bond(X) :- single_or_double_bond(X).
bond(X) :- single_or_aromatic_bond(X).
bond(X) :- double_or_aromatic_bond(X).
bond(X) :- triple_bond(X).
single_or_double_bond(X) :- single_bond(X).
single_or_double_bond(X) :- double_bond(X).
single_or_aromatic_bond(X) :- single_bond(X).
single_or_aromatic_bond(X) :- aromatic_bond(X).
double_or_aromatic_bond(X) :- double_bond(X).
double_or_aromatic_bond(X) :- aromatic_bond(X).
single_bond_either_up_or_down_stereochemistry(X) :- single_bond_up_stereochemistry(X).
single_bond_either_up_or_down_stereochemistry(X) :- single_bond_down_stereochemistry(X).
either_ring_or_chain_topology(X) :- ring_topology(X).
either_ring_or_chain_topology(X) :- chain_topology(X).
bond_made_or_broken_and_bond_order_changes(X) :- bond_made_or_broken(X), bond_order_changes(X).
bond_made_or_broken_and_a_center(X) :- bond_made_or_broken(X), a_center(X).
bond_made_or_broken_and_bond_order_changes_and_a_Center(X) :- bond_made_or_broken(X), bond_order_changes(X), a_center(X).
has_binding_with(X,Y) :- has_binding(Y,X).
number_of_atoms(molecule1,20).
number_of_bonds(molecule1,22).
number_of_atom_lists(molecule1,0).
has_binding_with(atom_1_1,atom_1_2).
first_bound_atom(bond1,atom_1_1).
second_bound_atom(bond1,atom_1_2).
single_bond(bond1).
non_stereo_bond(bond1).
either_ring_or_chain_topology(bond1).
unmarked(bond1).
has_binding_with(atom_1_1,atom_1_12).
first_bound_atom(bond2,atom_1_1).
second_bound_atom(bond2,atom_1_12).
single_bond(bond2).
non_stereo_bond(bond2).
either_ring_or_chain_topology(bond2).
unmarked(bond2).
has_binding_with(atom_1_1,atom_1_20).
first_bound_atom(bond3,atom_1_1).
second_bound_atom(bond3,atom_1_20).
double_bond(bond3).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3).
either_ring_or_chain_topology(bond3).
unmarked(bond3).
has_binding_with(atom_1_2,atom_1_3).
first_bound_atom(bond4,atom_1_2).
second_bound_atom(bond4,atom_1_3).
double_bond(bond4).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4).
either_ring_or_chain_topology(bond4).
unmarked(bond4).
has_binding_with(atom_1_2,atom_1_7).
first_bound_atom(bond5,atom_1_2).
second_bound_atom(bond5,atom_1_7).
single_bond(bond5).
non_stereo_bond(bond5).
either_ring_or_chain_topology(bond5).
unmarked(bond5).
has_binding_with(atom_1_3,atom_1_4).
first_bound_atom(bond6,atom_1_3).
second_bound_atom(bond6,atom_1_4).
single_bond(bond6).
non_stereo_bond(bond6).
either_ring_or_chain_topology(bond6).
unmarked(bond6).
has_binding_with(atom_1_3,atom_1_10).
first_bound_atom(bond7,atom_1_3).
second_bound_atom(bond7,atom_1_10).
single_bond(bond7).
non_stereo_bond(bond7).
either_ring_or_chain_topology(bond7).
unmarked(bond7).
has_binding_with(atom_1_4,atom_1_5).
first_bound_atom(bond8,atom_1_4).
second_bound_atom(bond8,atom_1_5).
double_bond(bond8).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond8).
either_ring_or_chain_topology(bond8).
unmarked(bond8).
has_binding_with(atom_1_5,atom_1_6).
first_bound_atom(bond9,atom_1_5).
second_bound_atom(bond9,atom_1_6).
single_bond(bond9).
non_stereo_bond(bond9).
either_ring_or_chain_topology(bond9).
unmarked(bond9).
has_binding_with(atom_1_5,atom_1_9).
first_bound_atom(bond10,atom_1_5).
second_bound_atom(bond10,atom_1_9).
single_bond(bond10).
non_stereo_bond(bond10).
either_ring_or_chain_topology(bond10).
unmarked(bond10).
has_binding_with(atom_1_6,atom_1_7).
first_bound_atom(bond11,atom_1_6).
second_bound_atom(bond11,atom_1_7).
double_bond(bond11).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond11).
either_ring_or_chain_topology(bond11).
unmarked(bond11).
has_binding_with(atom_1_7,atom_1_8).
first_bound_atom(bond12,atom_1_7).
second_bound_atom(bond12,atom_1_8).
single_bond(bond12).
non_stereo_bond(bond12).
either_ring_or_chain_topology(bond12).
unmarked(bond12).
has_binding_with(atom_1_10,atom_1_11).
first_bound_atom(bond13,atom_1_10).
second_bound_atom(bond13,atom_1_11).
single_bond(bond13).
non_stereo_bond(bond13).
either_ring_or_chain_topology(bond13).
unmarked(bond13).
has_binding_with(atom_1_11,atom_1_12).
first_bound_atom(bond14,atom_1_11).
second_bound_atom(bond14,atom_1_12).
double_bond(bond14).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond14).
either_ring_or_chain_topology(bond14).
unmarked(bond14).
has_binding_with(atom_1_12,atom_1_13).
first_bound_atom(bond15,atom_1_12).
second_bound_atom(bond15,atom_1_13).
single_bond(bond15).
non_stereo_bond(bond15).
either_ring_or_chain_topology(bond15).
unmarked(bond15).
has_binding_with(atom_1_13,atom_1_14).
first_bound_atom(bond16,atom_1_13).
second_bound_atom(bond16,atom_1_14).
single_bond(bond16).
non_stereo_bond(bond16).
either_ring_or_chain_topology(bond16).
unmarked(bond16).
has_binding_with(atom_1_13,atom_1_18).
first_bound_atom(bond17,atom_1_13).
second_bound_atom(bond17,atom_1_18).
double_bond(bond17).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond17).
either_ring_or_chain_topology(bond17).
unmarked(bond17).
has_binding_with(atom_1_14,atom_1_15).
first_bound_atom(bond18,atom_1_14).
second_bound_atom(bond18,atom_1_15).
double_bond(bond18).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond18).
either_ring_or_chain_topology(bond18).
unmarked(bond18).
has_binding_with(atom_1_15,atom_1_16).
first_bound_atom(bond19,atom_1_15).
second_bound_atom(bond19,atom_1_16).
single_bond(bond19).
non_stereo_bond(bond19).
either_ring_or_chain_topology(bond19).
unmarked(bond19).
has_binding_with(atom_1_16,atom_1_17).
first_bound_atom(bond20,atom_1_16).
second_bound_atom(bond20,atom_1_17).
double_bond(bond20).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond20).
either_ring_or_chain_topology(bond20).
unmarked(bond20).
has_binding_with(atom_1_16,atom_1_19).
first_bound_atom(bond21,atom_1_16).
second_bound_atom(bond21,atom_1_19).
single_bond(bond21).
non_stereo_bond(bond21).
either_ring_or_chain_topology(bond21).
unmarked(bond21).
has_binding_with(atom_1_17,atom_1_18).
first_bound_atom(bond22,atom_1_17).
second_bound_atom(bond22,atom_1_18).
single_bond(bond22).
non_stereo_bond(bond22).
either_ring_or_chain_topology(bond22).
unmarked(bond22).
is_atom(atom_1_1).
atom_number(molecule1,atom_1_1,1).
atom_coordinate_x(atom_1_1,5.3203).
atom_coordinate_y(atom_1_1,-2.3043).
atom_coordinate_z(atom_1_1,0.0000).
atom_symbol(atom_1_1,c).
mass_difference(atom_1_1,0).
charge(atom_1_1,0).
atom_atom_mapping_number(atom_1_1,0).
is_atom(atom_1_2).
atom_number(molecule1,atom_1_2,2).
atom_coordinate_x(atom_1_2,3.9874).
atom_coordinate_y(atom_1_2,-2.3043).
atom_coordinate_z(atom_1_2,0.0000).
atom_symbol(atom_1_2,c).
mass_difference(atom_1_2,0).
charge(atom_1_2,0).
atom_atom_mapping_number(atom_1_2,0).
is_atom(atom_1_3).
atom_number(molecule1,atom_1_3,3).
atom_coordinate_x(atom_1_3,3.3209).
atom_coordinate_y(atom_1_3,-3.4565).
atom_coordinate_z(atom_1_3,0.0000).
atom_symbol(atom_1_3,c).
mass_difference(atom_1_3,0).
charge(atom_1_3,0).
atom_atom_mapping_number(atom_1_3,0).
is_atom(atom_1_4).
atom_number(molecule1,atom_1_4,4).
atom_coordinate_x(atom_1_4,1.9880).
atom_coordinate_y(atom_1_4,-3.4565).
atom_coordinate_z(atom_1_4,0.0000).
atom_symbol(atom_1_4,c).
mass_difference(atom_1_4,0).
charge(atom_1_4,0).
atom_atom_mapping_number(atom_1_4,0).
is_atom(atom_1_5).
atom_number(molecule1,atom_1_5,5).
atom_coordinate_x(atom_1_5,1.3329).
atom_coordinate_y(atom_1_5,-2.3043).
atom_coordinate_z(atom_1_5,0.0000).
atom_symbol(atom_1_5,c).
mass_difference(atom_1_5,0).
charge(atom_1_5,0).
atom_atom_mapping_number(atom_1_5,0).
is_atom(atom_1_6).
atom_number(molecule1,atom_1_6,6).
atom_coordinate_x(atom_1_6,1.9880).
atom_coordinate_y(atom_1_6,-1.1522).
atom_coordinate_z(atom_1_6,0.0000).
atom_symbol(atom_1_6,c).
mass_difference(atom_1_6,0).
charge(atom_1_6,0).
atom_atom_mapping_number(atom_1_6,0).
is_atom(atom_1_7).
atom_number(molecule1,atom_1_7,7).
atom_coordinate_x(atom_1_7,3.3209).
atom_coordinate_y(atom_1_7,-1.1522).
atom_coordinate_z(atom_1_7,0.0000).
atom_symbol(atom_1_7,c).
mass_difference(atom_1_7,0).
charge(atom_1_7,0).
atom_atom_mapping_number(atom_1_7,0).
is_atom(atom_1_8).
atom_number(molecule1,atom_1_8,8).
atom_coordinate_x(atom_1_8,3.9874).
atom_coordinate_y(atom_1_8,0.0000).
atom_coordinate_z(atom_1_8,0.0000).
atom_symbol(atom_1_8,o).
mass_difference(atom_1_8,0).
charge(atom_1_8,0).
atom_atom_mapping_number(atom_1_8,0).
is_atom(atom_1_9).
atom_number(molecule1,atom_1_9,9).
atom_coordinate_x(atom_1_9,0.0000).
atom_coordinate_y(atom_1_9,-2.3043).
atom_coordinate_z(atom_1_9,0.0000).
atom_symbol(atom_1_9,o).
mass_difference(atom_1_9,0).
charge(atom_1_9,0).
atom_atom_mapping_number(atom_1_9,0).
is_atom(atom_1_10).
atom_number(molecule1,atom_1_10,10).
atom_coordinate_x(atom_1_10,3.9874).
atom_coordinate_y(atom_1_10,-4.6086).
atom_coordinate_z(atom_1_10,0.0000).
atom_symbol(atom_1_10,o).
mass_difference(atom_1_10,0).
charge(atom_1_10,0).
atom_atom_mapping_number(atom_1_10,0).
is_atom(atom_1_11).
atom_number(molecule1,atom_1_11,11).
atom_coordinate_x(atom_1_11,5.3203).
atom_coordinate_y(atom_1_11,-4.6086).
atom_coordinate_z(atom_1_11,0.0000).
atom_symbol(atom_1_11,c).
mass_difference(atom_1_11,0).
charge(atom_1_11,0).
atom_atom_mapping_number(atom_1_11,0).
is_atom(atom_1_12).
atom_number(molecule1,atom_1_12,12).
atom_coordinate_x(atom_1_12,5.9754).
atom_coordinate_y(atom_1_12,-3.4565).
atom_coordinate_z(atom_1_12,0.0000).
atom_symbol(atom_1_12,c).
mass_difference(atom_1_12,0).
charge(atom_1_12,0).
atom_atom_mapping_number(atom_1_12,0).
is_atom(atom_1_13).
atom_number(molecule1,atom_1_13,13).
atom_coordinate_x(atom_1_13,7.3083).
atom_coordinate_y(atom_1_13,-3.4565).
atom_coordinate_z(atom_1_13,0.0000).
atom_symbol(atom_1_13,c).
mass_difference(atom_1_13,0).
charge(atom_1_13,0).
atom_atom_mapping_number(atom_1_13,0).
is_atom(atom_1_14).
atom_number(molecule1,atom_1_14,14).
atom_coordinate_x(atom_1_14,7.9748).
atom_coordinate_y(atom_1_14,-2.3043).
atom_coordinate_z(atom_1_14,0.0000).
atom_symbol(atom_1_14,c).
mass_difference(atom_1_14,0).
charge(atom_1_14,0).
atom_atom_mapping_number(atom_1_14,0).
is_atom(atom_1_15).
atom_number(molecule1,atom_1_15,15).
atom_coordinate_x(atom_1_15,9.3077).
atom_coordinate_y(atom_1_15,-2.3043).
atom_coordinate_z(atom_1_15,0.0000).
atom_symbol(atom_1_15,c).
mass_difference(atom_1_15,0).
charge(atom_1_15,0).
atom_atom_mapping_number(atom_1_15,0).
is_atom(atom_1_16).
atom_number(molecule1,atom_1_16,16).
atom_coordinate_x(atom_1_16,9.9628).
atom_coordinate_y(atom_1_16,-3.4565).
atom_coordinate_z(atom_1_16,0.0000).
atom_symbol(atom_1_16,c).
mass_difference(atom_1_16,0).
charge(atom_1_16,0).
atom_atom_mapping_number(atom_1_16,0).
is_atom(atom_1_17).
atom_number(molecule1,atom_1_17,17).
atom_coordinate_x(atom_1_17,9.3077).
atom_coordinate_y(atom_1_17,-4.6086).
atom_coordinate_z(atom_1_17,0.0000).
atom_symbol(atom_1_17,c).
mass_difference(atom_1_17,0).
charge(atom_1_17,0).
atom_atom_mapping_number(atom_1_17,0).
is_atom(atom_1_18).
atom_number(molecule1,atom_1_18,18).
atom_coordinate_x(atom_1_18,7.9748).
atom_coordinate_y(atom_1_18,-4.6086).
atom_coordinate_z(atom_1_18,0.0000).
atom_symbol(atom_1_18,c).
mass_difference(atom_1_18,0).
charge(atom_1_18,0).
atom_atom_mapping_number(atom_1_18,0).
is_atom(atom_1_19).
atom_number(molecule1,atom_1_19,19).
atom_coordinate_x(atom_1_19,11.2957).
atom_coordinate_y(atom_1_19,-3.4565).
atom_coordinate_z(atom_1_19,0.0000).
atom_symbol(atom_1_19,o).
mass_difference(atom_1_19,0).
charge(atom_1_19,0).
atom_atom_mapping_number(atom_1_19,0).
is_atom(atom_1_20).
atom_number(molecule1,atom_1_20,20).
atom_coordinate_x(atom_1_20,5.9754).
atom_coordinate_y(atom_1_20,-1.1522).
atom_coordinate_z(atom_1_20,0.0000).
atom_symbol(atom_1_20,o).
mass_difference(atom_1_20,0).
charge(atom_1_20,0).
atom_atom_mapping_number(atom_1_20,0).
dsstox_rid(molecule1,22308).
dsstox_cid(molecule1,2308).
dsstox_generic_sid(molecule1,22308).
% constadb6a8bf4b002fe87cb488305ad6329ca0f507a2a7d718bf8d0aa5b2 --> 1_NCTRER_v4b
dsstox_fileid(molecule1,constadb6a8bf4b002fe87cb488305ad6329ca0f507a2a7d718bf8d0aa5b2).
structure_formula(molecule1,c15h10o5).
structure_molecularweight(molecule1,270.2369).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule1,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule1,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule1,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule1,genistein).
% const986d3a63c21e7d2d8ee3b0068b6042b3ec12e00723e30e2ba776340b --> 446-72-0
testsubstance_casrn(molecule1,const986d3a63c21e7d2d8ee3b0068b6042b3ec12e00723e30e2ba776340b).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule1,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule1,blank).
% constaa7d3ccbb2cdc7d7a8acd55506c749c0942ce26890076abe79eeff0f --> 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
structure_chemicalname_iupac(molecule1,constaa7d3ccbb2cdc7d7a8acd55506c749c0942ce26890076abe79eeff0f).
% const68fca808634d8ae195f36bbca1380fa8b6b06fbdef30776f7acb0466 --> O=C(C(C(C=C3)=CC=C3O)=CO2)C1=C2C=C(O)C=C1O
structure_smiles(molecule1,const68fca808634d8ae195f36bbca1380fa8b6b06fbdef30776f7acb0466).
% const68fca808634d8ae195f36bbca1380fa8b6b06fbdef30776f7acb0466 --> O=C(C(C(C=C3)=CC=C3O)=CO2)C1=C2C=C(O)C=C1O
structure_parent_smiles(molecule1,const68fca808634d8ae195f36bbca1380fa8b6b06fbdef30776f7acb0466).
% const789770153f1c260ab0800caba156d1bfc37867df3502574454313d77 --> InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
structure_inchi(molecule1,const789770153f1c260ab0800caba156d1bfc37867df3502574454313d77).
% constabba597304ce1db453431d4b6e2d1e1d23479ded0d788a4138d002d3 --> TZBJGXHYKVUXJN-UHFFFAOYAH
structure_inchikey(molecule1,constabba597304ce1db453431d4b6e2d1e1d23479ded0d788a4138d002d3).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule1,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule1,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule1,rat).
% const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426 --> Phytoestrogens Isoflavones
chemclass_erb(molecule1,const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426).
er_rba(molecule1,0.436).
log_er_rba(molecule1,-0.36).
mean_er_rba_chemclass(molecule1,0.019).
f1_ring(molecule1,1).
f2_aromaticring(molecule1,1).
f3_phenolicring(molecule1,1).
f4_heteroatom(molecule1,0).
f5_phenol3nphenyl(molecule1,1).
f6_otherkeyfeatures(molecule1,0).
logp(molecule1,2.84).
note_nctrer(molecule1,blank).
number_of_atoms(molecule2,18).
number_of_bonds(molecule2,20).
number_of_atom_lists(molecule2,0).
has_binding_with(atom_2_1,atom_2_2).
first_bound_atom(bond23,atom_2_1).
second_bound_atom(bond23,atom_2_2).
single_bond(bond23).
non_stereo_bond(bond23).
either_ring_or_chain_topology(bond23).
unmarked(bond23).
has_binding_with(atom_2_1,atom_2_6).
first_bound_atom(bond24,atom_2_1).
second_bound_atom(bond24,atom_2_6).
double_bond(bond24).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond24).
either_ring_or_chain_topology(bond24).
unmarked(bond24).
has_binding_with(atom_2_1,atom_2_10).
first_bound_atom(bond25,atom_2_1).
second_bound_atom(bond25,atom_2_10).
single_bond(bond25).
non_stereo_bond(bond25).
either_ring_or_chain_topology(bond25).
unmarked(bond25).
has_binding_with(atom_2_2,atom_2_3).
first_bound_atom(bond26,atom_2_2).
second_bound_atom(bond26,atom_2_3).
single_bond(bond26).
non_stereo_bond(bond26).
either_ring_or_chain_topology(bond26).
unmarked(bond26).
has_binding_with(atom_2_3,atom_2_4).
first_bound_atom(bond27,atom_2_3).
second_bound_atom(bond27,atom_2_4).
single_bond(bond27).
non_stereo_bond(bond27).
either_ring_or_chain_topology(bond27).
unmarked(bond27).
has_binding_with(atom_2_4,atom_2_5).
first_bound_atom(bond28,atom_2_4).
second_bound_atom(bond28,atom_2_5).
single_bond(bond28).
non_stereo_bond(bond28).
either_ring_or_chain_topology(bond28).
unmarked(bond28).
has_binding_with(atom_2_4,atom_2_12).
first_bound_atom(bond29,atom_2_4).
second_bound_atom(bond29,atom_2_12).
single_bond(bond29).
single_bond_down_stereochemistry(bond29).
either_ring_or_chain_topology(bond29).
unmarked(bond29).
has_binding_with(atom_2_5,atom_2_6).
first_bound_atom(bond30,atom_2_5).
second_bound_atom(bond30,atom_2_6).
single_bond(bond30).
non_stereo_bond(bond30).
either_ring_or_chain_topology(bond30).
unmarked(bond30).
has_binding_with(atom_2_6,atom_2_7).
first_bound_atom(bond31,atom_2_6).
second_bound_atom(bond31,atom_2_7).
single_bond(bond31).
non_stereo_bond(bond31).
either_ring_or_chain_topology(bond31).
unmarked(bond31).
has_binding_with(atom_2_7,atom_2_8).
first_bound_atom(bond32,atom_2_7).
second_bound_atom(bond32,atom_2_8).
double_bond(bond32).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond32).
either_ring_or_chain_topology(bond32).
unmarked(bond32).
has_binding_with(atom_2_8,atom_2_9).
first_bound_atom(bond33,atom_2_8).
second_bound_atom(bond33,atom_2_9).
single_bond(bond33).
non_stereo_bond(bond33).
either_ring_or_chain_topology(bond33).
unmarked(bond33).
has_binding_with(atom_2_9,atom_2_10).
first_bound_atom(bond34,atom_2_9).
second_bound_atom(bond34,atom_2_10).
double_bond(bond34).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond34).
either_ring_or_chain_topology(bond34).
unmarked(bond34).
has_binding_with(atom_2_9,atom_2_11).
first_bound_atom(bond35,atom_2_9).
second_bound_atom(bond35,atom_2_11).
single_bond(bond35).
non_stereo_bond(bond35).
either_ring_or_chain_topology(bond35).
unmarked(bond35).
has_binding_with(atom_2_12,atom_2_13).
first_bound_atom(bond36,atom_2_12).
second_bound_atom(bond36,atom_2_13).
double_bond(bond36).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond36).
either_ring_or_chain_topology(bond36).
unmarked(bond36).
has_binding_with(atom_2_12,atom_2_17).
first_bound_atom(bond37,atom_2_12).
second_bound_atom(bond37,atom_2_17).
single_bond(bond37).
non_stereo_bond(bond37).
either_ring_or_chain_topology(bond37).
unmarked(bond37).
has_binding_with(atom_2_13,atom_2_14).
first_bound_atom(bond38,atom_2_13).
second_bound_atom(bond38,atom_2_14).
single_bond(bond38).
non_stereo_bond(bond38).
either_ring_or_chain_topology(bond38).
unmarked(bond38).
has_binding_with(atom_2_14,atom_2_15).
first_bound_atom(bond39,atom_2_14).
second_bound_atom(bond39,atom_2_15).
double_bond(bond39).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond39).
either_ring_or_chain_topology(bond39).
unmarked(bond39).
has_binding_with(atom_2_15,atom_2_16).
first_bound_atom(bond40,atom_2_15).
second_bound_atom(bond40,atom_2_16).
single_bond(bond40).
non_stereo_bond(bond40).
either_ring_or_chain_topology(bond40).
unmarked(bond40).
has_binding_with(atom_2_15,atom_2_18).
first_bound_atom(bond41,atom_2_15).
second_bound_atom(bond41,atom_2_18).
single_bond(bond41).
non_stereo_bond(bond41).
either_ring_or_chain_topology(bond41).
unmarked(bond41).
has_binding_with(atom_2_16,atom_2_17).
first_bound_atom(bond42,atom_2_16).
second_bound_atom(bond42,atom_2_17).
double_bond(bond42).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond42).
either_ring_or_chain_topology(bond42).
unmarked(bond42).
is_atom(atom_2_1).
atom_number(molecule2,atom_2_1,1).
atom_coordinate_x(atom_2_1,7.9737).
atom_coordinate_y(atom_2_1,-2.3040).
atom_coordinate_z(atom_2_1,0.0000).
atom_symbol(atom_2_1,c).
mass_difference(atom_2_1,0).
charge(atom_2_1,0).
atom_atom_mapping_number(atom_2_1,0).
is_atom(atom_2_2).
atom_number(molecule2,atom_2_2,2).
atom_coordinate_x(atom_2_2,7.3073).
atom_coordinate_y(atom_2_2,-3.4560).
atom_coordinate_z(atom_2_2,0.0000).
atom_symbol(atom_2_2,o).
mass_difference(atom_2_2,0).
charge(atom_2_2,0).
atom_atom_mapping_number(atom_2_2,0).
is_atom(atom_2_3).
atom_number(molecule2,atom_2_3,3).
atom_coordinate_x(atom_2_3,5.9746).
atom_coordinate_y(atom_2_3,-3.4560).
atom_coordinate_z(atom_2_3,0.0000).
atom_symbol(atom_2_3,c).
mass_difference(atom_2_3,0).
charge(atom_2_3,0).
atom_atom_mapping_number(atom_2_3,0).
is_atom(atom_2_4).
atom_number(molecule2,atom_2_4,4).
atom_coordinate_x(atom_2_4,5.3196).
atom_coordinate_y(atom_2_4,-2.3040).
atom_coordinate_z(atom_2_4,0.0000).
atom_symbol(atom_2_4,c).
mass_difference(atom_2_4,0).
charge(atom_2_4,0).
atom_atom_mapping_number(atom_2_4,0).
is_atom(atom_2_5).
atom_number(molecule2,atom_2_5,5).
atom_coordinate_x(atom_2_5,5.9746).
atom_coordinate_y(atom_2_5,-1.1520).
atom_coordinate_z(atom_2_5,0.0000).
atom_symbol(atom_2_5,c).
mass_difference(atom_2_5,0).
charge(atom_2_5,0).
atom_atom_mapping_number(atom_2_5,0).
is_atom(atom_2_6).
atom_number(molecule2,atom_2_6,6).
atom_coordinate_x(atom_2_6,7.3073).
atom_coordinate_y(atom_2_6,-1.1520).
atom_coordinate_z(atom_2_6,0.0000).
atom_symbol(atom_2_6,c).
mass_difference(atom_2_6,0).
charge(atom_2_6,0).
atom_atom_mapping_number(atom_2_6,0).
is_atom(atom_2_7).
atom_number(molecule2,atom_2_7,7).
atom_coordinate_x(atom_2_7,7.9737).
atom_coordinate_y(atom_2_7,0.0000).
atom_coordinate_z(atom_2_7,0.0000).
atom_symbol(atom_2_7,c).
mass_difference(atom_2_7,0).
charge(atom_2_7,0).
atom_atom_mapping_number(atom_2_7,0).
is_atom(atom_2_8).
atom_number(molecule2,atom_2_8,8).
atom_coordinate_x(atom_2_8,9.3064).
atom_coordinate_y(atom_2_8,0.0000).
atom_coordinate_z(atom_2_8,0.0000).
atom_symbol(atom_2_8,c).
mass_difference(atom_2_8,0).
charge(atom_2_8,0).
atom_atom_mapping_number(atom_2_8,0).
is_atom(atom_2_9).
atom_number(molecule2,atom_2_9,9).
atom_coordinate_x(atom_2_9,9.9615).
atom_coordinate_y(atom_2_9,-1.1520).
atom_coordinate_z(atom_2_9,0.0000).
atom_symbol(atom_2_9,c).
mass_difference(atom_2_9,0).
charge(atom_2_9,0).
atom_atom_mapping_number(atom_2_9,0).
is_atom(atom_2_10).
atom_number(molecule2,atom_2_10,10).
atom_coordinate_x(atom_2_10,9.3064).
atom_coordinate_y(atom_2_10,-2.3040).
atom_coordinate_z(atom_2_10,0.0000).
atom_symbol(atom_2_10,c).
mass_difference(atom_2_10,0).
charge(atom_2_10,0).
atom_atom_mapping_number(atom_2_10,0).
is_atom(atom_2_11).
atom_number(molecule2,atom_2_11,11).
atom_coordinate_x(atom_2_11,11.2942).
atom_coordinate_y(atom_2_11,-1.1520).
atom_coordinate_z(atom_2_11,0.0000).
atom_symbol(atom_2_11,o).
mass_difference(atom_2_11,0).
charge(atom_2_11,0).
atom_atom_mapping_number(atom_2_11,0).
is_atom(atom_2_12).
atom_number(molecule2,atom_2_12,12).
atom_coordinate_x(atom_2_12,3.9868).
atom_coordinate_y(atom_2_12,-2.3040).
atom_coordinate_z(atom_2_12,0.0000).
atom_symbol(atom_2_12,c).
mass_difference(atom_2_12,0).
charge(atom_2_12,0).
atom_atom_mapping_number(atom_2_12,0).
is_atom(atom_2_13).
atom_number(molecule2,atom_2_13,13).
atom_coordinate_x(atom_2_13,3.3205).
atom_coordinate_y(atom_2_13,-3.4560).
atom_coordinate_z(atom_2_13,0.0000).
atom_symbol(atom_2_13,c).
mass_difference(atom_2_13,0).
charge(atom_2_13,0).
atom_atom_mapping_number(atom_2_13,0).
is_atom(atom_2_14).
atom_number(molecule2,atom_2_14,14).
atom_coordinate_x(atom_2_14,1.9878).
atom_coordinate_y(atom_2_14,-3.4560).
atom_coordinate_z(atom_2_14,0.0000).
atom_symbol(atom_2_14,c).
mass_difference(atom_2_14,0).
charge(atom_2_14,0).
atom_atom_mapping_number(atom_2_14,0).
is_atom(atom_2_15).
atom_number(molecule2,atom_2_15,15).
atom_coordinate_x(atom_2_15,1.3327).
atom_coordinate_y(atom_2_15,-2.3040).
atom_coordinate_z(atom_2_15,0.0000).
atom_symbol(atom_2_15,c).
mass_difference(atom_2_15,0).
charge(atom_2_15,0).
atom_atom_mapping_number(atom_2_15,0).
is_atom(atom_2_16).
atom_number(molecule2,atom_2_16,16).
atom_coordinate_x(atom_2_16,1.9878).
atom_coordinate_y(atom_2_16,-1.1520).
atom_coordinate_z(atom_2_16,0.0000).
atom_symbol(atom_2_16,c).
mass_difference(atom_2_16,0).
charge(atom_2_16,0).
atom_atom_mapping_number(atom_2_16,0).
is_atom(atom_2_17).
atom_number(molecule2,atom_2_17,17).
atom_coordinate_x(atom_2_17,3.3205).
atom_coordinate_y(atom_2_17,-1.1520).
atom_coordinate_z(atom_2_17,0.0000).
atom_symbol(atom_2_17,c).
mass_difference(atom_2_17,0).
charge(atom_2_17,0).
atom_atom_mapping_number(atom_2_17,0).
is_atom(atom_2_18).
atom_number(molecule2,atom_2_18,18).
atom_coordinate_x(atom_2_18,0.0000).
atom_coordinate_y(atom_2_18,-2.3040).
atom_coordinate_z(atom_2_18,0.0000).
atom_symbol(atom_2_18,o).
mass_difference(atom_2_18,0).
charge(atom_2_18,0).
atom_atom_mapping_number(atom_2_18,0).
dsstox_rid(molecule2,22309).
dsstox_cid(molecule2,2309).
dsstox_generic_sid(molecule2,22309).
% constb970dd67c511c42e5e116fe78c765a3c13ee1c64e3232e7e0ecd13c0 --> 2_NCTRER_v4b
dsstox_fileid(molecule2,constb970dd67c511c42e5e116fe78c765a3c13ee1c64e3232e7e0ecd13c0).
structure_formula(molecule2,c15h14o3).
structure_molecularweight(molecule2,242.2699).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule2,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule2,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule2,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule2,equol).
% constf7b2e791a7d45126e2ede16df17f2fb401c9838bf81acbcf68dac8ed --> 531-95-3
testsubstance_casrn(molecule2,constf7b2e791a7d45126e2ede16df17f2fb401c9838bf81acbcf68dac8ed).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule2,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule2,stereochem).
% const8c357e04f31e78481490fee10dc0b0aef0eee9736298a581966bf9c4 --> (3S)-3-(4-hydroxyphenyl)chroman-7-ol
structure_chemicalname_iupac(molecule2,const8c357e04f31e78481490fee10dc0b0aef0eee9736298a581966bf9c4).
% conste71f93247aa3308dc0b7e8cc26a6bd93de388369e0c2a5524c8457f3 --> Oc1ccc(cc1)[C@@H]2Cc3ccc(O)cc3OC2
structure_smiles(molecule2,conste71f93247aa3308dc0b7e8cc26a6bd93de388369e0c2a5524c8457f3).
% conste71f93247aa3308dc0b7e8cc26a6bd93de388369e0c2a5524c8457f3 --> Oc1ccc(cc1)[C@@H]2Cc3ccc(O)cc3OC2
structure_parent_smiles(molecule2,conste71f93247aa3308dc0b7e8cc26a6bd93de388369e0c2a5524c8457f3).
% constc806dda2604ba378e784477d295e5176adabf268e457e934831e4bc9 --> InChI=1/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1
structure_inchi(molecule2,constc806dda2604ba378e784477d295e5176adabf268e457e934831e4bc9).
% const20f8b66e1620f7d23857cb75f9985b7c227a75590c6c7f573e7e98d3 --> ADFCQWZHKCXPAJ-GFCCVEGCBP
structure_inchikey(molecule2,const20f8b66e1620f7d23857cb75f9985b7c227a75590c6c7f573e7e98d3).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule2,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule2,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule2,rat).
% const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426 --> Phytoestrogens Isoflavones
chemclass_erb(molecule2,const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426).
er_rba(molecule2,0.151).
log_er_rba(molecule2,-0.82).
mean_er_rba_chemclass(molecule2,0.019).
f1_ring(molecule2,1).
f2_aromaticring(molecule2,1).
f3_phenolicring(molecule2,1).
f4_heteroatom(molecule2,0).
f5_phenol3nphenyl(molecule2,1).
f6_otherkeyfeatures(molecule2,0).
logp(molecule2,3.67).
number_of_atoms(molecule3,19).
number_of_bonds(molecule3,21).
number_of_atom_lists(molecule3,0).
has_binding_with(atom_3_1,atom_3_2).
first_bound_atom(bond43,atom_3_1).
second_bound_atom(bond43,atom_3_2).
single_bond(bond43).
non_stereo_bond(bond43).
either_ring_or_chain_topology(bond43).
unmarked(bond43).
has_binding_with(atom_3_1,atom_3_10).
first_bound_atom(bond44,atom_3_1).
second_bound_atom(bond44,atom_3_10).
double_bond(bond44).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond44).
either_ring_or_chain_topology(bond44).
unmarked(bond44).
has_binding_with(atom_3_1,atom_3_13).
first_bound_atom(bond45,atom_3_1).
second_bound_atom(bond45,atom_3_13).
single_bond(bond45).
non_stereo_bond(bond45).
either_ring_or_chain_topology(bond45).
unmarked(bond45).
has_binding_with(atom_3_2,atom_3_3).
first_bound_atom(bond46,atom_3_2).
second_bound_atom(bond46,atom_3_3).
single_bond(bond46).
non_stereo_bond(bond46).
either_ring_or_chain_topology(bond46).
unmarked(bond46).
has_binding_with(atom_3_2,atom_3_12).
first_bound_atom(bond47,atom_3_2).
second_bound_atom(bond47,atom_3_12).
double_bond(bond47).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond47).
either_ring_or_chain_topology(bond47).
unmarked(bond47).
has_binding_with(atom_3_3,atom_3_4).
first_bound_atom(bond48,atom_3_3).
second_bound_atom(bond48,atom_3_4).
single_bond(bond48).
non_stereo_bond(bond48).
either_ring_or_chain_topology(bond48).
unmarked(bond48).
has_binding_with(atom_3_3,atom_3_8).
first_bound_atom(bond49,atom_3_3).
second_bound_atom(bond49,atom_3_8).
double_bond(bond49).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond49).
either_ring_or_chain_topology(bond49).
unmarked(bond49).
has_binding_with(atom_3_4,atom_3_5).
first_bound_atom(bond50,atom_3_4).
second_bound_atom(bond50,atom_3_5).
double_bond(bond50).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond50).
either_ring_or_chain_topology(bond50).
unmarked(bond50).
has_binding_with(atom_3_5,atom_3_6).
first_bound_atom(bond51,atom_3_5).
second_bound_atom(bond51,atom_3_6).
single_bond(bond51).
non_stereo_bond(bond51).
either_ring_or_chain_topology(bond51).
unmarked(bond51).
has_binding_with(atom_3_6,atom_3_7).
first_bound_atom(bond52,atom_3_6).
second_bound_atom(bond52,atom_3_7).
double_bond(bond52).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond52).
either_ring_or_chain_topology(bond52).
unmarked(bond52).
has_binding_with(atom_3_6,atom_3_11).
first_bound_atom(bond53,atom_3_6).
second_bound_atom(bond53,atom_3_11).
single_bond(bond53).
non_stereo_bond(bond53).
either_ring_or_chain_topology(bond53).
unmarked(bond53).
has_binding_with(atom_3_7,atom_3_8).
first_bound_atom(bond54,atom_3_7).
second_bound_atom(bond54,atom_3_8).
single_bond(bond54).
non_stereo_bond(bond54).
either_ring_or_chain_topology(bond54).
unmarked(bond54).
has_binding_with(atom_3_8,atom_3_9).
first_bound_atom(bond55,atom_3_8).
second_bound_atom(bond55,atom_3_9).
single_bond(bond55).
non_stereo_bond(bond55).
either_ring_or_chain_topology(bond55).
unmarked(bond55).
has_binding_with(atom_3_9,atom_3_10).
first_bound_atom(bond56,atom_3_9).
second_bound_atom(bond56,atom_3_10).
single_bond(bond56).
non_stereo_bond(bond56).
either_ring_or_chain_topology(bond56).
unmarked(bond56).
has_binding_with(atom_3_13,atom_3_14).
first_bound_atom(bond57,atom_3_13).
second_bound_atom(bond57,atom_3_14).
double_bond(bond57).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond57).
either_ring_or_chain_topology(bond57).
unmarked(bond57).
has_binding_with(atom_3_13,atom_3_18).
first_bound_atom(bond58,atom_3_13).
second_bound_atom(bond58,atom_3_18).
single_bond(bond58).
non_stereo_bond(bond58).
either_ring_or_chain_topology(bond58).
unmarked(bond58).
has_binding_with(atom_3_14,atom_3_15).
first_bound_atom(bond59,atom_3_14).
second_bound_atom(bond59,atom_3_15).
single_bond(bond59).
non_stereo_bond(bond59).
either_ring_or_chain_topology(bond59).
unmarked(bond59).
has_binding_with(atom_3_15,atom_3_16).
first_bound_atom(bond60,atom_3_15).
second_bound_atom(bond60,atom_3_16).
double_bond(bond60).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond60).
either_ring_or_chain_topology(bond60).
unmarked(bond60).
has_binding_with(atom_3_16,atom_3_17).
first_bound_atom(bond61,atom_3_16).
second_bound_atom(bond61,atom_3_17).
single_bond(bond61).
non_stereo_bond(bond61).
either_ring_or_chain_topology(bond61).
unmarked(bond61).
has_binding_with(atom_3_16,atom_3_19).
first_bound_atom(bond62,atom_3_16).
second_bound_atom(bond62,atom_3_19).
single_bond(bond62).
non_stereo_bond(bond62).
either_ring_or_chain_topology(bond62).
unmarked(bond62).
has_binding_with(atom_3_17,atom_3_18).
first_bound_atom(bond63,atom_3_17).
second_bound_atom(bond63,atom_3_18).
double_bond(bond63).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond63).
either_ring_or_chain_topology(bond63).
unmarked(bond63).
is_atom(atom_3_1).
atom_number(molecule3,atom_3_1,1).
atom_coordinate_x(atom_3_1,5.3205).
atom_coordinate_y(atom_3_1,-2.3044).
atom_coordinate_z(atom_3_1,0.0000).
atom_symbol(atom_3_1,c).
mass_difference(atom_3_1,0).
charge(atom_3_1,0).
atom_atom_mapping_number(atom_3_1,0).
is_atom(atom_3_2).
atom_number(molecule3,atom_3_2,2).
atom_coordinate_x(atom_3_2,5.9756).
atom_coordinate_y(atom_3_2,-1.1522).
atom_coordinate_z(atom_3_2,0.0000).
atom_symbol(atom_3_2,c).
mass_difference(atom_3_2,0).
charge(atom_3_2,0).
atom_atom_mapping_number(atom_3_2,0).
is_atom(atom_3_3).
atom_number(molecule3,atom_3_3,3).
atom_coordinate_x(atom_3_3,7.3086).
atom_coordinate_y(atom_3_3,-1.1522).
atom_coordinate_z(atom_3_3,0.0000).
atom_symbol(atom_3_3,c).
mass_difference(atom_3_3,0).
charge(atom_3_3,0).
atom_atom_mapping_number(atom_3_3,0).
is_atom(atom_3_4).
atom_number(molecule3,atom_3_4,4).
atom_coordinate_x(atom_3_4,7.9751).
atom_coordinate_y(atom_3_4,0.0000).
atom_coordinate_z(atom_3_4,0.0000).
atom_symbol(atom_3_4,c).
mass_difference(atom_3_4,0).
charge(atom_3_4,0).
atom_atom_mapping_number(atom_3_4,0).
is_atom(atom_3_5).
atom_number(molecule3,atom_3_5,5).
atom_coordinate_x(atom_3_5,9.3080).
atom_coordinate_y(atom_3_5,0.0000).
atom_coordinate_z(atom_3_5,0.0000).
atom_symbol(atom_3_5,c).
mass_difference(atom_3_5,0).
charge(atom_3_5,0).
atom_atom_mapping_number(atom_3_5,0).
is_atom(atom_3_6).
atom_number(molecule3,atom_3_6,6).
atom_coordinate_x(atom_3_6,9.9632).
atom_coordinate_y(atom_3_6,-1.1522).
atom_coordinate_z(atom_3_6,0.0000).
atom_symbol(atom_3_6,c).
mass_difference(atom_3_6,0).
charge(atom_3_6,0).
atom_atom_mapping_number(atom_3_6,0).
is_atom(atom_3_7).
atom_number(molecule3,atom_3_7,7).
atom_coordinate_x(atom_3_7,9.3080).
atom_coordinate_y(atom_3_7,-2.3044).
atom_coordinate_z(atom_3_7,0.0000).
atom_symbol(atom_3_7,c).
mass_difference(atom_3_7,0).
charge(atom_3_7,0).
atom_atom_mapping_number(atom_3_7,0).
is_atom(atom_3_8).
atom_number(molecule3,atom_3_8,8).
atom_coordinate_x(atom_3_8,7.9751).
atom_coordinate_y(atom_3_8,-2.3044).
atom_coordinate_z(atom_3_8,0.0000).
atom_symbol(atom_3_8,c).
mass_difference(atom_3_8,0).
charge(atom_3_8,0).
atom_atom_mapping_number(atom_3_8,0).
is_atom(atom_3_9).
atom_number(molecule3,atom_3_9,9).
atom_coordinate_x(atom_3_9,7.3086).
atom_coordinate_y(atom_3_9,-3.4566).
atom_coordinate_z(atom_3_9,0.0000).
atom_symbol(atom_3_9,o).
mass_difference(atom_3_9,0).
charge(atom_3_9,0).
atom_atom_mapping_number(atom_3_9,0).
is_atom(atom_3_10).
atom_number(molecule3,atom_3_10,10).
atom_coordinate_x(atom_3_10,5.9756).
atom_coordinate_y(atom_3_10,-3.4566).
atom_coordinate_z(atom_3_10,0.0000).
atom_symbol(atom_3_10,c).
mass_difference(atom_3_10,0).
charge(atom_3_10,0).
atom_atom_mapping_number(atom_3_10,0).
is_atom(atom_3_11).
atom_number(molecule3,atom_3_11,11).
atom_coordinate_x(atom_3_11,11.2961).
atom_coordinate_y(atom_3_11,-1.1522).
atom_coordinate_z(atom_3_11,0.0000).
atom_symbol(atom_3_11,o).
mass_difference(atom_3_11,0).
charge(atom_3_11,0).
atom_atom_mapping_number(atom_3_11,0).
is_atom(atom_3_12).
atom_number(molecule3,atom_3_12,12).
atom_coordinate_x(atom_3_12,5.3205).
atom_coordinate_y(atom_3_12,0.0000).
atom_coordinate_z(atom_3_12,0.0000).
atom_symbol(atom_3_12,o).
mass_difference(atom_3_12,0).
charge(atom_3_12,0).
atom_atom_mapping_number(atom_3_12,0).
is_atom(atom_3_13).
atom_number(molecule3,atom_3_13,13).
atom_coordinate_x(atom_3_13,3.9875).
atom_coordinate_y(atom_3_13,-2.3044).
atom_coordinate_z(atom_3_13,0.0000).
atom_symbol(atom_3_13,c).
mass_difference(atom_3_13,0).
charge(atom_3_13,0).
atom_atom_mapping_number(atom_3_13,0).
is_atom(atom_3_14).
atom_number(molecule3,atom_3_14,14).
atom_coordinate_x(atom_3_14,3.3211).
atom_coordinate_y(atom_3_14,-3.4566).
atom_coordinate_z(atom_3_14,0.0000).
atom_symbol(atom_3_14,c).
mass_difference(atom_3_14,0).
charge(atom_3_14,0).
atom_atom_mapping_number(atom_3_14,0).
is_atom(atom_3_15).
atom_number(molecule3,atom_3_15,15).
atom_coordinate_x(atom_3_15,1.9881).
atom_coordinate_y(atom_3_15,-3.4566).
atom_coordinate_z(atom_3_15,0.0000).
atom_symbol(atom_3_15,c).
mass_difference(atom_3_15,0).
charge(atom_3_15,0).
atom_atom_mapping_number(atom_3_15,0).
is_atom(atom_3_16).
atom_number(molecule3,atom_3_16,16).
atom_coordinate_x(atom_3_16,1.3329).
atom_coordinate_y(atom_3_16,-2.3044).
atom_coordinate_z(atom_3_16,0.0000).
atom_symbol(atom_3_16,c).
mass_difference(atom_3_16,0).
charge(atom_3_16,0).
atom_atom_mapping_number(atom_3_16,0).
is_atom(atom_3_17).
atom_number(molecule3,atom_3_17,17).
atom_coordinate_x(atom_3_17,1.9881).
atom_coordinate_y(atom_3_17,-1.1522).
atom_coordinate_z(atom_3_17,0.0000).
atom_symbol(atom_3_17,c).
mass_difference(atom_3_17,0).
charge(atom_3_17,0).
atom_atom_mapping_number(atom_3_17,0).
is_atom(atom_3_18).
atom_number(molecule3,atom_3_18,18).
atom_coordinate_x(atom_3_18,3.3211).
atom_coordinate_y(atom_3_18,-1.1522).
atom_coordinate_z(atom_3_18,0.0000).
atom_symbol(atom_3_18,c).
mass_difference(atom_3_18,0).
charge(atom_3_18,0).
atom_atom_mapping_number(atom_3_18,0).
is_atom(atom_3_19).
atom_number(molecule3,atom_3_19,19).
atom_coordinate_x(atom_3_19,0.0000).
atom_coordinate_y(atom_3_19,-2.3044).
atom_coordinate_z(atom_3_19,0.0000).
atom_symbol(atom_3_19,o).
mass_difference(atom_3_19,0).
charge(atom_3_19,0).
atom_atom_mapping_number(atom_3_19,0).
dsstox_rid(molecule3,22310).
dsstox_cid(molecule3,2310).
dsstox_generic_sid(molecule3,22310).
% const0c74caca15ec0993c32a42b3acdaca4da596fa066f7ce50d4451d9b3 --> 3_NCTRER_v4b
dsstox_fileid(molecule3,const0c74caca15ec0993c32a42b3acdaca4da596fa066f7ce50d4451d9b3).
structure_formula(molecule3,c15h10o4).
structure_molecularweight(molecule3,254.2375).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule3,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule3,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule3,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule3,daidzein).
% const497572fa603e45e51759f0f3025be17767d0c1f8aee0f7bd47758629 --> 486-66-8
testsubstance_casrn(molecule3,const497572fa603e45e51759f0f3025be17767d0c1f8aee0f7bd47758629).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule3,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constbe79e0135a826a33033ac001761a68da4e1e782f818f8384d4b13398 --> 7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
structure_chemicalname_iupac(molecule3,constbe79e0135a826a33033ac001761a68da4e1e782f818f8384d4b13398).
% const1f991dcafda991b06fb688500d9711a4fce938e9113845cdc843518f --> O=C1C(C3=CC=C(O)C=C3)=COC2=C1C=CC(O)=C2
structure_smiles(molecule3,const1f991dcafda991b06fb688500d9711a4fce938e9113845cdc843518f).
% const1f991dcafda991b06fb688500d9711a4fce938e9113845cdc843518f --> O=C1C(C3=CC=C(O)C=C3)=COC2=C1C=CC(O)=C2
structure_parent_smiles(molecule3,const1f991dcafda991b06fb688500d9711a4fce938e9113845cdc843518f).
% conste512a1e7a90e25e952d541ea91ccdd06a5bd831cdcf26b4dce9513da --> InChI=1/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
structure_inchi(molecule3,conste512a1e7a90e25e952d541ea91ccdd06a5bd831cdcf26b4dce9513da).
% const70addc1c5293bad9ed76f74e4371b79e7717cb1be27813d87792d051 --> ZQSIJRDFPHDXIC-UHFFFAOYAG
structure_inchikey(molecule3,const70addc1c5293bad9ed76f74e4371b79e7717cb1be27813d87792d051).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule3,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule3,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule3,rat).
% const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426 --> Phytoestrogens Isoflavones
chemclass_erb(molecule3,const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426).
er_rba(molecule3,0.022).
log_er_rba(molecule3,-1.65).
mean_er_rba_chemclass(molecule3,0.019).
f1_ring(molecule3,1).
f2_aromaticring(molecule3,1).
f3_phenolicring(molecule3,1).
f4_heteroatom(molecule3,0).
f5_phenol3nphenyl(molecule3,1).
f6_otherkeyfeatures(molecule3,0).
logp(molecule3,2.55).
number_of_atoms(molecule4,20).
number_of_bonds(molecule4,22).
number_of_atom_lists(molecule4,0).
has_binding_with(atom_4_1,atom_4_2).
first_bound_atom(bond64,atom_4_1).
second_bound_atom(bond64,atom_4_2).
single_bond(bond64).
non_stereo_bond(bond64).
either_ring_or_chain_topology(bond64).
unmarked(bond64).
has_binding_with(atom_4_1,atom_4_10).
first_bound_atom(bond65,atom_4_1).
second_bound_atom(bond65,atom_4_10).
double_bond(bond65).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond65).
either_ring_or_chain_topology(bond65).
unmarked(bond65).
has_binding_with(atom_4_1,atom_4_13).
first_bound_atom(bond66,atom_4_1).
second_bound_atom(bond66,atom_4_13).
single_bond(bond66).
non_stereo_bond(bond66).
either_ring_or_chain_topology(bond66).
unmarked(bond66).
has_binding_with(atom_4_2,atom_4_3).
first_bound_atom(bond67,atom_4_2).
second_bound_atom(bond67,atom_4_3).
single_bond(bond67).
non_stereo_bond(bond67).
either_ring_or_chain_topology(bond67).
unmarked(bond67).
has_binding_with(atom_4_2,atom_4_12).
first_bound_atom(bond68,atom_4_2).
second_bound_atom(bond68,atom_4_12).
double_bond(bond68).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond68).
either_ring_or_chain_topology(bond68).
unmarked(bond68).
has_binding_with(atom_4_3,atom_4_4).
first_bound_atom(bond69,atom_4_3).
second_bound_atom(bond69,atom_4_4).
single_bond(bond69).
non_stereo_bond(bond69).
either_ring_or_chain_topology(bond69).
unmarked(bond69).
has_binding_with(atom_4_3,atom_4_8).
first_bound_atom(bond70,atom_4_3).
second_bound_atom(bond70,atom_4_8).
double_bond(bond70).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond70).
either_ring_or_chain_topology(bond70).
unmarked(bond70).
has_binding_with(atom_4_4,atom_4_5).
first_bound_atom(bond71,atom_4_4).
second_bound_atom(bond71,atom_4_5).
double_bond(bond71).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond71).
either_ring_or_chain_topology(bond71).
unmarked(bond71).
has_binding_with(atom_4_5,atom_4_6).
first_bound_atom(bond72,atom_4_5).
second_bound_atom(bond72,atom_4_6).
single_bond(bond72).
non_stereo_bond(bond72).
either_ring_or_chain_topology(bond72).
unmarked(bond72).
has_binding_with(atom_4_6,atom_4_7).
first_bound_atom(bond73,atom_4_6).
second_bound_atom(bond73,atom_4_7).
double_bond(bond73).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond73).
either_ring_or_chain_topology(bond73).
unmarked(bond73).
has_binding_with(atom_4_6,atom_4_11).
first_bound_atom(bond74,atom_4_6).
second_bound_atom(bond74,atom_4_11).
single_bond(bond74).
non_stereo_bond(bond74).
either_ring_or_chain_topology(bond74).
unmarked(bond74).
has_binding_with(atom_4_7,atom_4_8).
first_bound_atom(bond75,atom_4_7).
second_bound_atom(bond75,atom_4_8).
single_bond(bond75).
non_stereo_bond(bond75).
either_ring_or_chain_topology(bond75).
unmarked(bond75).
has_binding_with(atom_4_8,atom_4_9).
first_bound_atom(bond76,atom_4_8).
second_bound_atom(bond76,atom_4_9).
single_bond(bond76).
non_stereo_bond(bond76).
either_ring_or_chain_topology(bond76).
unmarked(bond76).
has_binding_with(atom_4_9,atom_4_10).
first_bound_atom(bond77,atom_4_9).
second_bound_atom(bond77,atom_4_10).
single_bond(bond77).
non_stereo_bond(bond77).
either_ring_or_chain_topology(bond77).
unmarked(bond77).
has_binding_with(atom_4_13,atom_4_14).
first_bound_atom(bond78,atom_4_13).
second_bound_atom(bond78,atom_4_14).
double_bond(bond78).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond78).
either_ring_or_chain_topology(bond78).
unmarked(bond78).
has_binding_with(atom_4_13,atom_4_18).
first_bound_atom(bond79,atom_4_13).
second_bound_atom(bond79,atom_4_18).
single_bond(bond79).
non_stereo_bond(bond79).
either_ring_or_chain_topology(bond79).
unmarked(bond79).
has_binding_with(atom_4_14,atom_4_15).
first_bound_atom(bond80,atom_4_14).
second_bound_atom(bond80,atom_4_15).
single_bond(bond80).
non_stereo_bond(bond80).
either_ring_or_chain_topology(bond80).
unmarked(bond80).
has_binding_with(atom_4_15,atom_4_16).
first_bound_atom(bond81,atom_4_15).
second_bound_atom(bond81,atom_4_16).
double_bond(bond81).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond81).
either_ring_or_chain_topology(bond81).
unmarked(bond81).
has_binding_with(atom_4_16,atom_4_17).
first_bound_atom(bond82,atom_4_16).
second_bound_atom(bond82,atom_4_17).
single_bond(bond82).
non_stereo_bond(bond82).
either_ring_or_chain_topology(bond82).
unmarked(bond82).
has_binding_with(atom_4_16,atom_4_19).
first_bound_atom(bond83,atom_4_16).
second_bound_atom(bond83,atom_4_19).
single_bond(bond83).
non_stereo_bond(bond83).
either_ring_or_chain_topology(bond83).
unmarked(bond83).
has_binding_with(atom_4_17,atom_4_18).
first_bound_atom(bond84,atom_4_17).
second_bound_atom(bond84,atom_4_18).
double_bond(bond84).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond84).
either_ring_or_chain_topology(bond84).
unmarked(bond84).
has_binding_with(atom_4_19,atom_4_20).
first_bound_atom(bond85,atom_4_19).
second_bound_atom(bond85,atom_4_20).
single_bond(bond85).
non_stereo_bond(bond85).
either_ring_or_chain_topology(bond85).
unmarked(bond85).
is_atom(atom_4_1).
atom_number(molecule4,atom_4_1,1).
atom_coordinate_x(atom_4_1,5.9863).
atom_coordinate_y(atom_4_1,-2.3107).
atom_coordinate_z(atom_4_1,0.0000).
atom_symbol(atom_4_1,c).
mass_difference(atom_4_1,0).
charge(atom_4_1,0).
atom_atom_mapping_number(atom_4_1,0).
is_atom(atom_4_2).
atom_number(molecule4,atom_4_2,2).
atom_coordinate_x(atom_4_2,6.6568).
atom_coordinate_y(atom_4_2,-1.1613).
atom_coordinate_z(atom_4_2,0.0000).
atom_symbol(atom_4_2,c).
mass_difference(atom_4_2,0).
charge(atom_4_2,0).
atom_atom_mapping_number(atom_4_2,0).
is_atom(atom_4_3).
atom_number(molecule4,atom_4_3,3).
atom_coordinate_x(atom_4_3,7.9857).
atom_coordinate_y(atom_4_3,-1.1613).
atom_coordinate_z(atom_4_3,0.0000).
atom_symbol(atom_4_3,c).
mass_difference(atom_4_3,0).
charge(atom_4_3,0).
atom_atom_mapping_number(atom_4_3,0).
is_atom(atom_4_4).
atom_number(molecule4,atom_4_4,4).
atom_coordinate_x(atom_4_4,8.6442).
atom_coordinate_y(atom_4_4,0.0000).
atom_coordinate_z(atom_4_4,0.0000).
atom_symbol(atom_4_4,c).
mass_difference(atom_4_4,0).
charge(atom_4_4,0).
atom_atom_mapping_number(atom_4_4,0).
is_atom(atom_4_5).
atom_number(molecule4,atom_4_5,5).
atom_coordinate_x(atom_4_5,9.9732).
atom_coordinate_y(atom_4_5,0.0000).
atom_coordinate_z(atom_4_5,0.0000).
atom_symbol(atom_4_5,c).
mass_difference(atom_4_5,0).
charge(atom_4_5,0).
atom_atom_mapping_number(atom_4_5,0).
is_atom(atom_4_6).
atom_number(molecule4,atom_4_6,6).
atom_coordinate_x(atom_4_6,10.6437).
atom_coordinate_y(atom_4_6,-1.1613).
atom_coordinate_z(atom_4_6,0.0000).
atom_symbol(atom_4_6,c).
mass_difference(atom_4_6,0).
charge(atom_4_6,0).
atom_atom_mapping_number(atom_4_6,0).
is_atom(atom_4_7).
atom_number(molecule4,atom_4_7,7).
atom_coordinate_x(atom_4_7,9.9732).
atom_coordinate_y(atom_4_7,-2.3107).
atom_coordinate_z(atom_4_7,0.0000).
atom_symbol(atom_4_7,c).
mass_difference(atom_4_7,0).
charge(atom_4_7,0).
atom_atom_mapping_number(atom_4_7,0).
is_atom(atom_4_8).
atom_number(molecule4,atom_4_8,8).
atom_coordinate_x(atom_4_8,8.6442).
atom_coordinate_y(atom_4_8,-2.3107).
atom_coordinate_z(atom_4_8,0.0000).
atom_symbol(atom_4_8,c).
mass_difference(atom_4_8,0).
charge(atom_4_8,0).
atom_atom_mapping_number(atom_4_8,0).
is_atom(atom_4_9).
atom_number(molecule4,atom_4_9,9).
atom_coordinate_x(atom_4_9,7.9857).
atom_coordinate_y(atom_4_9,-3.4601).
atom_coordinate_z(atom_4_9,0.0000).
atom_symbol(atom_4_9,o).
mass_difference(atom_4_9,0).
charge(atom_4_9,0).
atom_atom_mapping_number(atom_4_9,0).
is_atom(atom_4_10).
atom_number(molecule4,atom_4_10,10).
atom_coordinate_x(atom_4_10,6.6568).
atom_coordinate_y(atom_4_10,-3.4601).
atom_coordinate_z(atom_4_10,0.0000).
atom_symbol(atom_4_10,c).
mass_difference(atom_4_10,0).
charge(atom_4_10,0).
atom_atom_mapping_number(atom_4_10,0).
is_atom(atom_4_11).
atom_number(molecule4,atom_4_11,11).
atom_coordinate_x(atom_4_11,11.9726).
atom_coordinate_y(atom_4_11,-1.1613).
atom_coordinate_z(atom_4_11,0.0000).
atom_symbol(atom_4_11,o).
mass_difference(atom_4_11,0).
charge(atom_4_11,0).
atom_atom_mapping_number(atom_4_11,0).
is_atom(atom_4_12).
atom_number(molecule4,atom_4_12,12).
atom_coordinate_x(atom_4_12,5.9863).
atom_coordinate_y(atom_4_12,0.0000).
atom_coordinate_z(atom_4_12,0.0000).
atom_symbol(atom_4_12,o).
mass_difference(atom_4_12,0).
charge(atom_4_12,0).
atom_atom_mapping_number(atom_4_12,0).
is_atom(atom_4_13).
atom_number(molecule4,atom_4_13,13).
atom_coordinate_x(atom_4_13,4.6573).
atom_coordinate_y(atom_4_13,-2.3107).
atom_coordinate_z(atom_4_13,0.0000).
atom_symbol(atom_4_13,c).
mass_difference(atom_4_13,0).
charge(atom_4_13,0).
atom_atom_mapping_number(atom_4_13,0).
is_atom(atom_4_14).
atom_number(molecule4,atom_4_14,14).
atom_coordinate_x(atom_4_14,3.9869).
atom_coordinate_y(atom_4_14,-3.4601).
atom_coordinate_z(atom_4_14,0.0000).
atom_symbol(atom_4_14,c).
mass_difference(atom_4_14,0).
charge(atom_4_14,0).
atom_atom_mapping_number(atom_4_14,0).
is_atom(atom_4_15).
atom_number(molecule4,atom_4_15,15).
atom_coordinate_x(atom_4_15,2.6579).
atom_coordinate_y(atom_4_15,-3.4601).
atom_coordinate_z(atom_4_15,0.0000).
atom_symbol(atom_4_15,c).
mass_difference(atom_4_15,0).
charge(atom_4_15,0).
atom_atom_mapping_number(atom_4_15,0).
is_atom(atom_4_16).
atom_number(molecule4,atom_4_16,16).
atom_coordinate_x(atom_4_16,1.9994).
atom_coordinate_y(atom_4_16,-2.3107).
atom_coordinate_z(atom_4_16,0.0000).
atom_symbol(atom_4_16,c).
mass_difference(atom_4_16,0).
charge(atom_4_16,0).
atom_atom_mapping_number(atom_4_16,0).
is_atom(atom_4_17).
atom_number(molecule4,atom_4_17,17).
atom_coordinate_x(atom_4_17,2.6579).
atom_coordinate_y(atom_4_17,-1.1613).
atom_coordinate_z(atom_4_17,0.0000).
atom_symbol(atom_4_17,c).
mass_difference(atom_4_17,0).
charge(atom_4_17,0).
atom_atom_mapping_number(atom_4_17,0).
is_atom(atom_4_18).
atom_number(molecule4,atom_4_18,18).
atom_coordinate_x(atom_4_18,3.9869).
atom_coordinate_y(atom_4_18,-1.1613).
atom_coordinate_z(atom_4_18,0.0000).
atom_symbol(atom_4_18,c).
mass_difference(atom_4_18,0).
charge(atom_4_18,0).
atom_atom_mapping_number(atom_4_18,0).
is_atom(atom_4_19).
atom_number(molecule4,atom_4_19,19).
atom_coordinate_x(atom_4_19,0.6705).
atom_coordinate_y(atom_4_19,-2.3107).
atom_coordinate_z(atom_4_19,0.0000).
atom_symbol(atom_4_19,o).
mass_difference(atom_4_19,0).
charge(atom_4_19,0).
atom_atom_mapping_number(atom_4_19,0).
is_atom(atom_4_20).
atom_number(molecule4,atom_4_20,20).
atom_coordinate_x(atom_4_20,0.0000).
atom_coordinate_y(atom_4_20,-3.4601).
atom_coordinate_z(atom_4_20,0.0000).
atom_symbol(atom_4_20,c).
mass_difference(atom_4_20,0).
charge(atom_4_20,0).
atom_atom_mapping_number(atom_4_20,0).
dsstox_rid(molecule4,22311).
dsstox_cid(molecule4,2311).
dsstox_generic_sid(molecule4,22311).
% const94d431d21a5064046c27cc089ec86f7994e2ce377c25b8ddc07fc2c7 --> 4_NCTRER_v4b
dsstox_fileid(molecule4,const94d431d21a5064046c27cc089ec86f7994e2ce377c25b8ddc07fc2c7).
structure_formula(molecule4,c16h12o4).
structure_molecularweight(molecule4,268.2684).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule4,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule4,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule4,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule4,formononetin).
% const249477d3d1b9727f5ec96ca35a12027328b27560dea31d5691bcd905 --> 485-72-3
testsubstance_casrn(molecule4,const249477d3d1b9727f5ec96ca35a12027328b27560dea31d5691bcd905).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule4,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const50f3aa711fbb99b044f955aaaaaa6d579340484388892d709cd4fd5c --> 7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
structure_chemicalname_iupac(molecule4,const50f3aa711fbb99b044f955aaaaaa6d579340484388892d709cd4fd5c).
% const44a89ad00ead1e60bcc3f3f2c7282c0fb70363e8f628e715e34e723f --> O=C1C(C3=CC=C(OC)C=C3)=COC2=C1C=CC(O)=C2
structure_smiles(molecule4,const44a89ad00ead1e60bcc3f3f2c7282c0fb70363e8f628e715e34e723f).
% const44a89ad00ead1e60bcc3f3f2c7282c0fb70363e8f628e715e34e723f --> O=C1C(C3=CC=C(OC)C=C3)=COC2=C1C=CC(O)=C2
structure_parent_smiles(molecule4,const44a89ad00ead1e60bcc3f3f2c7282c0fb70363e8f628e715e34e723f).
% const9a325ff59005db1a2b33c22d22feafbeadbb968eec9be967f0331d3f --> InChI=1/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
structure_inchi(molecule4,const9a325ff59005db1a2b33c22d22feafbeadbb968eec9be967f0331d3f).
% constdb056663f2910c5d409c35ce292f61cdcedc5d0e2fa7f627407deffb --> HKQYGTCOTHHOMP-UHFFFAOYAJ
structure_inchikey(molecule4,constdb056663f2910c5d409c35ce292f61cdcedc5d0e2fa7f627407deffb).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule4,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule4,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule4,rat).
% const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426 --> Phytoestrogens Isoflavones
chemclass_erb(molecule4,const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426).
er_rba(molecule4,0.00104).
log_er_rba(molecule4,-2.98).
mean_er_rba_chemclass(molecule4,0.019).
f1_ring(molecule4,1).
f2_aromaticring(molecule4,1).
f3_phenolicring(molecule4,1).
f4_heteroatom(molecule4,0).
f5_phenol3nphenyl(molecule4,1).
f6_otherkeyfeatures(molecule4,0).
logp(molecule4,3.11).
number_of_atoms(molecule5,15).
number_of_bonds(molecule5,15).
number_of_atom_lists(molecule5,0).
has_binding_with(atom_5_1,atom_5_2).
first_bound_atom(bond86,atom_5_1).
second_bound_atom(bond86,atom_5_2).
double_bond(bond86).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond86).
either_ring_or_chain_topology(bond86).
unmarked(bond86).
has_binding_with(atom_5_1,atom_5_6).
first_bound_atom(bond87,atom_5_1).
second_bound_atom(bond87,atom_5_6).
single_bond(bond87).
non_stereo_bond(bond87).
either_ring_or_chain_topology(bond87).
unmarked(bond87).
has_binding_with(atom_5_1,atom_5_15).
first_bound_atom(bond88,atom_5_1).
second_bound_atom(bond88,atom_5_15).
single_bond(bond88).
non_stereo_bond(bond88).
either_ring_or_chain_topology(bond88).
unmarked(bond88).
has_binding_with(atom_5_2,atom_5_3).
first_bound_atom(bond89,atom_5_2).
second_bound_atom(bond89,atom_5_3).
single_bond(bond89).
non_stereo_bond(bond89).
either_ring_or_chain_topology(bond89).
unmarked(bond89).
has_binding_with(atom_5_3,atom_5_4).
first_bound_atom(bond90,atom_5_3).
second_bound_atom(bond90,atom_5_4).
double_bond(bond90).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond90).
either_ring_or_chain_topology(bond90).
unmarked(bond90).
has_binding_with(atom_5_4,atom_5_5).
first_bound_atom(bond91,atom_5_4).
second_bound_atom(bond91,atom_5_5).
single_bond(bond91).
non_stereo_bond(bond91).
either_ring_or_chain_topology(bond91).
unmarked(bond91).
has_binding_with(atom_5_4,atom_5_7).
first_bound_atom(bond92,atom_5_4).
second_bound_atom(bond92,atom_5_7).
single_bond(bond92).
non_stereo_bond(bond92).
either_ring_or_chain_topology(bond92).
unmarked(bond92).
has_binding_with(atom_5_5,atom_5_6).
first_bound_atom(bond93,atom_5_5).
second_bound_atom(bond93,atom_5_6).
double_bond(bond93).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond93).
either_ring_or_chain_topology(bond93).
unmarked(bond93).
has_binding_with(atom_5_7,atom_5_8).
first_bound_atom(bond94,atom_5_7).
second_bound_atom(bond94,atom_5_8).
single_bond(bond94).
non_stereo_bond(bond94).
either_ring_or_chain_topology(bond94).
unmarked(bond94).
has_binding_with(atom_5_8,atom_5_9).
first_bound_atom(bond95,atom_5_8).
second_bound_atom(bond95,atom_5_9).
single_bond(bond95).
non_stereo_bond(bond95).
either_ring_or_chain_topology(bond95).
unmarked(bond95).
has_binding_with(atom_5_9,atom_5_10).
first_bound_atom(bond96,atom_5_9).
second_bound_atom(bond96,atom_5_10).
single_bond(bond96).
non_stereo_bond(bond96).
either_ring_or_chain_topology(bond96).
unmarked(bond96).
has_binding_with(atom_5_10,atom_5_11).
first_bound_atom(bond97,atom_5_10).
second_bound_atom(bond97,atom_5_11).
single_bond(bond97).
non_stereo_bond(bond97).
either_ring_or_chain_topology(bond97).
unmarked(bond97).
has_binding_with(atom_5_11,atom_5_12).
first_bound_atom(bond98,atom_5_11).
second_bound_atom(bond98,atom_5_12).
single_bond(bond98).
non_stereo_bond(bond98).
either_ring_or_chain_topology(bond98).
unmarked(bond98).
has_binding_with(atom_5_12,atom_5_13).
first_bound_atom(bond99,atom_5_12).
second_bound_atom(bond99,atom_5_13).
single_bond(bond99).
non_stereo_bond(bond99).
either_ring_or_chain_topology(bond99).
unmarked(bond99).
has_binding_with(atom_5_13,atom_5_14).
first_bound_atom(bond100,atom_5_13).
second_bound_atom(bond100,atom_5_14).
single_bond(bond100).
non_stereo_bond(bond100).
either_ring_or_chain_topology(bond100).
unmarked(bond100).
is_atom(atom_5_1).
atom_number(molecule5,atom_5_1,1).
atom_coordinate_x(atom_5_1,9.3099).
atom_coordinate_y(atom_5_1,-1.1575).
atom_coordinate_z(atom_5_1,0.0000).
atom_symbol(atom_5_1,c).
mass_difference(atom_5_1,0).
charge(atom_5_1,0).
atom_atom_mapping_number(atom_5_1,0).
is_atom(atom_5_2).
atom_number(molecule5,atom_5_2,2).
atom_coordinate_x(atom_5_2,9.9785).
atom_coordinate_y(atom_5_2,-2.3050).
atom_coordinate_z(atom_5_2,0.0000).
atom_symbol(atom_5_2,c).
mass_difference(atom_5_2,0).
charge(atom_5_2,0).
atom_atom_mapping_number(atom_5_2,0).
is_atom(atom_5_3).
atom_number(molecule5,atom_5_3,3).
atom_coordinate_x(atom_5_3,9.3099).
atom_coordinate_y(atom_5_3,-3.4625).
atom_coordinate_z(atom_5_3,0.0000).
atom_symbol(atom_5_3,c).
mass_difference(atom_5_3,0).
charge(atom_5_3,0).
atom_atom_mapping_number(atom_5_3,0).
is_atom(atom_5_4).
atom_number(molecule5,atom_5_4,4).
atom_coordinate_x(atom_5_4,7.9828).
atom_coordinate_y(atom_5_4,-3.4625).
atom_coordinate_z(atom_5_4,0.0000).
atom_symbol(atom_5_4,c).
mass_difference(atom_5_4,0).
charge(atom_5_4,0).
atom_atom_mapping_number(atom_5_4,0).
is_atom(atom_5_5).
atom_number(molecule5,atom_5_5,5).
atom_coordinate_x(atom_5_5,7.3142).
atom_coordinate_y(atom_5_5,-2.3050).
atom_coordinate_z(atom_5_5,0.0000).
atom_symbol(atom_5_5,c).
mass_difference(atom_5_5,0).
charge(atom_5_5,0).
atom_atom_mapping_number(atom_5_5,0).
is_atom(atom_5_6).
atom_number(molecule5,atom_5_6,6).
atom_coordinate_x(atom_5_6,7.9828).
atom_coordinate_y(atom_5_6,-1.1575).
atom_coordinate_z(atom_5_6,0.0000).
atom_symbol(atom_5_6,c).
mass_difference(atom_5_6,0).
charge(atom_5_6,0).
atom_atom_mapping_number(atom_5_6,0).
is_atom(atom_5_7).
atom_number(molecule5,atom_5_7,7).
atom_coordinate_x(atom_5_7,7.3142).
atom_coordinate_y(atom_5_7,-4.6101).
atom_coordinate_z(atom_5_7,0.0000).
atom_symbol(atom_5_7,c).
mass_difference(atom_5_7,0).
charge(atom_5_7,0).
atom_atom_mapping_number(atom_5_7,0).
is_atom(atom_5_8).
atom_number(molecule5,atom_5_8,8).
atom_coordinate_x(atom_5_8,5.9871).
atom_coordinate_y(atom_5_8,-4.6101).
atom_coordinate_z(atom_5_8,0.0000).
atom_symbol(atom_5_8,c).
mass_difference(atom_5_8,0).
charge(atom_5_8,0).
atom_atom_mapping_number(atom_5_8,0).
is_atom(atom_5_9).
atom_number(molecule5,atom_5_9,9).
atom_coordinate_x(atom_5_9,5.3185).
atom_coordinate_y(atom_5_9,-3.4625).
atom_coordinate_z(atom_5_9,0.0000).
atom_symbol(atom_5_9,c).
mass_difference(atom_5_9,0).
charge(atom_5_9,0).
atom_atom_mapping_number(atom_5_9,0).
is_atom(atom_5_10).
atom_number(molecule5,atom_5_10,10).
atom_coordinate_x(atom_5_10,3.9914).
atom_coordinate_y(atom_5_10,-3.4625).
atom_coordinate_z(atom_5_10,0.0000).
atom_symbol(atom_5_10,c).
mass_difference(atom_5_10,0).
charge(atom_5_10,0).
atom_atom_mapping_number(atom_5_10,0).
is_atom(atom_5_11).
atom_number(molecule5,atom_5_11,11).
atom_coordinate_x(atom_5_11,3.3228).
atom_coordinate_y(atom_5_11,-2.3050).
atom_coordinate_z(atom_5_11,0.0000).
atom_symbol(atom_5_11,c).
mass_difference(atom_5_11,0).
charge(atom_5_11,0).
atom_atom_mapping_number(atom_5_11,0).
is_atom(atom_5_12).
atom_number(molecule5,atom_5_12,12).
atom_coordinate_x(atom_5_12,1.9957).
atom_coordinate_y(atom_5_12,-2.3050).
atom_coordinate_z(atom_5_12,0.0000).
atom_symbol(atom_5_12,c).
mass_difference(atom_5_12,0).
charge(atom_5_12,0).
atom_atom_mapping_number(atom_5_12,0).
is_atom(atom_5_13).
atom_number(molecule5,atom_5_13,13).
atom_coordinate_x(atom_5_13,1.3271).
atom_coordinate_y(atom_5_13,-1.1575).
atom_coordinate_z(atom_5_13,0.0000).
atom_symbol(atom_5_13,c).
mass_difference(atom_5_13,0).
charge(atom_5_13,0).
atom_atom_mapping_number(atom_5_13,0).
is_atom(atom_5_14).
atom_number(molecule5,atom_5_14,14).
atom_coordinate_x(atom_5_14,0.0000).
atom_coordinate_y(atom_5_14,-1.1575).
atom_coordinate_z(atom_5_14,0.0000).
atom_symbol(atom_5_14,c).
mass_difference(atom_5_14,0).
charge(atom_5_14,0).
atom_atom_mapping_number(atom_5_14,0).
is_atom(atom_5_15).
atom_number(molecule5,atom_5_15,15).
atom_coordinate_x(atom_5_15,9.9785).
atom_coordinate_y(atom_5_15,0.0000).
atom_coordinate_z(atom_5_15,0.0000).
atom_symbol(atom_5_15,o).
mass_difference(atom_5_15,0).
charge(atom_5_15,0).
atom_atom_mapping_number(atom_5_15,0).
dsstox_rid(molecule5,22312).
dsstox_cid(molecule5,2312).
dsstox_generic_sid(molecule5,22312).
% constefef125a8906cb06175eeb88c52e251247a4e8527fd890dc93dc58f3 --> 5_NCTRER_v4b
dsstox_fileid(molecule5,constefef125a8906cb06175eeb88c52e251247a4e8527fd890dc93dc58f3).
structure_formula(molecule5,c14h22o).
structure_molecularweight(molecule5,206.3238).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule5,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule5,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule5,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const1947de814cf5f495d968966c63c22ccd07b0d407b286c086ff70b9c5 --> 4-n-octylphenol
testsubstance_chemicalname(molecule5,const1947de814cf5f495d968966c63c22ccd07b0d407b286c086ff70b9c5).
% constf855d735408e3ba4c3e1b2fbc5074d9911cf9b6339fe397eca80af2c --> 1806-26-4
testsubstance_casrn(molecule5,constf855d735408e3ba4c3e1b2fbc5074d9911cf9b6339fe397eca80af2c).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule5,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const8ab5ab4422470e9d445ae8ce994fb2730448632b86140650dc81e1ec --> 4-octylphenol
structure_chemicalname_iupac(molecule5,const8ab5ab4422470e9d445ae8ce994fb2730448632b86140650dc81e1ec).
% const997bace0aa6d7b8c5e3c915720966cfc3308863581b1cbcfe7da94df --> OC1=CC=C(CCCCCCCC)C=C1
structure_smiles(molecule5,const997bace0aa6d7b8c5e3c915720966cfc3308863581b1cbcfe7da94df).
% const997bace0aa6d7b8c5e3c915720966cfc3308863581b1cbcfe7da94df --> OC1=CC=C(CCCCCCCC)C=C1
structure_parent_smiles(molecule5,const997bace0aa6d7b8c5e3c915720966cfc3308863581b1cbcfe7da94df).
% const9a4ba04f5bb0701cd42e2d8eb7e20da6b3cc44dc046cd601d395cd17 --> InChI=1/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
structure_inchi(molecule5,const9a4ba04f5bb0701cd42e2d8eb7e20da6b3cc44dc046cd601d395cd17).
% const67561532726b523501a78b2e98ef4ef1b7099cd45e3c318002f2deab --> NTDQQZYCCIDJRK-UHFFFAOYAM
structure_inchikey(molecule5,const67561532726b523501a78b2e98ef4ef1b7099cd45e3c318002f2deab).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule5,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule5,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule5,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule5,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule5,0.0049).
log_er_rba(molecule5,-2.31).
mean_er_rba_chemclass(molecule5,0.00088).
f1_ring(molecule5,1).
f2_aromaticring(molecule5,1).
f3_phenolicring(molecule5,1).
f4_heteroatom(molecule5,0).
f5_phenol3nphenyl(molecule5,0).
f6_otherkeyfeatures(molecule5,0).
logp(molecule5,5.5).
number_of_atoms(molecule6,18).
number_of_bonds(molecule6,19).
number_of_atom_lists(molecule6,0).
has_binding_with(atom_6_1,atom_6_2).
first_bound_atom(bond101,atom_6_1).
second_bound_atom(bond101,atom_6_2).
single_bond(bond101).
non_stereo_bond(bond101).
either_ring_or_chain_topology(bond101).
unmarked(bond101).
has_binding_with(atom_6_1,atom_6_6).
first_bound_atom(bond102,atom_6_1).
second_bound_atom(bond102,atom_6_6).
double_bond(bond102).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond102).
either_ring_or_chain_topology(bond102).
unmarked(bond102).
has_binding_with(atom_6_1,atom_6_18).
first_bound_atom(bond103,atom_6_1).
second_bound_atom(bond103,atom_6_18).
single_bond(bond103).
non_stereo_bond(bond103).
either_ring_or_chain_topology(bond103).
unmarked(bond103).
has_binding_with(atom_6_2,atom_6_3).
first_bound_atom(bond104,atom_6_2).
second_bound_atom(bond104,atom_6_3).
double_bond(bond104).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond104).
either_ring_or_chain_topology(bond104).
unmarked(bond104).
has_binding_with(atom_6_3,atom_6_4).
first_bound_atom(bond105,atom_6_3).
second_bound_atom(bond105,atom_6_4).
single_bond(bond105).
non_stereo_bond(bond105).
either_ring_or_chain_topology(bond105).
unmarked(bond105).
has_binding_with(atom_6_4,atom_6_5).
first_bound_atom(bond106,atom_6_4).
second_bound_atom(bond106,atom_6_5).
double_bond(bond106).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond106).
either_ring_or_chain_topology(bond106).
unmarked(bond106).
has_binding_with(atom_6_5,atom_6_6).
first_bound_atom(bond107,atom_6_5).
second_bound_atom(bond107,atom_6_6).
single_bond(bond107).
non_stereo_bond(bond107).
either_ring_or_chain_topology(bond107).
unmarked(bond107).
has_binding_with(atom_6_6,atom_6_7).
first_bound_atom(bond108,atom_6_6).
second_bound_atom(bond108,atom_6_7).
single_bond(bond108).
non_stereo_bond(bond108).
either_ring_or_chain_topology(bond108).
unmarked(bond108).
has_binding_with(atom_6_7,atom_6_8).
first_bound_atom(bond109,atom_6_7).
second_bound_atom(bond109,atom_6_8).
double_bond(bond109).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond109).
either_ring_or_chain_topology(bond109).
unmarked(bond109).
has_binding_with(atom_6_7,atom_6_11).
first_bound_atom(bond110,atom_6_7).
second_bound_atom(bond110,atom_6_11).
single_bond(bond110).
non_stereo_bond(bond110).
either_ring_or_chain_topology(bond110).
unmarked(bond110).
has_binding_with(atom_6_8,atom_6_9).
first_bound_atom(bond111,atom_6_8).
second_bound_atom(bond111,atom_6_9).
single_bond(bond111).
non_stereo_bond(bond111).
either_ring_or_chain_topology(bond111).
unmarked(bond111).
has_binding_with(atom_6_8,atom_6_10).
first_bound_atom(bond112,atom_6_8).
second_bound_atom(bond112,atom_6_10).
single_bond(bond112).
non_stereo_bond(bond112).
either_ring_or_chain_topology(bond112).
unmarked(bond112).
has_binding_with(atom_6_11,atom_6_12).
first_bound_atom(bond113,atom_6_11).
second_bound_atom(bond113,atom_6_12).
double_bond(bond113).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond113).
either_ring_or_chain_topology(bond113).
unmarked(bond113).
has_binding_with(atom_6_11,atom_6_16).
first_bound_atom(bond114,atom_6_11).
second_bound_atom(bond114,atom_6_16).
single_bond(bond114).
non_stereo_bond(bond114).
either_ring_or_chain_topology(bond114).
unmarked(bond114).
has_binding_with(atom_6_12,atom_6_13).
first_bound_atom(bond115,atom_6_12).
second_bound_atom(bond115,atom_6_13).
single_bond(bond115).
non_stereo_bond(bond115).
either_ring_or_chain_topology(bond115).
unmarked(bond115).
has_binding_with(atom_6_13,atom_6_14).
first_bound_atom(bond116,atom_6_13).
second_bound_atom(bond116,atom_6_14).
double_bond(bond116).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond116).
either_ring_or_chain_topology(bond116).
unmarked(bond116).
has_binding_with(atom_6_14,atom_6_15).
first_bound_atom(bond117,atom_6_14).
second_bound_atom(bond117,atom_6_15).
single_bond(bond117).
non_stereo_bond(bond117).
either_ring_or_chain_topology(bond117).
unmarked(bond117).
has_binding_with(atom_6_14,atom_6_17).
first_bound_atom(bond118,atom_6_14).
second_bound_atom(bond118,atom_6_17).
single_bond(bond118).
non_stereo_bond(bond118).
either_ring_or_chain_topology(bond118).
unmarked(bond118).
has_binding_with(atom_6_15,atom_6_16).
first_bound_atom(bond119,atom_6_15).
second_bound_atom(bond119,atom_6_16).
double_bond(bond119).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond119).
either_ring_or_chain_topology(bond119).
unmarked(bond119).
is_atom(atom_6_1).
atom_number(molecule6,atom_6_1,1).
atom_coordinate_x(atom_6_1,6.9097).
atom_coordinate_y(atom_6_1,-1.9915).
atom_coordinate_z(atom_6_1,0.0000).
atom_symbol(atom_6_1,c).
mass_difference(atom_6_1,0).
charge(atom_6_1,0).
atom_atom_mapping_number(atom_6_1,0).
is_atom(atom_6_2).
atom_number(molecule6,atom_6_2,2).
atom_coordinate_x(atom_6_2,8.0626).
atom_coordinate_y(atom_6_2,-2.6607).
atom_coordinate_z(atom_6_2,0.0000).
atom_symbol(atom_6_2,c).
mass_difference(atom_6_2,0).
charge(atom_6_2,0).
atom_atom_mapping_number(atom_6_2,0).
is_atom(atom_6_3).
atom_number(molecule6,atom_6_3,3).
atom_coordinate_x(atom_6_3,8.0626).
atom_coordinate_y(atom_6_3,-3.9910).
atom_coordinate_z(atom_6_3,0.0000).
atom_symbol(atom_6_3,c).
mass_difference(atom_6_3,0).
charge(atom_6_3,0).
atom_atom_mapping_number(atom_6_3,0).
is_atom(atom_6_4).
atom_number(molecule6,atom_6_4,4).
atom_coordinate_x(atom_6_4,6.9097).
atom_coordinate_y(atom_6_4,-4.6521).
atom_coordinate_z(atom_6_4,0.0000).
atom_symbol(atom_6_4,c).
mass_difference(atom_6_4,0).
charge(atom_6_4,0).
atom_atom_mapping_number(atom_6_4,0).
is_atom(atom_6_5).
atom_number(molecule6,atom_6_5,5).
atom_coordinate_x(atom_6_5,5.7567).
atom_coordinate_y(atom_6_5,-3.9910).
atom_coordinate_z(atom_6_5,0.0000).
atom_symbol(atom_6_5,c).
mass_difference(atom_6_5,0).
charge(atom_6_5,0).
atom_atom_mapping_number(atom_6_5,0).
is_atom(atom_6_6).
atom_number(molecule6,atom_6_6,6).
atom_coordinate_x(atom_6_6,5.7567).
atom_coordinate_y(atom_6_6,-2.6607).
atom_coordinate_z(atom_6_6,0.0000).
atom_symbol(atom_6_6,c).
mass_difference(atom_6_6,0).
charge(atom_6_6,0).
atom_atom_mapping_number(atom_6_6,0).
is_atom(atom_6_7).
atom_number(molecule6,atom_6_7,7).
atom_coordinate_x(atom_6_7,4.6038).
atom_coordinate_y(atom_6_7,-1.9915).
atom_coordinate_z(atom_6_7,0.0000).
atom_symbol(atom_6_7,c).
mass_difference(atom_6_7,0).
charge(atom_6_7,0).
atom_atom_mapping_number(atom_6_7,0).
is_atom(atom_6_8).
atom_number(molecule6,atom_6_8,8).
atom_coordinate_x(atom_6_8,4.6038).
atom_coordinate_y(atom_6_8,-0.6611).
atom_coordinate_z(atom_6_8,0.0000).
atom_symbol(atom_6_8,c).
mass_difference(atom_6_8,0).
charge(atom_6_8,0).
atom_atom_mapping_number(atom_6_8,0).
is_atom(atom_6_9).
atom_number(molecule6,atom_6_9,9).
atom_coordinate_x(atom_6_9,3.4589).
atom_coordinate_y(atom_6_9,0.0000).
atom_coordinate_z(atom_6_9,0.0000).
atom_symbol(atom_6_9,cl).
mass_difference(atom_6_9,0).
charge(atom_6_9,0).
atom_atom_mapping_number(atom_6_9,0).
is_atom(atom_6_10).
atom_number(molecule6,atom_6_10,10).
atom_coordinate_x(atom_6_10,5.7567).
atom_coordinate_y(atom_6_10,0.0000).
atom_coordinate_z(atom_6_10,0.0000).
atom_symbol(atom_6_10,cl).
mass_difference(atom_6_10,0).
charge(atom_6_10,0).
atom_atom_mapping_number(atom_6_10,0).
is_atom(atom_6_11).
atom_number(molecule6,atom_6_11,11).
atom_coordinate_x(atom_6_11,3.4589).
atom_coordinate_y(atom_6_11,-2.6607).
atom_coordinate_z(atom_6_11,0.0000).
atom_symbol(atom_6_11,c).
mass_difference(atom_6_11,0).
charge(atom_6_11,0).
atom_atom_mapping_number(atom_6_11,0).
is_atom(atom_6_12).
atom_number(molecule6,atom_6_12,12).
atom_coordinate_x(atom_6_12,3.4589).
atom_coordinate_y(atom_6_12,-3.9910).
atom_coordinate_z(atom_6_12,0.0000).
atom_symbol(atom_6_12,c).
mass_difference(atom_6_12,0).
charge(atom_6_12,0).
atom_atom_mapping_number(atom_6_12,0).
is_atom(atom_6_13).
atom_number(molecule6,atom_6_13,13).
atom_coordinate_x(atom_6_13,2.3059).
atom_coordinate_y(atom_6_13,-4.6521).
atom_coordinate_z(atom_6_13,0.0000).
atom_symbol(atom_6_13,c).
mass_difference(atom_6_13,0).
charge(atom_6_13,0).
atom_atom_mapping_number(atom_6_13,0).
is_atom(atom_6_14).
atom_number(molecule6,atom_6_14,14).
atom_coordinate_x(atom_6_14,1.1530).
atom_coordinate_y(atom_6_14,-3.9910).
atom_coordinate_z(atom_6_14,0.0000).
atom_symbol(atom_6_14,c).
mass_difference(atom_6_14,0).
charge(atom_6_14,0).
atom_atom_mapping_number(atom_6_14,0).
is_atom(atom_6_15).
atom_number(molecule6,atom_6_15,15).
atom_coordinate_x(atom_6_15,1.1530).
atom_coordinate_y(atom_6_15,-2.6607).
atom_coordinate_z(atom_6_15,0.0000).
atom_symbol(atom_6_15,c).
mass_difference(atom_6_15,0).
charge(atom_6_15,0).
atom_atom_mapping_number(atom_6_15,0).
is_atom(atom_6_16).
atom_number(molecule6,atom_6_16,16).
atom_coordinate_x(atom_6_16,2.3059).
atom_coordinate_y(atom_6_16,-1.9915).
atom_coordinate_z(atom_6_16,0.0000).
atom_symbol(atom_6_16,c).
mass_difference(atom_6_16,0).
charge(atom_6_16,0).
atom_atom_mapping_number(atom_6_16,0).
is_atom(atom_6_17).
atom_number(molecule6,atom_6_17,17).
atom_coordinate_x(atom_6_17,0.0000).
atom_coordinate_y(atom_6_17,-4.6521).
atom_coordinate_z(atom_6_17,0.0000).
atom_symbol(atom_6_17,cl).
mass_difference(atom_6_17,0).
charge(atom_6_17,0).
atom_atom_mapping_number(atom_6_17,0).
is_atom(atom_6_18).
atom_number(molecule6,atom_6_18,18).
atom_coordinate_x(atom_6_18,6.9097).
atom_coordinate_y(atom_6_18,-0.6611).
atom_coordinate_z(atom_6_18,0.0000).
atom_symbol(atom_6_18,cl).
mass_difference(atom_6_18,0).
charge(atom_6_18,0).
atom_atom_mapping_number(atom_6_18,0).
dsstox_rid(molecule6,22313).
dsstox_cid(molecule6,2313).
dsstox_generic_sid(molecule6,22313).
% constc786049e53047b07cecd72abec4b1b158dd4da5288d9c2e10b190cde --> 6_NCTRER_v4b
dsstox_fileid(molecule6,constc786049e53047b07cecd72abec4b1b158dd4da5288d9c2e10b190cde).
structure_formula(molecule6,c14h8cl4).
structure_molecularweight(molecule6,318.0253).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule6,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule6,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule6,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constc07f41c265cfc76bb03c45330d653cc5b224bdc6698eb616603af7a0 --> o,p'-DDE
testsubstance_chemicalname(molecule6,constc07f41c265cfc76bb03c45330d653cc5b224bdc6698eb616603af7a0).
% const2d01a419472ca04cf63436a4d723e06a085d21e9c31cf75c4e90a5e5 --> 3424-82-6
testsubstance_casrn(molecule6,const2d01a419472ca04cf63436a4d723e06a085d21e9c31cf75c4e90a5e5).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule6,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const181a352df7ab91452056b8da0dba44897e295865e62d3ee5327d7870 --> 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)vinyl]benzene
structure_chemicalname_iupac(molecule6,const181a352df7ab91452056b8da0dba44897e295865e62d3ee5327d7870).
% constb5159588f9024db5b36b3632b6a01f06ebde01562ea8f8010cc4a868 --> C1(C=CC=CC=1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl
structure_smiles(molecule6,constb5159588f9024db5b36b3632b6a01f06ebde01562ea8f8010cc4a868).
% constb5159588f9024db5b36b3632b6a01f06ebde01562ea8f8010cc4a868 --> C1(C=CC=CC=1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl
structure_parent_smiles(molecule6,constb5159588f9024db5b36b3632b6a01f06ebde01562ea8f8010cc4a868).
% const92ba0eff9c86871fa4a04f0e3989830df717c67ba5ccf295fe8df2af --> InChI=1/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H
structure_inchi(molecule6,const92ba0eff9c86871fa4a04f0e3989830df717c67ba5ccf295fe8df2af).
% const223113ada6d800f09c72bd2d7510669308c9e3e2f809898d43f38fe0 --> ZDYJWDIWLRZXDB-UHFFFAOYAB
structure_inchikey(molecule6,const223113ada6d800f09c72bd2d7510669308c9e3e2f809898d43f38fe0).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule6,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule6,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule6,rat).
% const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf --> Diphenylmethanes DDTs
chemclass_erb(molecule6,const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf).
er_rba(molecule6,0).
log_er_rba(molecule6,-5000).
mean_er_rba_chemclass(molecule6,0.0087).
f1_ring(molecule6,1).
f2_aromaticring(molecule6,1).
f3_phenolicring(molecule6,0).
f4_heteroatom(molecule6,0).
f5_phenol3nphenyl(molecule6,0).
f6_otherkeyfeatures(molecule6,1).
logp(molecule6,6).
number_of_atoms(molecule7,28).
number_of_bonds(molecule7,28).
number_of_atom_lists(molecule7,0).
has_binding_with(atom_7_1,atom_7_2).
first_bound_atom(bond120,atom_7_1).
second_bound_atom(bond120,atom_7_2).
double_bond(bond120).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond120).
either_ring_or_chain_topology(bond120).
unmarked(bond120).
has_binding_with(atom_7_2,atom_7_3).
first_bound_atom(bond121,atom_7_2).
second_bound_atom(bond121,atom_7_3).
single_bond(bond121).
non_stereo_bond(bond121).
either_ring_or_chain_topology(bond121).
unmarked(bond121).
has_binding_with(atom_7_2,atom_7_20).
first_bound_atom(bond122,atom_7_2).
second_bound_atom(bond122,atom_7_20).
single_bond(bond122).
non_stereo_bond(bond122).
either_ring_or_chain_topology(bond122).
unmarked(bond122).
has_binding_with(atom_7_3,atom_7_4).
first_bound_atom(bond123,atom_7_3).
second_bound_atom(bond123,atom_7_4).
double_bond(bond123).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond123).
either_ring_or_chain_topology(bond123).
unmarked(bond123).
has_binding_with(atom_7_3,atom_7_8).
first_bound_atom(bond124,atom_7_3).
second_bound_atom(bond124,atom_7_8).
single_bond(bond124).
non_stereo_bond(bond124).
either_ring_or_chain_topology(bond124).
unmarked(bond124).
has_binding_with(atom_7_4,atom_7_5).
first_bound_atom(bond125,atom_7_4).
second_bound_atom(bond125,atom_7_5).
single_bond(bond125).
non_stereo_bond(bond125).
either_ring_or_chain_topology(bond125).
unmarked(bond125).
has_binding_with(atom_7_4,atom_7_9).
first_bound_atom(bond126,atom_7_4).
second_bound_atom(bond126,atom_7_9).
single_bond(bond126).
non_stereo_bond(bond126).
either_ring_or_chain_topology(bond126).
unmarked(bond126).
has_binding_with(atom_7_5,atom_7_6).
first_bound_atom(bond127,atom_7_5).
second_bound_atom(bond127,atom_7_6).
double_bond(bond127).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond127).
either_ring_or_chain_topology(bond127).
unmarked(bond127).
has_binding_with(atom_7_6,atom_7_7).
first_bound_atom(bond128,atom_7_6).
second_bound_atom(bond128,atom_7_7).
single_bond(bond128).
non_stereo_bond(bond128).
either_ring_or_chain_topology(bond128).
unmarked(bond128).
has_binding_with(atom_7_7,atom_7_8).
first_bound_atom(bond129,atom_7_7).
second_bound_atom(bond129,atom_7_8).
double_bond(bond129).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond129).
either_ring_or_chain_topology(bond129).
unmarked(bond129).
has_binding_with(atom_7_9,atom_7_10).
first_bound_atom(bond130,atom_7_9).
second_bound_atom(bond130,atom_7_10).
double_bond(bond130).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond130).
either_ring_or_chain_topology(bond130).
unmarked(bond130).
has_binding_with(atom_7_9,atom_7_11).
first_bound_atom(bond131,atom_7_9).
second_bound_atom(bond131,atom_7_11).
single_bond(bond131).
non_stereo_bond(bond131).
either_ring_or_chain_topology(bond131).
unmarked(bond131).
has_binding_with(atom_7_11,atom_7_12).
first_bound_atom(bond132,atom_7_11).
second_bound_atom(bond132,atom_7_12).
single_bond(bond132).
non_stereo_bond(bond132).
either_ring_or_chain_topology(bond132).
unmarked(bond132).
has_binding_with(atom_7_12,atom_7_13).
first_bound_atom(bond133,atom_7_12).
second_bound_atom(bond133,atom_7_13).
single_bond(bond133).
non_stereo_bond(bond133).
either_ring_or_chain_topology(bond133).
unmarked(bond133).
has_binding_with(atom_7_13,atom_7_14).
first_bound_atom(bond134,atom_7_13).
second_bound_atom(bond134,atom_7_14).
single_bond(bond134).
non_stereo_bond(bond134).
either_ring_or_chain_topology(bond134).
unmarked(bond134).
has_binding_with(atom_7_13,atom_7_18).
first_bound_atom(bond135,atom_7_13).
second_bound_atom(bond135,atom_7_18).
single_bond(bond135).
non_stereo_bond(bond135).
either_ring_or_chain_topology(bond135).
unmarked(bond135).
has_binding_with(atom_7_14,atom_7_15).
first_bound_atom(bond136,atom_7_14).
second_bound_atom(bond136,atom_7_15).
single_bond(bond136).
non_stereo_bond(bond136).
either_ring_or_chain_topology(bond136).
unmarked(bond136).
has_binding_with(atom_7_15,atom_7_16).
first_bound_atom(bond137,atom_7_15).
second_bound_atom(bond137,atom_7_16).
single_bond(bond137).
non_stereo_bond(bond137).
either_ring_or_chain_topology(bond137).
unmarked(bond137).
has_binding_with(atom_7_16,atom_7_17).
first_bound_atom(bond138,atom_7_16).
second_bound_atom(bond138,atom_7_17).
single_bond(bond138).
non_stereo_bond(bond138).
either_ring_or_chain_topology(bond138).
unmarked(bond138).
has_binding_with(atom_7_18,atom_7_19).
first_bound_atom(bond139,atom_7_18).
second_bound_atom(bond139,atom_7_19).
single_bond(bond139).
non_stereo_bond(bond139).
either_ring_or_chain_topology(bond139).
unmarked(bond139).
has_binding_with(atom_7_20,atom_7_21).
first_bound_atom(bond140,atom_7_20).
second_bound_atom(bond140,atom_7_21).
single_bond(bond140).
non_stereo_bond(bond140).
either_ring_or_chain_topology(bond140).
unmarked(bond140).
has_binding_with(atom_7_21,atom_7_22).
first_bound_atom(bond141,atom_7_21).
second_bound_atom(bond141,atom_7_22).
single_bond(bond141).
non_stereo_bond(bond141).
either_ring_or_chain_topology(bond141).
unmarked(bond141).
has_binding_with(atom_7_22,atom_7_23).
first_bound_atom(bond142,atom_7_22).
second_bound_atom(bond142,atom_7_23).
single_bond(bond142).
non_stereo_bond(bond142).
either_ring_or_chain_topology(bond142).
unmarked(bond142).
has_binding_with(atom_7_22,atom_7_27).
first_bound_atom(bond143,atom_7_22).
second_bound_atom(bond143,atom_7_27).
single_bond(bond143).
non_stereo_bond(bond143).
either_ring_or_chain_topology(bond143).
unmarked(bond143).
has_binding_with(atom_7_23,atom_7_24).
first_bound_atom(bond144,atom_7_23).
second_bound_atom(bond144,atom_7_24).
single_bond(bond144).
non_stereo_bond(bond144).
either_ring_or_chain_topology(bond144).
unmarked(bond144).
has_binding_with(atom_7_24,atom_7_25).
first_bound_atom(bond145,atom_7_24).
second_bound_atom(bond145,atom_7_25).
single_bond(bond145).
non_stereo_bond(bond145).
either_ring_or_chain_topology(bond145).
unmarked(bond145).
has_binding_with(atom_7_25,atom_7_26).
first_bound_atom(bond146,atom_7_25).
second_bound_atom(bond146,atom_7_26).
single_bond(bond146).
non_stereo_bond(bond146).
either_ring_or_chain_topology(bond146).
unmarked(bond146).
has_binding_with(atom_7_27,atom_7_28).
first_bound_atom(bond147,atom_7_27).
second_bound_atom(bond147,atom_7_28).
single_bond(bond147).
non_stereo_bond(bond147).
either_ring_or_chain_topology(bond147).
unmarked(bond147).
is_atom(atom_7_1).
atom_number(molecule7,atom_7_1,1).
atom_coordinate_x(atom_7_1,7.9814).
atom_coordinate_y(atom_7_1,-3.4555).
atom_coordinate_z(atom_7_1,0.0000).
atom_symbol(atom_7_1,o).
mass_difference(atom_7_1,0).
charge(atom_7_1,0).
atom_atom_mapping_number(atom_7_1,0).
is_atom(atom_7_2).
atom_number(molecule7,atom_7_2,2).
atom_coordinate_x(atom_7_2,7.3086).
atom_coordinate_y(atom_7_2,-4.6023).
atom_coordinate_z(atom_7_2,0.0000).
atom_symbol(atom_7_2,c).
mass_difference(atom_7_2,0).
charge(atom_7_2,0).
atom_atom_mapping_number(atom_7_2,0).
is_atom(atom_7_3).
atom_number(molecule7,atom_7_3,3).
atom_coordinate_x(atom_7_3,7.9814).
atom_coordinate_y(atom_7_3,-5.7490).
atom_coordinate_z(atom_7_3,0.0000).
atom_symbol(atom_7_3,c).
mass_difference(atom_7_3,0).
charge(atom_7_3,0).
atom_atom_mapping_number(atom_7_3,0).
is_atom(atom_7_4).
atom_number(molecule7,atom_7_4,4).
atom_coordinate_x(atom_7_4,9.3116).
atom_coordinate_y(atom_7_4,-5.7490).
atom_coordinate_z(atom_7_4,0.0000).
atom_symbol(atom_7_4,c).
mass_difference(atom_7_4,0).
charge(atom_7_4,0).
atom_atom_mapping_number(atom_7_4,0).
is_atom(atom_7_5).
atom_number(molecule7,atom_7_5,5).
atom_coordinate_x(atom_7_5,9.9691).
atom_coordinate_y(atom_7_5,-6.9111).
atom_coordinate_z(atom_7_5,0.0000).
atom_symbol(atom_7_5,c).
mass_difference(atom_7_5,0).
charge(atom_7_5,0).
atom_atom_mapping_number(atom_7_5,0).
is_atom(atom_7_6).
atom_number(molecule7,atom_7_6,6).
atom_coordinate_x(atom_7_6,9.3116).
atom_coordinate_y(atom_7_6,-8.0578).
atom_coordinate_z(atom_7_6,0.0000).
atom_symbol(atom_7_6,c).
mass_difference(atom_7_6,0).
charge(atom_7_6,0).
atom_atom_mapping_number(atom_7_6,0).
is_atom(atom_7_7).
atom_number(molecule7,atom_7_7,7).
atom_coordinate_x(atom_7_7,7.9814).
atom_coordinate_y(atom_7_7,-8.0578).
atom_coordinate_z(atom_7_7,0.0000).
atom_symbol(atom_7_7,c).
mass_difference(atom_7_7,0).
charge(atom_7_7,0).
atom_atom_mapping_number(atom_7_7,0).
is_atom(atom_7_8).
atom_number(molecule7,atom_7_8,8).
atom_coordinate_x(atom_7_8,7.3086).
atom_coordinate_y(atom_7_8,-6.9111).
atom_coordinate_z(atom_7_8,0.0000).
atom_symbol(atom_7_8,c).
mass_difference(atom_7_8,0).
charge(atom_7_8,0).
atom_atom_mapping_number(atom_7_8,0).
is_atom(atom_7_9).
atom_number(molecule7,atom_7_9,9).
atom_coordinate_x(atom_7_9,9.9691).
atom_coordinate_y(atom_7_9,-4.6023).
atom_coordinate_z(atom_7_9,0.0000).
atom_symbol(atom_7_9,c).
mass_difference(atom_7_9,0).
charge(atom_7_9,0).
atom_atom_mapping_number(atom_7_9,0).
is_atom(atom_7_10).
atom_number(molecule7,atom_7_10,10).
atom_coordinate_x(atom_7_10,11.2993).
atom_coordinate_y(atom_7_10,-4.6023).
atom_coordinate_z(atom_7_10,0.0000).
atom_symbol(atom_7_10,o).
mass_difference(atom_7_10,0).
charge(atom_7_10,0).
atom_atom_mapping_number(atom_7_10,0).
is_atom(atom_7_11).
atom_number(molecule7,atom_7_11,11).
atom_coordinate_x(atom_7_11,9.3116).
atom_coordinate_y(atom_7_11,-3.4555).
atom_coordinate_z(atom_7_11,0.0000).
atom_symbol(atom_7_11,o).
mass_difference(atom_7_11,0).
charge(atom_7_11,0).
atom_atom_mapping_number(atom_7_11,0).
is_atom(atom_7_12).
atom_number(molecule7,atom_7_12,12).
atom_coordinate_x(atom_7_12,9.9691).
atom_coordinate_y(atom_7_12,-2.2935).
atom_coordinate_z(atom_7_12,0.0000).
atom_symbol(atom_7_12,c).
mass_difference(atom_7_12,0).
charge(atom_7_12,0).
atom_atom_mapping_number(atom_7_12,0).
is_atom(atom_7_13).
atom_number(molecule7,atom_7_13,13).
atom_coordinate_x(atom_7_13,11.2993).
atom_coordinate_y(atom_7_13,-2.2935).
atom_coordinate_z(atom_7_13,0.0000).
atom_symbol(atom_7_13,c).
mass_difference(atom_7_13,0).
charge(atom_7_13,0).
atom_atom_mapping_number(atom_7_13,0).
is_atom(atom_7_14).
atom_number(molecule7,atom_7_14,14).
atom_coordinate_x(atom_7_14,11.9721).
atom_coordinate_y(atom_7_14,-1.1467).
atom_coordinate_z(atom_7_14,0.0000).
atom_symbol(atom_7_14,c).
mass_difference(atom_7_14,0).
charge(atom_7_14,0).
atom_atom_mapping_number(atom_7_14,0).
is_atom(atom_7_15).
atom_number(molecule7,atom_7_15,15).
atom_coordinate_x(atom_7_15,13.3023).
atom_coordinate_y(atom_7_15,-1.1467).
atom_coordinate_z(atom_7_15,0.0000).
atom_symbol(atom_7_15,c).
mass_difference(atom_7_15,0).
charge(atom_7_15,0).
atom_atom_mapping_number(atom_7_15,0).
is_atom(atom_7_16).
atom_number(molecule7,atom_7_16,16).
atom_coordinate_x(atom_7_16,13.9598).
atom_coordinate_y(atom_7_16,0.0000).
atom_coordinate_z(atom_7_16,0.0000).
atom_symbol(atom_7_16,c).
mass_difference(atom_7_16,0).
charge(atom_7_16,0).
atom_atom_mapping_number(atom_7_16,0).
is_atom(atom_7_17).
atom_number(molecule7,atom_7_17,17).
atom_coordinate_x(atom_7_17,15.2900).
atom_coordinate_y(atom_7_17,0.0000).
atom_coordinate_z(atom_7_17,0.0000).
atom_symbol(atom_7_17,c).
mass_difference(atom_7_17,0).
charge(atom_7_17,0).
atom_atom_mapping_number(atom_7_17,0).
is_atom(atom_7_18).
atom_number(molecule7,atom_7_18,18).
atom_coordinate_x(atom_7_18,11.9721).
atom_coordinate_y(atom_7_18,-3.4555).
atom_coordinate_z(atom_7_18,0.0000).
atom_symbol(atom_7_18,c).
mass_difference(atom_7_18,0).
charge(atom_7_18,0).
atom_atom_mapping_number(atom_7_18,0).
is_atom(atom_7_19).
atom_number(molecule7,atom_7_19,19).
atom_coordinate_x(atom_7_19,13.3023).
atom_coordinate_y(atom_7_19,-3.4555).
atom_coordinate_z(atom_7_19,0.0000).
atom_symbol(atom_7_19,c).
mass_difference(atom_7_19,0).
charge(atom_7_19,0).
atom_atom_mapping_number(atom_7_19,0).
is_atom(atom_7_20).
atom_number(molecule7,atom_7_20,20).
atom_coordinate_x(atom_7_20,5.9784).
atom_coordinate_y(atom_7_20,-4.6023).
atom_coordinate_z(atom_7_20,0.0000).
atom_symbol(atom_7_20,o).
mass_difference(atom_7_20,0).
charge(atom_7_20,0).
atom_atom_mapping_number(atom_7_20,0).
is_atom(atom_7_21).
atom_number(molecule7,atom_7_21,21).
atom_coordinate_x(atom_7_21,5.3209).
atom_coordinate_y(atom_7_21,-3.4555).
atom_coordinate_z(atom_7_21,0.0000).
atom_symbol(atom_7_21,c).
mass_difference(atom_7_21,0).
charge(atom_7_21,0).
atom_atom_mapping_number(atom_7_21,0).
is_atom(atom_7_22).
atom_number(molecule7,atom_7_22,22).
atom_coordinate_x(atom_7_22,3.9907).
atom_coordinate_y(atom_7_22,-3.4555).
atom_coordinate_z(atom_7_22,0.0000).
atom_symbol(atom_7_22,c).
mass_difference(atom_7_22,0).
charge(atom_7_22,0).
atom_atom_mapping_number(atom_7_22,0).
is_atom(atom_7_23).
atom_number(molecule7,atom_7_23,23).
atom_coordinate_x(atom_7_23,3.3179).
atom_coordinate_y(atom_7_23,-4.6023).
atom_coordinate_z(atom_7_23,0.0000).
atom_symbol(atom_7_23,c).
mass_difference(atom_7_23,0).
charge(atom_7_23,0).
atom_atom_mapping_number(atom_7_23,0).
is_atom(atom_7_24).
atom_number(molecule7,atom_7_24,24).
atom_coordinate_x(atom_7_24,1.9877).
atom_coordinate_y(atom_7_24,-4.6023).
atom_coordinate_z(atom_7_24,0.0000).
atom_symbol(atom_7_24,c).
mass_difference(atom_7_24,0).
charge(atom_7_24,0).
atom_atom_mapping_number(atom_7_24,0).
is_atom(atom_7_25).
atom_number(molecule7,atom_7_25,25).
atom_coordinate_x(atom_7_25,1.3302).
atom_coordinate_y(atom_7_25,-5.7490).
atom_coordinate_z(atom_7_25,0.0000).
atom_symbol(atom_7_25,c).
mass_difference(atom_7_25,0).
charge(atom_7_25,0).
atom_atom_mapping_number(atom_7_25,0).
is_atom(atom_7_26).
atom_number(molecule7,atom_7_26,26).
atom_coordinate_x(atom_7_26,0.0000).
atom_coordinate_y(atom_7_26,-5.7490).
atom_coordinate_z(atom_7_26,0.0000).
atom_symbol(atom_7_26,c).
mass_difference(atom_7_26,0).
charge(atom_7_26,0).
atom_atom_mapping_number(atom_7_26,0).
is_atom(atom_7_27).
atom_number(molecule7,atom_7_27,27).
atom_coordinate_x(atom_7_27,3.3179).
atom_coordinate_y(atom_7_27,-2.2935).
atom_coordinate_z(atom_7_27,0.0000).
atom_symbol(atom_7_27,c).
mass_difference(atom_7_27,0).
charge(atom_7_27,0).
atom_atom_mapping_number(atom_7_27,0).
is_atom(atom_7_28).
atom_number(molecule7,atom_7_28,28).
atom_coordinate_x(atom_7_28,1.9877).
atom_coordinate_y(atom_7_28,-2.2935).
atom_coordinate_z(atom_7_28,0.0000).
atom_symbol(atom_7_28,c).
mass_difference(atom_7_28,0).
charge(atom_7_28,0).
atom_atom_mapping_number(atom_7_28,0).
dsstox_rid(molecule7,22314).
dsstox_cid(molecule7,607).
dsstox_generic_sid(molecule7,20607).
% const9e04a9989bcc4a3d6bdf1ad28b38b6ed55c1e7d2da20578f12778d6e --> 7_NCTRER_v4b
dsstox_fileid(molecule7,const9e04a9989bcc4a3d6bdf1ad28b38b6ed55c1e7d2da20578f12778d6e).
structure_formula(molecule7,c24h38o4).
structure_molecularweight(molecule7,390.5561).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule7,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule7,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule7,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const2101f33b95db853505ecedd3a59e69311e484b070dc70fece7db749a --> bis(2-ethylhexyl)phthalate
testsubstance_chemicalname(molecule7,const2101f33b95db853505ecedd3a59e69311e484b070dc70fece7db749a).
% constc05157e2eeb31556bbe16791c5bd06c653551af75ef7a744985f120b --> 117-81-7
testsubstance_casrn(molecule7,constc05157e2eeb31556bbe16791c5bd06c653551af75ef7a744985f120b).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule7,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const8f69e83ddd3f1a8df64ad0d54e76607de3f797cd1a16391ae9a54b2e --> bis(2-ethylhexyl) phthalate
structure_chemicalname_iupac(molecule7,const8f69e83ddd3f1a8df64ad0d54e76607de3f797cd1a16391ae9a54b2e).
% constbb26762db6f17ab0b84ad7d80a2e0b4f96a898bf2f26106ffbf1ba2a --> O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC
structure_smiles(molecule7,constbb26762db6f17ab0b84ad7d80a2e0b4f96a898bf2f26106ffbf1ba2a).
% constbb26762db6f17ab0b84ad7d80a2e0b4f96a898bf2f26106ffbf1ba2a --> O=C(C1=C(C=CC=C1)C(=O)OCC(CCCC)CC)OCC(CCCC)CC
structure_parent_smiles(molecule7,constbb26762db6f17ab0b84ad7d80a2e0b4f96a898bf2f26106ffbf1ba2a).
% const60b2ccd8ad62520a801b417d2b63ebe2a2431c9d8a7b61c84b547993 --> InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
structure_inchi(molecule7,const60b2ccd8ad62520a801b417d2b63ebe2a2431c9d8a7b61c84b547993).
% const9c3bd30e7008606474b797e16eca72d090eb1e68714d42aac19eb14a --> BJQHLKABXJIVAM-UHFFFAOYAB
structure_inchikey(molecule7,const9c3bd30e7008606474b797e16eca72d090eb1e68714d42aac19eb14a).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule7,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule7,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule7,rat).
chemclass_erb(molecule7,misc).
er_rba(molecule7,0).
log_er_rba(molecule7,-5000).
f1_ring(molecule7,1).
f2_aromaticring(molecule7,1).
f3_phenolicring(molecule7,0).
f4_heteroatom(molecule7,0).
f5_phenol3nphenyl(molecule7,0).
f6_otherkeyfeatures(molecule7,0).
logp(molecule7,8.39).
number_of_atoms(molecule8,23).
number_of_bonds(molecule8,24).
number_of_atom_lists(molecule8,0).
has_binding_with(atom_8_1,atom_8_3).
first_bound_atom(bond148,atom_8_1).
second_bound_atom(bond148,atom_8_3).
single_bond(bond148).
non_stereo_bond(bond148).
either_ring_or_chain_topology(bond148).
unmarked(bond148).
has_binding_with(atom_8_1,atom_8_7).
first_bound_atom(bond149,atom_8_1).
second_bound_atom(bond149,atom_8_7).
single_bond(bond149).
non_stereo_bond(bond149).
either_ring_or_chain_topology(bond149).
unmarked(bond149).
has_binding_with(atom_8_1,atom_8_2).
first_bound_atom(bond150,atom_8_1).
second_bound_atom(bond150,atom_8_2).
double_bond(bond150).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond150).
either_ring_or_chain_topology(bond150).
unmarked(bond150).
has_binding_with(atom_8_2,atom_8_4).
first_bound_atom(bond151,atom_8_2).
second_bound_atom(bond151,atom_8_4).
single_bond(bond151).
non_stereo_bond(bond151).
either_ring_or_chain_topology(bond151).
unmarked(bond151).
has_binding_with(atom_8_2,atom_8_9).
first_bound_atom(bond152,atom_8_2).
second_bound_atom(bond152,atom_8_9).
single_bond(bond152).
non_stereo_bond(bond152).
either_ring_or_chain_topology(bond152).
unmarked(bond152).
has_binding_with(atom_8_3,atom_8_5).
first_bound_atom(bond153,atom_8_3).
second_bound_atom(bond153,atom_8_5).
double_bond(bond153).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond153).
either_ring_or_chain_topology(bond153).
unmarked(bond153).
has_binding_with(atom_8_3,atom_8_19).
first_bound_atom(bond154,atom_8_3).
second_bound_atom(bond154,atom_8_19).
single_bond(bond154).
non_stereo_bond(bond154).
either_ring_or_chain_topology(bond154).
unmarked(bond154).
has_binding_with(atom_8_4,atom_8_6).
first_bound_atom(bond155,atom_8_4).
second_bound_atom(bond155,atom_8_6).
double_bond(bond155).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond155).
either_ring_or_chain_topology(bond155).
unmarked(bond155).
has_binding_with(atom_8_5,atom_8_6).
first_bound_atom(bond156,atom_8_5).
second_bound_atom(bond156,atom_8_6).
single_bond(bond156).
non_stereo_bond(bond156).
either_ring_or_chain_topology(bond156).
unmarked(bond156).
has_binding_with(atom_8_6,atom_8_20).
first_bound_atom(bond157,atom_8_6).
second_bound_atom(bond157,atom_8_20).
single_bond(bond157).
non_stereo_bond(bond157).
either_ring_or_chain_topology(bond157).
unmarked(bond157).
has_binding_with(atom_8_7,atom_8_8).
first_bound_atom(bond158,atom_8_7).
second_bound_atom(bond158,atom_8_8).
single_bond(bond158).
non_stereo_bond(bond158).
either_ring_or_chain_topology(bond158).
unmarked(bond158).
has_binding_with(atom_8_7,atom_8_21).
first_bound_atom(bond159,atom_8_7).
second_bound_atom(bond159,atom_8_21).
double_bond(bond159).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond159).
either_ring_or_chain_topology(bond159).
unmarked(bond159).
has_binding_with(atom_8_8,atom_8_11).
first_bound_atom(bond160,atom_8_8).
second_bound_atom(bond160,atom_8_11).
single_bond(bond160).
non_stereo_bond(bond160).
either_ring_or_chain_topology(bond160).
unmarked(bond160).
has_binding_with(atom_8_9,atom_8_10).
first_bound_atom(bond161,atom_8_9).
second_bound_atom(bond161,atom_8_10).
single_bond(bond161).
non_stereo_bond(bond161).
either_ring_or_chain_topology(bond161).
unmarked(bond161).
has_binding_with(atom_8_10,atom_8_13).
first_bound_atom(bond162,atom_8_10).
second_bound_atom(bond162,atom_8_13).
single_bond(bond162).
non_stereo_bond(bond162).
either_ring_or_chain_topology(bond162).
unmarked(bond162).
has_binding_with(atom_8_11,atom_8_12).
first_bound_atom(bond163,atom_8_11).
second_bound_atom(bond163,atom_8_12).
single_bond(bond163).
non_stereo_bond(bond163).
either_ring_or_chain_topology(bond163).
unmarked(bond163).
has_binding_with(atom_8_11,atom_8_23).
first_bound_atom(bond164,atom_8_11).
second_bound_atom(bond164,atom_8_23).
single_bond(bond164).
single_bond_up_stereochemistry(bond164).
either_ring_or_chain_topology(bond164).
unmarked(bond164).
has_binding_with(atom_8_12,atom_8_15).
first_bound_atom(bond165,atom_8_12).
second_bound_atom(bond165,atom_8_15).
single_bond(bond165).
non_stereo_bond(bond165).
either_ring_or_chain_topology(bond165).
unmarked(bond165).
has_binding_with(atom_8_13,atom_8_14).
first_bound_atom(bond166,atom_8_13).
second_bound_atom(bond166,atom_8_14).
single_bond(bond166).
non_stereo_bond(bond166).
either_ring_or_chain_topology(bond166).
unmarked(bond166).
has_binding_with(atom_8_14,atom_8_17).
first_bound_atom(bond167,atom_8_14).
second_bound_atom(bond167,atom_8_17).
single_bond(bond167).
non_stereo_bond(bond167).
either_ring_or_chain_topology(bond167).
unmarked(bond167).
has_binding_with(atom_8_15,atom_8_16).
first_bound_atom(bond168,atom_8_15).
second_bound_atom(bond168,atom_8_16).
single_bond(bond168).
non_stereo_bond(bond168).
either_ring_or_chain_topology(bond168).
unmarked(bond168).
has_binding_with(atom_8_16,atom_8_18).
first_bound_atom(bond169,atom_8_16).
second_bound_atom(bond169,atom_8_18).
single_bond(bond169).
non_stereo_bond(bond169).
either_ring_or_chain_topology(bond169).
unmarked(bond169).
has_binding_with(atom_8_17,atom_8_18).
first_bound_atom(bond170,atom_8_17).
second_bound_atom(bond170,atom_8_18).
single_bond(bond170).
non_stereo_bond(bond170).
either_ring_or_chain_topology(bond170).
unmarked(bond170).
has_binding_with(atom_8_18,atom_8_22).
first_bound_atom(bond171,atom_8_18).
second_bound_atom(bond171,atom_8_22).
single_bond(bond171).
single_bond_down_stereochemistry(bond171).
either_ring_or_chain_topology(bond171).
unmarked(bond171).
is_atom(atom_8_1).
atom_number(molecule8,atom_8_1,1).
atom_coordinate_x(atom_8_1,3.4409).
atom_coordinate_y(atom_8_1,-1.9794).
atom_coordinate_z(atom_8_1,0.0000).
atom_symbol(atom_8_1,c).
mass_difference(atom_8_1,0).
charge(atom_8_1,0).
atom_atom_mapping_number(atom_8_1,0).
is_atom(atom_8_2).
atom_number(molecule8,atom_8_2,2).
atom_coordinate_x(atom_8_2,3.4409).
atom_coordinate_y(atom_8_2,-3.3373).
atom_coordinate_z(atom_8_2,0.0000).
atom_symbol(atom_8_2,c).
mass_difference(atom_8_2,0).
charge(atom_8_2,0).
atom_atom_mapping_number(atom_8_2,0).
is_atom(atom_8_3).
atom_number(molecule8,atom_8_3,3).
atom_coordinate_x(atom_8_3,2.3016).
atom_coordinate_y(atom_8_3,-1.3234).
atom_coordinate_z(atom_8_3,0.0000).
atom_symbol(atom_8_3,c).
mass_difference(atom_8_3,0).
charge(atom_8_3,0).
atom_atom_mapping_number(atom_8_3,0).
is_atom(atom_8_4).
atom_number(molecule8,atom_8_4,4).
atom_coordinate_x(atom_8_4,2.3016).
atom_coordinate_y(atom_8_4,-3.9932).
atom_coordinate_z(atom_8_4,0.0000).
atom_symbol(atom_8_4,c).
mass_difference(atom_8_4,0).
charge(atom_8_4,0).
atom_atom_mapping_number(atom_8_4,0).
is_atom(atom_8_5).
atom_number(molecule8,atom_8_5,5).
atom_coordinate_x(atom_8_5,1.1623).
atom_coordinate_y(atom_8_5,-1.9794).
atom_coordinate_z(atom_8_5,0.0000).
atom_symbol(atom_8_5,c).
mass_difference(atom_8_5,0).
charge(atom_8_5,0).
atom_atom_mapping_number(atom_8_5,0).
is_atom(atom_8_6).
atom_number(molecule8,atom_8_6,6).
atom_coordinate_x(atom_8_6,1.1623).
atom_coordinate_y(atom_8_6,-3.3373).
atom_coordinate_z(atom_8_6,0.0000).
atom_symbol(atom_8_6,c).
mass_difference(atom_8_6,0).
charge(atom_8_6,0).
atom_atom_mapping_number(atom_8_6,0).
is_atom(atom_8_7).
atom_number(molecule8,atom_8_7,7).
atom_coordinate_x(atom_8_7,4.6032).
atom_coordinate_y(atom_8_7,-1.3234).
atom_coordinate_z(atom_8_7,0.0000).
atom_symbol(atom_8_7,c).
mass_difference(atom_8_7,0).
charge(atom_8_7,0).
atom_atom_mapping_number(atom_8_7,0).
is_atom(atom_8_8).
atom_number(molecule8,atom_8_8,8).
atom_coordinate_x(atom_8_8,5.7424).
atom_coordinate_y(atom_8_8,-2.0139).
atom_coordinate_z(atom_8_8,0.0000).
atom_symbol(atom_8_8,o).
mass_difference(atom_8_8,0).
charge(atom_8_8,0).
atom_atom_mapping_number(atom_8_8,0).
is_atom(atom_8_9).
atom_number(molecule8,atom_8_9,9).
atom_coordinate_x(atom_8_9,4.6032).
atom_coordinate_y(atom_8_9,-3.9932).
atom_coordinate_z(atom_8_9,0.0000).
atom_symbol(atom_8_9,c).
mass_difference(atom_8_9,0).
charge(atom_8_9,0).
atom_atom_mapping_number(atom_8_9,0).
is_atom(atom_8_10).
atom_number(molecule8,atom_8_10,10).
atom_coordinate_x(atom_8_10,5.7424).
atom_coordinate_y(atom_8_10,-3.3373).
atom_coordinate_z(atom_8_10,0.0000).
atom_symbol(atom_8_10,c).
mass_difference(atom_8_10,0).
charge(atom_8_10,0).
atom_atom_mapping_number(atom_8_10,0).
is_atom(atom_8_11).
atom_number(molecule8,atom_8_11,11).
atom_coordinate_x(atom_8_11,6.9047).
atom_coordinate_y(atom_8_11,-1.3234).
atom_coordinate_z(atom_8_11,0.0000).
atom_symbol(atom_8_11,c).
mass_difference(atom_8_11,0).
charge(atom_8_11,0).
atom_atom_mapping_number(atom_8_11,0).
is_atom(atom_8_12).
atom_number(molecule8,atom_8_12,12).
atom_coordinate_x(atom_8_12,8.0440).
atom_coordinate_y(atom_8_12,-2.0139).
atom_coordinate_z(atom_8_12,0.0000).
atom_symbol(atom_8_12,c).
mass_difference(atom_8_12,0).
charge(atom_8_12,0).
atom_atom_mapping_number(atom_8_12,0).
is_atom(atom_8_13).
atom_number(molecule8,atom_8_13,13).
atom_coordinate_x(atom_8_13,6.9047).
atom_coordinate_y(atom_8_13,-3.9932).
atom_coordinate_z(atom_8_13,0.0000).
atom_symbol(atom_8_13,c).
mass_difference(atom_8_13,0).
charge(atom_8_13,0).
atom_atom_mapping_number(atom_8_13,0).
is_atom(atom_8_14).
atom_number(molecule8,atom_8_14,14).
atom_coordinate_x(atom_8_14,8.0440).
atom_coordinate_y(atom_8_14,-3.3373).
atom_coordinate_z(atom_8_14,0.0000).
atom_symbol(atom_8_14,c).
mass_difference(atom_8_14,0).
charge(atom_8_14,0).
atom_atom_mapping_number(atom_8_14,0).
is_atom(atom_8_15).
atom_number(molecule8,atom_8_15,15).
atom_coordinate_x(atom_8_15,9.2063).
atom_coordinate_y(atom_8_15,-1.3234).
atom_coordinate_z(atom_8_15,0.0000).
atom_symbol(atom_8_15,c).
mass_difference(atom_8_15,0).
charge(atom_8_15,0).
atom_atom_mapping_number(atom_8_15,0).
is_atom(atom_8_16).
atom_number(molecule8,atom_8_16,16).
atom_coordinate_x(atom_8_16,10.3456).
atom_coordinate_y(atom_8_16,-2.0139).
atom_coordinate_z(atom_8_16,0.0000).
atom_symbol(atom_8_16,c).
mass_difference(atom_8_16,0).
charge(atom_8_16,0).
atom_atom_mapping_number(atom_8_16,0).
is_atom(atom_8_17).
atom_number(molecule8,atom_8_17,17).
atom_coordinate_x(atom_8_17,9.2063).
atom_coordinate_y(atom_8_17,-3.9932).
atom_coordinate_z(atom_8_17,0.0000).
atom_symbol(atom_8_17,c).
mass_difference(atom_8_17,0).
charge(atom_8_17,0).
atom_atom_mapping_number(atom_8_17,0).
is_atom(atom_8_18).
atom_number(molecule8,atom_8_18,18).
atom_coordinate_x(atom_8_18,10.3456).
atom_coordinate_y(atom_8_18,-3.3373).
atom_coordinate_z(atom_8_18,0.0000).
atom_symbol(atom_8_18,c).
mass_difference(atom_8_18,0).
charge(atom_8_18,0).
atom_atom_mapping_number(atom_8_18,0).
is_atom(atom_8_19).
atom_number(molecule8,atom_8_19,19).
atom_coordinate_x(atom_8_19,2.3016).
atom_coordinate_y(atom_8_19,0.0000).
atom_coordinate_z(atom_8_19,0.0000).
atom_symbol(atom_8_19,o).
mass_difference(atom_8_19,0).
charge(atom_8_19,0).
atom_atom_mapping_number(atom_8_19,0).
is_atom(atom_8_20).
atom_number(molecule8,atom_8_20,20).
atom_coordinate_x(atom_8_20,0.0000).
atom_coordinate_y(atom_8_20,-3.9932).
atom_coordinate_z(atom_8_20,0.0000).
atom_symbol(atom_8_20,o).
mass_difference(atom_8_20,0).
charge(atom_8_20,0).
atom_atom_mapping_number(atom_8_20,0).
is_atom(atom_8_21).
atom_number(molecule8,atom_8_21,21).
atom_coordinate_x(atom_8_21,4.6032).
atom_coordinate_y(atom_8_21,0.0000).
atom_coordinate_z(atom_8_21,0.0000).
atom_symbol(atom_8_21,o).
mass_difference(atom_8_21,0).
charge(atom_8_21,0).
atom_atom_mapping_number(atom_8_21,0).
is_atom(atom_8_22).
atom_number(molecule8,atom_8_22,22).
atom_coordinate_x(atom_8_22,11.5079).
atom_coordinate_y(atom_8_22,-3.9932).
atom_coordinate_z(atom_8_22,0.0000).
atom_symbol(atom_8_22,o).
mass_difference(atom_8_22,0).
charge(atom_8_22,0).
atom_atom_mapping_number(atom_8_22,0).
is_atom(atom_8_23).
atom_number(molecule8,atom_8_23,23).
atom_coordinate_x(atom_8_23,6.9047).
atom_coordinate_y(atom_8_23,0.0000).
atom_coordinate_z(atom_8_23,0.0000).
atom_symbol(atom_8_23,c).
mass_difference(atom_8_23,0).
charge(atom_8_23,0).
atom_atom_mapping_number(atom_8_23,0).
dsstox_rid(molecule8,22315).
dsstox_cid(molecule8,2315).
dsstox_generic_sid(molecule8,22315).
% consta1f958ac737df1e71954b9bb416fb694eb5c83c0c98cb415882f5237 --> 8_NCTRER_v4b
dsstox_fileid(molecule8,consta1f958ac737df1e71954b9bb416fb694eb5c83c0c98cb415882f5237).
structure_formula(molecule8,c18h26o5).
structure_molecularweight(molecule8,322.396).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule8,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule8,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule8,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constbb2e0efcdd94c70624808fdbbdfe941b073848be813018f0e7949d8b --> alpha zearalanol
testsubstance_chemicalname(molecule8,constbb2e0efcdd94c70624808fdbbdfe941b073848be813018f0e7949d8b).
% const7fbcab8e89a814b8fa67443becf094acf10f21e8f4efcd69c31bed5f --> 26538-44-3
testsubstance_casrn(molecule8,const7fbcab8e89a814b8fa67443becf094acf10f21e8f4efcd69c31bed5f).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule8,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule8,stereochem).
% const2921f8e08402f8723ffa1945b9fdfd2e6d185003e1a20c6a455b0397 --> (3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one
structure_chemicalname_iupac(molecule8,const2921f8e08402f8723ffa1945b9fdfd2e6d185003e1a20c6a455b0397).
% const91f2e0d928be4efcd9c3f475effe40d3c03518f133ec96a550e96dee --> Oc1cc(O)cc2CCCCC[C@@H](O)CCC[C@H](C)OC(=O)c12
structure_smiles(molecule8,const91f2e0d928be4efcd9c3f475effe40d3c03518f133ec96a550e96dee).
% const91f2e0d928be4efcd9c3f475effe40d3c03518f133ec96a550e96dee --> Oc1cc(O)cc2CCCCC[C@@H](O)CCC[C@H](C)OC(=O)c12
structure_parent_smiles(molecule8,const91f2e0d928be4efcd9c3f475effe40d3c03518f133ec96a550e96dee).
% const6590cac8c2ec6c392cfb4df954eea1eb4f12552c9ab8972b2733ae12 --> InChI=1/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
structure_inchi(molecule8,const6590cac8c2ec6c392cfb4df954eea1eb4f12552c9ab8972b2733ae12).
% const4eeed8f4eb590a83d82674f4dffe0a2d9f46e354e5969d12df915776 --> DWTTZBARDOXEAM-GXTWGEPZBO
structure_inchikey(molecule8,const4eeed8f4eb590a83d82674f4dffe0a2d9f46e354e5969d12df915776).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule8,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule8,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule8,rat).
% const0ef163b805c75c3ea240ae071eeb4f00f2ab0c454a07ce1a62aec957 --> Phytoestrogens Mycoestrogens
chemclass_erb(molecule8,const0ef163b805c75c3ea240ae071eeb4f00f2ab0c454a07ce1a62aec957).
er_rba(molecule8,30.2).
log_er_rba(molecule8,1.48).
mean_er_rba_chemclass(molecule8,0.019).
f1_ring(molecule8,1).
f2_aromaticring(molecule8,1).
f3_phenolicring(molecule8,1).
f4_heteroatom(molecule8,0).
f5_phenol3nphenyl(molecule8,0).
f6_otherkeyfeatures(molecule8,0).
logp(molecule8,5.37).
% constae035e851a2ef560c15de685eac71d7a6f9a34a61d9dacd9f5c0f696 --> same 2D structure beta form [42422-68-4]
note_nctrer(molecule8,constae035e851a2ef560c15de685eac71d7a6f9a34a61d9dacd9f5c0f696).
number_of_atoms(molecule9,22).
number_of_bonds(molecule9,24).
number_of_atom_lists(molecule9,0).
has_binding_with(atom_9_1,atom_9_2).
first_bound_atom(bond172,atom_9_1).
second_bound_atom(bond172,atom_9_2).
double_bond(bond172).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond172).
either_ring_or_chain_topology(bond172).
unmarked(bond172).
has_binding_with(atom_9_2,atom_9_3).
first_bound_atom(bond173,atom_9_2).
second_bound_atom(bond173,atom_9_3).
single_bond(bond173).
non_stereo_bond(bond173).
either_ring_or_chain_topology(bond173).
unmarked(bond173).
has_binding_with(atom_9_2,atom_9_13).
first_bound_atom(bond174,atom_9_2).
second_bound_atom(bond174,atom_9_13).
single_bond(bond174).
non_stereo_bond(bond174).
either_ring_or_chain_topology(bond174).
unmarked(bond174).
has_binding_with(atom_9_3,atom_9_4).
first_bound_atom(bond175,atom_9_3).
second_bound_atom(bond175,atom_9_4).
double_bond(bond175).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond175).
either_ring_or_chain_topology(bond175).
unmarked(bond175).
has_binding_with(atom_9_3,atom_9_8).
first_bound_atom(bond176,atom_9_3).
second_bound_atom(bond176,atom_9_8).
single_bond(bond176).
non_stereo_bond(bond176).
either_ring_or_chain_topology(bond176).
unmarked(bond176).
has_binding_with(atom_9_4,atom_9_5).
first_bound_atom(bond177,atom_9_4).
second_bound_atom(bond177,atom_9_5).
single_bond(bond177).
non_stereo_bond(bond177).
either_ring_or_chain_topology(bond177).
unmarked(bond177).
has_binding_with(atom_9_4,atom_9_11).
first_bound_atom(bond178,atom_9_4).
second_bound_atom(bond178,atom_9_11).
single_bond(bond178).
non_stereo_bond(bond178).
either_ring_or_chain_topology(bond178).
unmarked(bond178).
has_binding_with(atom_9_5,atom_9_6).
first_bound_atom(bond179,atom_9_5).
second_bound_atom(bond179,atom_9_6).
double_bond(bond179).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond179).
either_ring_or_chain_topology(bond179).
unmarked(bond179).
has_binding_with(atom_9_6,atom_9_7).
first_bound_atom(bond180,atom_9_6).
second_bound_atom(bond180,atom_9_7).
single_bond(bond180).
non_stereo_bond(bond180).
either_ring_or_chain_topology(bond180).
unmarked(bond180).
has_binding_with(atom_9_6,atom_9_10).
first_bound_atom(bond181,atom_9_6).
second_bound_atom(bond181,atom_9_10).
single_bond(bond181).
non_stereo_bond(bond181).
either_ring_or_chain_topology(bond181).
unmarked(bond181).
has_binding_with(atom_9_7,atom_9_8).
first_bound_atom(bond182,atom_9_7).
second_bound_atom(bond182,atom_9_8).
double_bond(bond182).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond182).
either_ring_or_chain_topology(bond182).
unmarked(bond182).
has_binding_with(atom_9_8,atom_9_9).
first_bound_atom(bond183,atom_9_8).
second_bound_atom(bond183,atom_9_9).
single_bond(bond183).
non_stereo_bond(bond183).
either_ring_or_chain_topology(bond183).
unmarked(bond183).
has_binding_with(atom_9_11,atom_9_12).
first_bound_atom(bond184,atom_9_11).
second_bound_atom(bond184,atom_9_12).
single_bond(bond184).
non_stereo_bond(bond184).
either_ring_or_chain_topology(bond184).
unmarked(bond184).
has_binding_with(atom_9_12,atom_9_13).
first_bound_atom(bond185,atom_9_12).
second_bound_atom(bond185,atom_9_13).
double_bond(bond185).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond185).
either_ring_or_chain_topology(bond185).
unmarked(bond185).
has_binding_with(atom_9_12,atom_9_15).
first_bound_atom(bond186,atom_9_12).
second_bound_atom(bond186,atom_9_15).
single_bond(bond186).
non_stereo_bond(bond186).
either_ring_or_chain_topology(bond186).
unmarked(bond186).
has_binding_with(atom_9_13,atom_9_14).
first_bound_atom(bond187,atom_9_13).
second_bound_atom(bond187,atom_9_14).
single_bond(bond187).
non_stereo_bond(bond187).
either_ring_or_chain_topology(bond187).
unmarked(bond187).
has_binding_with(atom_9_15,atom_9_16).
first_bound_atom(bond188,atom_9_15).
second_bound_atom(bond188,atom_9_16).
double_bond(bond188).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond188).
either_ring_or_chain_topology(bond188).
unmarked(bond188).
has_binding_with(atom_9_15,atom_9_20).
first_bound_atom(bond189,atom_9_15).
second_bound_atom(bond189,atom_9_20).
single_bond(bond189).
non_stereo_bond(bond189).
either_ring_or_chain_topology(bond189).
unmarked(bond189).
has_binding_with(atom_9_16,atom_9_17).
first_bound_atom(bond190,atom_9_16).
second_bound_atom(bond190,atom_9_17).
single_bond(bond190).
non_stereo_bond(bond190).
either_ring_or_chain_topology(bond190).
unmarked(bond190).
has_binding_with(atom_9_17,atom_9_18).
first_bound_atom(bond191,atom_9_17).
second_bound_atom(bond191,atom_9_18).
double_bond(bond191).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond191).
either_ring_or_chain_topology(bond191).
unmarked(bond191).
has_binding_with(atom_9_17,atom_9_22).
first_bound_atom(bond192,atom_9_17).
second_bound_atom(bond192,atom_9_22).
single_bond(bond192).
non_stereo_bond(bond192).
either_ring_or_chain_topology(bond192).
unmarked(bond192).
has_binding_with(atom_9_18,atom_9_19).
first_bound_atom(bond193,atom_9_18).
second_bound_atom(bond193,atom_9_19).
single_bond(bond193).
non_stereo_bond(bond193).
either_ring_or_chain_topology(bond193).
unmarked(bond193).
has_binding_with(atom_9_18,atom_9_21).
first_bound_atom(bond194,atom_9_18).
second_bound_atom(bond194,atom_9_21).
single_bond(bond194).
non_stereo_bond(bond194).
either_ring_or_chain_topology(bond194).
unmarked(bond194).
has_binding_with(atom_9_19,atom_9_20).
first_bound_atom(bond195,atom_9_19).
second_bound_atom(bond195,atom_9_20).
double_bond(bond195).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond195).
either_ring_or_chain_topology(bond195).
unmarked(bond195).
is_atom(atom_9_1).
atom_number(molecule9,atom_9_1,1).
atom_coordinate_x(atom_9_1,4.6008).
atom_coordinate_y(atom_9_1,0.0000).
atom_coordinate_z(atom_9_1,0.0000).
atom_symbol(atom_9_1,o).
mass_difference(atom_9_1,0).
charge(atom_9_1,0).
atom_atom_mapping_number(atom_9_1,0).
is_atom(atom_9_2).
atom_number(molecule9,atom_9_2,2).
atom_coordinate_x(atom_9_2,4.6008).
atom_coordinate_y(atom_9_2,-1.3264).
atom_coordinate_z(atom_9_2,0.0000).
atom_symbol(atom_9_2,c).
mass_difference(atom_9_2,0).
charge(atom_9_2,0).
atom_atom_mapping_number(atom_9_2,0).
is_atom(atom_9_3).
atom_number(molecule9,atom_9_3,3).
atom_coordinate_x(atom_9_3,3.4506).
atom_coordinate_y(atom_9_3,-1.9895).
atom_coordinate_z(atom_9_3,0.0000).
atom_symbol(atom_9_3,c).
mass_difference(atom_9_3,0).
charge(atom_9_3,0).
atom_atom_mapping_number(atom_9_3,0).
is_atom(atom_9_4).
atom_number(molecule9,atom_9_4,4).
atom_coordinate_x(atom_9_4,3.4506).
atom_coordinate_y(atom_9_4,-3.3159).
atom_coordinate_z(atom_9_4,0.0000).
atom_symbol(atom_9_4,c).
mass_difference(atom_9_4,0).
charge(atom_9_4,0).
atom_atom_mapping_number(atom_9_4,0).
is_atom(atom_9_5).
atom_number(molecule9,atom_9_5,5).
atom_coordinate_x(atom_9_5,2.3004).
atom_coordinate_y(atom_9_5,-3.9894).
atom_coordinate_z(atom_9_5,0.0000).
atom_symbol(atom_9_5,c).
mass_difference(atom_9_5,0).
charge(atom_9_5,0).
atom_atom_mapping_number(atom_9_5,0).
is_atom(atom_9_6).
atom_number(molecule9,atom_9_6,6).
atom_coordinate_x(atom_9_6,1.1502).
atom_coordinate_y(atom_9_6,-3.3159).
atom_coordinate_z(atom_9_6,0.0000).
atom_symbol(atom_9_6,c).
mass_difference(atom_9_6,0).
charge(atom_9_6,0).
atom_atom_mapping_number(atom_9_6,0).
is_atom(atom_9_7).
atom_number(molecule9,atom_9_7,7).
atom_coordinate_x(atom_9_7,1.1502).
atom_coordinate_y(atom_9_7,-1.9895).
atom_coordinate_z(atom_9_7,0.0000).
atom_symbol(atom_9_7,c).
mass_difference(atom_9_7,0).
charge(atom_9_7,0).
atom_atom_mapping_number(atom_9_7,0).
is_atom(atom_9_8).
atom_number(molecule9,atom_9_8,8).
atom_coordinate_x(atom_9_8,2.3004).
atom_coordinate_y(atom_9_8,-1.3264).
atom_coordinate_z(atom_9_8,0.0000).
atom_symbol(atom_9_8,c).
mass_difference(atom_9_8,0).
charge(atom_9_8,0).
atom_atom_mapping_number(atom_9_8,0).
is_atom(atom_9_9).
atom_number(molecule9,atom_9_9,9).
atom_coordinate_x(atom_9_9,2.3004).
atom_coordinate_y(atom_9_9,0.0000).
atom_coordinate_z(atom_9_9,0.0000).
atom_symbol(atom_9_9,o).
mass_difference(atom_9_9,0).
charge(atom_9_9,0).
atom_atom_mapping_number(atom_9_9,0).
is_atom(atom_9_10).
atom_number(molecule9,atom_9_10,10).
atom_coordinate_x(atom_9_10,0.0000).
atom_coordinate_y(atom_9_10,-3.9894).
atom_coordinate_z(atom_9_10,0.0000).
atom_symbol(atom_9_10,o).
mass_difference(atom_9_10,0).
charge(atom_9_10,0).
atom_atom_mapping_number(atom_9_10,0).
is_atom(atom_9_11).
atom_number(molecule9,atom_9_11,11).
atom_coordinate_x(atom_9_11,4.6008).
atom_coordinate_y(atom_9_11,-3.9894).
atom_coordinate_z(atom_9_11,0.0000).
atom_symbol(atom_9_11,o).
mass_difference(atom_9_11,0).
charge(atom_9_11,0).
atom_atom_mapping_number(atom_9_11,0).
is_atom(atom_9_12).
atom_number(molecule9,atom_9_12,12).
atom_coordinate_x(atom_9_12,5.7614).
atom_coordinate_y(atom_9_12,-3.3159).
atom_coordinate_z(atom_9_12,0.0000).
atom_symbol(atom_9_12,c).
mass_difference(atom_9_12,0).
charge(atom_9_12,0).
atom_atom_mapping_number(atom_9_12,0).
is_atom(atom_9_13).
atom_number(molecule9,atom_9_13,13).
atom_coordinate_x(atom_9_13,5.7614).
atom_coordinate_y(atom_9_13,-1.9895).
atom_coordinate_z(atom_9_13,0.0000).
atom_symbol(atom_9_13,c).
mass_difference(atom_9_13,0).
charge(atom_9_13,0).
atom_atom_mapping_number(atom_9_13,0).
is_atom(atom_9_14).
atom_number(molecule9,atom_9_14,14).
atom_coordinate_x(atom_9_14,6.9115).
atom_coordinate_y(atom_9_14,-1.3264).
atom_coordinate_z(atom_9_14,0.0000).
atom_symbol(atom_9_14,o).
mass_difference(atom_9_14,0).
charge(atom_9_14,0).
atom_atom_mapping_number(atom_9_14,0).
is_atom(atom_9_15).
atom_number(molecule9,atom_9_15,15).
atom_coordinate_x(atom_9_15,6.9115).
atom_coordinate_y(atom_9_15,-3.9894).
atom_coordinate_z(atom_9_15,0.0000).
atom_symbol(atom_9_15,c).
mass_difference(atom_9_15,0).
charge(atom_9_15,0).
atom_atom_mapping_number(atom_9_15,0).
is_atom(atom_9_16).
atom_number(molecule9,atom_9_16,16).
atom_coordinate_x(atom_9_16,8.0617).
atom_coordinate_y(atom_9_16,-3.3159).
atom_coordinate_z(atom_9_16,0.0000).
atom_symbol(atom_9_16,c).
mass_difference(atom_9_16,0).
charge(atom_9_16,0).
atom_atom_mapping_number(atom_9_16,0).
is_atom(atom_9_17).
atom_number(molecule9,atom_9_17,17).
atom_coordinate_x(atom_9_17,9.2119).
atom_coordinate_y(atom_9_17,-3.9894).
atom_coordinate_z(atom_9_17,0.0000).
atom_symbol(atom_9_17,c).
mass_difference(atom_9_17,0).
charge(atom_9_17,0).
atom_atom_mapping_number(atom_9_17,0).
is_atom(atom_9_18).
atom_number(molecule9,atom_9_18,18).
atom_coordinate_x(atom_9_18,9.2119).
atom_coordinate_y(atom_9_18,-5.3158).
atom_coordinate_z(atom_9_18,0.0000).
atom_symbol(atom_9_18,c).
mass_difference(atom_9_18,0).
charge(atom_9_18,0).
atom_atom_mapping_number(atom_9_18,0).
is_atom(atom_9_19).
atom_number(molecule9,atom_9_19,19).
atom_coordinate_x(atom_9_19,8.0617).
atom_coordinate_y(atom_9_19,-5.9790).
atom_coordinate_z(atom_9_19,0.0000).
atom_symbol(atom_9_19,c).
mass_difference(atom_9_19,0).
charge(atom_9_19,0).
atom_atom_mapping_number(atom_9_19,0).
is_atom(atom_9_20).
atom_number(molecule9,atom_9_20,20).
atom_coordinate_x(atom_9_20,6.9115).
atom_coordinate_y(atom_9_20,-5.3158).
atom_coordinate_z(atom_9_20,0.0000).
atom_symbol(atom_9_20,c).
mass_difference(atom_9_20,0).
charge(atom_9_20,0).
atom_atom_mapping_number(atom_9_20,0).
is_atom(atom_9_21).
atom_number(molecule9,atom_9_21,21).
atom_coordinate_x(atom_9_21,10.3621).
atom_coordinate_y(atom_9_21,-5.9790).
atom_coordinate_z(atom_9_21,0.0000).
atom_symbol(atom_9_21,o).
mass_difference(atom_9_21,0).
charge(atom_9_21,0).
atom_atom_mapping_number(atom_9_21,0).
is_atom(atom_9_22).
atom_number(molecule9,atom_9_22,22).
atom_coordinate_x(atom_9_22,10.3621).
atom_coordinate_y(atom_9_22,-3.3159).
atom_coordinate_z(atom_9_22,0.0000).
atom_symbol(atom_9_22,o).
mass_difference(atom_9_22,0).
charge(atom_9_22,0).
atom_atom_mapping_number(atom_9_22,0).
dsstox_rid(molecule9,22316).
dsstox_cid(molecule9,1218).
dsstox_generic_sid(molecule9,21218).
% const8e18cd80390471e46e1083a85dcd0e40c38b44b182cbf03b4c4ee98c --> 9_NCTRER_v4b
dsstox_fileid(molecule9,const8e18cd80390471e46e1083a85dcd0e40c38b44b182cbf03b4c4ee98c).
structure_formula(molecule9,c15h10o7).
structure_molecularweight(molecule9,302.2357).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule9,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule9,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule9,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule9,quercetin).
% constbf7d7c752b1f5caecd209f886738504dacffe37c53ad2ca8b87b82d9 --> 117-39-5
testsubstance_casrn(molecule9,constbf7d7c752b1f5caecd209f886738504dacffe37c53ad2ca8b87b82d9).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule9,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constffb0bd567bf17092942fb6358d374049fe2cb7c9b027df886e728772 --> 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
structure_chemicalname_iupac(molecule9,constffb0bd567bf17092942fb6358d374049fe2cb7c9b027df886e728772).
% const4e3ef6a747920cb95abd921a9c3d7071378db55edb25f0f8c407e0c7 --> O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O
structure_smiles(molecule9,const4e3ef6a747920cb95abd921a9c3d7071378db55edb25f0f8c407e0c7).
% const4e3ef6a747920cb95abd921a9c3d7071378db55edb25f0f8c407e0c7 --> O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC(=C(C=C3)O)O
structure_parent_smiles(molecule9,const4e3ef6a747920cb95abd921a9c3d7071378db55edb25f0f8c407e0c7).
% const9513bfcda36dd495f4d4aa172a62045f2549039fdefbf6c13210876d --> InChI=1/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
structure_inchi(molecule9,const9513bfcda36dd495f4d4aa172a62045f2549039fdefbf6c13210876d).
% const31d6a2339bcc38672b4ce9b87334e8fe1e408e84c84f202497835435 --> REFJWTPEDVJJIY-UHFFFAOYAW
structure_inchikey(molecule9,const31d6a2339bcc38672b4ce9b87334e8fe1e408e84c84f202497835435).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule9,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule9,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule9,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule9,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule9,0).
log_er_rba(molecule9,-10000).
mean_er_rba_chemclass(molecule9,0.019).
f1_ring(molecule9,1).
f2_aromaticring(molecule9,1).
f3_phenolicring(molecule9,1).
f4_heteroatom(molecule9,0).
f5_phenol3nphenyl(molecule9,1).
f6_otherkeyfeatures(molecule9,0).
logp(molecule9,1.48).
number_of_atoms(molecule10,21).
number_of_bonds(molecule10,23).
number_of_atom_lists(molecule10,0).
has_binding_with(atom_10_1,atom_10_2).
first_bound_atom(bond196,atom_10_1).
second_bound_atom(bond196,atom_10_2).
double_bond(bond196).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond196).
either_ring_or_chain_topology(bond196).
unmarked(bond196).
has_binding_with(atom_10_1,atom_10_7).
first_bound_atom(bond197,atom_10_1).
second_bound_atom(bond197,atom_10_7).
single_bond(bond197).
non_stereo_bond(bond197).
either_ring_or_chain_topology(bond197).
unmarked(bond197).
has_binding_with(atom_10_1,atom_10_14).
first_bound_atom(bond198,atom_10_1).
second_bound_atom(bond198,atom_10_14).
single_bond(bond198).
non_stereo_bond(bond198).
either_ring_or_chain_topology(bond198).
unmarked(bond198).
has_binding_with(atom_10_2,atom_10_3).
first_bound_atom(bond199,atom_10_2).
second_bound_atom(bond199,atom_10_3).
single_bond(bond199).
non_stereo_bond(bond199).
either_ring_or_chain_topology(bond199).
unmarked(bond199).
has_binding_with(atom_10_2,atom_10_13).
first_bound_atom(bond200,atom_10_2).
second_bound_atom(bond200,atom_10_13).
single_bond(bond200).
non_stereo_bond(bond200).
either_ring_or_chain_topology(bond200).
unmarked(bond200).
has_binding_with(atom_10_3,atom_10_4).
first_bound_atom(bond201,atom_10_3).
second_bound_atom(bond201,atom_10_4).
double_bond(bond201).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond201).
either_ring_or_chain_topology(bond201).
unmarked(bond201).
has_binding_with(atom_10_3,atom_10_5).
first_bound_atom(bond202,atom_10_3).
second_bound_atom(bond202,atom_10_5).
single_bond(bond202).
non_stereo_bond(bond202).
either_ring_or_chain_topology(bond202).
unmarked(bond202).
has_binding_with(atom_10_5,atom_10_6).
first_bound_atom(bond203,atom_10_5).
second_bound_atom(bond203,atom_10_6).
double_bond(bond203).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond203).
either_ring_or_chain_topology(bond203).
unmarked(bond203).
has_binding_with(atom_10_5,atom_10_11).
first_bound_atom(bond204,atom_10_5).
second_bound_atom(bond204,atom_10_11).
single_bond(bond204).
non_stereo_bond(bond204).
either_ring_or_chain_topology(bond204).
unmarked(bond204).
has_binding_with(atom_10_6,atom_10_7).
first_bound_atom(bond205,atom_10_6).
second_bound_atom(bond205,atom_10_7).
single_bond(bond205).
non_stereo_bond(bond205).
either_ring_or_chain_topology(bond205).
unmarked(bond205).
has_binding_with(atom_10_6,atom_10_8).
first_bound_atom(bond206,atom_10_6).
second_bound_atom(bond206,atom_10_8).
single_bond(bond206).
non_stereo_bond(bond206).
either_ring_or_chain_topology(bond206).
unmarked(bond206).
has_binding_with(atom_10_8,atom_10_9).
first_bound_atom(bond207,atom_10_8).
second_bound_atom(bond207,atom_10_9).
double_bond(bond207).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond207).
either_ring_or_chain_topology(bond207).
unmarked(bond207).
has_binding_with(atom_10_9,atom_10_10).
first_bound_atom(bond208,atom_10_9).
second_bound_atom(bond208,atom_10_10).
single_bond(bond208).
non_stereo_bond(bond208).
either_ring_or_chain_topology(bond208).
unmarked(bond208).
has_binding_with(atom_10_9,atom_10_12).
first_bound_atom(bond209,atom_10_9).
second_bound_atom(bond209,atom_10_12).
single_bond(bond209).
non_stereo_bond(bond209).
either_ring_or_chain_topology(bond209).
unmarked(bond209).
has_binding_with(atom_10_10,atom_10_11).
first_bound_atom(bond210,atom_10_10).
second_bound_atom(bond210,atom_10_11).
double_bond(bond210).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond210).
either_ring_or_chain_topology(bond210).
unmarked(bond210).
has_binding_with(atom_10_14,atom_10_15).
first_bound_atom(bond211,atom_10_14).
second_bound_atom(bond211,atom_10_15).
double_bond(bond211).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond211).
either_ring_or_chain_topology(bond211).
unmarked(bond211).
has_binding_with(atom_10_14,atom_10_20).
first_bound_atom(bond212,atom_10_14).
second_bound_atom(bond212,atom_10_20).
single_bond(bond212).
non_stereo_bond(bond212).
either_ring_or_chain_topology(bond212).
unmarked(bond212).
has_binding_with(atom_10_15,atom_10_16).
first_bound_atom(bond213,atom_10_15).
second_bound_atom(bond213,atom_10_16).
single_bond(bond213).
non_stereo_bond(bond213).
either_ring_or_chain_topology(bond213).
unmarked(bond213).
has_binding_with(atom_10_16,atom_10_17).
first_bound_atom(bond214,atom_10_16).
second_bound_atom(bond214,atom_10_17).
single_bond(bond214).
non_stereo_bond(bond214).
either_ring_or_chain_topology(bond214).
unmarked(bond214).
has_binding_with(atom_10_16,atom_10_18).
first_bound_atom(bond215,atom_10_16).
second_bound_atom(bond215,atom_10_18).
double_bond(bond215).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond215).
either_ring_or_chain_topology(bond215).
unmarked(bond215).
has_binding_with(atom_10_18,atom_10_19).
first_bound_atom(bond216,atom_10_18).
second_bound_atom(bond216,atom_10_19).
single_bond(bond216).
non_stereo_bond(bond216).
either_ring_or_chain_topology(bond216).
unmarked(bond216).
has_binding_with(atom_10_18,atom_10_21).
first_bound_atom(bond217,atom_10_18).
second_bound_atom(bond217,atom_10_21).
single_bond(bond217).
non_stereo_bond(bond217).
either_ring_or_chain_topology(bond217).
unmarked(bond217).
has_binding_with(atom_10_19,atom_10_20).
first_bound_atom(bond218,atom_10_19).
second_bound_atom(bond218,atom_10_20).
double_bond(bond218).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond218).
either_ring_or_chain_topology(bond218).
unmarked(bond218).
is_atom(atom_10_1).
atom_number(molecule10,atom_10_1,1).
atom_coordinate_x(atom_10_1,5.7607).
atom_coordinate_y(atom_10_1,-3.3155).
atom_coordinate_z(atom_10_1,0.0000).
atom_symbol(atom_10_1,c).
mass_difference(atom_10_1,0).
charge(atom_10_1,0).
atom_atom_mapping_number(atom_10_1,0).
is_atom(atom_10_2).
atom_number(molecule10,atom_10_2,2).
atom_coordinate_x(atom_10_2,5.7607).
atom_coordinate_y(atom_10_2,-1.9893).
atom_coordinate_z(atom_10_2,0.0000).
atom_symbol(atom_10_2,c).
mass_difference(atom_10_2,0).
charge(atom_10_2,0).
atom_atom_mapping_number(atom_10_2,0).
is_atom(atom_10_3).
atom_number(molecule10,atom_10_3,3).
atom_coordinate_x(atom_10_3,4.6002).
atom_coordinate_y(atom_10_3,-1.3262).
atom_coordinate_z(atom_10_3,0.0000).
atom_symbol(atom_10_3,c).
mass_difference(atom_10_3,0).
charge(atom_10_3,0).
atom_atom_mapping_number(atom_10_3,0).
is_atom(atom_10_4).
atom_number(molecule10,atom_10_4,4).
atom_coordinate_x(atom_10_4,4.6002).
atom_coordinate_y(atom_10_4,0.0000).
atom_coordinate_z(atom_10_4,0.0000).
atom_symbol(atom_10_4,o).
mass_difference(atom_10_4,0).
charge(atom_10_4,0).
atom_atom_mapping_number(atom_10_4,0).
is_atom(atom_10_5).
atom_number(molecule10,atom_10_5,5).
atom_coordinate_x(atom_10_5,3.4502).
atom_coordinate_y(atom_10_5,-1.9893).
atom_coordinate_z(atom_10_5,0.0000).
atom_symbol(atom_10_5,c).
mass_difference(atom_10_5,0).
charge(atom_10_5,0).
atom_atom_mapping_number(atom_10_5,0).
is_atom(atom_10_6).
atom_number(molecule10,atom_10_6,6).
atom_coordinate_x(atom_10_6,3.4502).
atom_coordinate_y(atom_10_6,-3.3155).
atom_coordinate_z(atom_10_6,0.0000).
atom_symbol(atom_10_6,c).
mass_difference(atom_10_6,0).
charge(atom_10_6,0).
atom_atom_mapping_number(atom_10_6,0).
is_atom(atom_10_7).
atom_number(molecule10,atom_10_7,7).
atom_coordinate_x(atom_10_7,4.6002).
atom_coordinate_y(atom_10_7,-3.9890).
atom_coordinate_z(atom_10_7,0.0000).
atom_symbol(atom_10_7,o).
mass_difference(atom_10_7,0).
charge(atom_10_7,0).
atom_atom_mapping_number(atom_10_7,0).
is_atom(atom_10_8).
atom_number(molecule10,atom_10_8,8).
atom_coordinate_x(atom_10_8,2.3001).
atom_coordinate_y(atom_10_8,-3.9890).
atom_coordinate_z(atom_10_8,0.0000).
atom_symbol(atom_10_8,c).
mass_difference(atom_10_8,0).
charge(atom_10_8,0).
atom_atom_mapping_number(atom_10_8,0).
is_atom(atom_10_9).
atom_number(molecule10,atom_10_9,9).
atom_coordinate_x(atom_10_9,1.1501).
atom_coordinate_y(atom_10_9,-3.3155).
atom_coordinate_z(atom_10_9,0.0000).
atom_symbol(atom_10_9,c).
mass_difference(atom_10_9,0).
charge(atom_10_9,0).
atom_atom_mapping_number(atom_10_9,0).
is_atom(atom_10_10).
atom_number(molecule10,atom_10_10,10).
atom_coordinate_x(atom_10_10,1.1501).
atom_coordinate_y(atom_10_10,-1.9893).
atom_coordinate_z(atom_10_10,0.0000).
atom_symbol(atom_10_10,c).
mass_difference(atom_10_10,0).
charge(atom_10_10,0).
atom_atom_mapping_number(atom_10_10,0).
is_atom(atom_10_11).
atom_number(molecule10,atom_10_11,11).
atom_coordinate_x(atom_10_11,2.3001).
atom_coordinate_y(atom_10_11,-1.3262).
atom_coordinate_z(atom_10_11,0.0000).
atom_symbol(atom_10_11,c).
mass_difference(atom_10_11,0).
charge(atom_10_11,0).
atom_atom_mapping_number(atom_10_11,0).
is_atom(atom_10_12).
atom_number(molecule10,atom_10_12,12).
atom_coordinate_x(atom_10_12,0.0000).
atom_coordinate_y(atom_10_12,-3.9890).
atom_coordinate_z(atom_10_12,0.0000).
atom_symbol(atom_10_12,o).
mass_difference(atom_10_12,0).
charge(atom_10_12,0).
atom_atom_mapping_number(atom_10_12,0).
is_atom(atom_10_13).
atom_number(molecule10,atom_10_13,13).
atom_coordinate_x(atom_10_13,6.9107).
atom_coordinate_y(atom_10_13,-1.3262).
atom_coordinate_z(atom_10_13,0.0000).
atom_symbol(atom_10_13,o).
mass_difference(atom_10_13,0).
charge(atom_10_13,0).
atom_atom_mapping_number(atom_10_13,0).
is_atom(atom_10_14).
atom_number(molecule10,atom_10_14,14).
atom_coordinate_x(atom_10_14,6.9107).
atom_coordinate_y(atom_10_14,-3.9890).
atom_coordinate_z(atom_10_14,0.0000).
atom_symbol(atom_10_14,c).
mass_difference(atom_10_14,0).
charge(atom_10_14,0).
atom_atom_mapping_number(atom_10_14,0).
is_atom(atom_10_15).
atom_number(molecule10,atom_10_15,15).
atom_coordinate_x(atom_10_15,8.0608).
atom_coordinate_y(atom_10_15,-3.3155).
atom_coordinate_z(atom_10_15,0.0000).
atom_symbol(atom_10_15,c).
mass_difference(atom_10_15,0).
charge(atom_10_15,0).
atom_atom_mapping_number(atom_10_15,0).
is_atom(atom_10_16).
atom_number(molecule10,atom_10_16,16).
atom_coordinate_x(atom_10_16,9.2108).
atom_coordinate_y(atom_10_16,-3.9890).
atom_coordinate_z(atom_10_16,0.0000).
atom_symbol(atom_10_16,c).
mass_difference(atom_10_16,0).
charge(atom_10_16,0).
atom_atom_mapping_number(atom_10_16,0).
is_atom(atom_10_17).
atom_number(molecule10,atom_10_17,17).
atom_coordinate_x(atom_10_17,10.3609).
atom_coordinate_y(atom_10_17,-3.3155).
atom_coordinate_z(atom_10_17,0.0000).
atom_symbol(atom_10_17,o).
mass_difference(atom_10_17,0).
charge(atom_10_17,0).
atom_atom_mapping_number(atom_10_17,0).
is_atom(atom_10_18).
atom_number(molecule10,atom_10_18,18).
atom_coordinate_x(atom_10_18,9.2108).
atom_coordinate_y(atom_10_18,-5.3151).
atom_coordinate_z(atom_10_18,0.0000).
atom_symbol(atom_10_18,c).
mass_difference(atom_10_18,0).
charge(atom_10_18,0).
atom_atom_mapping_number(atom_10_18,0).
is_atom(atom_10_19).
atom_number(molecule10,atom_10_19,19).
atom_coordinate_x(atom_10_19,8.0608).
atom_coordinate_y(atom_10_19,-5.9782).
atom_coordinate_z(atom_10_19,0.0000).
atom_symbol(atom_10_19,c).
mass_difference(atom_10_19,0).
charge(atom_10_19,0).
atom_atom_mapping_number(atom_10_19,0).
is_atom(atom_10_20).
atom_number(molecule10,atom_10_20,20).
atom_coordinate_x(atom_10_20,6.9107).
atom_coordinate_y(atom_10_20,-5.3151).
atom_coordinate_z(atom_10_20,0.0000).
atom_symbol(atom_10_20,c).
mass_difference(atom_10_20,0).
charge(atom_10_20,0).
atom_atom_mapping_number(atom_10_20,0).
is_atom(atom_10_21).
atom_number(molecule10,atom_10_21,21).
atom_coordinate_x(atom_10_21,10.3609).
atom_coordinate_y(atom_10_21,-5.9782).
atom_coordinate_z(atom_10_21,0.0000).
atom_symbol(atom_10_21,o).
mass_difference(atom_10_21,0).
charge(atom_10_21,0).
atom_atom_mapping_number(atom_10_21,0).
dsstox_rid(molecule10,22317).
dsstox_cid(molecule10,2317).
dsstox_generic_sid(molecule10,22317).
% const777e1a5f7234b8ab5e2b1b0e2f8e0cfc79b76cf8eccf3c3d32bcd50a --> 10_NCTRER_v4b
dsstox_fileid(molecule10,const777e1a5f7234b8ab5e2b1b0e2f8e0cfc79b76cf8eccf3c3d32bcd50a).
structure_formula(molecule10,c15h10o6).
structure_molecularweight(molecule10,286.2404).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule10,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule10,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule10,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule10,fisetin).
% const26145ba8c6798057bd285c93a782f85fde9a043d46f790a88def748b --> 528-48-3
testsubstance_casrn(molecule10,const26145ba8c6798057bd285c93a782f85fde9a043d46f790a88def748b).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule10,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const28d7fc314210ea4ddd4580baef548db3cb8a69beca652cf3b8a91fcc --> 2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one
structure_chemicalname_iupac(molecule10,const28d7fc314210ea4ddd4580baef548db3cb8a69beca652cf3b8a91fcc).
% conste5c3648854cf788f7c14c102467f02cb86b437510bccfd66b7a2752f --> C1(=C(C(=O)C2=C(O1)C=C(C=C2)O)O)C3=CC(O)=C(C=C3)O
structure_smiles(molecule10,conste5c3648854cf788f7c14c102467f02cb86b437510bccfd66b7a2752f).
% conste5c3648854cf788f7c14c102467f02cb86b437510bccfd66b7a2752f --> C1(=C(C(=O)C2=C(O1)C=C(C=C2)O)O)C3=CC(O)=C(C=C3)O
structure_parent_smiles(molecule10,conste5c3648854cf788f7c14c102467f02cb86b437510bccfd66b7a2752f).
% constc9dbb40ef36f45eea0794a8fdef00673f47448dfcecac9e247e5038f --> InChI=1/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
structure_inchi(molecule10,constc9dbb40ef36f45eea0794a8fdef00673f47448dfcecac9e247e5038f).
% const19360260d97b1e54526dc3ab8412e8f4d8bd37cb6c6ce9c03db09ef4 --> XHEFDIBZLJXQHF-UHFFFAOYAQ
structure_inchikey(molecule10,const19360260d97b1e54526dc3ab8412e8f4d8bd37cb6c6ce9c03db09ef4).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule10,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule10,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule10,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule10,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule10,0.00446).
log_er_rba(molecule10,-2.35).
mean_er_rba_chemclass(molecule10,0.019).
f1_ring(molecule10,1).
f2_aromaticring(molecule10,1).
f3_phenolicring(molecule10,1).
f4_heteroatom(molecule10,0).
f5_phenol3nphenyl(molecule10,1).
f6_otherkeyfeatures(molecule10,0).
logp(molecule10,1.18).
number_of_atoms(molecule11,17).
number_of_bonds(molecule11,19).
number_of_atom_lists(molecule11,0).
has_binding_with(atom_11_1,atom_11_2).
first_bound_atom(bond219,atom_11_1).
second_bound_atom(bond219,atom_11_2).
single_bond(bond219).
non_stereo_bond(bond219).
either_ring_or_chain_topology(bond219).
unmarked(bond219).
has_binding_with(atom_11_1,atom_11_10).
first_bound_atom(bond220,atom_11_1).
second_bound_atom(bond220,atom_11_10).
single_bond(bond220).
non_stereo_bond(bond220).
either_ring_or_chain_topology(bond220).
unmarked(bond220).
has_binding_with(atom_11_2,atom_11_3).
first_bound_atom(bond221,atom_11_2).
second_bound_atom(bond221,atom_11_3).
double_bond(bond221).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond221).
either_ring_or_chain_topology(bond221).
unmarked(bond221).
has_binding_with(atom_11_2,atom_11_7).
first_bound_atom(bond222,atom_11_2).
second_bound_atom(bond222,atom_11_7).
single_bond(bond222).
non_stereo_bond(bond222).
either_ring_or_chain_topology(bond222).
unmarked(bond222).
has_binding_with(atom_11_3,atom_11_4).
first_bound_atom(bond223,atom_11_3).
second_bound_atom(bond223,atom_11_4).
single_bond(bond223).
non_stereo_bond(bond223).
either_ring_or_chain_topology(bond223).
unmarked(bond223).
has_binding_with(atom_11_3,atom_11_8).
first_bound_atom(bond224,atom_11_3).
second_bound_atom(bond224,atom_11_8).
single_bond(bond224).
non_stereo_bond(bond224).
either_ring_or_chain_topology(bond224).
unmarked(bond224).
has_binding_with(atom_11_4,atom_11_5).
first_bound_atom(bond225,atom_11_4).
second_bound_atom(bond225,atom_11_5).
double_bond(bond225).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond225).
either_ring_or_chain_topology(bond225).
unmarked(bond225).
has_binding_with(atom_11_5,atom_11_6).
first_bound_atom(bond226,atom_11_5).
second_bound_atom(bond226,atom_11_6).
single_bond(bond226).
non_stereo_bond(bond226).
either_ring_or_chain_topology(bond226).
unmarked(bond226).
has_binding_with(atom_11_6,atom_11_7).
first_bound_atom(bond227,atom_11_6).
second_bound_atom(bond227,atom_11_7).
double_bond(bond227).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond227).
either_ring_or_chain_topology(bond227).
unmarked(bond227).
has_binding_with(atom_11_8,atom_11_9).
first_bound_atom(bond228,atom_11_8).
second_bound_atom(bond228,atom_11_9).
single_bond(bond228).
non_stereo_bond(bond228).
either_ring_or_chain_topology(bond228).
unmarked(bond228).
has_binding_with(atom_11_8,atom_11_17).
first_bound_atom(bond229,atom_11_8).
second_bound_atom(bond229,atom_11_17).
double_bond(bond229).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond229).
either_ring_or_chain_topology(bond229).
unmarked(bond229).
has_binding_with(atom_11_9,atom_11_10).
first_bound_atom(bond230,atom_11_9).
second_bound_atom(bond230,atom_11_10).
single_bond(bond230).
non_stereo_bond(bond230).
either_ring_or_chain_topology(bond230).
unmarked(bond230).
has_binding_with(atom_11_10,atom_11_11).
first_bound_atom(bond231,atom_11_10).
second_bound_atom(bond231,atom_11_11).
single_bond(bond231).
non_stereo_bond(bond231).
either_ring_or_chain_topology(bond231).
unmarked(bond231).
has_binding_with(atom_11_11,atom_11_12).
first_bound_atom(bond232,atom_11_11).
second_bound_atom(bond232,atom_11_12).
single_bond(bond232).
non_stereo_bond(bond232).
either_ring_or_chain_topology(bond232).
unmarked(bond232).
has_binding_with(atom_11_11,atom_11_16).
first_bound_atom(bond233,atom_11_11).
second_bound_atom(bond233,atom_11_16).
double_bond(bond233).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond233).
either_ring_or_chain_topology(bond233).
unmarked(bond233).
has_binding_with(atom_11_12,atom_11_13).
first_bound_atom(bond234,atom_11_12).
second_bound_atom(bond234,atom_11_13).
double_bond(bond234).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond234).
either_ring_or_chain_topology(bond234).
unmarked(bond234).
has_binding_with(atom_11_13,atom_11_14).
first_bound_atom(bond235,atom_11_13).
second_bound_atom(bond235,atom_11_14).
single_bond(bond235).
non_stereo_bond(bond235).
either_ring_or_chain_topology(bond235).
unmarked(bond235).
has_binding_with(atom_11_14,atom_11_15).
first_bound_atom(bond236,atom_11_14).
second_bound_atom(bond236,atom_11_15).
double_bond(bond236).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond236).
either_ring_or_chain_topology(bond236).
unmarked(bond236).
has_binding_with(atom_11_15,atom_11_16).
first_bound_atom(bond237,atom_11_15).
second_bound_atom(bond237,atom_11_16).
single_bond(bond237).
non_stereo_bond(bond237).
either_ring_or_chain_topology(bond237).
unmarked(bond237).
is_atom(atom_11_1).
atom_number(molecule11,atom_11_1,1).
atom_coordinate_x(atom_11_1,4.6485).
atom_coordinate_y(atom_11_1,-3.4561).
atom_coordinate_z(atom_11_1,0.0000).
atom_symbol(atom_11_1,o).
mass_difference(atom_11_1,0).
charge(atom_11_1,0).
atom_atom_mapping_number(atom_11_1,0).
is_atom(atom_11_2).
atom_number(molecule11,atom_11_2,2).
atom_coordinate_x(atom_11_2,5.9791).
atom_coordinate_y(atom_11_2,-3.4561).
atom_coordinate_z(atom_11_2,0.0000).
atom_symbol(atom_11_2,c).
mass_difference(atom_11_2,0).
charge(atom_11_2,0).
atom_atom_mapping_number(atom_11_2,0).
is_atom(atom_11_3).
atom_number(molecule11,atom_11_3,3).
atom_coordinate_x(atom_11_3,6.6444).
atom_coordinate_y(atom_11_3,-2.3070).
atom_coordinate_z(atom_11_3,0.0000).
atom_symbol(atom_11_3,c).
mass_difference(atom_11_3,0).
charge(atom_11_3,0).
atom_atom_mapping_number(atom_11_3,0).
is_atom(atom_11_4).
atom_number(molecule11,atom_11_4,4).
atom_coordinate_x(atom_11_4,7.9750).
atom_coordinate_y(atom_11_4,-2.3070).
atom_coordinate_z(atom_11_4,0.0000).
atom_symbol(atom_11_4,c).
mass_difference(atom_11_4,0).
charge(atom_11_4,0).
atom_atom_mapping_number(atom_11_4,0).
is_atom(atom_11_5).
atom_number(molecule11,atom_11_5,5).
atom_coordinate_x(atom_11_5,8.6404).
atom_coordinate_y(atom_11_5,-3.4561).
atom_coordinate_z(atom_11_5,0.0000).
atom_symbol(atom_11_5,c).
mass_difference(atom_11_5,0).
charge(atom_11_5,0).
atom_atom_mapping_number(atom_11_5,0).
is_atom(atom_11_6).
atom_number(molecule11,atom_11_6,6).
atom_coordinate_x(atom_11_6,7.9750).
atom_coordinate_y(atom_11_6,-4.6053).
atom_coordinate_z(atom_11_6,0.0000).
atom_symbol(atom_11_6,c).
mass_difference(atom_11_6,0).
charge(atom_11_6,0).
atom_atom_mapping_number(atom_11_6,0).
is_atom(atom_11_7).
atom_number(molecule11,atom_11_7,7).
atom_coordinate_x(atom_11_7,6.6444).
atom_coordinate_y(atom_11_7,-4.6053).
atom_coordinate_z(atom_11_7,0.0000).
atom_symbol(atom_11_7,c).
mass_difference(atom_11_7,0).
charge(atom_11_7,0).
atom_atom_mapping_number(atom_11_7,0).
is_atom(atom_11_8).
atom_number(molecule11,atom_11_8,8).
atom_coordinate_x(atom_11_8,5.9791).
atom_coordinate_y(atom_11_8,-1.1492).
atom_coordinate_z(atom_11_8,0.0000).
atom_symbol(atom_11_8,c).
mass_difference(atom_11_8,0).
charge(atom_11_8,0).
atom_atom_mapping_number(atom_11_8,0).
is_atom(atom_11_9).
atom_number(molecule11,atom_11_9,9).
atom_coordinate_x(atom_11_9,4.6485).
atom_coordinate_y(atom_11_9,-1.1492).
atom_coordinate_z(atom_11_9,0.0000).
atom_symbol(atom_11_9,c).
mass_difference(atom_11_9,0).
charge(atom_11_9,0).
atom_atom_mapping_number(atom_11_9,0).
is_atom(atom_11_10).
atom_number(molecule11,atom_11_10,10).
atom_coordinate_x(atom_11_10,3.9918).
atom_coordinate_y(atom_11_10,-2.3070).
atom_coordinate_z(atom_11_10,0.0000).
atom_symbol(atom_11_10,c).
mass_difference(atom_11_10,0).
charge(atom_11_10,0).
atom_atom_mapping_number(atom_11_10,0).
is_atom(atom_11_11).
atom_number(molecule11,atom_11_11,11).
atom_coordinate_x(atom_11_11,2.6612).
atom_coordinate_y(atom_11_11,-2.3070).
atom_coordinate_z(atom_11_11,0.0000).
atom_symbol(atom_11_11,c).
mass_difference(atom_11_11,0).
charge(atom_11_11,0).
atom_atom_mapping_number(atom_11_11,0).
is_atom(atom_11_12).
atom_number(molecule11,atom_11_12,12).
atom_coordinate_x(atom_11_12,1.9959).
atom_coordinate_y(atom_11_12,-3.4561).
atom_coordinate_z(atom_11_12,0.0000).
atom_symbol(atom_11_12,c).
mass_difference(atom_11_12,0).
charge(atom_11_12,0).
atom_atom_mapping_number(atom_11_12,0).
is_atom(atom_11_13).
atom_number(molecule11,atom_11_13,13).
atom_coordinate_x(atom_11_13,0.6653).
atom_coordinate_y(atom_11_13,-3.4561).
atom_coordinate_z(atom_11_13,0.0000).
atom_symbol(atom_11_13,c).
mass_difference(atom_11_13,0).
charge(atom_11_13,0).
atom_atom_mapping_number(atom_11_13,0).
is_atom(atom_11_14).
atom_number(molecule11,atom_11_14,14).
atom_coordinate_x(atom_11_14,0.0000).
atom_coordinate_y(atom_11_14,-2.3070).
atom_coordinate_z(atom_11_14,0.0000).
atom_symbol(atom_11_14,c).
mass_difference(atom_11_14,0).
charge(atom_11_14,0).
atom_atom_mapping_number(atom_11_14,0).
is_atom(atom_11_15).
atom_number(molecule11,atom_11_15,15).
atom_coordinate_x(atom_11_15,0.6653).
atom_coordinate_y(atom_11_15,-1.1492).
atom_coordinate_z(atom_11_15,0.0000).
atom_symbol(atom_11_15,c).
mass_difference(atom_11_15,0).
charge(atom_11_15,0).
atom_atom_mapping_number(atom_11_15,0).
is_atom(atom_11_16).
atom_number(molecule11,atom_11_16,16).
atom_coordinate_x(atom_11_16,1.9959).
atom_coordinate_y(atom_11_16,-1.1492).
atom_coordinate_z(atom_11_16,0.0000).
atom_symbol(atom_11_16,c).
mass_difference(atom_11_16,0).
charge(atom_11_16,0).
atom_atom_mapping_number(atom_11_16,0).
is_atom(atom_11_17).
atom_number(molecule11,atom_11_17,17).
atom_coordinate_x(atom_11_17,6.6444).
atom_coordinate_y(atom_11_17,0.0000).
atom_coordinate_z(atom_11_17,0.0000).
atom_symbol(atom_11_17,o).
mass_difference(atom_11_17,0).
charge(atom_11_17,0).
atom_atom_mapping_number(atom_11_17,0).
dsstox_rid(molecule11,22318).
dsstox_cid(molecule11,2318).
dsstox_generic_sid(molecule11,22318).
% const8e71a746227da21114ccbdb2fc4aed6ad41494d8dfe983234f9e9888 --> 11_NCTRER_v4b
dsstox_fileid(molecule11,const8e71a746227da21114ccbdb2fc4aed6ad41494d8dfe983234f9e9888).
structure_formula(molecule11,c15h12o2).
structure_molecularweight(molecule11,224.2546).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule11,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule11,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule11,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule11,flavanone).
% const5d2152ad532b8d1ac66a1e7a6ae1b567619bc3f69914cf201f85c6aa --> 487-26-3
testsubstance_casrn(molecule11,const5d2152ad532b8d1ac66a1e7a6ae1b567619bc3f69914cf201f85c6aa).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule11,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% conste2d219ab45099a9c69679409f48aa36740cf7f05859e5784db97dacd --> 2-phenyl-2,3-dihydro-4H-chromen-4-one
structure_chemicalname_iupac(molecule11,conste2d219ab45099a9c69679409f48aa36740cf7f05859e5784db97dacd).
% const4011923c2c5e0f6ab5e41d405e8ffcb83d63ffaba1c4f478833d96ea --> O1C2=C(C=CC=C2)C(CC1C3C=CC=CC=3)=O
structure_smiles(molecule11,const4011923c2c5e0f6ab5e41d405e8ffcb83d63ffaba1c4f478833d96ea).
% const4011923c2c5e0f6ab5e41d405e8ffcb83d63ffaba1c4f478833d96ea --> O1C2=C(C=CC=C2)C(CC1C3C=CC=CC=3)=O
structure_parent_smiles(molecule11,const4011923c2c5e0f6ab5e41d405e8ffcb83d63ffaba1c4f478833d96ea).
% constbd2eff801cab1067e0cd804c1f72830a9f2135f78c753a2ecad780e1 --> InChI=1/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
structure_inchi(molecule11,constbd2eff801cab1067e0cd804c1f72830a9f2135f78c753a2ecad780e1).
% constfb774315e3671c63ea9702ccf80e89511ac537ccc8852aba333e7d0d --> ZONYXWQDUYMKFB-UHFFFAOYAD
structure_inchikey(molecule11,constfb774315e3671c63ea9702ccf80e89511ac537ccc8852aba333e7d0d).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule11,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule11,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule11,rat).
% const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c --> Phytoestrogens Flavanones
chemclass_erb(molecule11,const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c).
er_rba(molecule11,0).
log_er_rba(molecule11,-10000).
mean_er_rba_chemclass(molecule11,0.019).
f1_ring(molecule11,1).
f2_aromaticring(molecule11,1).
f3_phenolicring(molecule11,0).
f4_heteroatom(molecule11,0).
f5_phenol3nphenyl(molecule11,0).
f6_otherkeyfeatures(molecule11,0).
logp(molecule11,3.28).
number_of_atoms(molecule12,22).
number_of_bonds(molecule12,24).
number_of_atom_lists(molecule12,0).
has_binding_with(atom_12_1,atom_12_2).
first_bound_atom(bond238,atom_12_1).
second_bound_atom(bond238,atom_12_2).
single_bond(bond238).
non_stereo_bond(bond238).
either_ring_or_chain_topology(bond238).
unmarked(bond238).
has_binding_with(atom_12_1,atom_12_3).
first_bound_atom(bond239,atom_12_1).
second_bound_atom(bond239,atom_12_3).
double_bond(bond239).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond239).
either_ring_or_chain_topology(bond239).
unmarked(bond239).
has_binding_with(atom_12_1,atom_12_5).
first_bound_atom(bond240,atom_12_1).
second_bound_atom(bond240,atom_12_5).
single_bond(bond240).
non_stereo_bond(bond240).
either_ring_or_chain_topology(bond240).
unmarked(bond240).
has_binding_with(atom_12_2,atom_12_7).
first_bound_atom(bond241,atom_12_2).
second_bound_atom(bond241,atom_12_7).
single_bond(bond241).
non_stereo_bond(bond241).
either_ring_or_chain_topology(bond241).
unmarked(bond241).
has_binding_with(atom_12_2,atom_12_14).
first_bound_atom(bond242,atom_12_2).
second_bound_atom(bond242,atom_12_14).
double_bond(bond242).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond242).
either_ring_or_chain_topology(bond242).
unmarked(bond242).
has_binding_with(atom_12_3,atom_12_4).
first_bound_atom(bond243,atom_12_3).
second_bound_atom(bond243,atom_12_4).
single_bond(bond243).
non_stereo_bond(bond243).
either_ring_or_chain_topology(bond243).
unmarked(bond243).
has_binding_with(atom_12_3,atom_12_8).
first_bound_atom(bond244,atom_12_3).
second_bound_atom(bond244,atom_12_8).
single_bond(bond244).
non_stereo_bond(bond244).
either_ring_or_chain_topology(bond244).
unmarked(bond244).
has_binding_with(atom_12_4,atom_12_6).
first_bound_atom(bond245,atom_12_4).
second_bound_atom(bond245,atom_12_6).
single_bond(bond245).
non_stereo_bond(bond245).
either_ring_or_chain_topology(bond245).
unmarked(bond245).
has_binding_with(atom_12_5,atom_12_10).
first_bound_atom(bond246,atom_12_5).
second_bound_atom(bond246,atom_12_10).
double_bond(bond246).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond246).
either_ring_or_chain_topology(bond246).
unmarked(bond246).
has_binding_with(atom_12_5,atom_12_18).
first_bound_atom(bond247,atom_12_5).
second_bound_atom(bond247,atom_12_18).
single_bond(bond247).
non_stereo_bond(bond247).
either_ring_or_chain_topology(bond247).
unmarked(bond247).
has_binding_with(atom_12_6,atom_12_9).
first_bound_atom(bond248,atom_12_6).
second_bound_atom(bond248,atom_12_9).
single_bond(bond248).
single_bond_down_stereochemistry(bond248).
either_ring_or_chain_topology(bond248).
unmarked(bond248).
has_binding_with(atom_12_6,atom_12_7).
first_bound_atom(bond249,atom_12_6).
second_bound_atom(bond249,atom_12_7).
single_bond(bond249).
non_stereo_bond(bond249).
either_ring_or_chain_topology(bond249).
unmarked(bond249).
has_binding_with(atom_12_8,atom_12_13).
first_bound_atom(bond250,atom_12_8).
second_bound_atom(bond250,atom_12_13).
double_bond(bond250).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond250).
either_ring_or_chain_topology(bond250).
unmarked(bond250).
has_binding_with(atom_12_9,atom_12_11).
first_bound_atom(bond251,atom_12_9).
second_bound_atom(bond251,atom_12_11).
double_bond(bond251).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond251).
either_ring_or_chain_topology(bond251).
unmarked(bond251).
has_binding_with(atom_12_9,atom_12_16).
first_bound_atom(bond252,atom_12_9).
second_bound_atom(bond252,atom_12_16).
single_bond(bond252).
non_stereo_bond(bond252).
either_ring_or_chain_topology(bond252).
unmarked(bond252).
has_binding_with(atom_12_10,atom_12_13).
first_bound_atom(bond253,atom_12_10).
second_bound_atom(bond253,atom_12_13).
single_bond(bond253).
non_stereo_bond(bond253).
either_ring_or_chain_topology(bond253).
unmarked(bond253).
has_binding_with(atom_12_11,atom_12_12).
first_bound_atom(bond254,atom_12_11).
second_bound_atom(bond254,atom_12_12).
single_bond(bond254).
non_stereo_bond(bond254).
either_ring_or_chain_topology(bond254).
unmarked(bond254).
has_binding_with(atom_12_12,atom_12_19).
first_bound_atom(bond255,atom_12_12).
second_bound_atom(bond255,atom_12_19).
single_bond(bond255).
non_stereo_bond(bond255).
either_ring_or_chain_topology(bond255).
unmarked(bond255).
has_binding_with(atom_12_12,atom_12_15).
first_bound_atom(bond256,atom_12_12).
second_bound_atom(bond256,atom_12_15).
double_bond(bond256).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond256).
either_ring_or_chain_topology(bond256).
unmarked(bond256).
has_binding_with(atom_12_13,atom_12_20).
first_bound_atom(bond257,atom_12_13).
second_bound_atom(bond257,atom_12_20).
single_bond(bond257).
non_stereo_bond(bond257).
either_ring_or_chain_topology(bond257).
unmarked(bond257).
has_binding_with(atom_12_15,atom_12_17).
first_bound_atom(bond258,atom_12_15).
second_bound_atom(bond258,atom_12_17).
single_bond(bond258).
non_stereo_bond(bond258).
either_ring_or_chain_topology(bond258).
unmarked(bond258).
has_binding_with(atom_12_15,atom_12_21).
first_bound_atom(bond259,atom_12_15).
second_bound_atom(bond259,atom_12_21).
single_bond(bond259).
non_stereo_bond(bond259).
either_ring_or_chain_topology(bond259).
unmarked(bond259).
has_binding_with(atom_12_16,atom_12_17).
first_bound_atom(bond260,atom_12_16).
second_bound_atom(bond260,atom_12_17).
double_bond(bond260).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond260).
either_ring_or_chain_topology(bond260).
unmarked(bond260).
has_binding_with(atom_12_21,atom_12_22).
first_bound_atom(bond261,atom_12_21).
second_bound_atom(bond261,atom_12_22).
single_bond(bond261).
non_stereo_bond(bond261).
either_ring_or_chain_topology(bond261).
unmarked(bond261).
is_atom(atom_12_1).
atom_number(molecule12,atom_12_1,1).
atom_coordinate_x(atom_12_1,3.4478).
atom_coordinate_y(atom_12_1,-5.3321).
atom_coordinate_z(atom_12_1,0.0000).
atom_symbol(atom_12_1,c).
mass_difference(atom_12_1,0).
charge(atom_12_1,0).
atom_atom_mapping_number(atom_12_1,0).
is_atom(atom_12_2).
atom_number(molecule12,atom_12_2,2).
atom_coordinate_x(atom_12_2,4.5867).
atom_coordinate_y(atom_12_2,-5.9948).
atom_coordinate_z(atom_12_2,0.0000).
atom_symbol(atom_12_2,c).
mass_difference(atom_12_2,0).
charge(atom_12_2,0).
atom_atom_mapping_number(atom_12_2,0).
is_atom(atom_12_3).
atom_number(molecule12,atom_12_3,3).
atom_coordinate_x(atom_12_3,3.4478).
atom_coordinate_y(atom_12_3,-4.0069).
atom_coordinate_z(atom_12_3,0.0000).
atom_symbol(atom_12_3,c).
mass_difference(atom_12_3,0).
charge(atom_12_3,0).
atom_atom_mapping_number(atom_12_3,0).
is_atom(atom_12_4).
atom_number(molecule12,atom_12_4,4).
atom_coordinate_x(atom_12_4,4.5867).
atom_coordinate_y(atom_12_4,-3.3339).
atom_coordinate_z(atom_12_4,0.0000).
atom_symbol(atom_12_4,o).
mass_difference(atom_12_4,0).
charge(atom_12_4,0).
atom_atom_mapping_number(atom_12_4,0).
is_atom(atom_12_5).
atom_number(molecule12,atom_12_5,5).
atom_coordinate_x(atom_12_5,2.3089).
atom_coordinate_y(atom_12_5,-5.9948).
atom_coordinate_z(atom_12_5,0.0000).
atom_symbol(atom_12_5,c).
mass_difference(atom_12_5,0).
charge(atom_12_5,0).
atom_atom_mapping_number(atom_12_5,0).
is_atom(atom_12_6).
atom_number(molecule12,atom_12_6,6).
atom_coordinate_x(atom_12_6,5.7463).
atom_coordinate_y(atom_12_6,-4.0069).
atom_coordinate_z(atom_12_6,0.0000).
atom_symbol(atom_12_6,c).
mass_difference(atom_12_6,0).
charge(atom_12_6,0).
atom_atom_mapping_number(atom_12_6,0).
is_atom(atom_12_7).
atom_number(molecule12,atom_12_7,7).
atom_coordinate_x(atom_12_7,5.7463).
atom_coordinate_y(atom_12_7,-5.3321).
atom_coordinate_z(atom_12_7,0.0000).
atom_symbol(atom_12_7,c).
mass_difference(atom_12_7,0).
charge(atom_12_7,0).
atom_atom_mapping_number(atom_12_7,0).
is_atom(atom_12_8).
atom_number(molecule12,atom_12_8,8).
atom_coordinate_x(atom_12_8,2.3089).
atom_coordinate_y(atom_12_8,-3.3339).
atom_coordinate_z(atom_12_8,0.0000).
atom_symbol(atom_12_8,c).
mass_difference(atom_12_8,0).
charge(atom_12_8,0).
atom_atom_mapping_number(atom_12_8,0).
is_atom(atom_12_9).
atom_number(molecule12,atom_12_9,9).
atom_coordinate_x(atom_12_9,6.8955).
atom_coordinate_y(atom_12_9,-3.3339).
atom_coordinate_z(atom_12_9,0.0000).
atom_symbol(atom_12_9,c).
mass_difference(atom_12_9,0).
charge(atom_12_9,0).
atom_atom_mapping_number(atom_12_9,0).
is_atom(atom_12_10).
atom_number(molecule12,atom_12_10,10).
atom_coordinate_x(atom_12_10,1.1596).
atom_coordinate_y(atom_12_10,-5.3321).
atom_coordinate_z(atom_12_10,0.0000).
atom_symbol(atom_12_10,c).
mass_difference(atom_12_10,0).
charge(atom_12_10,0).
atom_atom_mapping_number(atom_12_10,0).
is_atom(atom_12_11).
atom_number(molecule12,atom_12_11,11).
atom_coordinate_x(atom_12_11,6.8955).
atom_coordinate_y(atom_12_11,-2.0086).
atom_coordinate_z(atom_12_11,0.0000).
atom_symbol(atom_12_11,c).
mass_difference(atom_12_11,0).
charge(atom_12_11,0).
atom_atom_mapping_number(atom_12_11,0).
is_atom(atom_12_12).
atom_number(molecule12,atom_12_12,12).
atom_coordinate_x(atom_12_12,8.0344).
atom_coordinate_y(atom_12_12,-1.3460).
atom_coordinate_z(atom_12_12,0.0000).
atom_symbol(atom_12_12,c).
mass_difference(atom_12_12,0).
charge(atom_12_12,0).
atom_atom_mapping_number(atom_12_12,0).
is_atom(atom_12_13).
atom_number(molecule12,atom_12_13,13).
atom_coordinate_x(atom_12_13,1.1596).
atom_coordinate_y(atom_12_13,-4.0069).
atom_coordinate_z(atom_12_13,0.0000).
atom_symbol(atom_12_13,c).
mass_difference(atom_12_13,0).
charge(atom_12_13,0).
atom_atom_mapping_number(atom_12_13,0).
is_atom(atom_12_14).
atom_number(molecule12,atom_12_14,14).
atom_coordinate_x(atom_12_14,4.5867).
atom_coordinate_y(atom_12_14,-7.3304).
atom_coordinate_z(atom_12_14,0.0000).
atom_symbol(atom_12_14,o).
mass_difference(atom_12_14,0).
charge(atom_12_14,0).
atom_atom_mapping_number(atom_12_14,0).
is_atom(atom_12_15).
atom_number(molecule12,atom_12_15,15).
atom_coordinate_x(atom_12_15,9.1941).
atom_coordinate_y(atom_12_15,-2.0086).
atom_coordinate_z(atom_12_15,0.0000).
atom_symbol(atom_12_15,c).
mass_difference(atom_12_15,0).
charge(atom_12_15,0).
atom_atom_mapping_number(atom_12_15,0).
is_atom(atom_12_16).
atom_number(molecule12,atom_12_16,16).
atom_coordinate_x(atom_12_16,8.0344).
atom_coordinate_y(atom_12_16,-4.0069).
atom_coordinate_z(atom_12_16,0.0000).
atom_symbol(atom_12_16,c).
mass_difference(atom_12_16,0).
charge(atom_12_16,0).
atom_atom_mapping_number(atom_12_16,0).
is_atom(atom_12_17).
atom_number(molecule12,atom_12_17,17).
atom_coordinate_x(atom_12_17,9.1941).
atom_coordinate_y(atom_12_17,-3.3339).
atom_coordinate_z(atom_12_17,0.0000).
atom_symbol(atom_12_17,c).
mass_difference(atom_12_17,0).
charge(atom_12_17,0).
atom_atom_mapping_number(atom_12_17,0).
is_atom(atom_12_18).
atom_number(molecule12,atom_12_18,18).
atom_coordinate_x(atom_12_18,2.3089).
atom_coordinate_y(atom_12_18,-7.3304).
atom_coordinate_z(atom_12_18,0.0000).
atom_symbol(atom_12_18,o).
mass_difference(atom_12_18,0).
charge(atom_12_18,0).
atom_atom_mapping_number(atom_12_18,0).
is_atom(atom_12_19).
atom_number(molecule12,atom_12_19,19).
atom_coordinate_x(atom_12_19,8.0344).
atom_coordinate_y(atom_12_19,-0.0104).
atom_coordinate_z(atom_12_19,0.0000).
atom_symbol(atom_12_19,o).
mass_difference(atom_12_19,0).
charge(atom_12_19,0).
atom_atom_mapping_number(atom_12_19,0).
is_atom(atom_12_20).
atom_number(molecule12,atom_12_20,20).
atom_coordinate_x(atom_12_20,0.0000).
atom_coordinate_y(atom_12_20,-3.3235).
atom_coordinate_z(atom_12_20,0.0000).
atom_symbol(atom_12_20,o).
mass_difference(atom_12_20,0).
charge(atom_12_20,0).
atom_atom_mapping_number(atom_12_20,0).
is_atom(atom_12_21).
atom_number(molecule12,atom_12_21,21).
atom_coordinate_x(atom_12_21,10.3537).
atom_coordinate_y(atom_12_21,-1.3356).
atom_coordinate_z(atom_12_21,0.0000).
atom_symbol(atom_12_21,o).
mass_difference(atom_12_21,0).
charge(atom_12_21,0).
atom_atom_mapping_number(atom_12_21,0).
is_atom(atom_12_22).
atom_number(molecule12,atom_12_22,22).
atom_coordinate_x(atom_12_22,10.3537).
atom_coordinate_y(atom_12_22,0.0000).
atom_coordinate_z(atom_12_22,0.0000).
atom_symbol(atom_12_22,c).
mass_difference(atom_12_22,0).
charge(atom_12_22,0).
atom_atom_mapping_number(atom_12_22,0).
dsstox_rid(molecule12,22319).
dsstox_cid(molecule12,2319).
dsstox_generic_sid(molecule12,22319).
% consta39cb739cd4477768f4f5e2d359ca158e56b4ea49fb657fb5530ee1a --> 12_NCTRER_v4b
dsstox_fileid(molecule12,consta39cb739cd4477768f4f5e2d359ca158e56b4ea49fb657fb5530ee1a).
structure_formula(molecule12,c16h14o6).
structure_molecularweight(molecule12,302.283).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule12,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule12,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule12,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule12,hesperetin).
% constef731b1c41147b46851e496b4a80cc2dbfa8da8cb790d9ad2983601c --> 520-33-2
testsubstance_casrn(molecule12,constef731b1c41147b46851e496b4a80cc2dbfa8da8cb790d9ad2983601c).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule12,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule12,stereochem).
% constf65d2d362fb759ca5a12718dcfbc6a846ae2a99f1b8f8966d6612ae1 --> (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one
structure_chemicalname_iupac(molecule12,constf65d2d362fb759ca5a12718dcfbc6a846ae2a99f1b8f8966d6612ae1).
% constf23805d80305fde53aeff761b64f9ad269a1ca2905d6f863aad50011 --> O[C@H]1CC3=C(C=C(O)C=C3O)O[C@@H]1[C@@]2=CC(O)=C(O)C=C2
structure_smiles(molecule12,constf23805d80305fde53aeff761b64f9ad269a1ca2905d6f863aad50011).
% constf23805d80305fde53aeff761b64f9ad269a1ca2905d6f863aad50011 --> O[C@H]1CC3=C(C=C(O)C=C3O)O[C@@H]1[C@@]2=CC(O)=C(O)C=C2
structure_parent_smiles(molecule12,constf23805d80305fde53aeff761b64f9ad269a1ca2905d6f863aad50011).
% constd1d1757110af1859ca11f328e5549be1b9a3192d36653d3e43f93fd7 --> InChI=1/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
structure_inchi(molecule12,constd1d1757110af1859ca11f328e5549be1b9a3192d36653d3e43f93fd7).
% const61cfd3f921ffed2f4db7f7a1108297495a8272290fbac8ec0ff3bb93 --> AIONOLUJZLIMTK-AWEZNQCLBH
structure_inchikey(molecule12,const61cfd3f921ffed2f4db7f7a1108297495a8272290fbac8ec0ff3bb93).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule12,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule12,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule12,rat).
% const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c --> Phytoestrogens Flavanones
chemclass_erb(molecule12,const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c).
er_rba(molecule12,0).
log_er_rba(molecule12,-10000).
mean_er_rba_chemclass(molecule12,0.019).
f1_ring(molecule12,1).
f2_aromaticring(molecule12,1).
f3_phenolicring(molecule12,1).
f4_heteroatom(molecule12,0).
f5_phenol3nphenyl(molecule12,1).
f6_otherkeyfeatures(molecule12,0).
logp(molecule12,2.44).
% constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b --> structure modified v4b
note_nctrer(molecule12,constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b).
number_of_atoms(molecule13,20).
number_of_bonds(molecule13,22).
number_of_atom_lists(molecule13,0).
has_binding_with(atom_13_1,atom_13_2).
first_bound_atom(bond262,atom_13_1).
second_bound_atom(bond262,atom_13_2).
double_bond(bond262).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond262).
either_ring_or_chain_topology(bond262).
unmarked(bond262).
has_binding_with(atom_13_1,atom_13_9).
first_bound_atom(bond263,atom_13_1).
second_bound_atom(bond263,atom_13_9).
single_bond(bond263).
non_stereo_bond(bond263).
either_ring_or_chain_topology(bond263).
unmarked(bond263).
has_binding_with(atom_13_1,atom_13_15).
first_bound_atom(bond264,atom_13_1).
second_bound_atom(bond264,atom_13_15).
single_bond(bond264).
non_stereo_bond(bond264).
either_ring_or_chain_topology(bond264).
unmarked(bond264).
has_binding_with(atom_13_2,atom_13_3).
first_bound_atom(bond265,atom_13_2).
second_bound_atom(bond265,atom_13_3).
single_bond(bond265).
non_stereo_bond(bond265).
either_ring_or_chain_topology(bond265).
unmarked(bond265).
has_binding_with(atom_13_3,atom_13_4).
first_bound_atom(bond266,atom_13_3).
second_bound_atom(bond266,atom_13_4).
double_bond(bond266).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond266).
either_ring_or_chain_topology(bond266).
unmarked(bond266).
has_binding_with(atom_13_3,atom_13_8).
first_bound_atom(bond267,atom_13_3).
second_bound_atom(bond267,atom_13_8).
single_bond(bond267).
non_stereo_bond(bond267).
either_ring_or_chain_topology(bond267).
unmarked(bond267).
has_binding_with(atom_13_4,atom_13_5).
first_bound_atom(bond268,atom_13_4).
second_bound_atom(bond268,atom_13_5).
single_bond(bond268).
non_stereo_bond(bond268).
either_ring_or_chain_topology(bond268).
unmarked(bond268).
has_binding_with(atom_13_5,atom_13_6).
first_bound_atom(bond269,atom_13_5).
second_bound_atom(bond269,atom_13_6).
double_bond(bond269).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond269).
either_ring_or_chain_topology(bond269).
unmarked(bond269).
has_binding_with(atom_13_6,atom_13_7).
first_bound_atom(bond270,atom_13_6).
second_bound_atom(bond270,atom_13_7).
single_bond(bond270).
non_stereo_bond(bond270).
either_ring_or_chain_topology(bond270).
unmarked(bond270).
has_binding_with(atom_13_7,atom_13_8).
first_bound_atom(bond271,atom_13_7).
second_bound_atom(bond271,atom_13_8).
double_bond(bond271).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond271).
either_ring_or_chain_topology(bond271).
unmarked(bond271).
has_binding_with(atom_13_9,atom_13_10).
first_bound_atom(bond272,atom_13_9).
second_bound_atom(bond272,atom_13_10).
double_bond(bond272).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond272).
either_ring_or_chain_topology(bond272).
unmarked(bond272).
has_binding_with(atom_13_9,atom_13_14).
first_bound_atom(bond273,atom_13_9).
second_bound_atom(bond273,atom_13_14).
single_bond(bond273).
non_stereo_bond(bond273).
either_ring_or_chain_topology(bond273).
unmarked(bond273).
has_binding_with(atom_13_10,atom_13_11).
first_bound_atom(bond274,atom_13_10).
second_bound_atom(bond274,atom_13_11).
single_bond(bond274).
non_stereo_bond(bond274).
either_ring_or_chain_topology(bond274).
unmarked(bond274).
has_binding_with(atom_13_11,atom_13_12).
first_bound_atom(bond275,atom_13_11).
second_bound_atom(bond275,atom_13_12).
double_bond(bond275).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond275).
either_ring_or_chain_topology(bond275).
unmarked(bond275).
has_binding_with(atom_13_12,atom_13_13).
first_bound_atom(bond276,atom_13_12).
second_bound_atom(bond276,atom_13_13).
single_bond(bond276).
non_stereo_bond(bond276).
either_ring_or_chain_topology(bond276).
unmarked(bond276).
has_binding_with(atom_13_13,atom_13_14).
first_bound_atom(bond277,atom_13_13).
second_bound_atom(bond277,atom_13_14).
double_bond(bond277).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond277).
either_ring_or_chain_topology(bond277).
unmarked(bond277).
has_binding_with(atom_13_15,atom_13_16).
first_bound_atom(bond278,atom_13_15).
second_bound_atom(bond278,atom_13_16).
double_bond(bond278).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond278).
either_ring_or_chain_topology(bond278).
unmarked(bond278).
has_binding_with(atom_13_15,atom_13_20).
first_bound_atom(bond279,atom_13_15).
second_bound_atom(bond279,atom_13_20).
single_bond(bond279).
non_stereo_bond(bond279).
either_ring_or_chain_topology(bond279).
unmarked(bond279).
has_binding_with(atom_13_16,atom_13_17).
first_bound_atom(bond280,atom_13_16).
second_bound_atom(bond280,atom_13_17).
single_bond(bond280).
non_stereo_bond(bond280).
either_ring_or_chain_topology(bond280).
unmarked(bond280).
has_binding_with(atom_13_17,atom_13_18).
first_bound_atom(bond281,atom_13_17).
second_bound_atom(bond281,atom_13_18).
double_bond(bond281).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond281).
either_ring_or_chain_topology(bond281).
unmarked(bond281).
has_binding_with(atom_13_18,atom_13_19).
first_bound_atom(bond282,atom_13_18).
second_bound_atom(bond282,atom_13_19).
single_bond(bond282).
non_stereo_bond(bond282).
either_ring_or_chain_topology(bond282).
unmarked(bond282).
has_binding_with(atom_13_19,atom_13_20).
first_bound_atom(bond283,atom_13_19).
second_bound_atom(bond283,atom_13_20).
double_bond(bond283).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond283).
either_ring_or_chain_topology(bond283).
unmarked(bond283).
is_atom(atom_13_1).
atom_number(molecule13,atom_13_1,1).
atom_coordinate_x(atom_13_1,3.9945).
atom_coordinate_y(atom_13_1,-3.4585).
atom_coordinate_z(atom_13_1,0.0000).
atom_symbol(atom_13_1,c).
mass_difference(atom_13_1,0).
charge(atom_13_1,0).
atom_atom_mapping_number(atom_13_1,0).
is_atom(atom_13_2).
atom_number(molecule13,atom_13_2,2).
atom_coordinate_x(atom_13_2,4.6517).
atom_coordinate_y(atom_13_2,-4.6084).
atom_coordinate_z(atom_13_2,0.0000).
atom_symbol(atom_13_2,c).
mass_difference(atom_13_2,0).
charge(atom_13_2,0).
atom_atom_mapping_number(atom_13_2,0).
is_atom(atom_13_3).
atom_number(molecule13,atom_13_3,3).
atom_coordinate_x(atom_13_3,5.9832).
atom_coordinate_y(atom_13_3,-4.6084).
atom_coordinate_z(atom_13_3,0.0000).
atom_symbol(atom_13_3,c).
mass_difference(atom_13_3,0).
charge(atom_13_3,0).
atom_atom_mapping_number(atom_13_3,0).
is_atom(atom_13_4).
atom_number(molecule13,atom_13_4,4).
atom_coordinate_x(atom_13_4,6.6489).
atom_coordinate_y(atom_13_4,-3.4585).
atom_coordinate_z(atom_13_4,0.0000).
atom_symbol(atom_13_4,c).
mass_difference(atom_13_4,0).
charge(atom_13_4,0).
atom_atom_mapping_number(atom_13_4,0).
is_atom(atom_13_5).
atom_number(molecule13,atom_13_5,5).
atom_coordinate_x(atom_13_5,7.9804).
atom_coordinate_y(atom_13_5,-3.4585).
atom_coordinate_z(atom_13_5,0.0000).
atom_symbol(atom_13_5,c).
mass_difference(atom_13_5,0).
charge(atom_13_5,0).
atom_atom_mapping_number(atom_13_5,0).
is_atom(atom_13_6).
atom_number(molecule13,atom_13_6,6).
atom_coordinate_x(atom_13_6,8.6462).
atom_coordinate_y(atom_13_6,-4.6084).
atom_coordinate_z(atom_13_6,0.0000).
atom_symbol(atom_13_6,c).
mass_difference(atom_13_6,0).
charge(atom_13_6,0).
atom_atom_mapping_number(atom_13_6,0).
is_atom(atom_13_7).
atom_number(molecule13,atom_13_7,7).
atom_coordinate_x(atom_13_7,7.9804).
atom_coordinate_y(atom_13_7,-5.7584).
atom_coordinate_z(atom_13_7,0.0000).
atom_symbol(atom_13_7,c).
mass_difference(atom_13_7,0).
charge(atom_13_7,0).
atom_atom_mapping_number(atom_13_7,0).
is_atom(atom_13_8).
atom_number(molecule13,atom_13_8,8).
atom_coordinate_x(atom_13_8,6.6489).
atom_coordinate_y(atom_13_8,-5.7584).
atom_coordinate_z(atom_13_8,0.0000).
atom_symbol(atom_13_8,c).
mass_difference(atom_13_8,0).
charge(atom_13_8,0).
atom_atom_mapping_number(atom_13_8,0).
is_atom(atom_13_9).
atom_number(molecule13,atom_13_9,9).
atom_coordinate_x(atom_13_9,2.6630).
atom_coordinate_y(atom_13_9,-3.4585).
atom_coordinate_z(atom_13_9,0.0000).
atom_symbol(atom_13_9,c).
mass_difference(atom_13_9,0).
charge(atom_13_9,0).
atom_atom_mapping_number(atom_13_9,0).
is_atom(atom_13_10).
atom_number(molecule13,atom_13_10,10).
atom_coordinate_x(atom_13_10,1.9973).
atom_coordinate_y(atom_13_10,-4.6084).
atom_coordinate_z(atom_13_10,0.0000).
atom_symbol(atom_13_10,c).
mass_difference(atom_13_10,0).
charge(atom_13_10,0).
atom_atom_mapping_number(atom_13_10,0).
is_atom(atom_13_11).
atom_number(molecule13,atom_13_11,11).
atom_coordinate_x(atom_13_11,0.6658).
atom_coordinate_y(atom_13_11,-4.6084).
atom_coordinate_z(atom_13_11,0.0000).
atom_symbol(atom_13_11,c).
mass_difference(atom_13_11,0).
charge(atom_13_11,0).
atom_atom_mapping_number(atom_13_11,0).
is_atom(atom_13_12).
atom_number(molecule13,atom_13_12,12).
atom_coordinate_x(atom_13_12,0.0000).
atom_coordinate_y(atom_13_12,-3.4585).
atom_coordinate_z(atom_13_12,0.0000).
atom_symbol(atom_13_12,c).
mass_difference(atom_13_12,0).
charge(atom_13_12,0).
atom_atom_mapping_number(atom_13_12,0).
is_atom(atom_13_13).
atom_number(molecule13,atom_13_13,13).
atom_coordinate_x(atom_13_13,0.6658).
atom_coordinate_y(atom_13_13,-2.2999).
atom_coordinate_z(atom_13_13,0.0000).
atom_symbol(atom_13_13,c).
mass_difference(atom_13_13,0).
charge(atom_13_13,0).
atom_atom_mapping_number(atom_13_13,0).
is_atom(atom_13_14).
atom_number(molecule13,atom_13_14,14).
atom_coordinate_x(atom_13_14,1.9973).
atom_coordinate_y(atom_13_14,-2.2999).
atom_coordinate_z(atom_13_14,0.0000).
atom_symbol(atom_13_14,c).
mass_difference(atom_13_14,0).
charge(atom_13_14,0).
atom_atom_mapping_number(atom_13_14,0).
is_atom(atom_13_15).
atom_number(molecule13,atom_13_15,15).
atom_coordinate_x(atom_13_15,4.6517).
atom_coordinate_y(atom_13_15,-2.2999).
atom_coordinate_z(atom_13_15,0.0000).
atom_symbol(atom_13_15,c).
mass_difference(atom_13_15,0).
charge(atom_13_15,0).
atom_atom_mapping_number(atom_13_15,0).
is_atom(atom_13_16).
atom_number(molecule13,atom_13_16,16).
atom_coordinate_x(atom_13_16,3.9945).
atom_coordinate_y(atom_13_16,-1.1499).
atom_coordinate_z(atom_13_16,0.0000).
atom_symbol(atom_13_16,c).
mass_difference(atom_13_16,0).
charge(atom_13_16,0).
atom_atom_mapping_number(atom_13_16,0).
is_atom(atom_13_17).
atom_number(molecule13,atom_13_17,17).
atom_coordinate_x(atom_13_17,4.6517).
atom_coordinate_y(atom_13_17,0.0000).
atom_coordinate_z(atom_13_17,0.0000).
atom_symbol(atom_13_17,c).
mass_difference(atom_13_17,0).
charge(atom_13_17,0).
atom_atom_mapping_number(atom_13_17,0).
is_atom(atom_13_18).
atom_number(molecule13,atom_13_18,18).
atom_coordinate_x(atom_13_18,5.9832).
atom_coordinate_y(atom_13_18,0.0000).
atom_coordinate_z(atom_13_18,0.0000).
atom_symbol(atom_13_18,c).
mass_difference(atom_13_18,0).
charge(atom_13_18,0).
atom_atom_mapping_number(atom_13_18,0).
is_atom(atom_13_19).
atom_number(molecule13,atom_13_19,19).
atom_coordinate_x(atom_13_19,6.6489).
atom_coordinate_y(atom_13_19,-1.1499).
atom_coordinate_z(atom_13_19,0.0000).
atom_symbol(atom_13_19,c).
mass_difference(atom_13_19,0).
charge(atom_13_19,0).
atom_atom_mapping_number(atom_13_19,0).
is_atom(atom_13_20).
atom_number(molecule13,atom_13_20,20).
atom_coordinate_x(atom_13_20,5.9832).
atom_coordinate_y(atom_13_20,-2.2999).
atom_coordinate_z(atom_13_20,0.0000).
atom_symbol(atom_13_20,c).
mass_difference(atom_13_20,0).
charge(atom_13_20,0).
atom_atom_mapping_number(atom_13_20,0).
dsstox_rid(molecule13,22320).
dsstox_cid(molecule13,2320).
dsstox_generic_sid(molecule13,22320).
% consta5843aaed26f34c718afd31ac73fe2fd274d2a1c738822aa060ab08f --> 13_NCTRER_v4b
dsstox_fileid(molecule13,consta5843aaed26f34c718afd31ac73fe2fd274d2a1c738822aa060ab08f).
structure_formula(molecule13,c20h16).
structure_molecularweight(molecule13,256.341).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule13,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule13,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule13,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule13,triphenylethylene).
% const60cb8ebfef5367ed05d11a7674f9218223326cf559c6fad465bdfa11 --> 58-72-0
testsubstance_casrn(molecule13,const60cb8ebfef5367ed05d11a7674f9218223326cf559c6fad465bdfa11).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule13,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const6f217f4e20e4f37110bf5eccf6ae1ae59e932e04d5ca919a514d5a95 --> 1,1',1''-ethene-1,1,2-triyltribenzene
structure_chemicalname_iupac(molecule13,const6f217f4e20e4f37110bf5eccf6ae1ae59e932e04d5ca919a514d5a95).
% const99d0f7a970137d16238fc7be619b536bbf665b7138fdba514666c303 --> C(=CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
structure_smiles(molecule13,const99d0f7a970137d16238fc7be619b536bbf665b7138fdba514666c303).
% const99d0f7a970137d16238fc7be619b536bbf665b7138fdba514666c303 --> C(=CC1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
structure_parent_smiles(molecule13,const99d0f7a970137d16238fc7be619b536bbf665b7138fdba514666c303).
% const66bfa6a9dc901e490cfab9f62bb5fecc100649923ce19796c53c528c --> InChI=1/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H
structure_inchi(molecule13,const66bfa6a9dc901e490cfab9f62bb5fecc100649923ce19796c53c528c).
% const13cac48346734f71726bb6f1ba3d8a498fece8f2f1f03c6d82e9b894 --> MKYQPGPNVYRMHI-UHFFFAOYAN
structure_inchikey(molecule13,const13cac48346734f71726bb6f1ba3d8a498fece8f2f1f03c6d82e9b894).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule13,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule13,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule13,rat).
% const81cf773834dd97b90144ff17d4682aea9d6326016d8230c5fedcd63e --> DES Triphenylethylenes
chemclass_erb(molecule13,const81cf773834dd97b90144ff17d4682aea9d6326016d8230c5fedcd63e).
er_rba(molecule13,0.00165).
log_er_rba(molecule13,-2.78).
mean_er_rba_chemclass(molecule13,2.14).
f1_ring(molecule13,1).
f2_aromaticring(molecule13,1).
f3_phenolicring(molecule13,0).
f4_heteroatom(molecule13,0).
f5_phenol3nphenyl(molecule13,0).
f6_otherkeyfeatures(molecule13,1).
logp(molecule13,5.49).
% const862fd455bc8a6def840b25a40f326cd34ce473abcbf46049448da46a --> no phenolic ring
note_nctrer(molecule13,const862fd455bc8a6def840b25a40f326cd34ce473abcbf46049448da46a).
number_of_atoms(molecule14,19).
number_of_bonds(molecule14,20).
number_of_atom_lists(molecule14,0).
has_binding_with(atom_14_1,atom_14_2).
first_bound_atom(bond284,atom_14_1).
second_bound_atom(bond284,atom_14_2).
single_bond(bond284).
non_stereo_bond(bond284).
either_ring_or_chain_topology(bond284).
unmarked(bond284).
has_binding_with(atom_14_1,atom_14_11).
first_bound_atom(bond285,atom_14_1).
second_bound_atom(bond285,atom_14_11).
single_bond(bond285).
non_stereo_bond(bond285).
either_ring_or_chain_topology(bond285).
unmarked(bond285).
has_binding_with(atom_14_2,atom_14_3).
first_bound_atom(bond286,atom_14_2).
second_bound_atom(bond286,atom_14_3).
double_bond(bond286).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond286).
either_ring_or_chain_topology(bond286).
unmarked(bond286).
has_binding_with(atom_14_2,atom_14_4).
first_bound_atom(bond287,atom_14_2).
second_bound_atom(bond287,atom_14_4).
single_bond(bond287).
non_stereo_bond(bond287).
either_ring_or_chain_topology(bond287).
unmarked(bond287).
has_binding_with(atom_14_3,atom_14_5).
first_bound_atom(bond288,atom_14_3).
second_bound_atom(bond288,atom_14_5).
single_bond(bond288).
non_stereo_bond(bond288).
either_ring_or_chain_topology(bond288).
unmarked(bond288).
has_binding_with(atom_14_4,atom_14_6).
first_bound_atom(bond289,atom_14_4).
second_bound_atom(bond289,atom_14_6).
double_bond(bond289).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond289).
either_ring_or_chain_topology(bond289).
unmarked(bond289).
has_binding_with(atom_14_5,atom_14_7).
first_bound_atom(bond290,atom_14_5).
second_bound_atom(bond290,atom_14_7).
double_bond(bond290).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond290).
either_ring_or_chain_topology(bond290).
unmarked(bond290).
has_binding_with(atom_14_6,atom_14_7).
first_bound_atom(bond291,atom_14_6).
second_bound_atom(bond291,atom_14_7).
single_bond(bond291).
non_stereo_bond(bond291).
either_ring_or_chain_topology(bond291).
unmarked(bond291).
has_binding_with(atom_14_7,atom_14_8).
first_bound_atom(bond292,atom_14_7).
second_bound_atom(bond292,atom_14_8).
single_bond(bond292).
non_stereo_bond(bond292).
either_ring_or_chain_topology(bond292).
unmarked(bond292).
has_binding_with(atom_14_8,atom_14_9).
first_bound_atom(bond293,atom_14_8).
second_bound_atom(bond293,atom_14_9).
single_bond(bond293).
non_stereo_bond(bond293).
either_ring_or_chain_topology(bond293).
unmarked(bond293).
has_binding_with(atom_14_8,atom_14_10).
first_bound_atom(bond294,atom_14_8).
second_bound_atom(bond294,atom_14_10).
single_bond(bond294).
non_stereo_bond(bond294).
either_ring_or_chain_topology(bond294).
unmarked(bond294).
has_binding_with(atom_14_11,atom_14_12).
first_bound_atom(bond295,atom_14_11).
second_bound_atom(bond295,atom_14_12).
double_bond(bond295).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond295).
either_ring_or_chain_topology(bond295).
unmarked(bond295).
has_binding_with(atom_14_11,atom_14_13).
first_bound_atom(bond296,atom_14_11).
second_bound_atom(bond296,atom_14_13).
single_bond(bond296).
non_stereo_bond(bond296).
either_ring_or_chain_topology(bond296).
unmarked(bond296).
has_binding_with(atom_14_12,atom_14_14).
first_bound_atom(bond297,atom_14_12).
second_bound_atom(bond297,atom_14_14).
single_bond(bond297).
non_stereo_bond(bond297).
either_ring_or_chain_topology(bond297).
unmarked(bond297).
has_binding_with(atom_14_13,atom_14_15).
first_bound_atom(bond298,atom_14_13).
second_bound_atom(bond298,atom_14_15).
double_bond(bond298).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond298).
either_ring_or_chain_topology(bond298).
unmarked(bond298).
has_binding_with(atom_14_14,atom_14_16).
first_bound_atom(bond299,atom_14_14).
second_bound_atom(bond299,atom_14_16).
double_bond(bond299).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond299).
either_ring_or_chain_topology(bond299).
unmarked(bond299).
has_binding_with(atom_14_15,atom_14_16).
first_bound_atom(bond300,atom_14_15).
second_bound_atom(bond300,atom_14_16).
single_bond(bond300).
non_stereo_bond(bond300).
either_ring_or_chain_topology(bond300).
unmarked(bond300).
has_binding_with(atom_14_16,atom_14_17).
first_bound_atom(bond301,atom_14_16).
second_bound_atom(bond301,atom_14_17).
single_bond(bond301).
non_stereo_bond(bond301).
either_ring_or_chain_topology(bond301).
unmarked(bond301).
has_binding_with(atom_14_17,atom_14_18).
first_bound_atom(bond302,atom_14_17).
second_bound_atom(bond302,atom_14_18).
single_bond(bond302).
non_stereo_bond(bond302).
either_ring_or_chain_topology(bond302).
unmarked(bond302).
has_binding_with(atom_14_17,atom_14_19).
first_bound_atom(bond303,atom_14_17).
second_bound_atom(bond303,atom_14_19).
single_bond(bond303).
non_stereo_bond(bond303).
either_ring_or_chain_topology(bond303).
unmarked(bond303).
is_atom(atom_14_1).
atom_number(molecule14,atom_14_1,1).
atom_coordinate_x(atom_14_1,5.7456).
atom_coordinate_y(atom_14_1,0.0000).
atom_coordinate_z(atom_14_1,0.0000).
atom_symbol(atom_14_1,c).
mass_difference(atom_14_1,0).
charge(atom_14_1,0).
atom_atom_mapping_number(atom_14_1,0).
is_atom(atom_14_2).
atom_number(molecule14,atom_14_2,2).
atom_coordinate_x(atom_14_2,6.8970).
atom_coordinate_y(atom_14_2,-0.6678).
atom_coordinate_z(atom_14_2,0.0000).
atom_symbol(atom_14_2,c).
mass_difference(atom_14_2,0).
charge(atom_14_2,0).
atom_atom_mapping_number(atom_14_2,0).
is_atom(atom_14_3).
atom_number(molecule14,atom_14_3,3).
atom_coordinate_x(atom_14_3,6.8970).
atom_coordinate_y(atom_14_3,-2.0035).
atom_coordinate_z(atom_14_3,0.0000).
atom_symbol(atom_14_3,c).
mass_difference(atom_14_3,0).
charge(atom_14_3,0).
atom_atom_mapping_number(atom_14_3,0).
is_atom(atom_14_4).
atom_number(molecule14,atom_14_4,4).
atom_coordinate_x(atom_14_4,8.0599).
atom_coordinate_y(atom_14_4,0.0000).
atom_coordinate_z(atom_14_4,0.0000).
atom_symbol(atom_14_4,c).
mass_difference(atom_14_4,0).
charge(atom_14_4,0).
atom_atom_mapping_number(atom_14_4,0).
is_atom(atom_14_5).
atom_number(molecule14,atom_14_5,5).
atom_coordinate_x(atom_14_5,8.0599).
atom_coordinate_y(atom_14_5,-2.6598).
atom_coordinate_z(atom_14_5,0.0000).
atom_symbol(atom_14_5,c).
mass_difference(atom_14_5,0).
charge(atom_14_5,0).
atom_atom_mapping_number(atom_14_5,0).
is_atom(atom_14_6).
atom_number(molecule14,atom_14_6,6).
atom_coordinate_x(atom_14_6,9.2113).
atom_coordinate_y(atom_14_6,-0.6678).
atom_coordinate_z(atom_14_6,0.0000).
atom_symbol(atom_14_6,c).
mass_difference(atom_14_6,0).
charge(atom_14_6,0).
atom_atom_mapping_number(atom_14_6,0).
is_atom(atom_14_7).
atom_number(molecule14,atom_14_7,7).
atom_coordinate_x(atom_14_7,9.2113).
atom_coordinate_y(atom_14_7,-2.0035).
atom_coordinate_z(atom_14_7,0.0000).
atom_symbol(atom_14_7,c).
mass_difference(atom_14_7,0).
charge(atom_14_7,0).
atom_atom_mapping_number(atom_14_7,0).
is_atom(atom_14_8).
atom_number(molecule14,atom_14_8,8).
atom_coordinate_x(atom_14_8,10.3628).
atom_coordinate_y(atom_14_8,-2.6598).
atom_coordinate_z(atom_14_8,0.0000).
atom_symbol(atom_14_8,n).
mass_difference(atom_14_8,0).
charge(atom_14_8,0).
atom_atom_mapping_number(atom_14_8,0).
is_atom(atom_14_9).
atom_number(molecule14,atom_14_9,9).
atom_coordinate_x(atom_14_9,11.5142).
atom_coordinate_y(atom_14_9,-2.0035).
atom_coordinate_z(atom_14_9,0.0000).
atom_symbol(atom_14_9,c).
mass_difference(atom_14_9,0).
charge(atom_14_9,0).
atom_atom_mapping_number(atom_14_9,0).
is_atom(atom_14_10).
atom_number(molecule14,atom_14_10,10).
atom_coordinate_x(atom_14_10,10.3628).
atom_coordinate_y(atom_14_10,-3.9839).
atom_coordinate_z(atom_14_10,0.0000).
atom_symbol(atom_14_10,c).
mass_difference(atom_14_10,0).
charge(atom_14_10,0).
atom_atom_mapping_number(atom_14_10,0).
is_atom(atom_14_11).
atom_number(molecule14,atom_14_11,11).
atom_coordinate_x(atom_14_11,4.6172).
atom_coordinate_y(atom_14_11,-0.6678).
atom_coordinate_z(atom_14_11,0.0000).
atom_symbol(atom_14_11,c).
mass_difference(atom_14_11,0).
charge(atom_14_11,0).
atom_atom_mapping_number(atom_14_11,0).
is_atom(atom_14_12).
atom_number(molecule14,atom_14_12,12).
atom_coordinate_x(atom_14_12,3.4543).
atom_coordinate_y(atom_14_12,0.0000).
atom_coordinate_z(atom_14_12,0.0000).
atom_symbol(atom_14_12,c).
mass_difference(atom_14_12,0).
charge(atom_14_12,0).
atom_atom_mapping_number(atom_14_12,0).
is_atom(atom_14_13).
atom_number(molecule14,atom_14_13,13).
atom_coordinate_x(atom_14_13,4.6172).
atom_coordinate_y(atom_14_13,-2.0035).
atom_coordinate_z(atom_14_13,0.0000).
atom_symbol(atom_14_13,c).
mass_difference(atom_14_13,0).
charge(atom_14_13,0).
atom_atom_mapping_number(atom_14_13,0).
is_atom(atom_14_14).
atom_number(molecule14,atom_14_14,14).
atom_coordinate_x(atom_14_14,2.3028).
atom_coordinate_y(atom_14_14,-0.6678).
atom_coordinate_z(atom_14_14,0.0000).
atom_symbol(atom_14_14,c).
mass_difference(atom_14_14,0).
charge(atom_14_14,0).
atom_atom_mapping_number(atom_14_14,0).
is_atom(atom_14_15).
atom_number(molecule14,atom_14_15,15).
atom_coordinate_x(atom_14_15,3.4543).
atom_coordinate_y(atom_14_15,-2.6598).
atom_coordinate_z(atom_14_15,0.0000).
atom_symbol(atom_14_15,c).
mass_difference(atom_14_15,0).
charge(atom_14_15,0).
atom_atom_mapping_number(atom_14_15,0).
is_atom(atom_14_16).
atom_number(molecule14,atom_14_16,16).
atom_coordinate_x(atom_14_16,2.3028).
atom_coordinate_y(atom_14_16,-2.0035).
atom_coordinate_z(atom_14_16,0.0000).
atom_symbol(atom_14_16,c).
mass_difference(atom_14_16,0).
charge(atom_14_16,0).
atom_atom_mapping_number(atom_14_16,0).
is_atom(atom_14_17).
atom_number(molecule14,atom_14_17,17).
atom_coordinate_x(atom_14_17,1.1514).
atom_coordinate_y(atom_14_17,-2.6598).
atom_coordinate_z(atom_14_17,0.0000).
atom_symbol(atom_14_17,n).
mass_difference(atom_14_17,0).
charge(atom_14_17,0).
atom_atom_mapping_number(atom_14_17,0).
is_atom(atom_14_18).
atom_number(molecule14,atom_14_18,18).
atom_coordinate_x(atom_14_18,1.1514).
atom_coordinate_y(atom_14_18,-3.9839).
atom_coordinate_z(atom_14_18,0.0000).
atom_symbol(atom_14_18,c).
mass_difference(atom_14_18,0).
charge(atom_14_18,0).
atom_atom_mapping_number(atom_14_18,0).
is_atom(atom_14_19).
atom_number(molecule14,atom_14_19,19).
atom_coordinate_x(atom_14_19,0.0000).
atom_coordinate_y(atom_14_19,-2.0035).
atom_coordinate_z(atom_14_19,0.0000).
atom_symbol(atom_14_19,c).
mass_difference(atom_14_19,0).
charge(atom_14_19,0).
atom_atom_mapping_number(atom_14_19,0).
dsstox_rid(molecule14,22321).
dsstox_cid(molecule14,869).
dsstox_generic_sid(molecule14,20869).
% const97e3dd1479e0ddb10effe5d2a291aa330250b221d70333cbee5f359e --> 14_NCTRER_v4b
dsstox_fileid(molecule14,const97e3dd1479e0ddb10effe5d2a291aa330250b221d70333cbee5f359e).
structure_formula(molecule14,c17h22n2).
structure_molecularweight(molecule14,254.37).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule14,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule14,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule14,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const25e035c3d47a53c362bd8acf04dcaa0ac78ad613cedd6a47d8c36df5 --> 4,4'-methylenebis(N,N-dimethylaniline)
testsubstance_chemicalname(molecule14,const25e035c3d47a53c362bd8acf04dcaa0ac78ad613cedd6a47d8c36df5).
% const8535d48fa17d9ef90979dcfd1a5c88b2addc73c3b96176246c054027 --> 101-61-1
testsubstance_casrn(molecule14,const8535d48fa17d9ef90979dcfd1a5c88b2addc73c3b96176246c054027).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule14,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const0e40473b1615f36e4f75f32405b964171607132b445d8cd6aad18a98 --> Michler's Base
chemicalnote(molecule14,const0e40473b1615f36e4f75f32405b964171607132b445d8cd6aad18a98).
% const25e035c3d47a53c362bd8acf04dcaa0ac78ad613cedd6a47d8c36df5 --> 4,4'-methylenebis(N,N-dimethylaniline)
structure_chemicalname_iupac(molecule14,const25e035c3d47a53c362bd8acf04dcaa0ac78ad613cedd6a47d8c36df5).
% constc1abd06b3c34f5a0dbcfbc2c8f2a2b3fa120cbd28a25e83e8d70aad8 --> CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1
structure_smiles(molecule14,constc1abd06b3c34f5a0dbcfbc2c8f2a2b3fa120cbd28a25e83e8d70aad8).
% constc1abd06b3c34f5a0dbcfbc2c8f2a2b3fa120cbd28a25e83e8d70aad8 --> CN(C)C2=CC=C(C=C2)CC1=CC=C(N(C)C)C=C1
structure_parent_smiles(molecule14,constc1abd06b3c34f5a0dbcfbc2c8f2a2b3fa120cbd28a25e83e8d70aad8).
% const9ad36b7ac6dd73c9f14232189863a032c048f0efe62fc788c3d5941e --> InChI=1/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3
structure_inchi(molecule14,const9ad36b7ac6dd73c9f14232189863a032c048f0efe62fc788c3d5941e).
% conste6c0bb73617314166467b9a89ceafac578700eb4ac71ec883e107188 --> JNRLEMMIVRBKJE-UHFFFAOYAR
structure_inchikey(molecule14,conste6c0bb73617314166467b9a89ceafac578700eb4ac71ec883e107188).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule14,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule14,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule14,rat).
chemclass_erb(molecule14,misc).
er_rba(molecule14,0).
log_er_rba(molecule14,-10000).
f1_ring(molecule14,1).
f2_aromaticring(molecule14,1).
f3_phenolicring(molecule14,0).
f4_heteroatom(molecule14,0).
f5_phenol3nphenyl(molecule14,0).
f6_otherkeyfeatures(molecule14,0).
logp(molecule14,4.37).
number_of_atoms(molecule15,21).
number_of_bonds(molecule15,23).
number_of_atom_lists(molecule15,0).
has_binding_with(atom_15_1,atom_15_2).
first_bound_atom(bond304,atom_15_1).
second_bound_atom(bond304,atom_15_2).
single_bond(bond304).
non_stereo_bond(bond304).
either_ring_or_chain_topology(bond304).
unmarked(bond304).
has_binding_with(atom_15_1,atom_15_3).
first_bound_atom(bond305,atom_15_1).
second_bound_atom(bond305,atom_15_3).
double_bond(bond305).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond305).
either_ring_or_chain_topology(bond305).
unmarked(bond305).
has_binding_with(atom_15_1,atom_15_7).
first_bound_atom(bond306,atom_15_1).
second_bound_atom(bond306,atom_15_7).
single_bond(bond306).
non_stereo_bond(bond306).
either_ring_or_chain_topology(bond306).
unmarked(bond306).
has_binding_with(atom_15_2,atom_15_6).
first_bound_atom(bond307,atom_15_2).
second_bound_atom(bond307,atom_15_6).
single_bond(bond307).
non_stereo_bond(bond307).
either_ring_or_chain_topology(bond307).
unmarked(bond307).
has_binding_with(atom_15_3,atom_15_4).
first_bound_atom(bond308,atom_15_3).
second_bound_atom(bond308,atom_15_4).
single_bond(bond308).
non_stereo_bond(bond308).
either_ring_or_chain_topology(bond308).
unmarked(bond308).
has_binding_with(atom_15_3,atom_15_8).
first_bound_atom(bond309,atom_15_3).
second_bound_atom(bond309,atom_15_8).
single_bond(bond309).
non_stereo_bond(bond309).
either_ring_or_chain_topology(bond309).
unmarked(bond309).
has_binding_with(atom_15_4,atom_15_5).
first_bound_atom(bond310,atom_15_4).
second_bound_atom(bond310,atom_15_5).
single_bond(bond310).
non_stereo_bond(bond310).
either_ring_or_chain_topology(bond310).
unmarked(bond310).
has_binding_with(atom_15_5,atom_15_6).
first_bound_atom(bond311,atom_15_5).
second_bound_atom(bond311,atom_15_6).
single_bond(bond311).
non_stereo_bond(bond311).
either_ring_or_chain_topology(bond311).
unmarked(bond311).
has_binding_with(atom_15_5,atom_15_11).
first_bound_atom(bond312,atom_15_5).
second_bound_atom(bond312,atom_15_11).
single_bond(bond312).
single_bond_up_stereochemistry(bond312).
either_ring_or_chain_topology(bond312).
unmarked(bond312).
has_binding_with(atom_15_6,atom_15_14).
first_bound_atom(bond313,atom_15_6).
second_bound_atom(bond313,atom_15_14).
single_bond(bond313).
single_bond_down_stereochemistry(bond313).
either_ring_or_chain_topology(bond313).
unmarked(bond313).
has_binding_with(atom_15_7,atom_15_10).
first_bound_atom(bond314,atom_15_7).
second_bound_atom(bond314,atom_15_10).
double_bond(bond314).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond314).
either_ring_or_chain_topology(bond314).
unmarked(bond314).
has_binding_with(atom_15_8,atom_15_9).
first_bound_atom(bond315,atom_15_8).
second_bound_atom(bond315,atom_15_9).
double_bond(bond315).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond315).
either_ring_or_chain_topology(bond315).
unmarked(bond315).
has_binding_with(atom_15_8,atom_15_12).
first_bound_atom(bond316,atom_15_8).
second_bound_atom(bond316,atom_15_12).
single_bond(bond316).
non_stereo_bond(bond316).
either_ring_or_chain_topology(bond316).
unmarked(bond316).
has_binding_with(atom_15_9,atom_15_10).
first_bound_atom(bond317,atom_15_9).
second_bound_atom(bond317,atom_15_10).
single_bond(bond317).
non_stereo_bond(bond317).
either_ring_or_chain_topology(bond317).
unmarked(bond317).
has_binding_with(atom_15_10,atom_15_13).
first_bound_atom(bond318,atom_15_10).
second_bound_atom(bond318,atom_15_13).
single_bond(bond318).
non_stereo_bond(bond318).
either_ring_or_chain_topology(bond318).
unmarked(bond318).
has_binding_with(atom_15_14,atom_15_15).
first_bound_atom(bond319,atom_15_14).
second_bound_atom(bond319,atom_15_15).
double_bond(bond319).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond319).
either_ring_or_chain_topology(bond319).
unmarked(bond319).
has_binding_with(atom_15_14,atom_15_16).
first_bound_atom(bond320,atom_15_14).
second_bound_atom(bond320,atom_15_16).
single_bond(bond320).
non_stereo_bond(bond320).
either_ring_or_chain_topology(bond320).
unmarked(bond320).
has_binding_with(atom_15_15,atom_15_17).
first_bound_atom(bond321,atom_15_15).
second_bound_atom(bond321,atom_15_17).
single_bond(bond321).
non_stereo_bond(bond321).
either_ring_or_chain_topology(bond321).
unmarked(bond321).
has_binding_with(atom_15_16,atom_15_18).
first_bound_atom(bond322,atom_15_16).
second_bound_atom(bond322,atom_15_18).
double_bond(bond322).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond322).
either_ring_or_chain_topology(bond322).
unmarked(bond322).
has_binding_with(atom_15_17,atom_15_19).
first_bound_atom(bond323,atom_15_17).
second_bound_atom(bond323,atom_15_19).
double_bond(bond323).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond323).
either_ring_or_chain_topology(bond323).
unmarked(bond323).
has_binding_with(atom_15_17,atom_15_20).
first_bound_atom(bond324,atom_15_17).
second_bound_atom(bond324,atom_15_20).
single_bond(bond324).
non_stereo_bond(bond324).
either_ring_or_chain_topology(bond324).
unmarked(bond324).
has_binding_with(atom_15_18,atom_15_19).
first_bound_atom(bond325,atom_15_18).
second_bound_atom(bond325,atom_15_19).
single_bond(bond325).
non_stereo_bond(bond325).
either_ring_or_chain_topology(bond325).
unmarked(bond325).
has_binding_with(atom_15_19,atom_15_21).
first_bound_atom(bond326,atom_15_19).
second_bound_atom(bond326,atom_15_21).
single_bond(bond326).
non_stereo_bond(bond326).
either_ring_or_chain_topology(bond326).
unmarked(bond326).
is_atom(atom_15_1).
atom_number(molecule15,atom_15_1,1).
atom_coordinate_x(atom_15_1,3.4509).
atom_coordinate_y(atom_15_1,-3.9898).
atom_coordinate_z(atom_15_1,0.0000).
atom_symbol(atom_15_1,c).
mass_difference(atom_15_1,0).
charge(atom_15_1,0).
atom_atom_mapping_number(atom_15_1,0).
is_atom(atom_15_2).
atom_number(molecule15,atom_15_2,2).
atom_coordinate_x(atom_15_2,4.6013).
atom_coordinate_y(atom_15_2,-3.3266).
atom_coordinate_z(atom_15_2,0.0000).
atom_symbol(atom_15_2,o).
mass_difference(atom_15_2,0).
charge(atom_15_2,0).
atom_atom_mapping_number(atom_15_2,0).
is_atom(atom_15_3).
atom_number(molecule15,atom_15_3,3).
atom_coordinate_x(atom_15_3,3.4509).
atom_coordinate_y(atom_15_3,-5.3267).
atom_coordinate_z(atom_15_3,0.0000).
atom_symbol(atom_15_3,c).
mass_difference(atom_15_3,0).
charge(atom_15_3,0).
atom_atom_mapping_number(atom_15_3,0).
is_atom(atom_15_4).
atom_number(molecule15,atom_15_4,4).
atom_coordinate_x(atom_15_4,4.6013).
atom_coordinate_y(atom_15_4,-5.9899).
atom_coordinate_z(atom_15_4,0.0000).
atom_symbol(atom_15_4,c).
mass_difference(atom_15_4,0).
charge(atom_15_4,0).
atom_atom_mapping_number(atom_15_4,0).
is_atom(atom_15_5).
atom_number(molecule15,atom_15_5,5).
atom_coordinate_x(atom_15_5,5.7619).
atom_coordinate_y(atom_15_5,-5.3267).
atom_coordinate_z(atom_15_5,0.0000).
atom_symbol(atom_15_5,c).
mass_difference(atom_15_5,0).
charge(atom_15_5,0).
atom_atom_mapping_number(atom_15_5,0).
is_atom(atom_15_6).
atom_number(molecule15,atom_15_6,6).
atom_coordinate_x(atom_15_6,5.7619).
atom_coordinate_y(atom_15_6,-3.9898).
atom_coordinate_z(atom_15_6,0.0000).
atom_symbol(atom_15_6,c).
mass_difference(atom_15_6,0).
charge(atom_15_6,0).
atom_atom_mapping_number(atom_15_6,0).
is_atom(atom_15_7).
atom_number(molecule15,atom_15_7,7).
atom_coordinate_x(atom_15_7,2.3006).
atom_coordinate_y(atom_15_7,-3.3266).
atom_coordinate_z(atom_15_7,0.0000).
atom_symbol(atom_15_7,c).
mass_difference(atom_15_7,0).
charge(atom_15_7,0).
atom_atom_mapping_number(atom_15_7,0).
is_atom(atom_15_8).
atom_number(molecule15,atom_15_8,8).
atom_coordinate_x(atom_15_8,2.3006).
atom_coordinate_y(atom_15_8,-5.9899).
atom_coordinate_z(atom_15_8,0.0000).
atom_symbol(atom_15_8,c).
mass_difference(atom_15_8,0).
charge(atom_15_8,0).
atom_atom_mapping_number(atom_15_8,0).
is_atom(atom_15_9).
atom_number(molecule15,atom_15_9,9).
atom_coordinate_x(atom_15_9,1.1503).
atom_coordinate_y(atom_15_9,-5.3267).
atom_coordinate_z(atom_15_9,0.0000).
atom_symbol(atom_15_9,c).
mass_difference(atom_15_9,0).
charge(atom_15_9,0).
atom_atom_mapping_number(atom_15_9,0).
is_atom(atom_15_10).
atom_number(molecule15,atom_15_10,10).
atom_coordinate_x(atom_15_10,1.1503).
atom_coordinate_y(atom_15_10,-3.9898).
atom_coordinate_z(atom_15_10,0.0000).
atom_symbol(atom_15_10,c).
mass_difference(atom_15_10,0).
charge(atom_15_10,0).
atom_atom_mapping_number(atom_15_10,0).
is_atom(atom_15_11).
atom_number(molecule15,atom_15_11,11).
atom_coordinate_x(atom_15_11,6.9122).
atom_coordinate_y(atom_15_11,-5.9899).
atom_coordinate_z(atom_15_11,0.0000).
atom_symbol(atom_15_11,o).
mass_difference(atom_15_11,0).
charge(atom_15_11,0).
atom_atom_mapping_number(atom_15_11,0).
is_atom(atom_15_12).
atom_number(molecule15,atom_15_12,12).
atom_coordinate_x(atom_15_12,2.3006).
atom_coordinate_y(atom_15_12,-7.3164).
atom_coordinate_z(atom_15_12,0.0000).
atom_symbol(atom_15_12,o).
mass_difference(atom_15_12,0).
charge(atom_15_12,0).
atom_atom_mapping_number(atom_15_12,0).
is_atom(atom_15_13).
atom_number(molecule15,atom_15_13,13).
atom_coordinate_x(atom_15_13,0.0000).
atom_coordinate_y(atom_15_13,-3.3266).
atom_coordinate_z(atom_15_13,0.0000).
atom_symbol(atom_15_13,o).
mass_difference(atom_15_13,0).
charge(atom_15_13,0).
atom_atom_mapping_number(atom_15_13,0).
is_atom(atom_15_14).
atom_number(molecule15,atom_15_14,14).
atom_coordinate_x(atom_15_14,6.9122).
atom_coordinate_y(atom_15_14,-3.3266).
atom_coordinate_z(atom_15_14,0.0000).
atom_symbol(atom_15_14,c).
mass_difference(atom_15_14,0).
charge(atom_15_14,0).
atom_atom_mapping_number(atom_15_14,0).
is_atom(atom_15_15).
atom_number(molecule15,atom_15_15,15).
atom_coordinate_x(atom_15_15,6.9122).
atom_coordinate_y(atom_15_15,-2.0001).
atom_coordinate_z(atom_15_15,0.0000).
atom_symbol(atom_15_15,c).
mass_difference(atom_15_15,0).
charge(atom_15_15,0).
atom_atom_mapping_number(atom_15_15,0).
is_atom(atom_15_16).
atom_number(molecule15,atom_15_16,16).
atom_coordinate_x(atom_15_16,8.0626).
atom_coordinate_y(atom_15_16,-3.9898).
atom_coordinate_z(atom_15_16,0.0000).
atom_symbol(atom_15_16,c).
mass_difference(atom_15_16,0).
charge(atom_15_16,0).
atom_atom_mapping_number(atom_15_16,0).
is_atom(atom_15_17).
atom_number(molecule15,atom_15_17,17).
atom_coordinate_x(atom_15_17,8.0626).
atom_coordinate_y(atom_15_17,-1.3369).
atom_coordinate_z(atom_15_17,0.0000).
atom_symbol(atom_15_17,c).
mass_difference(atom_15_17,0).
charge(atom_15_17,0).
atom_atom_mapping_number(atom_15_17,0).
is_atom(atom_15_18).
atom_number(molecule15,atom_15_18,18).
atom_coordinate_x(atom_15_18,9.2129).
atom_coordinate_y(atom_15_18,-3.3266).
atom_coordinate_z(atom_15_18,0.0000).
atom_symbol(atom_15_18,c).
mass_difference(atom_15_18,0).
charge(atom_15_18,0).
atom_atom_mapping_number(atom_15_18,0).
is_atom(atom_15_19).
atom_number(molecule15,atom_15_19,19).
atom_coordinate_x(atom_15_19,9.2129).
atom_coordinate_y(atom_15_19,-2.0001).
atom_coordinate_z(atom_15_19,0.0000).
atom_symbol(atom_15_19,c).
mass_difference(atom_15_19,0).
charge(atom_15_19,0).
atom_atom_mapping_number(atom_15_19,0).
is_atom(atom_15_20).
atom_number(molecule15,atom_15_20,20).
atom_coordinate_x(atom_15_20,8.0626).
atom_coordinate_y(atom_15_20,0.0000).
atom_coordinate_z(atom_15_20,0.0000).
atom_symbol(atom_15_20,o).
mass_difference(atom_15_20,0).
charge(atom_15_20,0).
atom_atom_mapping_number(atom_15_20,0).
is_atom(atom_15_21).
atom_number(molecule15,atom_15_21,21).
atom_coordinate_x(atom_15_21,10.3632).
atom_coordinate_y(atom_15_21,-1.3369).
atom_coordinate_z(atom_15_21,0.0000).
atom_symbol(atom_15_21,o).
mass_difference(atom_15_21,0).
charge(atom_15_21,0).
atom_atom_mapping_number(atom_15_21,0).
dsstox_rid(molecule15,22322).
dsstox_cid(molecule15,2322).
dsstox_generic_sid(molecule15,22322).
% constc746a76a22907e0bee2486ce0279cf6119de4e3422f140b3ae4fbf25 --> 15_NCTRER_v4b
dsstox_fileid(molecule15,constc746a76a22907e0bee2486ce0279cf6119de4e3422f140b3ae4fbf25).
structure_formula(molecule15,c15h14o6).
structure_molecularweight(molecule15,290.272).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule15,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule15,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule15,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule15,catechin).
% const9ff4b2dbdc8efde36c78d9c17829b52f773ae383678c20e40ed48260 --> 154-23-4
testsubstance_casrn(molecule15,const9ff4b2dbdc8efde36c78d9c17829b52f773ae383678c20e40ed48260).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule15,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const11dc2e821bf037cace66b861b70870cc10cd265ad4cea0e5bb3c1f94 --> (-) isomer [490-46-0], stereochem
chemicalnote(molecule15,const11dc2e821bf037cace66b861b70870cc10cd265ad4cea0e5bb3c1f94).
% const807b6be9b21498b6a94523179e475e66535572503ab00ab7e316ae41 --> (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
structure_chemicalname_iupac(molecule15,const807b6be9b21498b6a94523179e475e66535572503ab00ab7e316ae41).
% constf23805d80305fde53aeff761b64f9ad269a1ca2905d6f863aad50011 --> O[C@H]1CC3=C(C=C(O)C=C3O)O[C@@H]1[C@@]2=CC(O)=C(O)C=C2
structure_smiles(molecule15,constf23805d80305fde53aeff761b64f9ad269a1ca2905d6f863aad50011).
% constf23805d80305fde53aeff761b64f9ad269a1ca2905d6f863aad50011 --> O[C@H]1CC3=C(C=C(O)C=C3O)O[C@@H]1[C@@]2=CC(O)=C(O)C=C2
structure_parent_smiles(molecule15,constf23805d80305fde53aeff761b64f9ad269a1ca2905d6f863aad50011).
% constf7b469dacc106ad5509d74e03e6668b93a4bd24c39aa07458f352b37 --> InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
structure_inchi(molecule15,constf7b469dacc106ad5509d74e03e6668b93a4bd24c39aa07458f352b37).
% const4f264137dea3e6daac3892c2cca971b0466f22956b4515d4708fa7cc --> PFTAWBLQPZVEMU-DZGCQCFKBX
structure_inchikey(molecule15,const4f264137dea3e6daac3892c2cca971b0466f22956b4515d4708fa7cc).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule15,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule15,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule15,rat).
% const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c --> Phytoestrogens Flavanones
chemclass_erb(molecule15,const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c).
er_rba(molecule15,0).
log_er_rba(molecule15,-10000).
mean_er_rba_chemclass(molecule15,0.019).
f1_ring(molecule15,1).
f2_aromaticring(molecule15,1).
f3_phenolicring(molecule15,1).
f4_heteroatom(molecule15,0).
f5_phenol3nphenyl(molecule15,1).
f6_otherkeyfeatures(molecule15,0).
logp(molecule15,1.18).
% constfa770449968e4dc72edd7c073df8dfe1f666f083f5373620df851211 --> tested +-racemic mixture, (-) isomer [490-46-0]
note_nctrer(molecule15,constfa770449968e4dc72edd7c073df8dfe1f666f083f5373620df851211).
number_of_atoms(molecule16,17).
number_of_bonds(molecule16,19).
number_of_atom_lists(molecule16,0).
has_binding_with(atom_16_1,atom_16_2).
first_bound_atom(bond327,atom_16_1).
second_bound_atom(bond327,atom_16_2).
double_bond(bond327).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond327).
either_ring_or_chain_topology(bond327).
unmarked(bond327).
has_binding_with(atom_16_1,atom_16_6).
first_bound_atom(bond328,atom_16_1).
second_bound_atom(bond328,atom_16_6).
single_bond(bond328).
non_stereo_bond(bond328).
either_ring_or_chain_topology(bond328).
unmarked(bond328).
has_binding_with(atom_16_2,atom_16_3).
first_bound_atom(bond329,atom_16_2).
second_bound_atom(bond329,atom_16_3).
single_bond(bond329).
non_stereo_bond(bond329).
either_ring_or_chain_topology(bond329).
unmarked(bond329).
has_binding_with(atom_16_3,atom_16_4).
first_bound_atom(bond330,atom_16_3).
second_bound_atom(bond330,atom_16_4).
double_bond(bond330).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond330).
either_ring_or_chain_topology(bond330).
unmarked(bond330).
has_binding_with(atom_16_4,atom_16_5).
first_bound_atom(bond331,atom_16_4).
second_bound_atom(bond331,atom_16_5).
single_bond(bond331).
non_stereo_bond(bond331).
either_ring_or_chain_topology(bond331).
unmarked(bond331).
has_binding_with(atom_16_5,atom_16_6).
first_bound_atom(bond332,atom_16_5).
second_bound_atom(bond332,atom_16_6).
double_bond(bond332).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond332).
either_ring_or_chain_topology(bond332).
unmarked(bond332).
has_binding_with(atom_16_6,atom_16_7).
first_bound_atom(bond333,atom_16_6).
second_bound_atom(bond333,atom_16_7).
single_bond(bond333).
non_stereo_bond(bond333).
either_ring_or_chain_topology(bond333).
unmarked(bond333).
has_binding_with(atom_16_7,atom_16_8).
first_bound_atom(bond334,atom_16_7).
second_bound_atom(bond334,atom_16_8).
double_bond(bond334).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond334).
either_ring_or_chain_topology(bond334).
unmarked(bond334).
has_binding_with(atom_16_7,atom_16_17).
first_bound_atom(bond335,atom_16_7).
second_bound_atom(bond335,atom_16_17).
single_bond(bond335).
non_stereo_bond(bond335).
either_ring_or_chain_topology(bond335).
unmarked(bond335).
has_binding_with(atom_16_8,atom_16_9).
first_bound_atom(bond336,atom_16_8).
second_bound_atom(bond336,atom_16_9).
single_bond(bond336).
non_stereo_bond(bond336).
either_ring_or_chain_topology(bond336).
unmarked(bond336).
has_binding_with(atom_16_9,atom_16_10).
first_bound_atom(bond337,atom_16_9).
second_bound_atom(bond337,atom_16_10).
double_bond(bond337).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond337).
either_ring_or_chain_topology(bond337).
unmarked(bond337).
has_binding_with(atom_16_9,atom_16_11).
first_bound_atom(bond338,atom_16_9).
second_bound_atom(bond338,atom_16_11).
single_bond(bond338).
non_stereo_bond(bond338).
either_ring_or_chain_topology(bond338).
unmarked(bond338).
has_binding_with(atom_16_11,atom_16_12).
first_bound_atom(bond339,atom_16_11).
second_bound_atom(bond339,atom_16_12).
double_bond(bond339).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond339).
either_ring_or_chain_topology(bond339).
unmarked(bond339).
has_binding_with(atom_16_11,atom_16_16).
first_bound_atom(bond340,atom_16_11).
second_bound_atom(bond340,atom_16_16).
single_bond(bond340).
non_stereo_bond(bond340).
either_ring_or_chain_topology(bond340).
unmarked(bond340).
has_binding_with(atom_16_12,atom_16_13).
first_bound_atom(bond341,atom_16_12).
second_bound_atom(bond341,atom_16_13).
single_bond(bond341).
non_stereo_bond(bond341).
either_ring_or_chain_topology(bond341).
unmarked(bond341).
has_binding_with(atom_16_13,atom_16_14).
first_bound_atom(bond342,atom_16_13).
second_bound_atom(bond342,atom_16_14).
double_bond(bond342).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond342).
either_ring_or_chain_topology(bond342).
unmarked(bond342).
has_binding_with(atom_16_14,atom_16_15).
first_bound_atom(bond343,atom_16_14).
second_bound_atom(bond343,atom_16_15).
single_bond(bond343).
non_stereo_bond(bond343).
either_ring_or_chain_topology(bond343).
unmarked(bond343).
has_binding_with(atom_16_15,atom_16_16).
first_bound_atom(bond344,atom_16_15).
second_bound_atom(bond344,atom_16_16).
double_bond(bond344).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond344).
either_ring_or_chain_topology(bond344).
unmarked(bond344).
has_binding_with(atom_16_16,atom_16_17).
first_bound_atom(bond345,atom_16_16).
second_bound_atom(bond345,atom_16_17).
single_bond(bond345).
non_stereo_bond(bond345).
either_ring_or_chain_topology(bond345).
unmarked(bond345).
is_atom(atom_16_1).
atom_number(molecule16,atom_16_1,1).
atom_coordinate_x(atom_16_1,1.9959).
atom_coordinate_y(atom_16_1,-3.4561).
atom_coordinate_z(atom_16_1,0.0000).
atom_symbol(atom_16_1,c).
mass_difference(atom_16_1,0).
charge(atom_16_1,0).
atom_atom_mapping_number(atom_16_1,0).
is_atom(atom_16_2).
atom_number(molecule16,atom_16_2,2).
atom_coordinate_x(atom_16_2,0.6653).
atom_coordinate_y(atom_16_2,-3.4561).
atom_coordinate_z(atom_16_2,0.0000).
atom_symbol(atom_16_2,c).
mass_difference(atom_16_2,0).
charge(atom_16_2,0).
atom_atom_mapping_number(atom_16_2,0).
is_atom(atom_16_3).
atom_number(molecule16,atom_16_3,3).
atom_coordinate_x(atom_16_3,0.0000).
atom_coordinate_y(atom_16_3,-2.3070).
atom_coordinate_z(atom_16_3,0.0000).
atom_symbol(atom_16_3,c).
mass_difference(atom_16_3,0).
charge(atom_16_3,0).
atom_atom_mapping_number(atom_16_3,0).
is_atom(atom_16_4).
atom_number(molecule16,atom_16_4,4).
atom_coordinate_x(atom_16_4,0.6653).
atom_coordinate_y(atom_16_4,-1.1492).
atom_coordinate_z(atom_16_4,0.0000).
atom_symbol(atom_16_4,c).
mass_difference(atom_16_4,0).
charge(atom_16_4,0).
atom_atom_mapping_number(atom_16_4,0).
is_atom(atom_16_5).
atom_number(molecule16,atom_16_5,5).
atom_coordinate_x(atom_16_5,1.9959).
atom_coordinate_y(atom_16_5,-1.1492).
atom_coordinate_z(atom_16_5,0.0000).
atom_symbol(atom_16_5,c).
mass_difference(atom_16_5,0).
charge(atom_16_5,0).
atom_atom_mapping_number(atom_16_5,0).
is_atom(atom_16_6).
atom_number(molecule16,atom_16_6,6).
atom_coordinate_x(atom_16_6,2.6612).
atom_coordinate_y(atom_16_6,-2.3070).
atom_coordinate_z(atom_16_6,0.0000).
atom_symbol(atom_16_6,c).
mass_difference(atom_16_6,0).
charge(atom_16_6,0).
atom_atom_mapping_number(atom_16_6,0).
is_atom(atom_16_7).
atom_number(molecule16,atom_16_7,7).
atom_coordinate_x(atom_16_7,3.9918).
atom_coordinate_y(atom_16_7,-2.3070).
atom_coordinate_z(atom_16_7,0.0000).
atom_symbol(atom_16_7,c).
mass_difference(atom_16_7,0).
charge(atom_16_7,0).
atom_atom_mapping_number(atom_16_7,0).
is_atom(atom_16_8).
atom_number(molecule16,atom_16_8,8).
atom_coordinate_x(atom_16_8,4.6485).
atom_coordinate_y(atom_16_8,-1.1492).
atom_coordinate_z(atom_16_8,0.0000).
atom_symbol(atom_16_8,c).
mass_difference(atom_16_8,0).
charge(atom_16_8,0).
atom_atom_mapping_number(atom_16_8,0).
is_atom(atom_16_9).
atom_number(molecule16,atom_16_9,9).
atom_coordinate_x(atom_16_9,5.9791).
atom_coordinate_y(atom_16_9,-1.1492).
atom_coordinate_z(atom_16_9,0.0000).
atom_symbol(atom_16_9,c).
mass_difference(atom_16_9,0).
charge(atom_16_9,0).
atom_atom_mapping_number(atom_16_9,0).
is_atom(atom_16_10).
atom_number(molecule16,atom_16_10,10).
atom_coordinate_x(atom_16_10,6.6444).
atom_coordinate_y(atom_16_10,0.0000).
atom_coordinate_z(atom_16_10,0.0000).
atom_symbol(atom_16_10,o).
mass_difference(atom_16_10,0).
charge(atom_16_10,0).
atom_atom_mapping_number(atom_16_10,0).
is_atom(atom_16_11).
atom_number(molecule16,atom_16_11,11).
atom_coordinate_x(atom_16_11,6.6444).
atom_coordinate_y(atom_16_11,-2.3070).
atom_coordinate_z(atom_16_11,0.0000).
atom_symbol(atom_16_11,c).
mass_difference(atom_16_11,0).
charge(atom_16_11,0).
atom_atom_mapping_number(atom_16_11,0).
is_atom(atom_16_12).
atom_number(molecule16,atom_16_12,12).
atom_coordinate_x(atom_16_12,7.9750).
atom_coordinate_y(atom_16_12,-2.3070).
atom_coordinate_z(atom_16_12,0.0000).
atom_symbol(atom_16_12,c).
mass_difference(atom_16_12,0).
charge(atom_16_12,0).
atom_atom_mapping_number(atom_16_12,0).
is_atom(atom_16_13).
atom_number(molecule16,atom_16_13,13).
atom_coordinate_x(atom_16_13,8.6404).
atom_coordinate_y(atom_16_13,-3.4561).
atom_coordinate_z(atom_16_13,0.0000).
atom_symbol(atom_16_13,c).
mass_difference(atom_16_13,0).
charge(atom_16_13,0).
atom_atom_mapping_number(atom_16_13,0).
is_atom(atom_16_14).
atom_number(molecule16,atom_16_14,14).
atom_coordinate_x(atom_16_14,7.9750).
atom_coordinate_y(atom_16_14,-4.6053).
atom_coordinate_z(atom_16_14,0.0000).
atom_symbol(atom_16_14,c).
mass_difference(atom_16_14,0).
charge(atom_16_14,0).
atom_atom_mapping_number(atom_16_14,0).
is_atom(atom_16_15).
atom_number(molecule16,atom_16_15,15).
atom_coordinate_x(atom_16_15,6.6444).
atom_coordinate_y(atom_16_15,-4.6053).
atom_coordinate_z(atom_16_15,0.0000).
atom_symbol(atom_16_15,c).
mass_difference(atom_16_15,0).
charge(atom_16_15,0).
atom_atom_mapping_number(atom_16_15,0).
is_atom(atom_16_16).
atom_number(molecule16,atom_16_16,16).
atom_coordinate_x(atom_16_16,5.9791).
atom_coordinate_y(atom_16_16,-3.4561).
atom_coordinate_z(atom_16_16,0.0000).
atom_symbol(atom_16_16,c).
mass_difference(atom_16_16,0).
charge(atom_16_16,0).
atom_atom_mapping_number(atom_16_16,0).
is_atom(atom_16_17).
atom_number(molecule16,atom_16_17,17).
atom_coordinate_x(atom_16_17,4.6485).
atom_coordinate_y(atom_16_17,-3.4561).
atom_coordinate_z(atom_16_17,0.0000).
atom_symbol(atom_16_17,o).
mass_difference(atom_16_17,0).
charge(atom_16_17,0).
atom_atom_mapping_number(atom_16_17,0).
dsstox_rid(molecule16,22323).
dsstox_cid(molecule16,2048).
dsstox_generic_sid(molecule16,22048).
% const78f7f9a6a63f0c9235b5d9bd148e53b3ae8d65b916ead20ef4086e9a --> 16_NCTRER_v4b
dsstox_fileid(molecule16,const78f7f9a6a63f0c9235b5d9bd148e53b3ae8d65b916ead20ef4086e9a).
structure_formula(molecule16,c15h10o2).
structure_molecularweight(molecule16,222.2387).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule16,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule16,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule16,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule16,flavone).
% const24198e53f29f8cad750021ec65b37c595f37fd8c575c8c58c3ebac82 --> 525-82-6
testsubstance_casrn(molecule16,const24198e53f29f8cad750021ec65b37c595f37fd8c575c8c58c3ebac82).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule16,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constb5f76f0fd3d15707d4ee92fe951748f685263f1e320e0c84f5f1d2a5 --> 2-phenyl-4H-chromen-4-one
structure_chemicalname_iupac(molecule16,constb5f76f0fd3d15707d4ee92fe951748f685263f1e320e0c84f5f1d2a5).
% consta8792331f8a7272c6b4c64f8b0c27a85eaf033941a375ba95c8536a5 --> C1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2
structure_smiles(molecule16,consta8792331f8a7272c6b4c64f8b0c27a85eaf033941a375ba95c8536a5).
% consta8792331f8a7272c6b4c64f8b0c27a85eaf033941a375ba95c8536a5 --> C1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2
structure_parent_smiles(molecule16,consta8792331f8a7272c6b4c64f8b0c27a85eaf033941a375ba95c8536a5).
% consta81b4a304917ad3c7245f40068ebdf8f941602366ccf7260ced55829 --> InChI=1/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
structure_inchi(molecule16,consta81b4a304917ad3c7245f40068ebdf8f941602366ccf7260ced55829).
% constcd5be8d7a7f0ee1bb6686f6d0e24342ca0aa5493274e3e543a01c5c9 --> VHBFFQKBGNRLFZ-UHFFFAOYAG
structure_inchikey(molecule16,constcd5be8d7a7f0ee1bb6686f6d0e24342ca0aa5493274e3e543a01c5c9).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule16,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule16,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule16,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule16,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule16,0).
log_er_rba(molecule16,-10000).
mean_er_rba_chemclass(molecule16,0.019).
f1_ring(molecule16,1).
f2_aromaticring(molecule16,1).
f3_phenolicring(molecule16,0).
f4_heteroatom(molecule16,0).
f5_phenol3nphenyl(molecule16,0).
f6_otherkeyfeatures(molecule16,0).
logp(molecule16,3.51).
number_of_atoms(molecule17,31).
number_of_bonds(molecule17,34).
number_of_atom_lists(molecule17,0).
has_binding_with(atom_17_1,atom_17_2).
first_bound_atom(bond346,atom_17_1).
second_bound_atom(bond346,atom_17_2).
single_bond(bond346).
single_bond_up_stereochemistry(bond346).
either_ring_or_chain_topology(bond346).
unmarked(bond346).
has_binding_with(atom_17_1,atom_17_3).
first_bound_atom(bond347,atom_17_1).
second_bound_atom(bond347,atom_17_3).
single_bond(bond347).
non_stereo_bond(bond347).
either_ring_or_chain_topology(bond347).
unmarked(bond347).
has_binding_with(atom_17_1,atom_17_10).
first_bound_atom(bond348,atom_17_1).
second_bound_atom(bond348,atom_17_10).
single_bond(bond348).
non_stereo_bond(bond348).
either_ring_or_chain_topology(bond348).
unmarked(bond348).
has_binding_with(atom_17_2,atom_17_22).
first_bound_atom(bond349,atom_17_2).
second_bound_atom(bond349,atom_17_22).
single_bond(bond349).
non_stereo_bond(bond349).
either_ring_or_chain_topology(bond349).
unmarked(bond349).
has_binding_with(atom_17_3,atom_17_4).
first_bound_atom(bond350,atom_17_3).
second_bound_atom(bond350,atom_17_4).
single_bond(bond350).
single_bond_down_stereochemistry(bond350).
either_ring_or_chain_topology(bond350).
unmarked(bond350).
has_binding_with(atom_17_3,atom_17_5).
first_bound_atom(bond351,atom_17_3).
second_bound_atom(bond351,atom_17_5).
single_bond(bond351).
non_stereo_bond(bond351).
either_ring_or_chain_topology(bond351).
unmarked(bond351).
has_binding_with(atom_17_5,atom_17_6).
first_bound_atom(bond352,atom_17_5).
second_bound_atom(bond352,atom_17_6).
single_bond(bond352).
single_bond_up_stereochemistry(bond352).
either_ring_or_chain_topology(bond352).
unmarked(bond352).
has_binding_with(atom_17_5,atom_17_7).
first_bound_atom(bond353,atom_17_5).
second_bound_atom(bond353,atom_17_7).
single_bond(bond353).
non_stereo_bond(bond353).
either_ring_or_chain_topology(bond353).
unmarked(bond353).
has_binding_with(atom_17_7,atom_17_8).
first_bound_atom(bond354,atom_17_7).
second_bound_atom(bond354,atom_17_8).
single_bond(bond354).
single_bond_down_stereochemistry(bond354).
either_ring_or_chain_topology(bond354).
unmarked(bond354).
has_binding_with(atom_17_7,atom_17_9).
first_bound_atom(bond355,atom_17_7).
second_bound_atom(bond355,atom_17_9).
single_bond(bond355).
non_stereo_bond(bond355).
either_ring_or_chain_topology(bond355).
unmarked(bond355).
has_binding_with(atom_17_9,atom_17_10).
first_bound_atom(bond356,atom_17_9).
second_bound_atom(bond356,atom_17_10).
single_bond(bond356).
non_stereo_bond(bond356).
either_ring_or_chain_topology(bond356).
unmarked(bond356).
has_binding_with(atom_17_9,atom_17_11).
first_bound_atom(bond357,atom_17_9).
second_bound_atom(bond357,atom_17_11).
single_bond(bond357).
single_bond_up_stereochemistry(bond357).
either_ring_or_chain_topology(bond357).
unmarked(bond357).
has_binding_with(atom_17_11,atom_17_12).
first_bound_atom(bond358,atom_17_11).
second_bound_atom(bond358,atom_17_12).
single_bond(bond358).
non_stereo_bond(bond358).
either_ring_or_chain_topology(bond358).
unmarked(bond358).
has_binding_with(atom_17_13,atom_17_14).
first_bound_atom(bond359,atom_17_13).
second_bound_atom(bond359,atom_17_14).
single_bond(bond359).
non_stereo_bond(bond359).
either_ring_or_chain_topology(bond359).
unmarked(bond359).
has_binding_with(atom_17_13,atom_17_15).
first_bound_atom(bond360,atom_17_13).
second_bound_atom(bond360,atom_17_15).
double_bond(bond360).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond360).
either_ring_or_chain_topology(bond360).
unmarked(bond360).
has_binding_with(atom_17_13,atom_17_19).
first_bound_atom(bond361,atom_17_13).
second_bound_atom(bond361,atom_17_19).
single_bond(bond361).
non_stereo_bond(bond361).
either_ring_or_chain_topology(bond361).
unmarked(bond361).
has_binding_with(atom_17_14,atom_17_18).
first_bound_atom(bond362,atom_17_14).
second_bound_atom(bond362,atom_17_18).
single_bond(bond362).
non_stereo_bond(bond362).
either_ring_or_chain_topology(bond362).
unmarked(bond362).
has_binding_with(atom_17_15,atom_17_16).
first_bound_atom(bond363,atom_17_15).
second_bound_atom(bond363,atom_17_16).
single_bond(bond363).
non_stereo_bond(bond363).
either_ring_or_chain_topology(bond363).
unmarked(bond363).
has_binding_with(atom_17_15,atom_17_20).
first_bound_atom(bond364,atom_17_15).
second_bound_atom(bond364,atom_17_20).
single_bond(bond364).
non_stereo_bond(bond364).
either_ring_or_chain_topology(bond364).
unmarked(bond364).
has_binding_with(atom_17_16,atom_17_17).
first_bound_atom(bond365,atom_17_16).
second_bound_atom(bond365,atom_17_17).
single_bond(bond365).
non_stereo_bond(bond365).
either_ring_or_chain_topology(bond365).
unmarked(bond365).
has_binding_with(atom_17_16,atom_17_31).
first_bound_atom(bond366,atom_17_16).
second_bound_atom(bond366,atom_17_31).
double_bond(bond366).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond366).
either_ring_or_chain_topology(bond366).
unmarked(bond366).
has_binding_with(atom_17_17,atom_17_18).
first_bound_atom(bond367,atom_17_17).
second_bound_atom(bond367,atom_17_18).
double_bond(bond367).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond367).
either_ring_or_chain_topology(bond367).
unmarked(bond367).
has_binding_with(atom_17_17,atom_17_24).
first_bound_atom(bond368,atom_17_17).
second_bound_atom(bond368,atom_17_24).
single_bond(bond368).
non_stereo_bond(bond368).
either_ring_or_chain_topology(bond368).
unmarked(bond368).
has_binding_with(atom_17_19,atom_17_22).
first_bound_atom(bond369,atom_17_19).
second_bound_atom(bond369,atom_17_22).
double_bond(bond369).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond369).
either_ring_or_chain_topology(bond369).
unmarked(bond369).
has_binding_with(atom_17_20,atom_17_21).
first_bound_atom(bond370,atom_17_20).
second_bound_atom(bond370,atom_17_21).
double_bond(bond370).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond370).
either_ring_or_chain_topology(bond370).
unmarked(bond370).
has_binding_with(atom_17_20,atom_17_23).
first_bound_atom(bond371,atom_17_20).
second_bound_atom(bond371,atom_17_23).
single_bond(bond371).
non_stereo_bond(bond371).
either_ring_or_chain_topology(bond371).
unmarked(bond371).
has_binding_with(atom_17_21,atom_17_22).
first_bound_atom(bond372,atom_17_21).
second_bound_atom(bond372,atom_17_22).
single_bond(bond372).
non_stereo_bond(bond372).
either_ring_or_chain_topology(bond372).
unmarked(bond372).
has_binding_with(atom_17_24,atom_17_25).
first_bound_atom(bond373,atom_17_24).
second_bound_atom(bond373,atom_17_25).
double_bond(bond373).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond373).
either_ring_or_chain_topology(bond373).
unmarked(bond373).
has_binding_with(atom_17_24,atom_17_26).
first_bound_atom(bond374,atom_17_24).
second_bound_atom(bond374,atom_17_26).
single_bond(bond374).
non_stereo_bond(bond374).
either_ring_or_chain_topology(bond374).
unmarked(bond374).
has_binding_with(atom_17_25,atom_17_27).
first_bound_atom(bond375,atom_17_25).
second_bound_atom(bond375,atom_17_27).
single_bond(bond375).
non_stereo_bond(bond375).
either_ring_or_chain_topology(bond375).
unmarked(bond375).
has_binding_with(atom_17_26,atom_17_28).
first_bound_atom(bond376,atom_17_26).
second_bound_atom(bond376,atom_17_28).
double_bond(bond376).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond376).
either_ring_or_chain_topology(bond376).
unmarked(bond376).
has_binding_with(atom_17_27,atom_17_29).
first_bound_atom(bond377,atom_17_27).
second_bound_atom(bond377,atom_17_29).
double_bond(bond377).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond377).
either_ring_or_chain_topology(bond377).
unmarked(bond377).
has_binding_with(atom_17_28,atom_17_29).
first_bound_atom(bond378,atom_17_28).
second_bound_atom(bond378,atom_17_29).
single_bond(bond378).
non_stereo_bond(bond378).
either_ring_or_chain_topology(bond378).
unmarked(bond378).
has_binding_with(atom_17_29,atom_17_30).
first_bound_atom(bond379,atom_17_29).
second_bound_atom(bond379,atom_17_30).
single_bond(bond379).
non_stereo_bond(bond379).
either_ring_or_chain_topology(bond379).
unmarked(bond379).
is_atom(atom_17_1).
atom_number(molecule17,atom_17_1,1).
atom_coordinate_x(atom_17_1,4.6084).
atom_coordinate_y(atom_17_1,-0.6768).
atom_coordinate_z(atom_17_1,0.0000).
atom_symbol(atom_17_1,c).
mass_difference(atom_17_1,0).
charge(atom_17_1,0).
atom_atom_mapping_number(atom_17_1,0).
is_atom(atom_17_2).
atom_number(molecule17,atom_17_2,2).
atom_coordinate_x(atom_17_2,5.7524).
atom_coordinate_y(atom_17_2,0.0000).
atom_coordinate_z(atom_17_2,0.0000).
atom_symbol(atom_17_2,o).
mass_difference(atom_17_2,0).
charge(atom_17_2,0).
atom_atom_mapping_number(atom_17_2,0).
is_atom(atom_17_3).
atom_number(molecule17,atom_17_3,3).
atom_coordinate_x(atom_17_3,4.6084).
atom_coordinate_y(atom_17_3,-1.9980).
atom_coordinate_z(atom_17_3,0.0000).
atom_symbol(atom_17_3,c).
mass_difference(atom_17_3,0).
charge(atom_17_3,0).
atom_atom_mapping_number(atom_17_3,0).
is_atom(atom_17_4).
atom_number(molecule17,atom_17_4,4).
atom_coordinate_x(atom_17_4,5.7524).
atom_coordinate_y(atom_17_4,-2.6587).
atom_coordinate_z(atom_17_4,0.0000).
atom_symbol(atom_17_4,o).
mass_difference(atom_17_4,0).
charge(atom_17_4,0).
atom_atom_mapping_number(atom_17_4,0).
is_atom(atom_17_5).
atom_number(molecule17,atom_17_5,5).
atom_coordinate_x(atom_17_5,3.4482).
atom_coordinate_y(atom_17_5,-2.6587).
atom_coordinate_z(atom_17_5,0.0000).
atom_symbol(atom_17_5,c).
mass_difference(atom_17_5,0).
charge(atom_17_5,0).
atom_atom_mapping_number(atom_17_5,0).
is_atom(atom_17_6).
atom_number(molecule17,atom_17_6,6).
atom_coordinate_x(atom_17_6,3.4482).
atom_coordinate_y(atom_17_6,-3.9961).
atom_coordinate_z(atom_17_6,0.0000).
atom_symbol(atom_17_6,o).
mass_difference(atom_17_6,0).
charge(atom_17_6,0).
atom_atom_mapping_number(atom_17_6,0).
is_atom(atom_17_7).
atom_number(molecule17,atom_17_7,7).
atom_coordinate_x(atom_17_7,2.3042).
atom_coordinate_y(atom_17_7,-1.9980).
atom_coordinate_z(atom_17_7,0.0000).
atom_symbol(atom_17_7,c).
mass_difference(atom_17_7,0).
charge(atom_17_7,0).
atom_atom_mapping_number(atom_17_7,0).
is_atom(atom_17_8).
atom_number(molecule17,atom_17_8,8).
atom_coordinate_x(atom_17_8,1.1440).
atom_coordinate_y(atom_17_8,-2.6587).
atom_coordinate_z(atom_17_8,0.0000).
atom_symbol(atom_17_8,o).
mass_difference(atom_17_8,0).
charge(atom_17_8,0).
atom_atom_mapping_number(atom_17_8,0).
is_atom(atom_17_9).
atom_number(molecule17,atom_17_9,9).
atom_coordinate_x(atom_17_9,2.3042).
atom_coordinate_y(atom_17_9,-0.6768).
atom_coordinate_z(atom_17_9,0.0000).
atom_symbol(atom_17_9,c).
mass_difference(atom_17_9,0).
charge(atom_17_9,0).
atom_atom_mapping_number(atom_17_9,0).
is_atom(atom_17_10).
atom_number(molecule17,atom_17_10,10).
atom_coordinate_x(atom_17_10,3.4482).
atom_coordinate_y(atom_17_10,0.0000).
atom_coordinate_z(atom_17_10,0.0000).
atom_symbol(atom_17_10,o).
mass_difference(atom_17_10,0).
charge(atom_17_10,0).
atom_atom_mapping_number(atom_17_10,0).
is_atom(atom_17_11).
atom_number(molecule17,atom_17_11,11).
atom_coordinate_x(atom_17_11,1.1440).
atom_coordinate_y(atom_17_11,0.0000).
atom_coordinate_z(atom_17_11,0.0000).
atom_symbol(atom_17_11,c).
mass_difference(atom_17_11,0).
charge(atom_17_11,0).
atom_atom_mapping_number(atom_17_11,0).
is_atom(atom_17_12).
atom_number(molecule17,atom_17_12,12).
atom_coordinate_x(atom_17_12,0.0000).
atom_coordinate_y(atom_17_12,-0.6768).
atom_coordinate_z(atom_17_12,0.0000).
atom_symbol(atom_17_12,o).
mass_difference(atom_17_12,0).
charge(atom_17_12,0).
atom_atom_mapping_number(atom_17_12,0).
is_atom(atom_17_13).
atom_number(molecule17,atom_17_13,13).
atom_coordinate_x(atom_17_13,9.2006).
atom_coordinate_y(atom_17_13,-0.6768).
atom_coordinate_z(atom_17_13,0.0000).
atom_symbol(atom_17_13,c).
mass_difference(atom_17_13,0).
charge(atom_17_13,0).
atom_atom_mapping_number(atom_17_13,0).
is_atom(atom_17_14).
atom_number(molecule17,atom_17_14,14).
atom_coordinate_x(atom_17_14,10.3607).
atom_coordinate_y(atom_17_14,0.0000).
atom_coordinate_z(atom_17_14,0.0000).
atom_symbol(atom_17_14,o).
mass_difference(atom_17_14,0).
charge(atom_17_14,0).
atom_atom_mapping_number(atom_17_14,0).
is_atom(atom_17_15).
atom_number(molecule17,atom_17_15,15).
atom_coordinate_x(atom_17_15,9.2006).
atom_coordinate_y(atom_17_15,-1.9980).
atom_coordinate_z(atom_17_15,0.0000).
atom_symbol(atom_17_15,c).
mass_difference(atom_17_15,0).
charge(atom_17_15,0).
atom_atom_mapping_number(atom_17_15,0).
is_atom(atom_17_16).
atom_number(molecule17,atom_17_16,16).
atom_coordinate_x(atom_17_16,10.3607).
atom_coordinate_y(atom_17_16,-2.6587).
atom_coordinate_z(atom_17_16,0.0000).
atom_symbol(atom_17_16,c).
mass_difference(atom_17_16,0).
charge(atom_17_16,0).
atom_atom_mapping_number(atom_17_16,0).
is_atom(atom_17_17).
atom_number(molecule17,atom_17_17,17).
atom_coordinate_x(atom_17_17,11.5048).
atom_coordinate_y(atom_17_17,-1.9980).
atom_coordinate_z(atom_17_17,0.0000).
atom_symbol(atom_17_17,c).
mass_difference(atom_17_17,0).
charge(atom_17_17,0).
atom_atom_mapping_number(atom_17_17,0).
is_atom(atom_17_18).
atom_number(molecule17,atom_17_18,18).
atom_coordinate_x(atom_17_18,11.5048).
atom_coordinate_y(atom_17_18,-0.6768).
atom_coordinate_z(atom_17_18,0.0000).
atom_symbol(atom_17_18,c).
mass_difference(atom_17_18,0).
charge(atom_17_18,0).
atom_atom_mapping_number(atom_17_18,0).
is_atom(atom_17_19).
atom_number(molecule17,atom_17_19,19).
atom_coordinate_x(atom_17_19,8.0566).
atom_coordinate_y(atom_17_19,0.0000).
atom_coordinate_z(atom_17_19,0.0000).
atom_symbol(atom_17_19,c).
mass_difference(atom_17_19,0).
charge(atom_17_19,0).
atom_atom_mapping_number(atom_17_19,0).
is_atom(atom_17_20).
atom_number(molecule17,atom_17_20,20).
atom_coordinate_x(atom_17_20,8.0566).
atom_coordinate_y(atom_17_20,-2.6587).
atom_coordinate_z(atom_17_20,0.0000).
atom_symbol(atom_17_20,c).
mass_difference(atom_17_20,0).
charge(atom_17_20,0).
atom_atom_mapping_number(atom_17_20,0).
is_atom(atom_17_21).
atom_number(molecule17,atom_17_21,21).
atom_coordinate_x(atom_17_21,6.9125).
atom_coordinate_y(atom_17_21,-1.9980).
atom_coordinate_z(atom_17_21,0.0000).
atom_symbol(atom_17_21,c).
mass_difference(atom_17_21,0).
charge(atom_17_21,0).
atom_atom_mapping_number(atom_17_21,0).
is_atom(atom_17_22).
atom_number(molecule17,atom_17_22,22).
atom_coordinate_x(atom_17_22,6.9125).
atom_coordinate_y(atom_17_22,-0.6768).
atom_coordinate_z(atom_17_22,0.0000).
atom_symbol(atom_17_22,c).
mass_difference(atom_17_22,0).
charge(atom_17_22,0).
atom_atom_mapping_number(atom_17_22,0).
is_atom(atom_17_23).
atom_number(molecule17,atom_17_23,23).
atom_coordinate_x(atom_17_23,8.0566).
atom_coordinate_y(atom_17_23,-3.9961).
atom_coordinate_z(atom_17_23,0.0000).
atom_symbol(atom_17_23,o).
mass_difference(atom_17_23,0).
charge(atom_17_23,0).
atom_atom_mapping_number(atom_17_23,0).
is_atom(atom_17_24).
atom_number(molecule17,atom_17_24,24).
atom_coordinate_x(atom_17_24,12.6649).
atom_coordinate_y(atom_17_24,-2.6587).
atom_coordinate_z(atom_17_24,0.0000).
atom_symbol(atom_17_24,c).
mass_difference(atom_17_24,0).
charge(atom_17_24,0).
atom_atom_mapping_number(atom_17_24,0).
is_atom(atom_17_25).
atom_number(molecule17,atom_17_25,25).
atom_coordinate_x(atom_17_25,13.8090).
atom_coordinate_y(atom_17_25,-1.9980).
atom_coordinate_z(atom_17_25,0.0000).
atom_symbol(atom_17_25,c).
mass_difference(atom_17_25,0).
charge(atom_17_25,0).
atom_atom_mapping_number(atom_17_25,0).
is_atom(atom_17_26).
atom_number(molecule17,atom_17_26,26).
atom_coordinate_x(atom_17_26,12.6649).
atom_coordinate_y(atom_17_26,-3.9961).
atom_coordinate_z(atom_17_26,0.0000).
atom_symbol(atom_17_26,c).
mass_difference(atom_17_26,0).
charge(atom_17_26,0).
atom_atom_mapping_number(atom_17_26,0).
is_atom(atom_17_27).
atom_number(molecule17,atom_17_27,27).
atom_coordinate_x(atom_17_27,14.9691).
atom_coordinate_y(atom_17_27,-2.6587).
atom_coordinate_z(atom_17_27,0.0000).
atom_symbol(atom_17_27,c).
mass_difference(atom_17_27,0).
charge(atom_17_27,0).
atom_atom_mapping_number(atom_17_27,0).
is_atom(atom_17_28).
atom_number(molecule17,atom_17_28,28).
atom_coordinate_x(atom_17_28,13.8090).
atom_coordinate_y(atom_17_28,-4.6567).
atom_coordinate_z(atom_17_28,0.0000).
atom_symbol(atom_17_28,c).
mass_difference(atom_17_28,0).
charge(atom_17_28,0).
atom_atom_mapping_number(atom_17_28,0).
is_atom(atom_17_29).
atom_number(molecule17,atom_17_29,29).
atom_coordinate_x(atom_17_29,14.9691).
atom_coordinate_y(atom_17_29,-3.9961).
atom_coordinate_z(atom_17_29,0.0000).
atom_symbol(atom_17_29,c).
mass_difference(atom_17_29,0).
charge(atom_17_29,0).
atom_atom_mapping_number(atom_17_29,0).
is_atom(atom_17_30).
atom_number(molecule17,atom_17_30,30).
atom_coordinate_x(atom_17_30,16.1131).
atom_coordinate_y(atom_17_30,-4.6567).
atom_coordinate_z(atom_17_30,0.0000).
atom_symbol(atom_17_30,o).
mass_difference(atom_17_30,0).
charge(atom_17_30,0).
atom_atom_mapping_number(atom_17_30,0).
is_atom(atom_17_31).
atom_number(molecule17,atom_17_31,31).
atom_coordinate_x(atom_17_31,10.3607).
atom_coordinate_y(atom_17_31,-3.9961).
atom_coordinate_z(atom_17_31,0.0000).
atom_symbol(atom_17_31,o).
mass_difference(atom_17_31,0).
charge(atom_17_31,0).
atom_atom_mapping_number(atom_17_31,0).
dsstox_rid(molecule17,22324).
dsstox_cid(molecule17,2324).
dsstox_generic_sid(molecule17,22324).
% conste12dd6ea292285000e60efd4aa6616e18c630d6b46b7b85e993aa5c6 --> 17_NCTRER_v4b
dsstox_fileid(molecule17,conste12dd6ea292285000e60efd4aa6616e18c630d6b46b7b85e993aa5c6).
structure_formula(molecule17,c21h20o10).
structure_molecularweight(molecule17,432.383).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule17,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule17,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule17,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule17,genistin).
% const12bbb05b3d5725b5f414a9f85aa37680d761e17e8c0c83a303cb7bfe --> 529-59-9
testsubstance_casrn(molecule17,const12bbb05b3d5725b5f414a9f85aa37680d761e17e8c0c83a303cb7bfe).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule17,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule17,stereochem).
% constd96bf1549964e19f37ebe9bec66a84ac48fb9842e7a0ac3c17bd26d1 --> 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside
structure_chemicalname_iupac(molecule17,constd96bf1549964e19f37ebe9bec66a84ac48fb9842e7a0ac3c17bd26d1).
% constdb6196bb5450ae3aa64d40e1e89762d31d5610913dbf5d54aa068ab1 --> O[C@H]1[C@H](OC3=CC2=C(C(O)=C3)C(C(C4=CC=C(O)C=C4)=CO2)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
structure_smiles(molecule17,constdb6196bb5450ae3aa64d40e1e89762d31d5610913dbf5d54aa068ab1).
% constdb6196bb5450ae3aa64d40e1e89762d31d5610913dbf5d54aa068ab1 --> O[C@H]1[C@H](OC3=CC2=C(C(O)=C3)C(C(C4=CC=C(O)C=C4)=CO2)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
structure_parent_smiles(molecule17,constdb6196bb5450ae3aa64d40e1e89762d31d5610913dbf5d54aa068ab1).
% const8a7786ce07ff855ef929d5ed2bbd0d3d585245ca3daca469d2d9acff --> InChI=1/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
structure_inchi(molecule17,const8a7786ce07ff855ef929d5ed2bbd0d3d585245ca3daca469d2d9acff).
% const0314565fb9f9880ebe783036144dbda1906415c5ff02b3762c71683e --> ZCOLJUOHXJRHDI-CMWLGVBABE
structure_inchikey(molecule17,const0314565fb9f9880ebe783036144dbda1906415c5ff02b3762c71683e).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule17,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule17,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule17,rat).
% const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426 --> Phytoestrogens Isoflavones
chemclass_erb(molecule17,const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426).
er_rba(molecule17,0).
log_er_rba(molecule17,-10000).
mean_er_rba_chemclass(molecule17,0.019).
f1_ring(molecule17,1).
f2_aromaticring(molecule17,1).
f3_phenolicring(molecule17,1).
f4_heteroatom(molecule17,0).
f5_phenol3nphenyl(molecule17,1).
f6_otherkeyfeatures(molecule17,0).
logp(molecule17,0.83).
number_of_atoms(molecule18,19).
number_of_bonds(molecule18,20).
number_of_atom_lists(molecule18,0).
has_binding_with(atom_18_1,atom_18_2).
first_bound_atom(bond380,atom_18_1).
second_bound_atom(bond380,atom_18_2).
single_bond(bond380).
non_stereo_bond(bond380).
either_ring_or_chain_topology(bond380).
unmarked(bond380).
has_binding_with(atom_18_1,atom_18_17).
first_bound_atom(bond381,atom_18_1).
second_bound_atom(bond381,atom_18_17).
single_bond(bond381).
non_stereo_bond(bond381).
either_ring_or_chain_topology(bond381).
unmarked(bond381).
has_binding_with(atom_18_1,atom_18_18).
first_bound_atom(bond382,atom_18_1).
second_bound_atom(bond382,atom_18_18).
single_bond(bond382).
non_stereo_bond(bond382).
either_ring_or_chain_topology(bond382).
unmarked(bond382).
has_binding_with(atom_18_1,atom_18_19).
first_bound_atom(bond383,atom_18_1).
second_bound_atom(bond383,atom_18_19).
single_bond(bond383).
non_stereo_bond(bond383).
either_ring_or_chain_topology(bond383).
unmarked(bond383).
has_binding_with(atom_18_2,atom_18_3).
first_bound_atom(bond384,atom_18_2).
second_bound_atom(bond384,atom_18_3).
single_bond(bond384).
non_stereo_bond(bond384).
either_ring_or_chain_topology(bond384).
unmarked(bond384).
has_binding_with(atom_18_2,atom_18_10).
first_bound_atom(bond385,atom_18_2).
second_bound_atom(bond385,atom_18_10).
single_bond(bond385).
non_stereo_bond(bond385).
either_ring_or_chain_topology(bond385).
unmarked(bond385).
has_binding_with(atom_18_3,atom_18_4).
first_bound_atom(bond386,atom_18_3).
second_bound_atom(bond386,atom_18_4).
single_bond(bond386).
non_stereo_bond(bond386).
either_ring_or_chain_topology(bond386).
unmarked(bond386).
has_binding_with(atom_18_3,atom_18_8).
first_bound_atom(bond387,atom_18_3).
second_bound_atom(bond387,atom_18_8).
double_bond(bond387).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond387).
either_ring_or_chain_topology(bond387).
unmarked(bond387).
has_binding_with(atom_18_4,atom_18_5).
first_bound_atom(bond388,atom_18_4).
second_bound_atom(bond388,atom_18_5).
double_bond(bond388).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond388).
either_ring_or_chain_topology(bond388).
unmarked(bond388).
has_binding_with(atom_18_5,atom_18_6).
first_bound_atom(bond389,atom_18_5).
second_bound_atom(bond389,atom_18_6).
single_bond(bond389).
non_stereo_bond(bond389).
either_ring_or_chain_topology(bond389).
unmarked(bond389).
has_binding_with(atom_18_6,atom_18_7).
first_bound_atom(bond390,atom_18_6).
second_bound_atom(bond390,atom_18_7).
double_bond(bond390).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond390).
either_ring_or_chain_topology(bond390).
unmarked(bond390).
has_binding_with(atom_18_6,atom_18_9).
first_bound_atom(bond391,atom_18_6).
second_bound_atom(bond391,atom_18_9).
single_bond(bond391).
non_stereo_bond(bond391).
either_ring_or_chain_topology(bond391).
unmarked(bond391).
has_binding_with(atom_18_7,atom_18_8).
first_bound_atom(bond392,atom_18_7).
second_bound_atom(bond392,atom_18_8).
single_bond(bond392).
non_stereo_bond(bond392).
either_ring_or_chain_topology(bond392).
unmarked(bond392).
has_binding_with(atom_18_10,atom_18_11).
first_bound_atom(bond393,atom_18_10).
second_bound_atom(bond393,atom_18_11).
single_bond(bond393).
non_stereo_bond(bond393).
either_ring_or_chain_topology(bond393).
unmarked(bond393).
has_binding_with(atom_18_10,atom_18_15).
first_bound_atom(bond394,atom_18_10).
second_bound_atom(bond394,atom_18_15).
double_bond(bond394).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond394).
either_ring_or_chain_topology(bond394).
unmarked(bond394).
has_binding_with(atom_18_11,atom_18_12).
first_bound_atom(bond395,atom_18_11).
second_bound_atom(bond395,atom_18_12).
double_bond(bond395).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond395).
either_ring_or_chain_topology(bond395).
unmarked(bond395).
has_binding_with(atom_18_12,atom_18_13).
first_bound_atom(bond396,atom_18_12).
second_bound_atom(bond396,atom_18_13).
single_bond(bond396).
non_stereo_bond(bond396).
either_ring_or_chain_topology(bond396).
unmarked(bond396).
has_binding_with(atom_18_13,atom_18_14).
first_bound_atom(bond397,atom_18_13).
second_bound_atom(bond397,atom_18_14).
double_bond(bond397).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond397).
either_ring_or_chain_topology(bond397).
unmarked(bond397).
has_binding_with(atom_18_13,atom_18_16).
first_bound_atom(bond398,atom_18_13).
second_bound_atom(bond398,atom_18_16).
single_bond(bond398).
non_stereo_bond(bond398).
either_ring_or_chain_topology(bond398).
unmarked(bond398).
has_binding_with(atom_18_14,atom_18_15).
first_bound_atom(bond399,atom_18_14).
second_bound_atom(bond399,atom_18_15).
single_bond(bond399).
non_stereo_bond(bond399).
either_ring_or_chain_topology(bond399).
unmarked(bond399).
is_atom(atom_18_1).
atom_number(molecule18,atom_18_1,1).
atom_coordinate_x(atom_18_1,4.6068).
atom_coordinate_y(atom_18_1,-1.3268).
atom_coordinate_z(atom_18_1,0.0000).
atom_symbol(atom_18_1,c).
mass_difference(atom_18_1,0).
charge(atom_18_1,0).
atom_atom_mapping_number(atom_18_1,0).
is_atom(atom_18_2).
atom_number(molecule18,atom_18_2,2).
atom_coordinate_x(atom_18_2,4.6068).
atom_coordinate_y(atom_18_2,-2.6535).
atom_coordinate_z(atom_18_2,0.0000).
atom_symbol(atom_18_2,c).
mass_difference(atom_18_2,0).
charge(atom_18_2,0).
atom_atom_mapping_number(atom_18_2,0).
is_atom(atom_18_3).
atom_number(molecule18,atom_18_3,3).
atom_coordinate_x(atom_18_3,5.7585).
atom_coordinate_y(atom_18_3,-3.3169).
atom_coordinate_z(atom_18_3,0.0000).
atom_symbol(atom_18_3,c).
mass_difference(atom_18_3,0).
charge(atom_18_3,0).
atom_atom_mapping_number(atom_18_3,0).
is_atom(atom_18_4).
atom_number(molecule18,atom_18_4,4).
atom_coordinate_x(atom_18_4,6.9102).
atom_coordinate_y(atom_18_4,-2.6535).
atom_coordinate_z(atom_18_4,0.0000).
atom_symbol(atom_18_4,c).
mass_difference(atom_18_4,0).
charge(atom_18_4,0).
atom_atom_mapping_number(atom_18_4,0).
is_atom(atom_18_5).
atom_number(molecule18,atom_18_5,5).
atom_coordinate_x(atom_18_5,8.0619).
atom_coordinate_y(atom_18_5,-3.3169).
atom_coordinate_z(atom_18_5,0.0000).
atom_symbol(atom_18_5,c).
mass_difference(atom_18_5,0).
charge(atom_18_5,0).
atom_atom_mapping_number(atom_18_5,0).
is_atom(atom_18_6).
atom_number(molecule18,atom_18_6,6).
atom_coordinate_x(atom_18_6,8.0619).
atom_coordinate_y(atom_18_6,-4.6529).
atom_coordinate_z(atom_18_6,0.0000).
atom_symbol(atom_18_6,c).
mass_difference(atom_18_6,0).
charge(atom_18_6,0).
atom_atom_mapping_number(atom_18_6,0).
is_atom(atom_18_7).
atom_number(molecule18,atom_18_7,7).
atom_coordinate_x(atom_18_7,6.9102).
atom_coordinate_y(atom_18_7,-5.3162).
atom_coordinate_z(atom_18_7,0.0000).
atom_symbol(atom_18_7,c).
mass_difference(atom_18_7,0).
charge(atom_18_7,0).
atom_atom_mapping_number(atom_18_7,0).
is_atom(atom_18_8).
atom_number(molecule18,atom_18_8,8).
atom_coordinate_x(atom_18_8,5.7585).
atom_coordinate_y(atom_18_8,-4.6529).
atom_coordinate_z(atom_18_8,0.0000).
atom_symbol(atom_18_8,c).
mass_difference(atom_18_8,0).
charge(atom_18_8,0).
atom_atom_mapping_number(atom_18_8,0).
is_atom(atom_18_9).
atom_number(molecule18,atom_18_9,9).
atom_coordinate_x(atom_18_9,9.2136).
atom_coordinate_y(atom_18_9,-5.3162).
atom_coordinate_z(atom_18_9,0.0000).
atom_symbol(atom_18_9,o).
mass_difference(atom_18_9,0).
charge(atom_18_9,0).
atom_atom_mapping_number(atom_18_9,0).
is_atom(atom_18_10).
atom_number(molecule18,atom_18_10,10).
atom_coordinate_x(atom_18_10,3.4551).
atom_coordinate_y(atom_18_10,-3.3169).
atom_coordinate_z(atom_18_10,0.0000).
atom_symbol(atom_18_10,c).
mass_difference(atom_18_10,0).
charge(atom_18_10,0).
atom_atom_mapping_number(atom_18_10,0).
is_atom(atom_18_11).
atom_number(molecule18,atom_18_11,11).
atom_coordinate_x(atom_18_11,3.4551).
atom_coordinate_y(atom_18_11,-4.6529).
atom_coordinate_z(atom_18_11,0.0000).
atom_symbol(atom_18_11,c).
mass_difference(atom_18_11,0).
charge(atom_18_11,0).
atom_atom_mapping_number(atom_18_11,0).
is_atom(atom_18_12).
atom_number(molecule18,atom_18_12,12).
atom_coordinate_x(atom_18_12,2.3034).
atom_coordinate_y(atom_18_12,-5.3162).
atom_coordinate_z(atom_18_12,0.0000).
atom_symbol(atom_18_12,c).
mass_difference(atom_18_12,0).
charge(atom_18_12,0).
atom_atom_mapping_number(atom_18_12,0).
is_atom(atom_18_13).
atom_number(molecule18,atom_18_13,13).
atom_coordinate_x(atom_18_13,1.1517).
atom_coordinate_y(atom_18_13,-4.6529).
atom_coordinate_z(atom_18_13,0.0000).
atom_symbol(atom_18_13,c).
mass_difference(atom_18_13,0).
charge(atom_18_13,0).
atom_atom_mapping_number(atom_18_13,0).
is_atom(atom_18_14).
atom_number(molecule18,atom_18_14,14).
atom_coordinate_x(atom_18_14,1.1517).
atom_coordinate_y(atom_18_14,-3.3169).
atom_coordinate_z(atom_18_14,0.0000).
atom_symbol(atom_18_14,c).
mass_difference(atom_18_14,0).
charge(atom_18_14,0).
atom_atom_mapping_number(atom_18_14,0).
is_atom(atom_18_15).
atom_number(molecule18,atom_18_15,15).
atom_coordinate_x(atom_18_15,2.3034).
atom_coordinate_y(atom_18_15,-2.6535).
atom_coordinate_z(atom_18_15,0.0000).
atom_symbol(atom_18_15,c).
mass_difference(atom_18_15,0).
charge(atom_18_15,0).
atom_atom_mapping_number(atom_18_15,0).
is_atom(atom_18_16).
atom_number(molecule18,atom_18_16,16).
atom_coordinate_x(atom_18_16,0.0000).
atom_coordinate_y(atom_18_16,-5.3162).
atom_coordinate_z(atom_18_16,0.0000).
atom_symbol(atom_18_16,o).
mass_difference(atom_18_16,0).
charge(atom_18_16,0).
atom_atom_mapping_number(atom_18_16,0).
is_atom(atom_18_17).
atom_number(molecule18,atom_18_17,17).
atom_coordinate_x(atom_18_17,3.2800).
atom_coordinate_y(atom_18_17,-1.3268).
atom_coordinate_z(atom_18_17,0.0000).
atom_symbol(atom_18_17,cl).
mass_difference(atom_18_17,0).
charge(atom_18_17,0).
atom_atom_mapping_number(atom_18_17,0).
is_atom(atom_18_18).
atom_number(molecule18,atom_18_18,18).
atom_coordinate_x(atom_18_18,4.6068).
atom_coordinate_y(atom_18_18,0.0000).
atom_coordinate_z(atom_18_18,0.0000).
atom_symbol(atom_18_18,cl).
mass_difference(atom_18_18,0).
charge(atom_18_18,0).
atom_atom_mapping_number(atom_18_18,0).
is_atom(atom_18_19).
atom_number(molecule18,atom_18_19,19).
atom_coordinate_x(atom_18_19,5.9336).
atom_coordinate_y(atom_18_19,-1.3268).
atom_coordinate_z(atom_18_19,0.0000).
atom_symbol(atom_18_19,cl).
mass_difference(atom_18_19,0).
charge(atom_18_19,0).
atom_atom_mapping_number(atom_18_19,0).
dsstox_rid(molecule18,22325).
dsstox_cid(molecule18,2325).
dsstox_generic_sid(molecule18,22325).
% consta8ba6e187fcc7adf63b926610fe581d9c81d43c3ecb9c08e3d1bedeb --> 18_NCTRER_v4b
dsstox_fileid(molecule18,consta8ba6e187fcc7adf63b926610fe581d9c81d43c3ecb9c08e3d1bedeb).
structure_formula(molecule18,c14h11cl3o2).
structure_molecularweight(molecule18,317.5949).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule18,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule18,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule18,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule18,hpte).
% const5216e655b83824333ebcb6ac7568f1c1b17462634dd18f0b3eb0a45d --> 2971-36-0
testsubstance_casrn(molecule18,const5216e655b83824333ebcb6ac7568f1c1b17462634dd18f0b3eb0a45d).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule18,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const3fae7a123be2579dafea71356bb4cef63105ff495ab1f520a5ac8cb7 --> 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol
structure_chemicalname_iupac(molecule18,const3fae7a123be2579dafea71356bb4cef63105ff495ab1f520a5ac8cb7).
% constb4b12f199d11de8217583d7dd91da8e89b42e17914a98d0bb9081af0 --> C(C(C1C=CC(=CC=1)O)C2C=CC(=CC=2)O)(Cl)(Cl)Cl
structure_smiles(molecule18,constb4b12f199d11de8217583d7dd91da8e89b42e17914a98d0bb9081af0).
% constb4b12f199d11de8217583d7dd91da8e89b42e17914a98d0bb9081af0 --> C(C(C1C=CC(=CC=1)O)C2C=CC(=CC=2)O)(Cl)(Cl)Cl
structure_parent_smiles(molecule18,constb4b12f199d11de8217583d7dd91da8e89b42e17914a98d0bb9081af0).
% constc84c1884a91d64ca849f20d91d3e0a8fcb71911d3b332404df051418 --> InChI=1/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H
structure_inchi(molecule18,constc84c1884a91d64ca849f20d91d3e0a8fcb71911d3b332404df051418).
% const1b12c5f80bd84f2ceae4ea18777bea87877818f73274f0c84f431e51 --> IUGDILGOLSSKNE-UHFFFAOYAH
structure_inchikey(molecule18,const1b12c5f80bd84f2ceae4ea18777bea87877818f73274f0c84f431e51).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule18,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule18,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule18,rat).
% const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf --> Diphenylmethanes DDTs
chemclass_erb(molecule18,const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf).
er_rba(molecule18,0.2512).
log_er_rba(molecule18,-0.6).
mean_er_rba_chemclass(molecule18,0.0087).
f1_ring(molecule18,1).
f2_aromaticring(molecule18,1).
f3_phenolicring(molecule18,1).
f4_heteroatom(molecule18,0).
f5_phenol3nphenyl(molecule18,1).
f6_otherkeyfeatures(molecule18,0).
logp(molecule18,4.55).
number_of_atoms(molecule19,43).
number_of_bonds(molecule19,47).
number_of_atom_lists(molecule19,0).
has_binding_with(atom_19_1,atom_19_2).
first_bound_atom(bond400,atom_19_1).
second_bound_atom(bond400,atom_19_2).
double_bond(bond400).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond400).
either_ring_or_chain_topology(bond400).
unmarked(bond400).
has_binding_with(atom_19_1,atom_19_10).
first_bound_atom(bond401,atom_19_1).
second_bound_atom(bond401,atom_19_10).
single_bond(bond401).
non_stereo_bond(bond401).
either_ring_or_chain_topology(bond401).
unmarked(bond401).
has_binding_with(atom_19_1,atom_19_36).
first_bound_atom(bond402,atom_19_1).
second_bound_atom(bond402,atom_19_36).
single_bond(bond402).
non_stereo_bond(bond402).
either_ring_or_chain_topology(bond402).
unmarked(bond402).
has_binding_with(atom_19_2,atom_19_3).
first_bound_atom(bond403,atom_19_2).
second_bound_atom(bond403,atom_19_3).
single_bond(bond403).
non_stereo_bond(bond403).
either_ring_or_chain_topology(bond403).
unmarked(bond403).
has_binding_with(atom_19_2,atom_19_14).
first_bound_atom(bond404,atom_19_2).
second_bound_atom(bond404,atom_19_14).
single_bond(bond404).
non_stereo_bond(bond404).
either_ring_or_chain_topology(bond404).
unmarked(bond404).
has_binding_with(atom_19_3,atom_19_4).
first_bound_atom(bond405,atom_19_3).
second_bound_atom(bond405,atom_19_4).
single_bond(bond405).
non_stereo_bond(bond405).
either_ring_or_chain_topology(bond405).
unmarked(bond405).
has_binding_with(atom_19_3,atom_19_13).
first_bound_atom(bond406,atom_19_3).
second_bound_atom(bond406,atom_19_13).
double_bond(bond406).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond406).
either_ring_or_chain_topology(bond406).
unmarked(bond406).
has_binding_with(atom_19_4,atom_19_5).
first_bound_atom(bond407,atom_19_4).
second_bound_atom(bond407,atom_19_5).
single_bond(bond407).
non_stereo_bond(bond407).
either_ring_or_chain_topology(bond407).
unmarked(bond407).
has_binding_with(atom_19_4,atom_19_9).
first_bound_atom(bond408,atom_19_4).
second_bound_atom(bond408,atom_19_9).
double_bond(bond408).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond408).
either_ring_or_chain_topology(bond408).
unmarked(bond408).
has_binding_with(atom_19_5,atom_19_6).
first_bound_atom(bond409,atom_19_5).
second_bound_atom(bond409,atom_19_6).
double_bond(bond409).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond409).
either_ring_or_chain_topology(bond409).
unmarked(bond409).
has_binding_with(atom_19_5,atom_19_12).
first_bound_atom(bond410,atom_19_5).
second_bound_atom(bond410,atom_19_12).
single_bond(bond410).
non_stereo_bond(bond410).
either_ring_or_chain_topology(bond410).
unmarked(bond410).
has_binding_with(atom_19_6,atom_19_7).
first_bound_atom(bond411,atom_19_6).
second_bound_atom(bond411,atom_19_7).
single_bond(bond411).
non_stereo_bond(bond411).
either_ring_or_chain_topology(bond411).
unmarked(bond411).
has_binding_with(atom_19_7,atom_19_8).
first_bound_atom(bond412,atom_19_7).
second_bound_atom(bond412,atom_19_8).
double_bond(bond412).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond412).
either_ring_or_chain_topology(bond412).
unmarked(bond412).
has_binding_with(atom_19_7,atom_19_11).
first_bound_atom(bond413,atom_19_7).
second_bound_atom(bond413,atom_19_11).
single_bond(bond413).
non_stereo_bond(bond413).
either_ring_or_chain_topology(bond413).
unmarked(bond413).
has_binding_with(atom_19_8,atom_19_9).
first_bound_atom(bond414,atom_19_8).
second_bound_atom(bond414,atom_19_9).
single_bond(bond414).
non_stereo_bond(bond414).
either_ring_or_chain_topology(bond414).
unmarked(bond414).
has_binding_with(atom_19_9,atom_19_10).
first_bound_atom(bond415,atom_19_9).
second_bound_atom(bond415,atom_19_10).
single_bond(bond415).
non_stereo_bond(bond415).
either_ring_or_chain_topology(bond415).
unmarked(bond415).
has_binding_with(atom_19_15,atom_19_14).
first_bound_atom(bond416,atom_19_15).
second_bound_atom(bond416,atom_19_14).
single_bond(bond416).
single_bond_up_stereochemistry(bond416).
either_ring_or_chain_topology(bond416).
unmarked(bond416).
has_binding_with(atom_19_15,atom_19_16).
first_bound_atom(bond417,atom_19_15).
second_bound_atom(bond417,atom_19_16).
single_bond(bond417).
non_stereo_bond(bond417).
either_ring_or_chain_topology(bond417).
unmarked(bond417).
has_binding_with(atom_19_15,atom_19_33).
first_bound_atom(bond418,atom_19_15).
second_bound_atom(bond418,atom_19_33).
single_bond(bond418).
non_stereo_bond(bond418).
either_ring_or_chain_topology(bond418).
unmarked(bond418).
has_binding_with(atom_19_16,atom_19_17).
first_bound_atom(bond419,atom_19_16).
second_bound_atom(bond419,atom_19_17).
single_bond(bond419).
non_stereo_bond(bond419).
either_ring_or_chain_topology(bond419).
unmarked(bond419).
has_binding_with(atom_19_17,atom_19_18).
first_bound_atom(bond420,atom_19_17).
second_bound_atom(bond420,atom_19_18).
single_bond(bond420).
single_bond_up_stereochemistry(bond420).
either_ring_or_chain_topology(bond420).
unmarked(bond420).
has_binding_with(atom_19_17,atom_19_30).
first_bound_atom(bond421,atom_19_17).
second_bound_atom(bond421,atom_19_30).
single_bond(bond421).
non_stereo_bond(bond421).
either_ring_or_chain_topology(bond421).
unmarked(bond421).
has_binding_with(atom_19_18,atom_19_19).
first_bound_atom(bond422,atom_19_18).
second_bound_atom(bond422,atom_19_19).
single_bond(bond422).
non_stereo_bond(bond422).
either_ring_or_chain_topology(bond422).
unmarked(bond422).
has_binding_with(atom_19_20,atom_19_19).
first_bound_atom(bond423,atom_19_20).
second_bound_atom(bond423,atom_19_19).
single_bond(bond423).
single_bond_up_stereochemistry(bond423).
either_ring_or_chain_topology(bond423).
unmarked(bond423).
has_binding_with(atom_19_20,atom_19_21).
first_bound_atom(bond424,atom_19_20).
second_bound_atom(bond424,atom_19_21).
single_bond(bond424).
non_stereo_bond(bond424).
either_ring_or_chain_topology(bond424).
unmarked(bond424).
has_binding_with(atom_19_20,atom_19_26).
first_bound_atom(bond425,atom_19_20).
second_bound_atom(bond425,atom_19_26).
single_bond(bond425).
non_stereo_bond(bond425).
either_ring_or_chain_topology(bond425).
unmarked(bond425).
has_binding_with(atom_19_21,atom_19_22).
first_bound_atom(bond426,atom_19_21).
second_bound_atom(bond426,atom_19_22).
single_bond(bond426).
non_stereo_bond(bond426).
either_ring_or_chain_topology(bond426).
unmarked(bond426).
has_binding_with(atom_19_21,atom_19_29).
first_bound_atom(bond427,atom_19_21).
second_bound_atom(bond427,atom_19_29).
single_bond(bond427).
single_bond_down_stereochemistry(bond427).
either_ring_or_chain_topology(bond427).
unmarked(bond427).
has_binding_with(atom_19_22,atom_19_23).
first_bound_atom(bond428,atom_19_22).
second_bound_atom(bond428,atom_19_23).
single_bond(bond428).
non_stereo_bond(bond428).
either_ring_or_chain_topology(bond428).
unmarked(bond428).
has_binding_with(atom_19_22,atom_19_28).
first_bound_atom(bond429,atom_19_22).
second_bound_atom(bond429,atom_19_28).
single_bond(bond429).
single_bond_down_stereochemistry(bond429).
either_ring_or_chain_topology(bond429).
unmarked(bond429).
has_binding_with(atom_19_23,atom_19_24).
first_bound_atom(bond430,atom_19_23).
second_bound_atom(bond430,atom_19_24).
single_bond(bond430).
single_bond_up_stereochemistry(bond430).
either_ring_or_chain_topology(bond430).
unmarked(bond430).
has_binding_with(atom_19_23,atom_19_25).
first_bound_atom(bond431,atom_19_23).
second_bound_atom(bond431,atom_19_25).
single_bond(bond431).
non_stereo_bond(bond431).
either_ring_or_chain_topology(bond431).
unmarked(bond431).
has_binding_with(atom_19_25,atom_19_26).
first_bound_atom(bond432,atom_19_25).
second_bound_atom(bond432,atom_19_26).
single_bond(bond432).
non_stereo_bond(bond432).
either_ring_or_chain_topology(bond432).
unmarked(bond432).
has_binding_with(atom_19_25,atom_19_27).
first_bound_atom(bond433,atom_19_25).
second_bound_atom(bond433,atom_19_27).
single_bond(bond433).
single_bond_down_stereochemistry(bond433).
either_ring_or_chain_topology(bond433).
unmarked(bond433).
has_binding_with(atom_19_30,atom_19_31).
first_bound_atom(bond434,atom_19_30).
second_bound_atom(bond434,atom_19_31).
single_bond(bond434).
single_bond_down_stereochemistry(bond434).
either_ring_or_chain_topology(bond434).
unmarked(bond434).
has_binding_with(atom_19_30,atom_19_32).
first_bound_atom(bond435,atom_19_30).
second_bound_atom(bond435,atom_19_32).
single_bond(bond435).
non_stereo_bond(bond435).
either_ring_or_chain_topology(bond435).
unmarked(bond435).
has_binding_with(atom_19_32,atom_19_33).
first_bound_atom(bond436,atom_19_32).
second_bound_atom(bond436,atom_19_33).
single_bond(bond436).
non_stereo_bond(bond436).
either_ring_or_chain_topology(bond436).
unmarked(bond436).
has_binding_with(atom_19_32,atom_19_35).
first_bound_atom(bond437,atom_19_32).
second_bound_atom(bond437,atom_19_35).
single_bond(bond437).
single_bond_up_stereochemistry(bond437).
either_ring_or_chain_topology(bond437).
unmarked(bond437).
has_binding_with(atom_19_33,atom_19_34).
first_bound_atom(bond438,atom_19_33).
second_bound_atom(bond438,atom_19_34).
single_bond(bond438).
single_bond_down_stereochemistry(bond438).
either_ring_or_chain_topology(bond438).
unmarked(bond438).
has_binding_with(atom_19_36,atom_19_37).
first_bound_atom(bond439,atom_19_36).
second_bound_atom(bond439,atom_19_37).
double_bond(bond439).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond439).
either_ring_or_chain_topology(bond439).
unmarked(bond439).
has_binding_with(atom_19_36,atom_19_42).
first_bound_atom(bond440,atom_19_36).
second_bound_atom(bond440,atom_19_42).
single_bond(bond440).
non_stereo_bond(bond440).
either_ring_or_chain_topology(bond440).
unmarked(bond440).
has_binding_with(atom_19_37,atom_19_38).
first_bound_atom(bond441,atom_19_37).
second_bound_atom(bond441,atom_19_38).
single_bond(bond441).
non_stereo_bond(bond441).
either_ring_or_chain_topology(bond441).
unmarked(bond441).
has_binding_with(atom_19_38,atom_19_39).
first_bound_atom(bond442,atom_19_38).
second_bound_atom(bond442,atom_19_39).
double_bond(bond442).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond442).
either_ring_or_chain_topology(bond442).
unmarked(bond442).
has_binding_with(atom_19_38,atom_19_43).
first_bound_atom(bond443,atom_19_38).
second_bound_atom(bond443,atom_19_43).
single_bond(bond443).
non_stereo_bond(bond443).
either_ring_or_chain_topology(bond443).
unmarked(bond443).
has_binding_with(atom_19_39,atom_19_40).
first_bound_atom(bond444,atom_19_39).
second_bound_atom(bond444,atom_19_40).
single_bond(bond444).
non_stereo_bond(bond444).
either_ring_or_chain_topology(bond444).
unmarked(bond444).
has_binding_with(atom_19_39,atom_19_41).
first_bound_atom(bond445,atom_19_39).
second_bound_atom(bond445,atom_19_41).
single_bond(bond445).
non_stereo_bond(bond445).
either_ring_or_chain_topology(bond445).
unmarked(bond445).
has_binding_with(atom_19_41,atom_19_42).
first_bound_atom(bond446,atom_19_41).
second_bound_atom(bond446,atom_19_42).
double_bond(bond446).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond446).
either_ring_or_chain_topology(bond446).
unmarked(bond446).
is_atom(atom_19_1).
atom_number(molecule19,atom_19_1,1).
atom_coordinate_x(atom_19_1,4.6024).
atom_coordinate_y(atom_19_1,-11.2995).
atom_coordinate_z(atom_19_1,0.0000).
atom_symbol(atom_19_1,c).
mass_difference(atom_19_1,0).
charge(atom_19_1,0).
atom_atom_mapping_number(atom_19_1,0).
is_atom(atom_19_2).
atom_number(molecule19,atom_19_2,2).
atom_coordinate_x(atom_19_2,4.6024).
atom_coordinate_y(atom_19_2,-9.9693).
atom_coordinate_z(atom_19_2,0.0000).
atom_symbol(atom_19_2,c).
mass_difference(atom_19_2,0).
charge(atom_19_2,0).
atom_atom_mapping_number(atom_19_2,0).
is_atom(atom_19_3).
atom_number(molecule19,atom_19_3,3).
atom_coordinate_x(atom_19_3,5.7644).
atom_coordinate_y(atom_19_3,-9.3118).
atom_coordinate_z(atom_19_3,0.0000).
atom_symbol(atom_19_3,c).
mass_difference(atom_19_3,0).
charge(atom_19_3,0).
atom_atom_mapping_number(atom_19_3,0).
is_atom(atom_19_4).
atom_number(molecule19,atom_19_4,4).
atom_coordinate_x(atom_19_4,6.9112).
atom_coordinate_y(atom_19_4,-9.9693).
atom_coordinate_z(atom_19_4,0.0000).
atom_symbol(atom_19_4,c).
mass_difference(atom_19_4,0).
charge(atom_19_4,0).
atom_atom_mapping_number(atom_19_4,0).
is_atom(atom_19_5).
atom_number(molecule19,atom_19_5,5).
atom_coordinate_x(atom_19_5,8.0580).
atom_coordinate_y(atom_19_5,-9.3118).
atom_coordinate_z(atom_19_5,0.0000).
atom_symbol(atom_19_5,c).
mass_difference(atom_19_5,0).
charge(atom_19_5,0).
atom_atom_mapping_number(atom_19_5,0).
is_atom(atom_19_6).
atom_number(molecule19,atom_19_6,6).
atom_coordinate_x(atom_19_6,9.2048).
atom_coordinate_y(atom_19_6,-9.9693).
atom_coordinate_z(atom_19_6,0.0000).
atom_symbol(atom_19_6,c).
mass_difference(atom_19_6,0).
charge(atom_19_6,0).
atom_atom_mapping_number(atom_19_6,0).
is_atom(atom_19_7).
atom_number(molecule19,atom_19_7,7).
atom_coordinate_x(atom_19_7,9.2048).
atom_coordinate_y(atom_19_7,-11.2995).
atom_coordinate_z(atom_19_7,0.0000).
atom_symbol(atom_19_7,c).
mass_difference(atom_19_7,0).
charge(atom_19_7,0).
atom_atom_mapping_number(atom_19_7,0).
is_atom(atom_19_8).
atom_number(molecule19,atom_19_8,8).
atom_coordinate_x(atom_19_8,8.0580).
atom_coordinate_y(atom_19_8,-11.9723).
atom_coordinate_z(atom_19_8,0.0000).
atom_symbol(atom_19_8,c).
mass_difference(atom_19_8,0).
charge(atom_19_8,0).
atom_atom_mapping_number(atom_19_8,0).
is_atom(atom_19_9).
atom_number(molecule19,atom_19_9,9).
atom_coordinate_x(atom_19_9,6.9112).
atom_coordinate_y(atom_19_9,-11.2995).
atom_coordinate_z(atom_19_9,0.0000).
atom_symbol(atom_19_9,c).
mass_difference(atom_19_9,0).
charge(atom_19_9,0).
atom_atom_mapping_number(atom_19_9,0).
is_atom(atom_19_10).
atom_number(molecule19,atom_19_10,10).
atom_coordinate_x(atom_19_10,5.7644).
atom_coordinate_y(atom_19_10,-11.9723).
atom_coordinate_z(atom_19_10,0.0000).
atom_symbol(atom_19_10,o).
mass_difference(atom_19_10,0).
charge(atom_19_10,0).
atom_atom_mapping_number(atom_19_10,0).
is_atom(atom_19_11).
atom_number(molecule19,atom_19_11,11).
atom_coordinate_x(atom_19_11,10.3668).
atom_coordinate_y(atom_19_11,-11.9723).
atom_coordinate_z(atom_19_11,0.0000).
atom_symbol(atom_19_11,o).
mass_difference(atom_19_11,0).
charge(atom_19_11,0).
atom_atom_mapping_number(atom_19_11,0).
is_atom(atom_19_12).
atom_number(molecule19,atom_19_12,12).
atom_coordinate_x(atom_19_12,8.0580).
atom_coordinate_y(atom_19_12,-7.9815).
atom_coordinate_z(atom_19_12,0.0000).
atom_symbol(atom_19_12,o).
mass_difference(atom_19_12,0).
charge(atom_19_12,0).
atom_atom_mapping_number(atom_19_12,0).
is_atom(atom_19_13).
atom_number(molecule19,atom_19_13,13).
atom_coordinate_x(atom_19_13,5.7644).
atom_coordinate_y(atom_19_13,-7.9815).
atom_coordinate_z(atom_19_13,0.0000).
atom_symbol(atom_19_13,o).
mass_difference(atom_19_13,0).
charge(atom_19_13,0).
atom_atom_mapping_number(atom_19_13,0).
is_atom(atom_19_14).
atom_number(molecule19,atom_19_14,14).
atom_coordinate_x(atom_19_14,3.4556).
atom_coordinate_y(atom_19_14,-9.3118).
atom_coordinate_z(atom_19_14,0.0000).
atom_symbol(atom_19_14,o).
mass_difference(atom_19_14,0).
charge(atom_19_14,0).
atom_atom_mapping_number(atom_19_14,0).
is_atom(atom_19_15).
atom_number(molecule19,atom_19_15,15).
atom_coordinate_x(atom_19_15,3.4556).
atom_coordinate_y(atom_19_15,-7.9815).
atom_coordinate_z(atom_19_15,0.0000).
atom_symbol(atom_19_15,c).
mass_difference(atom_19_15,0).
charge(atom_19_15,0).
atom_atom_mapping_number(atom_19_15,0).
is_atom(atom_19_16).
atom_number(molecule19,atom_19_16,16).
atom_coordinate_x(atom_19_16,4.6024).
atom_coordinate_y(atom_19_16,-7.3088).
atom_coordinate_z(atom_19_16,0.0000).
atom_symbol(atom_19_16,o).
mass_difference(atom_19_16,0).
charge(atom_19_16,0).
atom_atom_mapping_number(atom_19_16,0).
is_atom(atom_19_17).
atom_number(molecule19,atom_19_17,17).
atom_coordinate_x(atom_19_17,4.6024).
atom_coordinate_y(atom_19_17,-5.9785).
atom_coordinate_z(atom_19_17,0.0000).
atom_symbol(atom_19_17,c).
mass_difference(atom_19_17,0).
charge(atom_19_17,0).
atom_atom_mapping_number(atom_19_17,0).
is_atom(atom_19_18).
atom_number(molecule19,atom_19_18,18).
atom_coordinate_x(atom_19_18,5.7644).
atom_coordinate_y(atom_19_18,-5.3210).
atom_coordinate_z(atom_19_18,0.0000).
atom_symbol(atom_19_18,c).
mass_difference(atom_19_18,0).
charge(atom_19_18,0).
atom_atom_mapping_number(atom_19_18,0).
is_atom(atom_19_19).
atom_number(molecule19,atom_19_19,19).
atom_coordinate_x(atom_19_19,5.7644).
atom_coordinate_y(atom_19_19,-3.9908).
atom_coordinate_z(atom_19_19,0.0000).
atom_symbol(atom_19_19,o).
mass_difference(atom_19_19,0).
charge(atom_19_19,0).
atom_atom_mapping_number(atom_19_19,0).
is_atom(atom_19_20).
atom_number(molecule19,atom_19_20,20).
atom_coordinate_x(atom_19_20,6.9112).
atom_coordinate_y(atom_19_20,-3.3180).
atom_coordinate_z(atom_19_20,0.0000).
atom_symbol(atom_19_20,c).
mass_difference(atom_19_20,0).
charge(atom_19_20,0).
atom_atom_mapping_number(atom_19_20,0).
is_atom(atom_19_21).
atom_number(molecule19,atom_19_21,21).
atom_coordinate_x(atom_19_21,6.9112).
atom_coordinate_y(atom_19_21,-1.9877).
atom_coordinate_z(atom_19_21,0.0000).
atom_symbol(atom_19_21,c).
mass_difference(atom_19_21,0).
charge(atom_19_21,0).
atom_atom_mapping_number(atom_19_21,0).
is_atom(atom_19_22).
atom_number(molecule19,atom_19_22,22).
atom_coordinate_x(atom_19_22,8.0580).
atom_coordinate_y(atom_19_22,-1.3303).
atom_coordinate_z(atom_19_22,0.0000).
atom_symbol(atom_19_22,c).
mass_difference(atom_19_22,0).
charge(atom_19_22,0).
atom_atom_mapping_number(atom_19_22,0).
is_atom(atom_19_23).
atom_number(molecule19,atom_19_23,23).
atom_coordinate_x(atom_19_23,9.2048).
atom_coordinate_y(atom_19_23,-1.9877).
atom_coordinate_z(atom_19_23,0.0000).
atom_symbol(atom_19_23,c).
mass_difference(atom_19_23,0).
charge(atom_19_23,0).
atom_atom_mapping_number(atom_19_23,0).
is_atom(atom_19_24).
atom_number(molecule19,atom_19_24,24).
atom_coordinate_x(atom_19_24,10.3668).
atom_coordinate_y(atom_19_24,-1.3303).
atom_coordinate_z(atom_19_24,0.0000).
atom_symbol(atom_19_24,o).
mass_difference(atom_19_24,0).
charge(atom_19_24,0).
atom_atom_mapping_number(atom_19_24,0).
is_atom(atom_19_25).
atom_number(molecule19,atom_19_25,25).
atom_coordinate_x(atom_19_25,9.2048).
atom_coordinate_y(atom_19_25,-3.3180).
atom_coordinate_z(atom_19_25,0.0000).
atom_symbol(atom_19_25,c).
mass_difference(atom_19_25,0).
charge(atom_19_25,0).
atom_atom_mapping_number(atom_19_25,0).
is_atom(atom_19_26).
atom_number(molecule19,atom_19_26,26).
atom_coordinate_x(atom_19_26,8.0580).
atom_coordinate_y(atom_19_26,-3.9908).
atom_coordinate_z(atom_19_26,0.0000).
atom_symbol(atom_19_26,o).
mass_difference(atom_19_26,0).
charge(atom_19_26,0).
atom_atom_mapping_number(atom_19_26,0).
is_atom(atom_19_27).
atom_number(molecule19,atom_19_27,27).
atom_coordinate_x(atom_19_27,10.3668).
atom_coordinate_y(atom_19_27,-3.9908).
atom_coordinate_z(atom_19_27,0.0000).
atom_symbol(atom_19_27,c).
mass_difference(atom_19_27,0).
charge(atom_19_27,0).
atom_atom_mapping_number(atom_19_27,0).
is_atom(atom_19_28).
atom_number(molecule19,atom_19_28,28).
atom_coordinate_x(atom_19_28,8.0580).
atom_coordinate_y(atom_19_28,0.0000).
atom_coordinate_z(atom_19_28,0.0000).
atom_symbol(atom_19_28,o).
mass_difference(atom_19_28,0).
charge(atom_19_28,0).
atom_atom_mapping_number(atom_19_28,0).
is_atom(atom_19_29).
atom_number(molecule19,atom_19_29,29).
atom_coordinate_x(atom_19_29,5.7644).
atom_coordinate_y(atom_19_29,-1.3303).
atom_coordinate_z(atom_19_29,0.0000).
atom_symbol(atom_19_29,o).
mass_difference(atom_19_29,0).
charge(atom_19_29,0).
atom_atom_mapping_number(atom_19_29,0).
is_atom(atom_19_30).
atom_number(molecule19,atom_19_30,30).
atom_coordinate_x(atom_19_30,3.4556).
atom_coordinate_y(atom_19_30,-5.3210).
atom_coordinate_z(atom_19_30,0.0000).
atom_symbol(atom_19_30,c).
mass_difference(atom_19_30,0).
charge(atom_19_30,0).
atom_atom_mapping_number(atom_19_30,0).
is_atom(atom_19_31).
atom_number(molecule19,atom_19_31,31).
atom_coordinate_x(atom_19_31,3.4556).
atom_coordinate_y(atom_19_31,-3.9908).
atom_coordinate_z(atom_19_31,0.0000).
atom_symbol(atom_19_31,o).
mass_difference(atom_19_31,0).
charge(atom_19_31,0).
atom_atom_mapping_number(atom_19_31,0).
is_atom(atom_19_32).
atom_number(molecule19,atom_19_32,32).
atom_coordinate_x(atom_19_32,2.3088).
atom_coordinate_y(atom_19_32,-5.9785).
atom_coordinate_z(atom_19_32,0.0000).
atom_symbol(atom_19_32,c).
mass_difference(atom_19_32,0).
charge(atom_19_32,0).
atom_atom_mapping_number(atom_19_32,0).
is_atom(atom_19_33).
atom_number(molecule19,atom_19_33,33).
atom_coordinate_x(atom_19_33,2.3088).
atom_coordinate_y(atom_19_33,-7.3088).
atom_coordinate_z(atom_19_33,0.0000).
atom_symbol(atom_19_33,c).
mass_difference(atom_19_33,0).
charge(atom_19_33,0).
atom_atom_mapping_number(atom_19_33,0).
is_atom(atom_19_34).
atom_number(molecule19,atom_19_34,34).
atom_coordinate_x(atom_19_34,1.1468).
atom_coordinate_y(atom_19_34,-7.9815).
atom_coordinate_z(atom_19_34,0.0000).
atom_symbol(atom_19_34,o).
mass_difference(atom_19_34,0).
charge(atom_19_34,0).
atom_atom_mapping_number(atom_19_34,0).
is_atom(atom_19_35).
atom_number(molecule19,atom_19_35,35).
atom_coordinate_x(atom_19_35,1.1468).
atom_coordinate_y(atom_19_35,-5.3210).
atom_coordinate_z(atom_19_35,0.0000).
atom_symbol(atom_19_35,o).
mass_difference(atom_19_35,0).
charge(atom_19_35,0).
atom_atom_mapping_number(atom_19_35,0).
is_atom(atom_19_36).
atom_number(molecule19,atom_19_36,36).
atom_coordinate_x(atom_19_36,3.4556).
atom_coordinate_y(atom_19_36,-11.9723).
atom_coordinate_z(atom_19_36,0.0000).
atom_symbol(atom_19_36,c).
mass_difference(atom_19_36,0).
charge(atom_19_36,0).
atom_atom_mapping_number(atom_19_36,0).
is_atom(atom_19_37).
atom_number(molecule19,atom_19_37,37).
atom_coordinate_x(atom_19_37,3.4556).
atom_coordinate_y(atom_19_37,-13.3026).
atom_coordinate_z(atom_19_37,0.0000).
atom_symbol(atom_19_37,c).
mass_difference(atom_19_37,0).
charge(atom_19_37,0).
atom_atom_mapping_number(atom_19_37,0).
is_atom(atom_19_38).
atom_number(molecule19,atom_19_38,38).
atom_coordinate_x(atom_19_38,2.3088).
atom_coordinate_y(atom_19_38,-13.9600).
atom_coordinate_z(atom_19_38,0.0000).
atom_symbol(atom_19_38,c).
mass_difference(atom_19_38,0).
charge(atom_19_38,0).
atom_atom_mapping_number(atom_19_38,0).
is_atom(atom_19_39).
atom_number(molecule19,atom_19_39,39).
atom_coordinate_x(atom_19_39,1.1468).
atom_coordinate_y(atom_19_39,-13.3026).
atom_coordinate_z(atom_19_39,0.0000).
atom_symbol(atom_19_39,c).
mass_difference(atom_19_39,0).
charge(atom_19_39,0).
atom_atom_mapping_number(atom_19_39,0).
is_atom(atom_19_40).
atom_number(molecule19,atom_19_40,40).
atom_coordinate_x(atom_19_40,0.0000).
atom_coordinate_y(atom_19_40,-13.9600).
atom_coordinate_z(atom_19_40,0.0000).
atom_symbol(atom_19_40,o).
mass_difference(atom_19_40,0).
charge(atom_19_40,0).
atom_atom_mapping_number(atom_19_40,0).
is_atom(atom_19_41).
atom_number(molecule19,atom_19_41,41).
atom_coordinate_x(atom_19_41,1.1468).
atom_coordinate_y(atom_19_41,-11.9723).
atom_coordinate_z(atom_19_41,0.0000).
atom_symbol(atom_19_41,c).
mass_difference(atom_19_41,0).
charge(atom_19_41,0).
atom_atom_mapping_number(atom_19_41,0).
is_atom(atom_19_42).
atom_number(molecule19,atom_19_42,42).
atom_coordinate_x(atom_19_42,2.3088).
atom_coordinate_y(atom_19_42,-11.2995).
atom_coordinate_z(atom_19_42,0.0000).
atom_symbol(atom_19_42,c).
mass_difference(atom_19_42,0).
charge(atom_19_42,0).
atom_atom_mapping_number(atom_19_42,0).
is_atom(atom_19_43).
atom_number(molecule19,atom_19_43,43).
atom_coordinate_x(atom_19_43,2.3088).
atom_coordinate_y(atom_19_43,-15.2903).
atom_coordinate_z(atom_19_43,0.0000).
atom_symbol(atom_19_43,o).
mass_difference(atom_19_43,0).
charge(atom_19_43,0).
atom_atom_mapping_number(atom_19_43,0).
dsstox_rid(molecule19,22326).
dsstox_cid(molecule19,2326).
dsstox_generic_sid(molecule19,22326).
% const2f7d2ce663322dc888ece4fa63ebc8c8946169e8ca95e56bc8abf3b8 --> 19_NCTRER_v4b
dsstox_fileid(molecule19,const2f7d2ce663322dc888ece4fa63ebc8c8946169e8ca95e56bc8abf3b8).
structure_formula(molecule19,c27h30o16).
structure_molecularweight(molecule19,610.5244).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule19,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule19,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule19,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule19,rutin).
% const305ba96bb1a25ba3cc8c311d23cb9340e1732302c542bb1208c30761 --> 153-18-4
testsubstance_casrn(molecule19,const305ba96bb1a25ba3cc8c311d23cb9340e1732302c542bb1208c30761).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule19,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule19,stereochem).
% constd3e3ecd7c4b25a9b3b92f47c44b04612e23bbfb2d26743fa0d806b89 --> 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-mannopyranoside
structure_chemicalname_iupac(molecule19,constd3e3ecd7c4b25a9b3b92f47c44b04612e23bbfb2d26743fa0d806b89).
% constcd37d4e71ac823b2ec0f063d0954fd60364311cf1f9e4f921f7d64e4 --> OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O
structure_smiles(molecule19,constcd37d4e71ac823b2ec0f063d0954fd60364311cf1f9e4f921f7d64e4).
% constcd37d4e71ac823b2ec0f063d0954fd60364311cf1f9e4f921f7d64e4 --> OC2=CC1=C(C(O)=C2)C(C(O[C@@H]4O[C@@H]([C@H]([C@H](O)[C@H]4O)O)CO[C@H]3[C@H](O)[C@H](O)[C@H]([C@H](C)O3)O)=C(C5=CC(O)=C(C=C5)O)O1)=O
structure_parent_smiles(molecule19,constcd37d4e71ac823b2ec0f063d0954fd60364311cf1f9e4f921f7d64e4).
% constc69afcaf2de930f79f312a1697d7d48ea1864f056649dd4ae1251480 --> InChI=1/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
structure_inchi(molecule19,constc69afcaf2de930f79f312a1697d7d48ea1864f056649dd4ae1251480).
% conste7aed53a3a1987b26d40527014bf78db4982bb41b424f258d070d4a2 --> IKGXIBQEEMLURG-NVPNHPEKBW
structure_inchikey(molecule19,conste7aed53a3a1987b26d40527014bf78db4982bb41b424f258d070d4a2).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule19,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule19,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule19,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule19,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule19,0.00008).
log_er_rba(molecule19,-4.09).
mean_er_rba_chemclass(molecule19,0.019).
f1_ring(molecule19,1).
f2_aromaticring(molecule19,1).
f3_phenolicring(molecule19,1).
f4_heteroatom(molecule19,0).
f5_phenol3nphenyl(molecule19,1).
f6_otherkeyfeatures(molecule19,0).
logp(molecule19,-1.11).
number_of_atoms(molecule20,18).
number_of_bonds(molecule20,20).
number_of_atom_lists(molecule20,0).
has_binding_with(atom_20_1,atom_20_2).
first_bound_atom(bond447,atom_20_1).
second_bound_atom(bond447,atom_20_2).
double_bond(bond447).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond447).
either_ring_or_chain_topology(bond447).
unmarked(bond447).
has_binding_with(atom_20_1,atom_20_6).
first_bound_atom(bond448,atom_20_1).
second_bound_atom(bond448,atom_20_6).
single_bond(bond448).
non_stereo_bond(bond448).
either_ring_or_chain_topology(bond448).
unmarked(bond448).
has_binding_with(atom_20_2,atom_20_3).
first_bound_atom(bond449,atom_20_2).
second_bound_atom(bond449,atom_20_3).
single_bond(bond449).
non_stereo_bond(bond449).
either_ring_or_chain_topology(bond449).
unmarked(bond449).
has_binding_with(atom_20_3,atom_20_4).
first_bound_atom(bond450,atom_20_3).
second_bound_atom(bond450,atom_20_4).
double_bond(bond450).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond450).
either_ring_or_chain_topology(bond450).
unmarked(bond450).
has_binding_with(atom_20_4,atom_20_5).
first_bound_atom(bond451,atom_20_4).
second_bound_atom(bond451,atom_20_5).
single_bond(bond451).
non_stereo_bond(bond451).
either_ring_or_chain_topology(bond451).
unmarked(bond451).
has_binding_with(atom_20_5,atom_20_6).
first_bound_atom(bond452,atom_20_5).
second_bound_atom(bond452,atom_20_6).
double_bond(bond452).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond452).
either_ring_or_chain_topology(bond452).
unmarked(bond452).
has_binding_with(atom_20_6,atom_20_7).
first_bound_atom(bond453,atom_20_6).
second_bound_atom(bond453,atom_20_7).
single_bond(bond453).
non_stereo_bond(bond453).
either_ring_or_chain_topology(bond453).
unmarked(bond453).
has_binding_with(atom_20_7,atom_20_8).
first_bound_atom(bond454,atom_20_7).
second_bound_atom(bond454,atom_20_8).
double_bond(bond454).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond454).
either_ring_or_chain_topology(bond454).
unmarked(bond454).
has_binding_with(atom_20_7,atom_20_17).
first_bound_atom(bond455,atom_20_7).
second_bound_atom(bond455,atom_20_17).
single_bond(bond455).
non_stereo_bond(bond455).
either_ring_or_chain_topology(bond455).
unmarked(bond455).
has_binding_with(atom_20_8,atom_20_9).
first_bound_atom(bond456,atom_20_8).
second_bound_atom(bond456,atom_20_9).
single_bond(bond456).
non_stereo_bond(bond456).
either_ring_or_chain_topology(bond456).
unmarked(bond456).
has_binding_with(atom_20_9,atom_20_10).
first_bound_atom(bond457,atom_20_9).
second_bound_atom(bond457,atom_20_10).
double_bond(bond457).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond457).
either_ring_or_chain_topology(bond457).
unmarked(bond457).
has_binding_with(atom_20_9,atom_20_11).
first_bound_atom(bond458,atom_20_9).
second_bound_atom(bond458,atom_20_11).
single_bond(bond458).
non_stereo_bond(bond458).
either_ring_or_chain_topology(bond458).
unmarked(bond458).
has_binding_with(atom_20_11,atom_20_12).
first_bound_atom(bond459,atom_20_11).
second_bound_atom(bond459,atom_20_12).
double_bond(bond459).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond459).
either_ring_or_chain_topology(bond459).
unmarked(bond459).
has_binding_with(atom_20_11,atom_20_16).
first_bound_atom(bond460,atom_20_11).
second_bound_atom(bond460,atom_20_16).
single_bond(bond460).
non_stereo_bond(bond460).
either_ring_or_chain_topology(bond460).
unmarked(bond460).
has_binding_with(atom_20_12,atom_20_13).
first_bound_atom(bond461,atom_20_12).
second_bound_atom(bond461,atom_20_13).
single_bond(bond461).
non_stereo_bond(bond461).
either_ring_or_chain_topology(bond461).
unmarked(bond461).
has_binding_with(atom_20_13,atom_20_14).
first_bound_atom(bond462,atom_20_13).
second_bound_atom(bond462,atom_20_14).
double_bond(bond462).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond462).
either_ring_or_chain_topology(bond462).
unmarked(bond462).
has_binding_with(atom_20_13,atom_20_18).
first_bound_atom(bond463,atom_20_13).
second_bound_atom(bond463,atom_20_18).
single_bond(bond463).
non_stereo_bond(bond463).
either_ring_or_chain_topology(bond463).
unmarked(bond463).
has_binding_with(atom_20_14,atom_20_15).
first_bound_atom(bond464,atom_20_14).
second_bound_atom(bond464,atom_20_15).
single_bond(bond464).
non_stereo_bond(bond464).
either_ring_or_chain_topology(bond464).
unmarked(bond464).
has_binding_with(atom_20_15,atom_20_16).
first_bound_atom(bond465,atom_20_15).
second_bound_atom(bond465,atom_20_16).
double_bond(bond465).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond465).
either_ring_or_chain_topology(bond465).
unmarked(bond465).
has_binding_with(atom_20_16,atom_20_17).
first_bound_atom(bond466,atom_20_16).
second_bound_atom(bond466,atom_20_17).
single_bond(bond466).
non_stereo_bond(bond466).
either_ring_or_chain_topology(bond466).
unmarked(bond466).
is_atom(atom_20_1).
atom_number(molecule20,atom_20_1,1).
atom_coordinate_x(atom_20_1,1.9926).
atom_coordinate_y(atom_20_1,-3.4571).
atom_coordinate_z(atom_20_1,0.0000).
atom_symbol(atom_20_1,c).
mass_difference(atom_20_1,0).
charge(atom_20_1,0).
atom_atom_mapping_number(atom_20_1,0).
is_atom(atom_20_2).
atom_number(molecule20,atom_20_2,2).
atom_coordinate_x(atom_20_2,0.6675).
atom_coordinate_y(atom_20_2,-3.4571).
atom_coordinate_z(atom_20_2,0.0000).
atom_symbol(atom_20_2,c).
mass_difference(atom_20_2,0).
charge(atom_20_2,0).
atom_atom_mapping_number(atom_20_2,0).
is_atom(atom_20_3).
atom_number(molecule20,atom_20_3,3).
atom_coordinate_x(atom_20_3,0.0000).
atom_coordinate_y(atom_20_3,-2.3014).
atom_coordinate_z(atom_20_3,0.0000).
atom_symbol(atom_20_3,c).
mass_difference(atom_20_3,0).
charge(atom_20_3,0).
atom_atom_mapping_number(atom_20_3,0).
is_atom(atom_20_4).
atom_number(molecule20,atom_20_4,4).
atom_coordinate_x(atom_20_4,0.6675).
atom_coordinate_y(atom_20_4,-1.1457).
atom_coordinate_z(atom_20_4,0.0000).
atom_symbol(atom_20_4,c).
mass_difference(atom_20_4,0).
charge(atom_20_4,0).
atom_atom_mapping_number(atom_20_4,0).
is_atom(atom_20_5).
atom_number(molecule20,atom_20_5,5).
atom_coordinate_x(atom_20_5,1.9926).
atom_coordinate_y(atom_20_5,-1.1457).
atom_coordinate_z(atom_20_5,0.0000).
atom_symbol(atom_20_5,c).
mass_difference(atom_20_5,0).
charge(atom_20_5,0).
atom_atom_mapping_number(atom_20_5,0).
is_atom(atom_20_6).
atom_number(molecule20,atom_20_6,6).
atom_coordinate_x(atom_20_6,2.6601).
atom_coordinate_y(atom_20_6,-2.3014).
atom_coordinate_z(atom_20_6,0.0000).
atom_symbol(atom_20_6,c).
mass_difference(atom_20_6,0).
charge(atom_20_6,0).
atom_atom_mapping_number(atom_20_6,0).
is_atom(atom_20_7).
atom_number(molecule20,atom_20_7,7).
atom_coordinate_x(atom_20_7,3.9851).
atom_coordinate_y(atom_20_7,-2.3014).
atom_coordinate_z(atom_20_7,0.0000).
atom_symbol(atom_20_7,c).
mass_difference(atom_20_7,0).
charge(atom_20_7,0).
atom_atom_mapping_number(atom_20_7,0).
is_atom(atom_20_8).
atom_number(molecule20,atom_20_8,8).
atom_coordinate_x(atom_20_8,4.6427).
atom_coordinate_y(atom_20_8,-1.1457).
atom_coordinate_z(atom_20_8,0.0000).
atom_symbol(atom_20_8,c).
mass_difference(atom_20_8,0).
charge(atom_20_8,0).
atom_atom_mapping_number(atom_20_8,0).
is_atom(atom_20_9).
atom_number(molecule20,atom_20_9,9).
atom_coordinate_x(atom_20_9,5.9777).
atom_coordinate_y(atom_20_9,-1.1457).
atom_coordinate_z(atom_20_9,0.0000).
atom_symbol(atom_20_9,c).
mass_difference(atom_20_9,0).
charge(atom_20_9,0).
atom_atom_mapping_number(atom_20_9,0).
is_atom(atom_20_10).
atom_number(molecule20,atom_20_10,10).
atom_coordinate_x(atom_20_10,6.6353).
atom_coordinate_y(atom_20_10,0.0000).
atom_coordinate_z(atom_20_10,0.0000).
atom_symbol(atom_20_10,o).
mass_difference(atom_20_10,0).
charge(atom_20_10,0).
atom_atom_mapping_number(atom_20_10,0).
is_atom(atom_20_11).
atom_number(molecule20,atom_20_11,11).
atom_coordinate_x(atom_20_11,6.6353).
atom_coordinate_y(atom_20_11,-2.3014).
atom_coordinate_z(atom_20_11,0.0000).
atom_symbol(atom_20_11,c).
mass_difference(atom_20_11,0).
charge(atom_20_11,0).
atom_atom_mapping_number(atom_20_11,0).
is_atom(atom_20_12).
atom_number(molecule20,atom_20_12,12).
atom_coordinate_x(atom_20_12,7.9703).
atom_coordinate_y(atom_20_12,-2.3014).
atom_coordinate_z(atom_20_12,0.0000).
atom_symbol(atom_20_12,c).
mass_difference(atom_20_12,0).
charge(atom_20_12,0).
atom_atom_mapping_number(atom_20_12,0).
is_atom(atom_20_13).
atom_number(molecule20,atom_20_13,13).
atom_coordinate_x(atom_20_13,8.6378).
atom_coordinate_y(atom_20_13,-3.4571).
atom_coordinate_z(atom_20_13,0.0000).
atom_symbol(atom_20_13,c).
mass_difference(atom_20_13,0).
charge(atom_20_13,0).
atom_atom_mapping_number(atom_20_13,0).
is_atom(atom_20_14).
atom_number(molecule20,atom_20_14,14).
atom_coordinate_x(atom_20_14,7.9703).
atom_coordinate_y(atom_20_14,-4.6028).
atom_coordinate_z(atom_20_14,0.0000).
atom_symbol(atom_20_14,c).
mass_difference(atom_20_14,0).
charge(atom_20_14,0).
atom_atom_mapping_number(atom_20_14,0).
is_atom(atom_20_15).
atom_number(molecule20,atom_20_15,15).
atom_coordinate_x(atom_20_15,6.6353).
atom_coordinate_y(atom_20_15,-4.6028).
atom_coordinate_z(atom_20_15,0.0000).
atom_symbol(atom_20_15,c).
mass_difference(atom_20_15,0).
charge(atom_20_15,0).
atom_atom_mapping_number(atom_20_15,0).
is_atom(atom_20_16).
atom_number(molecule20,atom_20_16,16).
atom_coordinate_x(atom_20_16,5.9777).
atom_coordinate_y(atom_20_16,-3.4571).
atom_coordinate_z(atom_20_16,0.0000).
atom_symbol(atom_20_16,c).
mass_difference(atom_20_16,0).
charge(atom_20_16,0).
atom_atom_mapping_number(atom_20_16,0).
is_atom(atom_20_17).
atom_number(molecule20,atom_20_17,17).
atom_coordinate_x(atom_20_17,4.6427).
atom_coordinate_y(atom_20_17,-3.4571).
atom_coordinate_z(atom_20_17,0.0000).
atom_symbol(atom_20_17,o).
mass_difference(atom_20_17,0).
charge(atom_20_17,0).
atom_atom_mapping_number(atom_20_17,0).
is_atom(atom_20_18).
atom_number(molecule20,atom_20_18,18).
atom_coordinate_x(atom_20_18,9.9628).
atom_coordinate_y(atom_20_18,-3.4571).
atom_coordinate_z(atom_20_18,0.0000).
atom_symbol(atom_20_18,o).
mass_difference(atom_20_18,0).
charge(atom_20_18,0).
atom_atom_mapping_number(atom_20_18,0).
dsstox_rid(molecule20,22327).
dsstox_cid(molecule20,2327).
dsstox_generic_sid(molecule20,22327).
% const24f59aeb4eebbb166473821093d7cecbf4c078cb04a1de69e744ff20 --> 20_NCTRER_v4b
dsstox_fileid(molecule20,const24f59aeb4eebbb166473821093d7cecbf4c078cb04a1de69e744ff20).
structure_formula(molecule20,c15h10o3).
structure_molecularweight(molecule20,238.2381).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule20,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule20,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule20,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constb6570df0228d7cf5a740e9f76bf4604307f5db1c6c8c7fa3c8fe87bf --> 6-hydroxyflavone
testsubstance_chemicalname(molecule20,constb6570df0228d7cf5a740e9f76bf4604307f5db1c6c8c7fa3c8fe87bf).
% const4651adcce64f807364a82fc93dcdd48592a4afeebae778438f686e2d --> 6665-83-4
testsubstance_casrn(molecule20,const4651adcce64f807364a82fc93dcdd48592a4afeebae778438f686e2d).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule20,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const23766a366b797386c9df0d90ac0df4166390dc0a124b6ee7770b77da --> 6-hydroxy-2-phenyl-4H-chromen-4-one
structure_chemicalname_iupac(molecule20,const23766a366b797386c9df0d90ac0df4166390dc0a124b6ee7770b77da).
% const11e2b93dca0274aacb323ab5609da669f514234eb841be1c818f2c4b --> O=C(C2=CC(O)=CC=C2O3)C=C3C1=CC=CC=C1
structure_smiles(molecule20,const11e2b93dca0274aacb323ab5609da669f514234eb841be1c818f2c4b).
% const11e2b93dca0274aacb323ab5609da669f514234eb841be1c818f2c4b --> O=C(C2=CC(O)=CC=C2O3)C=C3C1=CC=CC=C1
structure_parent_smiles(molecule20,const11e2b93dca0274aacb323ab5609da669f514234eb841be1c818f2c4b).
% const1bb501bdd42fc157696c644d54749fa26dc34185326c59e0cbd70fa8 --> InChI=1/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H
structure_inchi(molecule20,const1bb501bdd42fc157696c644d54749fa26dc34185326c59e0cbd70fa8).
% constee9d947cd17dd52903758d29d1aed4a9a38f105b38bd0bbf97e9e060 --> GPZYYYGYCRFPBU-UHFFFAOYAV
structure_inchikey(molecule20,constee9d947cd17dd52903758d29d1aed4a9a38f105b38bd0bbf97e9e060).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule20,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule20,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule20,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule20,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule20,0.00038).
log_er_rba(molecule20,-3.41).
mean_er_rba_chemclass(molecule20,0.019).
f1_ring(molecule20,1).
f2_aromaticring(molecule20,1).
f3_phenolicring(molecule20,1).
f4_heteroatom(molecule20,0).
f5_phenol3nphenyl(molecule20,1).
f6_otherkeyfeatures(molecule20,0).
logp(molecule20,3.03).
number_of_atoms(molecule21,18).
number_of_bonds(molecule21,20).
number_of_atom_lists(molecule21,0).
has_binding_with(atom_21_1,atom_21_2).
first_bound_atom(bond467,atom_21_1).
second_bound_atom(bond467,atom_21_2).
double_bond(bond467).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond467).
either_ring_or_chain_topology(bond467).
unmarked(bond467).
has_binding_with(atom_21_1,atom_21_6).
first_bound_atom(bond468,atom_21_1).
second_bound_atom(bond468,atom_21_6).
single_bond(bond468).
non_stereo_bond(bond468).
either_ring_or_chain_topology(bond468).
unmarked(bond468).
has_binding_with(atom_21_2,atom_21_3).
first_bound_atom(bond469,atom_21_2).
second_bound_atom(bond469,atom_21_3).
single_bond(bond469).
non_stereo_bond(bond469).
either_ring_or_chain_topology(bond469).
unmarked(bond469).
has_binding_with(atom_21_3,atom_21_4).
first_bound_atom(bond470,atom_21_3).
second_bound_atom(bond470,atom_21_4).
double_bond(bond470).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond470).
either_ring_or_chain_topology(bond470).
unmarked(bond470).
has_binding_with(atom_21_4,atom_21_5).
first_bound_atom(bond471,atom_21_4).
second_bound_atom(bond471,atom_21_5).
single_bond(bond471).
non_stereo_bond(bond471).
either_ring_or_chain_topology(bond471).
unmarked(bond471).
has_binding_with(atom_21_5,atom_21_6).
first_bound_atom(bond472,atom_21_5).
second_bound_atom(bond472,atom_21_6).
double_bond(bond472).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond472).
either_ring_or_chain_topology(bond472).
unmarked(bond472).
has_binding_with(atom_21_6,atom_21_7).
first_bound_atom(bond473,atom_21_6).
second_bound_atom(bond473,atom_21_7).
single_bond(bond473).
non_stereo_bond(bond473).
either_ring_or_chain_topology(bond473).
unmarked(bond473).
has_binding_with(atom_21_7,atom_21_8).
first_bound_atom(bond474,atom_21_7).
second_bound_atom(bond474,atom_21_8).
double_bond(bond474).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond474).
either_ring_or_chain_topology(bond474).
unmarked(bond474).
has_binding_with(atom_21_7,atom_21_17).
first_bound_atom(bond475,atom_21_7).
second_bound_atom(bond475,atom_21_17).
single_bond(bond475).
non_stereo_bond(bond475).
either_ring_or_chain_topology(bond475).
unmarked(bond475).
has_binding_with(atom_21_8,atom_21_9).
first_bound_atom(bond476,atom_21_8).
second_bound_atom(bond476,atom_21_9).
single_bond(bond476).
non_stereo_bond(bond476).
either_ring_or_chain_topology(bond476).
unmarked(bond476).
has_binding_with(atom_21_9,atom_21_10).
first_bound_atom(bond477,atom_21_9).
second_bound_atom(bond477,atom_21_10).
double_bond(bond477).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond477).
either_ring_or_chain_topology(bond477).
unmarked(bond477).
has_binding_with(atom_21_9,atom_21_11).
first_bound_atom(bond478,atom_21_9).
second_bound_atom(bond478,atom_21_11).
single_bond(bond478).
non_stereo_bond(bond478).
either_ring_or_chain_topology(bond478).
unmarked(bond478).
has_binding_with(atom_21_11,atom_21_12).
first_bound_atom(bond479,atom_21_11).
second_bound_atom(bond479,atom_21_12).
double_bond(bond479).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond479).
either_ring_or_chain_topology(bond479).
unmarked(bond479).
has_binding_with(atom_21_11,atom_21_16).
first_bound_atom(bond480,atom_21_11).
second_bound_atom(bond480,atom_21_16).
single_bond(bond480).
non_stereo_bond(bond480).
either_ring_or_chain_topology(bond480).
unmarked(bond480).
has_binding_with(atom_21_12,atom_21_13).
first_bound_atom(bond481,atom_21_12).
second_bound_atom(bond481,atom_21_13).
single_bond(bond481).
non_stereo_bond(bond481).
either_ring_or_chain_topology(bond481).
unmarked(bond481).
has_binding_with(atom_21_13,atom_21_14).
first_bound_atom(bond482,atom_21_13).
second_bound_atom(bond482,atom_21_14).
double_bond(bond482).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond482).
either_ring_or_chain_topology(bond482).
unmarked(bond482).
has_binding_with(atom_21_14,atom_21_15).
first_bound_atom(bond483,atom_21_14).
second_bound_atom(bond483,atom_21_15).
single_bond(bond483).
non_stereo_bond(bond483).
either_ring_or_chain_topology(bond483).
unmarked(bond483).
has_binding_with(atom_21_14,atom_21_18).
first_bound_atom(bond484,atom_21_14).
second_bound_atom(bond484,atom_21_18).
single_bond(bond484).
non_stereo_bond(bond484).
either_ring_or_chain_topology(bond484).
unmarked(bond484).
has_binding_with(atom_21_15,atom_21_16).
first_bound_atom(bond485,atom_21_15).
second_bound_atom(bond485,atom_21_16).
double_bond(bond485).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond485).
either_ring_or_chain_topology(bond485).
unmarked(bond485).
has_binding_with(atom_21_16,atom_21_17).
first_bound_atom(bond486,atom_21_16).
second_bound_atom(bond486,atom_21_17).
single_bond(bond486).
non_stereo_bond(bond486).
either_ring_or_chain_topology(bond486).
unmarked(bond486).
is_atom(atom_21_1).
atom_number(molecule21,atom_21_1,1).
atom_coordinate_x(atom_21_1,1.9961).
atom_coordinate_y(atom_21_1,-3.4564).
atom_coordinate_z(atom_21_1,0.0000).
atom_symbol(atom_21_1,c).
mass_difference(atom_21_1,0).
charge(atom_21_1,0).
atom_atom_mapping_number(atom_21_1,0).
is_atom(atom_21_2).
atom_number(molecule21,atom_21_2,2).
atom_coordinate_x(atom_21_2,0.6654).
atom_coordinate_y(atom_21_2,-3.4564).
atom_coordinate_z(atom_21_2,0.0000).
atom_symbol(atom_21_2,c).
mass_difference(atom_21_2,0).
charge(atom_21_2,0).
atom_atom_mapping_number(atom_21_2,0).
is_atom(atom_21_3).
atom_number(molecule21,atom_21_3,3).
atom_coordinate_x(atom_21_3,0.0000).
atom_coordinate_y(atom_21_3,-2.3072).
atom_coordinate_z(atom_21_3,0.0000).
atom_symbol(atom_21_3,c).
mass_difference(atom_21_3,0).
charge(atom_21_3,0).
atom_atom_mapping_number(atom_21_3,0).
is_atom(atom_21_4).
atom_number(molecule21,atom_21_4,4).
atom_coordinate_x(atom_21_4,0.6654).
atom_coordinate_y(atom_21_4,-1.1493).
atom_coordinate_z(atom_21_4,0.0000).
atom_symbol(atom_21_4,c).
mass_difference(atom_21_4,0).
charge(atom_21_4,0).
atom_atom_mapping_number(atom_21_4,0).
is_atom(atom_21_5).
atom_number(molecule21,atom_21_5,5).
atom_coordinate_x(atom_21_5,1.9961).
atom_coordinate_y(atom_21_5,-1.1493).
atom_coordinate_z(atom_21_5,0.0000).
atom_symbol(atom_21_5,c).
mass_difference(atom_21_5,0).
charge(atom_21_5,0).
atom_atom_mapping_number(atom_21_5,0).
is_atom(atom_21_6).
atom_number(molecule21,atom_21_6,6).
atom_coordinate_x(atom_21_6,2.6614).
atom_coordinate_y(atom_21_6,-2.3072).
atom_coordinate_z(atom_21_6,0.0000).
atom_symbol(atom_21_6,c).
mass_difference(atom_21_6,0).
charge(atom_21_6,0).
atom_atom_mapping_number(atom_21_6,0).
is_atom(atom_21_7).
atom_number(molecule21,atom_21_7,7).
atom_coordinate_x(atom_21_7,3.9922).
atom_coordinate_y(atom_21_7,-2.3072).
atom_coordinate_z(atom_21_7,0.0000).
atom_symbol(atom_21_7,c).
mass_difference(atom_21_7,0).
charge(atom_21_7,0).
atom_atom_mapping_number(atom_21_7,0).
is_atom(atom_21_8).
atom_number(molecule21,atom_21_8,8).
atom_coordinate_x(atom_21_8,4.6489).
atom_coordinate_y(atom_21_8,-1.1493).
atom_coordinate_z(atom_21_8,0.0000).
atom_symbol(atom_21_8,c).
mass_difference(atom_21_8,0).
charge(atom_21_8,0).
atom_atom_mapping_number(atom_21_8,0).
is_atom(atom_21_9).
atom_number(molecule21,atom_21_9,9).
atom_coordinate_x(atom_21_9,5.9796).
atom_coordinate_y(atom_21_9,-1.1493).
atom_coordinate_z(atom_21_9,0.0000).
atom_symbol(atom_21_9,c).
mass_difference(atom_21_9,0).
charge(atom_21_9,0).
atom_atom_mapping_number(atom_21_9,0).
is_atom(atom_21_10).
atom_number(molecule21,atom_21_10,10).
atom_coordinate_x(atom_21_10,6.6450).
atom_coordinate_y(atom_21_10,0.0000).
atom_coordinate_z(atom_21_10,0.0000).
atom_symbol(atom_21_10,o).
mass_difference(atom_21_10,0).
charge(atom_21_10,0).
atom_atom_mapping_number(atom_21_10,0).
is_atom(atom_21_11).
atom_number(molecule21,atom_21_11,11).
atom_coordinate_x(atom_21_11,6.6450).
atom_coordinate_y(atom_21_11,-2.3072).
atom_coordinate_z(atom_21_11,0.0000).
atom_symbol(atom_21_11,c).
mass_difference(atom_21_11,0).
charge(atom_21_11,0).
atom_atom_mapping_number(atom_21_11,0).
is_atom(atom_21_12).
atom_number(molecule21,atom_21_12,12).
atom_coordinate_x(atom_21_12,7.9757).
atom_coordinate_y(atom_21_12,-2.3072).
atom_coordinate_z(atom_21_12,0.0000).
atom_symbol(atom_21_12,c).
mass_difference(atom_21_12,0).
charge(atom_21_12,0).
atom_atom_mapping_number(atom_21_12,0).
is_atom(atom_21_13).
atom_number(molecule21,atom_21_13,13).
atom_coordinate_x(atom_21_13,8.6411).
atom_coordinate_y(atom_21_13,-3.4564).
atom_coordinate_z(atom_21_13,0.0000).
atom_symbol(atom_21_13,c).
mass_difference(atom_21_13,0).
charge(atom_21_13,0).
atom_atom_mapping_number(atom_21_13,0).
is_atom(atom_21_14).
atom_number(molecule21,atom_21_14,14).
atom_coordinate_x(atom_21_14,7.9757).
atom_coordinate_y(atom_21_14,-4.6057).
atom_coordinate_z(atom_21_14,0.0000).
atom_symbol(atom_21_14,c).
mass_difference(atom_21_14,0).
charge(atom_21_14,0).
atom_atom_mapping_number(atom_21_14,0).
is_atom(atom_21_15).
atom_number(molecule21,atom_21_15,15).
atom_coordinate_x(atom_21_15,6.6450).
atom_coordinate_y(atom_21_15,-4.6057).
atom_coordinate_z(atom_21_15,0.0000).
atom_symbol(atom_21_15,c).
mass_difference(atom_21_15,0).
charge(atom_21_15,0).
atom_atom_mapping_number(atom_21_15,0).
is_atom(atom_21_16).
atom_number(molecule21,atom_21_16,16).
atom_coordinate_x(atom_21_16,5.9796).
atom_coordinate_y(atom_21_16,-3.4564).
atom_coordinate_z(atom_21_16,0.0000).
atom_symbol(atom_21_16,c).
mass_difference(atom_21_16,0).
charge(atom_21_16,0).
atom_atom_mapping_number(atom_21_16,0).
is_atom(atom_21_17).
atom_number(molecule21,atom_21_17,17).
atom_coordinate_x(atom_21_17,4.6489).
atom_coordinate_y(atom_21_17,-3.4564).
atom_coordinate_z(atom_21_17,0.0000).
atom_symbol(atom_21_17,o).
mass_difference(atom_21_17,0).
charge(atom_21_17,0).
atom_atom_mapping_number(atom_21_17,0).
is_atom(atom_21_18).
atom_number(molecule21,atom_21_18,18).
atom_coordinate_x(atom_21_18,8.6411).
atom_coordinate_y(atom_21_18,-5.7549).
atom_coordinate_z(atom_21_18,0.0000).
atom_symbol(atom_21_18,o).
mass_difference(atom_21_18,0).
charge(atom_21_18,0).
atom_atom_mapping_number(atom_21_18,0).
dsstox_rid(molecule21,22328).
dsstox_cid(molecule21,2328).
dsstox_generic_sid(molecule21,22328).
% const8d5167f39eb0ea5e43b19eccbfcbb260383078d7e04f9a1c8127532a --> 21_NCTRER_v4b
dsstox_fileid(molecule21,const8d5167f39eb0ea5e43b19eccbfcbb260383078d7e04f9a1c8127532a).
structure_formula(molecule21,c15h10o3).
structure_molecularweight(molecule21,238.2381).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule21,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule21,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule21,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const9225ca224271a46db29d5f5eebc8d27cf17ba512c79d3bcffae9060b --> 7-hydroxyflavone
testsubstance_chemicalname(molecule21,const9225ca224271a46db29d5f5eebc8d27cf17ba512c79d3bcffae9060b).
% constafbe3674c1a433de8050cc082ca980faee8d893b20c40fbe49592122 --> 6665-86-7
testsubstance_casrn(molecule21,constafbe3674c1a433de8050cc082ca980faee8d893b20c40fbe49592122).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule21,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constdcf7cd83e6a69b302f4ec15d890ac6a6a6d3e23d29f49610913eb3f3 --> 7-hydroxy-2-phenyl-4H-chromen-4-one
structure_chemicalname_iupac(molecule21,constdcf7cd83e6a69b302f4ec15d890ac6a6a6d3e23d29f49610913eb3f3).
% const195687db7ce7a8ceb22cd1e371660296254598e0d2b822033c947177 --> O=C(C2=CC=C(O)C=C2O3)C=C3C1=CC=CC=C1
structure_smiles(molecule21,const195687db7ce7a8ceb22cd1e371660296254598e0d2b822033c947177).
% const195687db7ce7a8ceb22cd1e371660296254598e0d2b822033c947177 --> O=C(C2=CC=C(O)C=C2O3)C=C3C1=CC=CC=C1
structure_parent_smiles(molecule21,const195687db7ce7a8ceb22cd1e371660296254598e0d2b822033c947177).
% const469c8d5c4252c055754a176f56fa252b5443ecc7ddec8664ea8348bd --> InChI=1/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
structure_inchi(molecule21,const469c8d5c4252c055754a176f56fa252b5443ecc7ddec8664ea8348bd).
% const322162d5ac0bbf90e22ac789aa8ba34662dc52303001c43884a403f8 --> MQGPSCMMNJKMHQ-UHFFFAOYAF
structure_inchikey(molecule21,const322162d5ac0bbf90e22ac789aa8ba34662dc52303001c43884a403f8).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule21,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule21,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule21,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule21,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule21,0).
log_er_rba(molecule21,-10000).
mean_er_rba_chemclass(molecule21,0.019).
f1_ring(molecule21,1).
f2_aromaticring(molecule21,1).
f3_phenolicring(molecule21,1).
f4_heteroatom(molecule21,0).
f5_phenol3nphenyl(molecule21,1).
f6_otherkeyfeatures(molecule21,0).
logp(molecule21,3.03).
number_of_atoms(molecule22,24).
number_of_bonds(molecule22,27).
number_of_atom_lists(molecule22,0).
has_binding_with(atom_22_1,atom_22_2).
first_bound_atom(bond487,atom_22_1).
second_bound_atom(bond487,atom_22_2).
single_bond(bond487).
non_stereo_bond(bond487).
either_ring_or_chain_topology(bond487).
unmarked(bond487).
has_binding_with(atom_22_1,atom_22_10).
first_bound_atom(bond488,atom_22_1).
second_bound_atom(bond488,atom_22_10).
single_bond(bond488).
non_stereo_bond(bond488).
either_ring_or_chain_topology(bond488).
unmarked(bond488).
has_binding_with(atom_22_1,atom_22_18).
first_bound_atom(bond489,atom_22_1).
second_bound_atom(bond489,atom_22_18).
single_bond(bond489).
non_stereo_bond(bond489).
either_ring_or_chain_topology(bond489).
unmarked(bond489).
has_binding_with(atom_22_1,atom_22_20).
first_bound_atom(bond490,atom_22_1).
second_bound_atom(bond490,atom_22_20).
single_bond(bond490).
single_bond_up_stereochemistry(bond490).
either_ring_or_chain_topology(bond490).
unmarked(bond490).
has_binding_with(atom_22_2,atom_22_3).
first_bound_atom(bond491,atom_22_2).
second_bound_atom(bond491,atom_22_3).
single_bond(bond491).
non_stereo_bond(bond491).
either_ring_or_chain_topology(bond491).
unmarked(bond491).
has_binding_with(atom_22_2,atom_22_16).
first_bound_atom(bond492,atom_22_2).
second_bound_atom(bond492,atom_22_16).
single_bond(bond492).
non_stereo_bond(bond492).
either_ring_or_chain_topology(bond492).
unmarked(bond492).
has_binding_with(atom_22_2,atom_22_23).
first_bound_atom(bond493,atom_22_2).
second_bound_atom(bond493,atom_22_23).
single_bond(bond493).
single_bond_down_stereochemistry(bond493).
either_ring_or_chain_topology(bond493).
unmarked(bond493).
has_binding_with(atom_22_3,atom_22_4).
first_bound_atom(bond494,atom_22_3).
second_bound_atom(bond494,atom_22_4).
single_bond(bond494).
non_stereo_bond(bond494).
either_ring_or_chain_topology(bond494).
unmarked(bond494).
has_binding_with(atom_22_3,atom_22_8).
first_bound_atom(bond495,atom_22_3).
second_bound_atom(bond495,atom_22_8).
single_bond(bond495).
non_stereo_bond(bond495).
either_ring_or_chain_topology(bond495).
unmarked(bond495).
has_binding_with(atom_22_3,atom_22_21).
first_bound_atom(bond496,atom_22_3).
second_bound_atom(bond496,atom_22_21).
single_bond(bond496).
single_bond_up_stereochemistry(bond496).
either_ring_or_chain_topology(bond496).
unmarked(bond496).
has_binding_with(atom_22_4,atom_22_5).
first_bound_atom(bond497,atom_22_4).
second_bound_atom(bond497,atom_22_5).
single_bond(bond497).
non_stereo_bond(bond497).
either_ring_or_chain_topology(bond497).
unmarked(bond497).
has_binding_with(atom_22_5,atom_22_6).
first_bound_atom(bond498,atom_22_5).
second_bound_atom(bond498,atom_22_6).
single_bond(bond498).
non_stereo_bond(bond498).
either_ring_or_chain_topology(bond498).
unmarked(bond498).
has_binding_with(atom_22_6,atom_22_7).
first_bound_atom(bond499,atom_22_6).
second_bound_atom(bond499,atom_22_7).
single_bond(bond499).
non_stereo_bond(bond499).
either_ring_or_chain_topology(bond499).
unmarked(bond499).
has_binding_with(atom_22_6,atom_22_15).
first_bound_atom(bond500,atom_22_6).
second_bound_atom(bond500,atom_22_15).
double_bond(bond500).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond500).
either_ring_or_chain_topology(bond500).
unmarked(bond500).
has_binding_with(atom_22_7,atom_22_8).
first_bound_atom(bond501,atom_22_7).
second_bound_atom(bond501,atom_22_8).
single_bond(bond501).
non_stereo_bond(bond501).
either_ring_or_chain_topology(bond501).
unmarked(bond501).
has_binding_with(atom_22_7,atom_22_11).
first_bound_atom(bond502,atom_22_7).
second_bound_atom(bond502,atom_22_11).
single_bond(bond502).
non_stereo_bond(bond502).
either_ring_or_chain_topology(bond502).
unmarked(bond502).
has_binding_with(atom_22_7,atom_22_24).
first_bound_atom(bond503,atom_22_7).
second_bound_atom(bond503,atom_22_24).
single_bond(bond503).
single_bond_up_stereochemistry(bond503).
either_ring_or_chain_topology(bond503).
unmarked(bond503).
has_binding_with(atom_22_8,atom_22_9).
first_bound_atom(bond504,atom_22_8).
second_bound_atom(bond504,atom_22_9).
single_bond(bond504).
non_stereo_bond(bond504).
either_ring_or_chain_topology(bond504).
unmarked(bond504).
has_binding_with(atom_22_8,atom_22_22).
first_bound_atom(bond505,atom_22_8).
second_bound_atom(bond505,atom_22_22).
single_bond(bond505).
single_bond_down_stereochemistry(bond505).
either_ring_or_chain_topology(bond505).
unmarked(bond505).
has_binding_with(atom_22_9,atom_22_10).
first_bound_atom(bond506,atom_22_9).
second_bound_atom(bond506,atom_22_10).
single_bond(bond506).
non_stereo_bond(bond506).
either_ring_or_chain_topology(bond506).
unmarked(bond506).
has_binding_with(atom_22_11,atom_22_12).
first_bound_atom(bond507,atom_22_11).
second_bound_atom(bond507,atom_22_12).
single_bond(bond507).
non_stereo_bond(bond507).
either_ring_or_chain_topology(bond507).
unmarked(bond507).
has_binding_with(atom_22_12,atom_22_13).
first_bound_atom(bond508,atom_22_12).
second_bound_atom(bond508,atom_22_13).
single_bond(bond508).
non_stereo_bond(bond508).
either_ring_or_chain_topology(bond508).
unmarked(bond508).
has_binding_with(atom_22_13,atom_22_14).
first_bound_atom(bond509,atom_22_13).
second_bound_atom(bond509,atom_22_14).
double_bond(bond509).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond509).
either_ring_or_chain_topology(bond509).
unmarked(bond509).
has_binding_with(atom_22_13,atom_22_15).
first_bound_atom(bond510,atom_22_13).
second_bound_atom(bond510,atom_22_15).
single_bond(bond510).
non_stereo_bond(bond510).
either_ring_or_chain_topology(bond510).
unmarked(bond510).
has_binding_with(atom_22_16,atom_22_17).
first_bound_atom(bond511,atom_22_16).
second_bound_atom(bond511,atom_22_17).
single_bond(bond511).
non_stereo_bond(bond511).
either_ring_or_chain_topology(bond511).
unmarked(bond511).
has_binding_with(atom_22_17,atom_22_18).
first_bound_atom(bond512,atom_22_17).
second_bound_atom(bond512,atom_22_18).
single_bond(bond512).
non_stereo_bond(bond512).
either_ring_or_chain_topology(bond512).
unmarked(bond512).
has_binding_with(atom_22_18,atom_22_19).
first_bound_atom(bond513,atom_22_18).
second_bound_atom(bond513,atom_22_19).
single_bond(bond513).
single_bond_down_stereochemistry(bond513).
either_ring_or_chain_topology(bond513).
unmarked(bond513).
is_atom(atom_22_1).
atom_number(molecule22,atom_22_1,1).
atom_coordinate_x(atom_22_1,6.8865).
atom_coordinate_y(atom_22_1,-1.6770).
atom_coordinate_z(atom_22_1,0.0000).
atom_symbol(atom_22_1,c).
mass_difference(atom_22_1,0).
charge(atom_22_1,0).
atom_atom_mapping_number(atom_22_1,0).
is_atom(atom_22_2).
atom_number(molecule22,atom_22_2,2).
atom_coordinate_x(atom_22_2,6.8865).
atom_coordinate_y(atom_22_2,-2.9972).
atom_coordinate_z(atom_22_2,0.0000).
atom_symbol(atom_22_2,c).
mass_difference(atom_22_2,0).
charge(atom_22_2,0).
atom_atom_mapping_number(atom_22_2,0).
is_atom(atom_22_3).
atom_number(molecule22,atom_22_3,3).
atom_coordinate_x(atom_22_3,5.7358).
atom_coordinate_y(atom_22_3,-3.6573).
atom_coordinate_z(atom_22_3,0.0000).
atom_symbol(atom_22_3,c).
mass_difference(atom_22_3,0).
charge(atom_22_3,0).
atom_atom_mapping_number(atom_22_3,0).
is_atom(atom_22_4).
atom_number(molecule22,atom_22_4,4).
atom_coordinate_x(atom_22_4,5.7358).
atom_coordinate_y(atom_22_4,-4.9865).
atom_coordinate_z(atom_22_4,0.0000).
atom_symbol(atom_22_4,c).
mass_difference(atom_22_4,0).
charge(atom_22_4,0).
atom_atom_mapping_number(atom_22_4,0).
is_atom(atom_22_5).
atom_number(molecule22,atom_22_5,5).
atom_coordinate_x(atom_22_5,4.5850).
atom_coordinate_y(atom_22_5,-5.6466).
atom_coordinate_z(atom_22_5,0.0000).
atom_symbol(atom_22_5,c).
mass_difference(atom_22_5,0).
charge(atom_22_5,0).
atom_atom_mapping_number(atom_22_5,0).
is_atom(atom_22_6).
atom_number(molecule22,atom_22_6,6).
atom_coordinate_x(atom_22_6,3.4432).
atom_coordinate_y(atom_22_6,-4.9865).
atom_coordinate_z(atom_22_6,0.0000).
atom_symbol(atom_22_6,c).
mass_difference(atom_22_6,0).
charge(atom_22_6,0).
atom_atom_mapping_number(atom_22_6,0).
is_atom(atom_22_7).
atom_number(molecule22,atom_22_7,7).
atom_coordinate_x(atom_22_7,3.4432).
atom_coordinate_y(atom_22_7,-3.6573).
atom_coordinate_z(atom_22_7,0.0000).
atom_symbol(atom_22_7,c).
mass_difference(atom_22_7,0).
charge(atom_22_7,0).
atom_atom_mapping_number(atom_22_7,0).
is_atom(atom_22_8).
atom_number(molecule22,atom_22_8,8).
atom_coordinate_x(atom_22_8,4.5850).
atom_coordinate_y(atom_22_8,-2.9972).
atom_coordinate_z(atom_22_8,0.0000).
atom_symbol(atom_22_8,c).
mass_difference(atom_22_8,0).
charge(atom_22_8,0).
atom_atom_mapping_number(atom_22_8,0).
is_atom(atom_22_9).
atom_number(molecule22,atom_22_9,9).
atom_coordinate_x(atom_22_9,4.5850).
atom_coordinate_y(atom_22_9,-1.6770).
atom_coordinate_z(atom_22_9,0.0000).
atom_symbol(atom_22_9,c).
mass_difference(atom_22_9,0).
charge(atom_22_9,0).
atom_atom_mapping_number(atom_22_9,0).
is_atom(atom_22_10).
atom_number(molecule22,atom_22_10,10).
atom_coordinate_x(atom_22_10,5.7358).
atom_coordinate_y(atom_22_10,-1.0080).
atom_coordinate_z(atom_22_10,0.0000).
atom_symbol(atom_22_10,c).
mass_difference(atom_22_10,0).
charge(atom_22_10,0).
atom_atom_mapping_number(atom_22_10,0).
is_atom(atom_22_11).
atom_number(molecule22,atom_22_11,11).
atom_coordinate_x(atom_22_11,2.2925).
atom_coordinate_y(atom_22_11,-2.9972).
atom_coordinate_z(atom_22_11,0.0000).
atom_symbol(atom_22_11,c).
mass_difference(atom_22_11,0).
charge(atom_22_11,0).
atom_atom_mapping_number(atom_22_11,0).
is_atom(atom_22_12).
atom_number(molecule22,atom_22_12,12).
atom_coordinate_x(atom_22_12,1.1507).
atom_coordinate_y(atom_22_12,-3.6573).
atom_coordinate_z(atom_22_12,0.0000).
atom_symbol(atom_22_12,c).
mass_difference(atom_22_12,0).
charge(atom_22_12,0).
atom_atom_mapping_number(atom_22_12,0).
is_atom(atom_22_13).
atom_number(molecule22,atom_22_13,13).
atom_coordinate_x(atom_22_13,1.1507).
atom_coordinate_y(atom_22_13,-4.9865).
atom_coordinate_z(atom_22_13,0.0000).
atom_symbol(atom_22_13,c).
mass_difference(atom_22_13,0).
charge(atom_22_13,0).
atom_atom_mapping_number(atom_22_13,0).
is_atom(atom_22_14).
atom_number(molecule22,atom_22_14,14).
atom_coordinate_x(atom_22_14,0.0000).
atom_coordinate_y(atom_22_14,-5.6466).
atom_coordinate_z(atom_22_14,0.0000).
atom_symbol(atom_22_14,o).
mass_difference(atom_22_14,0).
charge(atom_22_14,0).
atom_atom_mapping_number(atom_22_14,0).
is_atom(atom_22_15).
atom_number(molecule22,atom_22_15,15).
atom_coordinate_x(atom_22_15,2.2925).
atom_coordinate_y(atom_22_15,-5.6466).
atom_coordinate_z(atom_22_15,0.0000).
atom_symbol(atom_22_15,c).
mass_difference(atom_22_15,0).
charge(atom_22_15,0).
atom_atom_mapping_number(atom_22_15,0).
is_atom(atom_22_16).
atom_number(molecule22,atom_22_16,16).
atom_coordinate_x(atom_22_16,8.1443).
atom_coordinate_y(atom_22_16,-3.4076).
atom_coordinate_z(atom_22_16,0.0000).
atom_symbol(atom_22_16,c).
mass_difference(atom_22_16,0).
charge(atom_22_16,0).
atom_atom_mapping_number(atom_22_16,0).
is_atom(atom_22_17).
atom_number(molecule22,atom_22_17,17).
atom_coordinate_x(atom_22_17,8.9203).
atom_coordinate_y(atom_22_17,-2.3371).
atom_coordinate_z(atom_22_17,0.0000).
atom_symbol(atom_22_17,c).
mass_difference(atom_22_17,0).
charge(atom_22_17,0).
atom_atom_mapping_number(atom_22_17,0).
is_atom(atom_22_18).
atom_number(molecule22,atom_22_18,18).
atom_coordinate_x(atom_22_18,8.1443).
atom_coordinate_y(atom_22_18,-1.2667).
atom_coordinate_z(atom_22_18,0.0000).
atom_symbol(atom_22_18,c).
mass_difference(atom_22_18,0).
charge(atom_22_18,0).
atom_atom_mapping_number(atom_22_18,0).
is_atom(atom_22_19).
atom_number(molecule22,atom_22_19,19).
atom_coordinate_x(atom_22_19,8.5546).
atom_coordinate_y(atom_22_19,0.0000).
atom_coordinate_z(atom_22_19,0.0000).
atom_symbol(atom_22_19,o).
mass_difference(atom_22_19,0).
charge(atom_22_19,0).
atom_atom_mapping_number(atom_22_19,0).
is_atom(atom_22_20).
atom_number(molecule22,atom_22_20,20).
atom_coordinate_x(atom_22_20,6.8865).
atom_coordinate_y(atom_22_20,-0.2855).
atom_coordinate_z(atom_22_20,0.0000).
atom_symbol(atom_22_20,c).
mass_difference(atom_22_20,0).
charge(atom_22_20,0).
atom_atom_mapping_number(atom_22_20,0).
is_atom(atom_22_21).
atom_number(molecule22,atom_22_21,21).
atom_coordinate_x(atom_22_21,5.7358).
atom_coordinate_y(atom_22_21,-2.4709).
atom_coordinate_z(atom_22_21,0.0000).
atom_symbol(atom_22_21,h).
mass_difference(atom_22_21,0).
charge(atom_22_21,0).
atom_atom_mapping_number(atom_22_21,0).
is_atom(atom_22_22).
atom_number(molecule22,atom_22_22,22).
atom_coordinate_x(atom_22_22,4.5850).
atom_coordinate_y(atom_22_22,-4.3620).
atom_coordinate_z(atom_22_22,0.0000).
atom_symbol(atom_22_22,h).
mass_difference(atom_22_22,0).
charge(atom_22_22,0).
atom_atom_mapping_number(atom_22_22,0).
is_atom(atom_22_23).
atom_number(molecule22,atom_22_23,23).
atom_coordinate_x(atom_22_23,6.9489).
atom_coordinate_y(atom_22_23,-4.3620).
atom_coordinate_z(atom_22_23,0.0000).
atom_symbol(atom_22_23,h).
mass_difference(atom_22_23,0).
charge(atom_22_23,0).
atom_atom_mapping_number(atom_22_23,0).
is_atom(atom_22_24).
atom_number(molecule22,atom_22_24,24).
atom_coordinate_x(atom_22_24,3.4432).
atom_coordinate_y(atom_22_24,-2.2033).
atom_coordinate_z(atom_22_24,0.0000).
atom_symbol(atom_22_24,c).
mass_difference(atom_22_24,0).
charge(atom_22_24,0).
atom_atom_mapping_number(atom_22_24,0).
dsstox_rid(molecule22,22329).
dsstox_cid(molecule22,2329).
dsstox_generic_sid(molecule22,22329).
% constb982c1732503ba9113fdf1de1784c0a085516c9a3bda4d57e9b6c666 --> 22_NCTRER_v4b
dsstox_fileid(molecule22,constb982c1732503ba9113fdf1de1784c0a085516c9a3bda4d57e9b6c666).
structure_formula(molecule22,c19h28o2).
structure_molecularweight(molecule22,288.4244).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule22,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule22,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule22,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const015f77326ac7b41b96ee4d0eccf079c0ca359e8b1c0fc88418d44f4e --> alpha epitestosterone
testsubstance_chemicalname(molecule22,const015f77326ac7b41b96ee4d0eccf079c0ca359e8b1c0fc88418d44f4e).
% constba0e007ac15a49a6bda88943c7dd1f596bbda1769cb617e992560288 --> 481-30-1
testsubstance_casrn(molecule22,constba0e007ac15a49a6bda88943c7dd1f596bbda1769cb617e992560288).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule22,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule22,stereochem).
% const5441833935249bd7a8a344e0c0f015b97c54d22f27eefe48c0ad1006 --> (17alpha)-17-hydroxyandrost-4-en-3-one
structure_chemicalname_iupac(molecule22,const5441833935249bd7a8a344e0c0f015b97c54d22f27eefe48c0ad1006).
% constef0e20399815df26b70b6343e87eff84e9a1c24abaea16575e218a9f --> C[C@]43CCC(=O)\C=C4\CC[C@@H]1[C@@H]3CC[C@]2(C)[C@H](O)CC[C@@H]12
structure_smiles(molecule22,constef0e20399815df26b70b6343e87eff84e9a1c24abaea16575e218a9f).
% constef0e20399815df26b70b6343e87eff84e9a1c24abaea16575e218a9f --> C[C@]43CCC(=O)\C=C4\CC[C@@H]1[C@@H]3CC[C@]2(C)[C@H](O)CC[C@@H]12
structure_parent_smiles(molecule22,constef0e20399815df26b70b6343e87eff84e9a1c24abaea16575e218a9f).
% const3a5e749ff4541a1d6a90da22b4154d0c651647c3339867717c36e002 --> InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1
structure_inchi(molecule22,const3a5e749ff4541a1d6a90da22b4154d0c651647c3339867717c36e002).
% constcbf35fe216dd9357be27a3db58289e68272e3a32b5a13ac6d480950b --> MUMGGOZAMZWBJJ-KZYORJDKBD
structure_inchikey(molecule22,constcbf35fe216dd9357be27a3db58289e68272e3a32b5a13ac6d480950b).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule22,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule22,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule22,rat).
% constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430 --> Steroids Without aromatic A ring
chemclass_erb(molecule22,constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430).
er_rba(molecule22,0).
log_er_rba(molecule22,-10000).
mean_er_rba_chemclass(molecule22,1.24).
f1_ring(molecule22,1).
f2_aromaticring(molecule22,0).
f3_phenolicring(molecule22,0).
f4_heteroatom(molecule22,1).
f5_phenol3nphenyl(molecule22,0).
f6_otherkeyfeatures(molecule22,1).
logp(molecule22,3.27).
% const5d4a2c7b45a1177d77a10389674cd9173897e40046747ab916e31015 --> same 2D structure beta form [58-22-0]
note_nctrer(molecule22,const5d4a2c7b45a1177d77a10389674cd9173897e40046747ab916e31015).
number_of_atoms(molecule23,18).
number_of_bonds(molecule23,21).
number_of_atom_lists(molecule23,0).
has_binding_with(atom_23_1,atom_23_2).
first_bound_atom(bond514,atom_23_1).
second_bound_atom(bond514,atom_23_2).
single_bond(bond514).
non_stereo_bond(bond514).
either_ring_or_chain_topology(bond514).
unmarked(bond514).
has_binding_with(atom_23_1,atom_23_3).
first_bound_atom(bond515,atom_23_1).
second_bound_atom(bond515,atom_23_3).
single_bond(bond515).
non_stereo_bond(bond515).
either_ring_or_chain_topology(bond515).
unmarked(bond515).
has_binding_with(atom_23_1,atom_23_4).
first_bound_atom(bond516,atom_23_1).
second_bound_atom(bond516,atom_23_4).
single_bond(bond516).
non_stereo_bond(bond516).
either_ring_or_chain_topology(bond516).
unmarked(bond516).
has_binding_with(atom_23_1,atom_23_5).
first_bound_atom(bond517,atom_23_1).
second_bound_atom(bond517,atom_23_5).
single_bond(bond517).
non_stereo_bond(bond517).
either_ring_or_chain_topology(bond517).
unmarked(bond517).
has_binding_with(atom_23_2,atom_23_6).
first_bound_atom(bond518,atom_23_2).
second_bound_atom(bond518,atom_23_6).
single_bond(bond518).
non_stereo_bond(bond518).
either_ring_or_chain_topology(bond518).
unmarked(bond518).
has_binding_with(atom_23_2,atom_23_7).
first_bound_atom(bond519,atom_23_2).
second_bound_atom(bond519,atom_23_7).
single_bond(bond519).
non_stereo_bond(bond519).
either_ring_or_chain_topology(bond519).
unmarked(bond519).
has_binding_with(atom_23_3,atom_23_8).
first_bound_atom(bond520,atom_23_3).
second_bound_atom(bond520,atom_23_8).
single_bond(bond520).
non_stereo_bond(bond520).
either_ring_or_chain_topology(bond520).
unmarked(bond520).
has_binding_with(atom_23_3,atom_23_9).
first_bound_atom(bond521,atom_23_3).
second_bound_atom(bond521,atom_23_9).
single_bond(bond521).
non_stereo_bond(bond521).
either_ring_or_chain_topology(bond521).
unmarked(bond521).
has_binding_with(atom_23_3,atom_23_10).
first_bound_atom(bond522,atom_23_3).
second_bound_atom(bond522,atom_23_10).
single_bond(bond522).
non_stereo_bond(bond522).
either_ring_or_chain_topology(bond522).
unmarked(bond522).
has_binding_with(atom_23_4,atom_23_11).
first_bound_atom(bond523,atom_23_4).
second_bound_atom(bond523,atom_23_11).
double_bond(bond523).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond523).
either_ring_or_chain_topology(bond523).
unmarked(bond523).
has_binding_with(atom_23_4,atom_23_12).
first_bound_atom(bond524,atom_23_4).
second_bound_atom(bond524,atom_23_12).
single_bond(bond524).
non_stereo_bond(bond524).
either_ring_or_chain_topology(bond524).
unmarked(bond524).
has_binding_with(atom_23_6,atom_23_13).
first_bound_atom(bond525,atom_23_6).
second_bound_atom(bond525,atom_23_13).
single_bond(bond525).
non_stereo_bond(bond525).
either_ring_or_chain_topology(bond525).
unmarked(bond525).
has_binding_with(atom_23_6,atom_23_8).
first_bound_atom(bond526,atom_23_6).
second_bound_atom(bond526,atom_23_8).
single_bond(bond526).
non_stereo_bond(bond526).
either_ring_or_chain_topology(bond526).
unmarked(bond526).
has_binding_with(atom_23_7,atom_23_14).
first_bound_atom(bond527,atom_23_7).
second_bound_atom(bond527,atom_23_14).
single_bond(bond527).
non_stereo_bond(bond527).
either_ring_or_chain_topology(bond527).
unmarked(bond527).
has_binding_with(atom_23_7,atom_23_15).
first_bound_atom(bond528,atom_23_7).
second_bound_atom(bond528,atom_23_15).
single_bond(bond528).
non_stereo_bond(bond528).
either_ring_or_chain_topology(bond528).
unmarked(bond528).
has_binding_with(atom_23_8,atom_23_16).
first_bound_atom(bond529,atom_23_8).
second_bound_atom(bond529,atom_23_16).
single_bond(bond529).
non_stereo_bond(bond529).
either_ring_or_chain_topology(bond529).
unmarked(bond529).
has_binding_with(atom_23_8,atom_23_11).
first_bound_atom(bond530,atom_23_8).
second_bound_atom(bond530,atom_23_11).
single_bond(bond530).
non_stereo_bond(bond530).
either_ring_or_chain_topology(bond530).
unmarked(bond530).
has_binding_with(atom_23_11,atom_23_17).
first_bound_atom(bond531,atom_23_11).
second_bound_atom(bond531,atom_23_17).
single_bond(bond531).
non_stereo_bond(bond531).
either_ring_or_chain_topology(bond531).
unmarked(bond531).
has_binding_with(atom_23_13,atom_23_18).
first_bound_atom(bond532,atom_23_13).
second_bound_atom(bond532,atom_23_18).
single_bond(bond532).
non_stereo_bond(bond532).
either_ring_or_chain_topology(bond532).
unmarked(bond532).
has_binding_with(atom_23_13,atom_23_14).
first_bound_atom(bond533,atom_23_13).
second_bound_atom(bond533,atom_23_14).
single_bond(bond533).
non_stereo_bond(bond533).
either_ring_or_chain_topology(bond533).
unmarked(bond533).
has_binding_with(atom_23_15,atom_23_18).
first_bound_atom(bond534,atom_23_15).
second_bound_atom(bond534,atom_23_18).
double_bond(bond534).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond534).
either_ring_or_chain_topology(bond534).
unmarked(bond534).
is_atom(atom_23_1).
atom_number(molecule23,atom_23_1,1).
atom_coordinate_x(atom_23_1,4.3850).
atom_coordinate_y(atom_23_1,-2.1587).
atom_coordinate_z(atom_23_1,0.0000).
atom_symbol(atom_23_1,c).
mass_difference(atom_23_1,0).
charge(atom_23_1,0).
atom_atom_mapping_number(atom_23_1,0).
is_atom(atom_23_2).
atom_number(molecule23,atom_23_2,2).
atom_coordinate_x(atom_23_2,3.2104).
atom_coordinate_y(atom_23_2,-2.1095).
atom_coordinate_z(atom_23_2,0.0000).
atom_symbol(atom_23_2,c).
mass_difference(atom_23_2,0).
charge(atom_23_2,0).
atom_atom_mapping_number(atom_23_2,0).
is_atom(atom_23_3).
atom_number(molecule23,atom_23_3,3).
atom_coordinate_x(atom_23_3,4.1821).
atom_coordinate_y(atom_23_3,-0.9164).
atom_coordinate_z(atom_23_3,0.0000).
atom_symbol(atom_23_3,c).
mass_difference(atom_23_3,0).
charge(atom_23_3,0).
atom_atom_mapping_number(atom_23_3,0).
is_atom(atom_23_4).
atom_number(molecule23,atom_23_4,4).
atom_coordinate_x(atom_23_4,5.1845).
atom_coordinate_y(atom_23_4,-3.0750).
atom_coordinate_z(atom_23_4,0.0000).
atom_symbol(atom_23_4,c).
mass_difference(atom_23_4,0).
charge(atom_23_4,0).
atom_atom_mapping_number(atom_23_4,0).
is_atom(atom_23_5).
atom_number(molecule23,atom_23_5,5).
atom_coordinate_x(atom_23_5,5.3567).
atom_coordinate_y(atom_23_5,-1.7958).
atom_coordinate_z(atom_23_5,0.0000).
atom_symbol(atom_23_5,cl).
mass_difference(atom_23_5,0).
charge(atom_23_5,0).
atom_atom_mapping_number(atom_23_5,0).
is_atom(atom_23_6).
atom_number(molecule23,atom_23_6,6).
atom_coordinate_x(atom_23_6,2.5400).
atom_coordinate_y(atom_23_6,-3.2473).
atom_coordinate_z(atom_23_6,0.0000).
atom_symbol(atom_23_6,c).
mass_difference(atom_23_6,0).
charge(atom_23_6,0).
atom_atom_mapping_number(atom_23_6,0).
is_atom(atom_23_7).
atom_number(molecule23,atom_23_7,7).
atom_coordinate_x(atom_23_7,1.9188).
atom_coordinate_y(atom_23_7,-2.6568).
atom_coordinate_z(atom_23_7,0.0000).
atom_symbol(atom_23_7,c).
mass_difference(atom_23_7,0).
charge(atom_23_7,0).
atom_atom_mapping_number(atom_23_7,0).
is_atom(atom_23_8).
atom_number(molecule23,atom_23_8,8).
atom_coordinate_x(atom_23_8,3.8869).
atom_coordinate_y(atom_23_8,-3.2473).
atom_coordinate_z(atom_23_8,0.0000).
atom_symbol(atom_23_8,c).
mass_difference(atom_23_8,0).
charge(atom_23_8,0).
atom_atom_mapping_number(atom_23_8,0).
is_atom(atom_23_9).
atom_number(molecule23,atom_23_9,9).
atom_coordinate_x(atom_23_9,3.3887).
atom_coordinate_y(atom_23_9,0.0000).
atom_coordinate_z(atom_23_9,0.0000).
atom_symbol(atom_23_9,cl).
mass_difference(atom_23_9,0).
charge(atom_23_9,0).
atom_atom_mapping_number(atom_23_9,0).
is_atom(atom_23_10).
atom_number(molecule23,atom_23_10,10).
atom_coordinate_x(atom_23_10,5.0615).
atom_coordinate_y(atom_23_10,-0.3260).
atom_coordinate_z(atom_23_10,0.0000).
atom_symbol(atom_23_10,cl).
mass_difference(atom_23_10,0).
charge(atom_23_10,0).
atom_atom_mapping_number(atom_23_10,0).
is_atom(atom_23_11).
atom_number(molecule23,atom_23_11,11).
atom_coordinate_x(atom_23_11,4.6126).
atom_coordinate_y(atom_23_11,-4.2128).
atom_coordinate_z(atom_23_11,0.0000).
atom_symbol(atom_23_11,c).
mass_difference(atom_23_11,0).
charge(atom_23_11,0).
atom_atom_mapping_number(atom_23_11,0).
is_atom(atom_23_12).
atom_number(molecule23,atom_23_12,12).
atom_coordinate_x(atom_23_12,6.1501).
atom_coordinate_y(atom_23_12,-2.7798).
atom_coordinate_z(atom_23_12,0.0000).
atom_symbol(atom_23_12,cl).
mass_difference(atom_23_12,0).
charge(atom_23_12,0).
atom_atom_mapping_number(atom_23_12,0).
is_atom(atom_23_13).
atom_number(molecule23,atom_23_13,13).
atom_coordinate_x(atom_23_13,1.3653).
atom_coordinate_y(atom_23_13,-3.6962).
atom_coordinate_z(atom_23_13,0.0000).
atom_symbol(atom_23_13,c).
mass_difference(atom_23_13,0).
charge(atom_23_13,0).
atom_atom_mapping_number(atom_23_13,0).
is_atom(atom_23_14).
atom_number(molecule23,atom_23_14,14).
atom_coordinate_x(atom_23_14,1.6052).
atom_coordinate_y(atom_23_14,-4.8340).
atom_coordinate_z(atom_23_14,0.0000).
atom_symbol(atom_23_14,c).
mass_difference(atom_23_14,0).
charge(atom_23_14,0).
atom_atom_mapping_number(atom_23_14,0).
is_atom(atom_23_15).
atom_number(molecule23,atom_23_15,15).
atom_coordinate_x(atom_23_15,0.7073).
atom_coordinate_y(atom_23_15,-2.0726).
atom_coordinate_z(atom_23_15,0.0000).
atom_symbol(atom_23_15,c).
mass_difference(atom_23_15,0).
charge(atom_23_15,0).
atom_atom_mapping_number(atom_23_15,0).
is_atom(atom_23_16).
atom_number(molecule23,atom_23_16,16).
atom_coordinate_x(atom_23_16,3.2657).
atom_coordinate_y(atom_23_16,-4.4404).
atom_coordinate_z(atom_23_16,0.0000).
atom_symbol(atom_23_16,cl).
mass_difference(atom_23_16,0).
charge(atom_23_16,0).
atom_atom_mapping_number(atom_23_16,0).
is_atom(atom_23_17).
atom_number(molecule23,atom_23_17,17).
atom_coordinate_x(atom_23_17,4.5449).
atom_coordinate_y(atom_23_17,-5.2337).
atom_coordinate_z(atom_23_17,0.0000).
atom_symbol(atom_23_17,cl).
mass_difference(atom_23_17,0).
charge(atom_23_17,0).
atom_atom_mapping_number(atom_23_17,0).
is_atom(atom_23_18).
atom_number(molecule23,atom_23_18,18).
atom_coordinate_x(atom_23_18,0.0000).
atom_coordinate_y(atom_23_18,-3.0750).
atom_coordinate_z(atom_23_18,0.0000).
atom_symbol(atom_23_18,c).
mass_difference(atom_23_18,0).
charge(atom_23_18,0).
atom_atom_mapping_number(atom_23_18,0).
dsstox_rid(molecule23,22330).
dsstox_cid(molecule23,40).
dsstox_generic_sid(molecule23,20040).
% constd21988e61ee0029d20f146a2ce8f14c34977f2f38c3a67bf57de5df3 --> 23_NCTRER_v4b
dsstox_fileid(molecule23,constd21988e61ee0029d20f146a2ce8f14c34977f2f38c3a67bf57de5df3).
structure_formula(molecule23,c12h8cl6).
structure_molecularweight(molecule23,364.9099).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule23,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule23,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule23,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule23,aldrin).
% consted6346d6eee628f31d575ba8b5b8fa1c45d1060c8511c33cea39474e --> 309-00-2
testsubstance_casrn(molecule23,consted6346d6eee628f31d575ba8b5b8fa1c45d1060c8511c33cea39474e).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule23,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule23,stereochem).
% const2f38e1294041eb0814c10470537f9c29c792462dc63ff0aea2412e47 --> 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene
structure_chemicalname_iupac(molecule23,const2f38e1294041eb0814c10470537f9c29c792462dc63ff0aea2412e47).
% consteb87f2c41a5f940abc862e7e8f07ad91dcd1fe3a41f1a8c110dd8ece --> ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2
structure_smiles(molecule23,consteb87f2c41a5f940abc862e7e8f07ad91dcd1fe3a41f1a8c110dd8ece).
% consteb87f2c41a5f940abc862e7e8f07ad91dcd1fe3a41f1a8c110dd8ece --> ClC(C(Cl)(Cl)C43Cl)(C(Cl)=C4Cl)C1C3C2C=CC1C2
structure_parent_smiles(molecule23,consteb87f2c41a5f940abc862e7e8f07ad91dcd1fe3a41f1a8c110dd8ece).
% const890dc4ae1fda2fda8b1718b659e2b2dbc102856edc8f493dbf2933da --> InChI=1/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2
structure_inchi(molecule23,const890dc4ae1fda2fda8b1718b659e2b2dbc102856edc8f493dbf2933da).
% constf16a99d643e768d0089033fd38393b6cf77da204bdc85727c43bfca1 --> QBYJBZPUGVGKQQ-UHFFFAOYAT
structure_inchikey(molecule23,constf16a99d643e768d0089033fd38393b6cf77da204bdc85727c43bfca1).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule23,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule23,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule23,rat).
chemclass_erb(molecule23,misc).
er_rba(molecule23,0).
log_er_rba(molecule23,-10000).
f1_ring(molecule23,1).
f2_aromaticring(molecule23,0).
f3_phenolicring(molecule23,0).
f4_heteroatom(molecule23,0).
f5_phenol3nphenyl(molecule23,0).
f6_otherkeyfeatures(molecule23,0).
logp(molecule23,6.75).
number_of_atoms(molecule24,11).
number_of_bonds(molecule24,11).
number_of_atom_lists(molecule24,0).
has_binding_with(atom_24_1,atom_24_2).
first_bound_atom(bond535,atom_24_1).
second_bound_atom(bond535,atom_24_2).
double_bond(bond535).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond535).
either_ring_or_chain_topology(bond535).
unmarked(bond535).
has_binding_with(atom_24_1,atom_24_3).
first_bound_atom(bond536,atom_24_1).
second_bound_atom(bond536,atom_24_3).
single_bond(bond536).
non_stereo_bond(bond536).
either_ring_or_chain_topology(bond536).
unmarked(bond536).
has_binding_with(atom_24_1,atom_24_5).
first_bound_atom(bond537,atom_24_1).
second_bound_atom(bond537,atom_24_5).
single_bond(bond537).
non_stereo_bond(bond537).
either_ring_or_chain_topology(bond537).
unmarked(bond537).
has_binding_with(atom_24_2,atom_24_4).
first_bound_atom(bond538,atom_24_2).
second_bound_atom(bond538,atom_24_4).
single_bond(bond538).
non_stereo_bond(bond538).
either_ring_or_chain_topology(bond538).
unmarked(bond538).
has_binding_with(atom_24_2,atom_24_6).
first_bound_atom(bond539,atom_24_2).
second_bound_atom(bond539,atom_24_6).
single_bond(bond539).
non_stereo_bond(bond539).
either_ring_or_chain_topology(bond539).
unmarked(bond539).
has_binding_with(atom_24_3,atom_24_7).
first_bound_atom(bond540,atom_24_3).
second_bound_atom(bond540,atom_24_7).
single_bond(bond540).
non_stereo_bond(bond540).
either_ring_or_chain_topology(bond540).
unmarked(bond540).
has_binding_with(atom_24_3,atom_24_8).
first_bound_atom(bond541,atom_24_3).
second_bound_atom(bond541,atom_24_8).
single_bond(bond541).
non_stereo_bond(bond541).
either_ring_or_chain_topology(bond541).
unmarked(bond541).
has_binding_with(atom_24_5,atom_24_10).
first_bound_atom(bond542,atom_24_5).
second_bound_atom(bond542,atom_24_10).
double_bond(bond542).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond542).
either_ring_or_chain_topology(bond542).
unmarked(bond542).
has_binding_with(atom_24_6,atom_24_11).
first_bound_atom(bond543,atom_24_6).
second_bound_atom(bond543,atom_24_11).
double_bond(bond543).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond543).
either_ring_or_chain_topology(bond543).
unmarked(bond543).
has_binding_with(atom_24_7,atom_24_9).
first_bound_atom(bond544,atom_24_7).
second_bound_atom(bond544,atom_24_9).
single_bond(bond544).
non_stereo_bond(bond544).
either_ring_or_chain_topology(bond544).
unmarked(bond544).
has_binding_with(atom_24_10,atom_24_11).
first_bound_atom(bond545,atom_24_10).
second_bound_atom(bond545,atom_24_11).
single_bond(bond545).
non_stereo_bond(bond545).
either_ring_or_chain_topology(bond545).
unmarked(bond545).
is_atom(atom_24_1).
atom_number(molecule24,atom_24_1,1).
atom_coordinate_x(atom_24_1,2.3070).
atom_coordinate_y(atom_24_1,-2.6659).
atom_coordinate_z(atom_24_1,0.0000).
atom_symbol(atom_24_1,c).
mass_difference(atom_24_1,0).
charge(atom_24_1,0).
atom_atom_mapping_number(atom_24_1,0).
is_atom(atom_24_2).
atom_number(molecule24,atom_24_2,2).
atom_coordinate_x(atom_24_2,2.3024).
atom_coordinate_y(atom_24_2,-3.9989).
atom_coordinate_z(atom_24_2,0.0000).
atom_symbol(atom_24_2,c).
mass_difference(atom_24_2,0).
charge(atom_24_2,0).
atom_atom_mapping_number(atom_24_2,0).
is_atom(atom_24_3).
atom_number(molecule24,atom_24_3,3).
atom_coordinate_x(atom_24_3,3.4582).
atom_coordinate_y(atom_24_3,-1.9994).
atom_coordinate_z(atom_24_3,0.0000).
atom_symbol(atom_24_3,c).
mass_difference(atom_24_3,0).
charge(atom_24_3,0).
atom_atom_mapping_number(atom_24_3,0).
is_atom(atom_24_4).
atom_number(molecule24,atom_24_4,4).
atom_coordinate_x(atom_24_4,3.4489).
atom_coordinate_y(atom_24_4,-4.6607).
atom_coordinate_z(atom_24_4,0.0000).
atom_symbol(atom_24_4,o).
mass_difference(atom_24_4,0).
charge(atom_24_4,0).
atom_atom_mapping_number(atom_24_4,0).
is_atom(atom_24_5).
atom_number(molecule24,atom_24_5,5).
atom_coordinate_x(atom_24_5,1.1605).
atom_coordinate_y(atom_24_5,-1.9948).
atom_coordinate_z(atom_24_5,0.0000).
atom_symbol(atom_24_5,c).
mass_difference(atom_24_5,0).
charge(atom_24_5,0).
atom_atom_mapping_number(atom_24_5,0).
is_atom(atom_24_6).
atom_number(molecule24,atom_24_6,6).
atom_coordinate_x(atom_24_6,1.1465).
atom_coordinate_y(atom_24_6,-4.6514).
atom_coordinate_z(atom_24_6,0.0000).
atom_symbol(atom_24_6,c).
mass_difference(atom_24_6,0).
charge(atom_24_6,0).
atom_atom_mapping_number(atom_24_6,0).
is_atom(atom_24_7).
atom_number(molecule24,atom_24_7,7).
atom_coordinate_x(atom_24_7,3.4582).
atom_coordinate_y(atom_24_7,-0.6758).
atom_coordinate_z(atom_24_7,0.0000).
atom_symbol(atom_24_7,c).
mass_difference(atom_24_7,0).
charge(atom_24_7,0).
atom_atom_mapping_number(atom_24_7,0).
is_atom(atom_24_8).
atom_number(molecule24,atom_24_8,8).
atom_coordinate_x(atom_24_8,4.6094).
atom_coordinate_y(atom_24_8,-2.6659).
atom_coordinate_z(atom_24_8,0.0000).
atom_symbol(atom_24_8,c).
mass_difference(atom_24_8,0).
charge(atom_24_8,0).
atom_atom_mapping_number(atom_24_8,0).
is_atom(atom_24_9).
atom_number(molecule24,atom_24_9,9).
atom_coordinate_x(atom_24_9,4.6281).
atom_coordinate_y(atom_24_9,0.0000).
atom_coordinate_z(atom_24_9,0.0000).
atom_symbol(atom_24_9,c).
mass_difference(atom_24_9,0).
charge(atom_24_9,0).
atom_atom_mapping_number(atom_24_9,0).
is_atom(atom_24_10).
atom_number(molecule24,atom_24_10,10).
atom_coordinate_x(atom_24_10,0.0093).
atom_coordinate_y(atom_24_10,-2.6566).
atom_coordinate_z(atom_24_10,0.0000).
atom_symbol(atom_24_10,c).
mass_difference(atom_24_10,0).
charge(atom_24_10,0).
atom_atom_mapping_number(atom_24_10,0).
is_atom(atom_24_11).
atom_number(molecule24,atom_24_11,11).
atom_coordinate_x(atom_24_11,0.0000).
atom_coordinate_y(atom_24_11,-3.9849).
atom_coordinate_z(atom_24_11,0.0000).
atom_symbol(atom_24_11,c).
mass_difference(atom_24_11,0).
charge(atom_24_11,0).
atom_atom_mapping_number(atom_24_11,0).
dsstox_rid(molecule24,22331).
dsstox_cid(molecule24,2331).
dsstox_generic_sid(molecule24,22331).
% constf6de34656209f890e274abe646d06888aca099ae1b2c02913e07f7e0 --> 24_NCTRER_v4b
dsstox_fileid(molecule24,constf6de34656209f890e274abe646d06888aca099ae1b2c02913e07f7e0).
structure_formula(molecule24,c10h14o).
structure_molecularweight(molecule24,150.2176).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule24,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule24,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule24,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const346ee6ddcd08b9d9ebe18c5f62bc58716055b069547824010735bcd2 --> 2-sec-butylphenol
testsubstance_chemicalname(molecule24,const346ee6ddcd08b9d9ebe18c5f62bc58716055b069547824010735bcd2).
% const6bf65924a861ae0df204da52d80b891b378f69fc803b64b5adb2d52e --> 89-72-5
testsubstance_casrn(molecule24,const6bf65924a861ae0df204da52d80b891b378f69fc803b64b5adb2d52e).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule24,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const346ee6ddcd08b9d9ebe18c5f62bc58716055b069547824010735bcd2 --> 2-sec-butylphenol
structure_chemicalname_iupac(molecule24,const346ee6ddcd08b9d9ebe18c5f62bc58716055b069547824010735bcd2).
% constae88f93f2708ee13191871c7e0e3204969a1215cdc283a4511f6214c --> C1(=C(O)C=CC=C1)C(CC)C
structure_smiles(molecule24,constae88f93f2708ee13191871c7e0e3204969a1215cdc283a4511f6214c).
% constae88f93f2708ee13191871c7e0e3204969a1215cdc283a4511f6214c --> C1(=C(O)C=CC=C1)C(CC)C
structure_parent_smiles(molecule24,constae88f93f2708ee13191871c7e0e3204969a1215cdc283a4511f6214c).
% const57283633c10f8b3720d13b5434bcb9ff4c442647e831e22da4615c36 --> InChI=1/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3
structure_inchi(molecule24,const57283633c10f8b3720d13b5434bcb9ff4c442647e831e22da4615c36).
% const24b6f4857c6a265a213ecf962e3bcae311c4d8dc3178a6cd01a12800 --> NGFPWHGISWUQOI-UHFFFAOYAN
structure_inchikey(molecule24,const24b6f4857c6a265a213ecf962e3bcae311c4d8dc3178a6cd01a12800).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule24,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule24,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule24,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule24,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule24,0.00028).
log_er_rba(molecule24,-3.54).
mean_er_rba_chemclass(molecule24,0.00088).
f1_ring(molecule24,1).
f2_aromaticring(molecule24,1).
f3_phenolicring(molecule24,1).
f4_heteroatom(molecule24,0).
f5_phenol3nphenyl(molecule24,0).
f6_otherkeyfeatures(molecule24,0).
logp(molecule24,3.46).
number_of_atoms(molecule25,11).
number_of_bonds(molecule25,11).
number_of_atom_lists(molecule25,0).
has_binding_with(atom_25_1,atom_25_2).
first_bound_atom(bond546,atom_25_1).
second_bound_atom(bond546,atom_25_2).
double_bond(bond546).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond546).
either_ring_or_chain_topology(bond546).
unmarked(bond546).
has_binding_with(atom_25_1,atom_25_3).
first_bound_atom(bond547,atom_25_1).
second_bound_atom(bond547,atom_25_3).
single_bond(bond547).
non_stereo_bond(bond547).
either_ring_or_chain_topology(bond547).
unmarked(bond547).
has_binding_with(atom_25_1,atom_25_5).
first_bound_atom(bond548,atom_25_1).
second_bound_atom(bond548,atom_25_5).
single_bond(bond548).
non_stereo_bond(bond548).
either_ring_or_chain_topology(bond548).
unmarked(bond548).
has_binding_with(atom_25_2,atom_25_6).
first_bound_atom(bond549,atom_25_2).
second_bound_atom(bond549,atom_25_6).
single_bond(bond549).
non_stereo_bond(bond549).
either_ring_or_chain_topology(bond549).
unmarked(bond549).
has_binding_with(atom_25_3,atom_25_7).
first_bound_atom(bond550,atom_25_3).
second_bound_atom(bond550,atom_25_7).
double_bond(bond550).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond550).
either_ring_or_chain_topology(bond550).
unmarked(bond550).
has_binding_with(atom_25_4,atom_25_7).
first_bound_atom(bond551,atom_25_4).
second_bound_atom(bond551,atom_25_7).
single_bond(bond551).
non_stereo_bond(bond551).
either_ring_or_chain_topology(bond551).
unmarked(bond551).
has_binding_with(atom_25_4,atom_25_8).
first_bound_atom(bond552,atom_25_4).
second_bound_atom(bond552,atom_25_8).
single_bond(bond552).
non_stereo_bond(bond552).
either_ring_or_chain_topology(bond552).
unmarked(bond552).
has_binding_with(atom_25_4,atom_25_6).
first_bound_atom(bond553,atom_25_4).
second_bound_atom(bond553,atom_25_6).
double_bond(bond553).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond553).
either_ring_or_chain_topology(bond553).
unmarked(bond553).
has_binding_with(atom_25_5,atom_25_9).
first_bound_atom(bond554,atom_25_5).
second_bound_atom(bond554,atom_25_9).
single_bond(bond554).
non_stereo_bond(bond554).
either_ring_or_chain_topology(bond554).
unmarked(bond554).
has_binding_with(atom_25_5,atom_25_10).
first_bound_atom(bond555,atom_25_5).
second_bound_atom(bond555,atom_25_10).
single_bond(bond555).
non_stereo_bond(bond555).
either_ring_or_chain_topology(bond555).
unmarked(bond555).
has_binding_with(atom_25_9,atom_25_11).
first_bound_atom(bond556,atom_25_9).
second_bound_atom(bond556,atom_25_11).
single_bond(bond556).
non_stereo_bond(bond556).
either_ring_or_chain_topology(bond556).
unmarked(bond556).
is_atom(atom_25_1).
atom_number(molecule25,atom_25_1,1).
atom_coordinate_x(atom_25_1,2.3036).
atom_coordinate_y(atom_25_1,-2.6491).
atom_coordinate_z(atom_25_1,0.0000).
atom_symbol(atom_25_1,c).
mass_difference(atom_25_1,0).
charge(atom_25_1,0).
atom_atom_mapping_number(atom_25_1,0).
is_atom(atom_25_2).
atom_number(molecule25,atom_25_2,2).
atom_coordinate_x(atom_25_2,2.2978).
atom_coordinate_y(atom_25_2,-3.9852).
atom_coordinate_z(atom_25_2,0.0000).
atom_symbol(atom_25_2,c).
mass_difference(atom_25_2,0).
charge(atom_25_2,0).
atom_atom_mapping_number(atom_25_2,0).
is_atom(atom_25_3).
atom_number(molecule25,atom_25_3,3).
atom_coordinate_x(atom_25_3,3.4611).
atom_coordinate_y(atom_25_3,-1.9868).
atom_coordinate_z(atom_25_3,0.0000).
atom_symbol(atom_25_3,c).
mass_difference(atom_25_3,0).
charge(atom_25_3,0).
atom_atom_mapping_number(atom_25_3,0).
is_atom(atom_25_4).
atom_number(molecule25,atom_25_4,4).
atom_coordinate_x(atom_25_4,4.6071).
atom_coordinate_y(atom_25_4,-3.9909).
atom_coordinate_z(atom_25_4,0.0000).
atom_symbol(atom_25_4,c).
mass_difference(atom_25_4,0).
charge(atom_25_4,0).
atom_atom_mapping_number(atom_25_4,0).
is_atom(atom_25_5).
atom_number(molecule25,atom_25_5,5).
atom_coordinate_x(atom_25_5,1.1518).
atom_coordinate_y(atom_25_5,-1.9868).
atom_coordinate_z(atom_25_5,0.0000).
atom_symbol(atom_25_5,c).
mass_difference(atom_25_5,0).
charge(atom_25_5,0).
atom_atom_mapping_number(atom_25_5,0).
is_atom(atom_25_6).
atom_number(molecule25,atom_25_6,6).
atom_coordinate_x(atom_25_6,3.4496).
atom_coordinate_y(atom_25_6,-4.6532).
atom_coordinate_z(atom_25_6,0.0000).
atom_symbol(atom_25_6,c).
mass_difference(atom_25_6,0).
charge(atom_25_6,0).
atom_atom_mapping_number(atom_25_6,0).
is_atom(atom_25_7).
atom_number(molecule25,atom_25_7,7).
atom_coordinate_x(atom_25_7,4.6071).
atom_coordinate_y(atom_25_7,-2.6548).
atom_coordinate_z(atom_25_7,0.0000).
atom_symbol(atom_25_7,c).
mass_difference(atom_25_7,0).
charge(atom_25_7,0).
atom_atom_mapping_number(atom_25_7,0).
is_atom(atom_25_8).
atom_number(molecule25,atom_25_8,8).
atom_coordinate_x(atom_25_8,5.7589).
atom_coordinate_y(atom_25_8,-4.6589).
atom_coordinate_z(atom_25_8,0.0000).
atom_symbol(atom_25_8,o).
mass_difference(atom_25_8,0).
charge(atom_25_8,0).
atom_atom_mapping_number(atom_25_8,0).
is_atom(atom_25_9).
atom_number(molecule25,atom_25_9,9).
atom_coordinate_x(atom_25_9,1.1518).
atom_coordinate_y(atom_25_9,-0.6508).
atom_coordinate_z(atom_25_9,0.0000).
atom_symbol(atom_25_9,c).
mass_difference(atom_25_9,0).
charge(atom_25_9,0).
atom_atom_mapping_number(atom_25_9,0).
is_atom(atom_25_10).
atom_number(molecule25,atom_25_10,10).
atom_coordinate_x(atom_25_10,0.0000).
atom_coordinate_y(atom_25_10,-2.6491).
atom_coordinate_z(atom_25_10,0.0000).
atom_symbol(atom_25_10,c).
mass_difference(atom_25_10,0).
charge(atom_25_10,0).
atom_atom_mapping_number(atom_25_10,0).
is_atom(atom_25_11).
atom_number(molecule25,atom_25_11,11).
atom_coordinate_x(atom_25_11,0.0173).
atom_coordinate_y(atom_25_11,0.0000).
atom_coordinate_z(atom_25_11,0.0000).
atom_symbol(atom_25_11,c).
mass_difference(atom_25_11,0).
charge(atom_25_11,0).
atom_atom_mapping_number(atom_25_11,0).
dsstox_rid(molecule25,22332).
dsstox_cid(molecule25,2332).
dsstox_generic_sid(molecule25,22332).
% const2d5f51c48d371234760eaa85629d02a63a0f33bd3bafb7beb048e245 --> 25_NCTRER_v4b
dsstox_fileid(molecule25,const2d5f51c48d371234760eaa85629d02a63a0f33bd3bafb7beb048e245).
structure_formula(molecule25,c10h14o).
structure_molecularweight(molecule25,150.2176).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule25,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule25,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule25,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constb9d94433302ca72fd8f2931a29214207c900d8deb8c71a3c34e29d14 --> 4-sec-butylphenol
testsubstance_chemicalname(molecule25,constb9d94433302ca72fd8f2931a29214207c900d8deb8c71a3c34e29d14).
% constf1449a1d465ada131f7055a6b787292873c4ca56ada4732498be1ff9 --> 99-71-8
testsubstance_casrn(molecule25,constf1449a1d465ada131f7055a6b787292873c4ca56ada4732498be1ff9).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule25,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constb9d94433302ca72fd8f2931a29214207c900d8deb8c71a3c34e29d14 --> 4-sec-butylphenol
structure_chemicalname_iupac(molecule25,constb9d94433302ca72fd8f2931a29214207c900d8deb8c71a3c34e29d14).
% const8df94caa54d8df9cf8f54972e1b1b08e38e3f1baf2a0b9bef2c5e233 --> C1(=CC=C(C=C1)O)C(CC)C
structure_smiles(molecule25,const8df94caa54d8df9cf8f54972e1b1b08e38e3f1baf2a0b9bef2c5e233).
% const8df94caa54d8df9cf8f54972e1b1b08e38e3f1baf2a0b9bef2c5e233 --> C1(=CC=C(C=C1)O)C(CC)C
structure_parent_smiles(molecule25,const8df94caa54d8df9cf8f54972e1b1b08e38e3f1baf2a0b9bef2c5e233).
% constbdcb45710ccd65b76762d75a931aa31a1ffced614dc8270d9bb4cc59 --> InChI=1/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3
structure_inchi(molecule25,constbdcb45710ccd65b76762d75a931aa31a1ffced614dc8270d9bb4cc59).
% constac6748f64353a13d3a56985a3e9c7b479343f56b714b6fab752134eb --> ZUTYZAFDFLLILI-UHFFFAOYAU
structure_inchikey(molecule25,constac6748f64353a13d3a56985a3e9c7b479343f56b714b6fab752134eb).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule25,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule25,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule25,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule25,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule25,0.00042).
log_er_rba(molecule25,-3.37).
mean_er_rba_chemclass(molecule25,0.00088).
f1_ring(molecule25,1).
f2_aromaticring(molecule25,1).
f3_phenolicring(molecule25,1).
f4_heteroatom(molecule25,0).
f5_phenol3nphenyl(molecule25,0).
f6_otherkeyfeatures(molecule25,0).
logp(molecule25,3.46).
number_of_atoms(molecule26,10).
number_of_bonds(molecule26,10).
number_of_atom_lists(molecule26,0).
has_binding_with(atom_26_1,atom_26_2).
first_bound_atom(bond557,atom_26_1).
second_bound_atom(bond557,atom_26_2).
single_bond(bond557).
non_stereo_bond(bond557).
either_ring_or_chain_topology(bond557).
unmarked(bond557).
has_binding_with(atom_26_1,atom_26_3).
first_bound_atom(bond558,atom_26_1).
second_bound_atom(bond558,atom_26_3).
double_bond(bond558).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond558).
either_ring_or_chain_topology(bond558).
unmarked(bond558).
has_binding_with(atom_26_1,atom_26_4).
first_bound_atom(bond559,atom_26_1).
second_bound_atom(bond559,atom_26_4).
single_bond(bond559).
non_stereo_bond(bond559).
either_ring_or_chain_topology(bond559).
unmarked(bond559).
has_binding_with(atom_26_2,atom_26_5).
first_bound_atom(bond560,atom_26_2).
second_bound_atom(bond560,atom_26_5).
single_bond(bond560).
non_stereo_bond(bond560).
either_ring_or_chain_topology(bond560).
unmarked(bond560).
has_binding_with(atom_26_2,atom_26_6).
first_bound_atom(bond561,atom_26_2).
second_bound_atom(bond561,atom_26_6).
single_bond(bond561).
non_stereo_bond(bond561).
either_ring_or_chain_topology(bond561).
unmarked(bond561).
has_binding_with(atom_26_3,atom_26_9).
first_bound_atom(bond562,atom_26_3).
second_bound_atom(bond562,atom_26_9).
single_bond(bond562).
non_stereo_bond(bond562).
either_ring_or_chain_topology(bond562).
unmarked(bond562).
has_binding_with(atom_26_4,atom_26_8).
first_bound_atom(bond563,atom_26_4).
second_bound_atom(bond563,atom_26_8).
double_bond(bond563).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond563).
either_ring_or_chain_topology(bond563).
unmarked(bond563).
has_binding_with(atom_26_5,atom_26_7).
first_bound_atom(bond564,atom_26_5).
second_bound_atom(bond564,atom_26_7).
single_bond(bond564).
non_stereo_bond(bond564).
either_ring_or_chain_topology(bond564).
unmarked(bond564).
has_binding_with(atom_26_8,atom_26_10).
first_bound_atom(bond565,atom_26_8).
second_bound_atom(bond565,atom_26_10).
single_bond(bond565).
non_stereo_bond(bond565).
either_ring_or_chain_topology(bond565).
unmarked(bond565).
has_binding_with(atom_26_9,atom_26_10).
first_bound_atom(bond566,atom_26_9).
second_bound_atom(bond566,atom_26_10).
double_bond(bond566).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond566).
either_ring_or_chain_topology(bond566).
unmarked(bond566).
is_atom(atom_26_1).
atom_number(molecule26,atom_26_1,1).
atom_coordinate_x(atom_26_1,1.1572).
atom_coordinate_y(atom_26_1,-2.6644).
atom_coordinate_z(atom_26_1,0.0000).
atom_symbol(atom_26_1,c).
mass_difference(atom_26_1,0).
charge(atom_26_1,0).
atom_atom_mapping_number(atom_26_1,0).
is_atom(atom_26_2).
atom_number(molecule26,atom_26_2,2).
atom_coordinate_x(atom_26_2,1.1572).
atom_coordinate_y(atom_26_2,-3.9989).
atom_coordinate_z(atom_26_2,0.0000).
atom_symbol(atom_26_2,c).
mass_difference(atom_26_2,0).
charge(atom_26_2,0).
atom_atom_mapping_number(atom_26_2,0).
is_atom(atom_26_3).
atom_number(molecule26,atom_26_3,3).
atom_coordinate_x(atom_26_3,2.3144).
atom_coordinate_y(atom_26_3,-2.0018).
atom_coordinate_z(atom_26_3,0.0000).
atom_symbol(atom_26_3,c).
mass_difference(atom_26_3,0).
charge(atom_26_3,0).
atom_atom_mapping_number(atom_26_3,0).
is_atom(atom_26_4).
atom_number(molecule26,atom_26_4,4).
atom_coordinate_x(atom_26_4,0.0093).
atom_coordinate_y(atom_26_4,-1.9925).
atom_coordinate_z(atom_26_4,0.0000).
atom_symbol(atom_26_4,c).
mass_difference(atom_26_4,0).
charge(atom_26_4,0).
atom_atom_mapping_number(atom_26_4,0).
is_atom(atom_26_5).
atom_number(molecule26,atom_26_5,5).
atom_coordinate_x(atom_26_5,2.3098).
atom_coordinate_y(atom_26_5,-4.6662).
atom_coordinate_z(atom_26_5,0.0000).
atom_symbol(atom_26_5,c).
mass_difference(atom_26_5,0).
charge(atom_26_5,0).
atom_atom_mapping_number(atom_26_5,0).
is_atom(atom_26_6).
atom_number(molecule26,atom_26_6,6).
atom_coordinate_x(atom_26_6,0.0000).
atom_coordinate_y(atom_26_6,-4.6662).
atom_coordinate_z(atom_26_6,0.0000).
atom_symbol(atom_26_6,c).
mass_difference(atom_26_6,0).
charge(atom_26_6,0).
atom_atom_mapping_number(atom_26_6,0).
is_atom(atom_26_7).
atom_number(molecule26,atom_26_7,7).
atom_coordinate_x(atom_26_7,3.4437).
atom_coordinate_y(atom_26_7,-4.0083).
atom_coordinate_z(atom_26_7,0.0000).
atom_symbol(atom_26_7,c).
mass_difference(atom_26_7,0).
charge(atom_26_7,0).
atom_atom_mapping_number(atom_26_7,0).
is_atom(atom_26_8).
atom_number(molecule26,atom_26_8,8).
atom_coordinate_x(atom_26_8,0.0140).
atom_coordinate_y(atom_26_8,-0.6626).
atom_coordinate_z(atom_26_8,0.0000).
atom_symbol(atom_26_8,c).
mass_difference(atom_26_8,0).
charge(atom_26_8,0).
atom_atom_mapping_number(atom_26_8,0).
is_atom(atom_26_9).
atom_number(molecule26,atom_26_9,9).
atom_coordinate_x(atom_26_9,2.3191).
atom_coordinate_y(atom_26_9,-0.6719).
atom_coordinate_z(atom_26_9,0.0000).
atom_symbol(atom_26_9,c).
mass_difference(atom_26_9,0).
charge(atom_26_9,0).
atom_atom_mapping_number(atom_26_9,0).
is_atom(atom_26_10).
atom_number(molecule26,atom_26_10,10).
atom_coordinate_x(atom_26_10,1.1712).
atom_coordinate_y(atom_26_10,0.0000).
atom_coordinate_z(atom_26_10,0.0000).
atom_symbol(atom_26_10,c).
mass_difference(atom_26_10,0).
charge(atom_26_10,0).
atom_atom_mapping_number(atom_26_10,0).
dsstox_rid(molecule26,22333).
dsstox_cid(molecule26,2333).
dsstox_generic_sid(molecule26,22333).
% constab5b71175236012bc9310799e46dc81c8544cc22afa332932ba451ef --> 26_NCTRER_v4b
dsstox_fileid(molecule26,constab5b71175236012bc9310799e46dc81c8544cc22afa332932ba451ef).
structure_formula(molecule26,c10h14).
structure_molecularweight(molecule26,134.2182).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule26,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule26,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule26,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const25b21077182d8e22f1a29d38ac6af92ef9d8fec1126bc70bce039218 --> sec-butylbenzene
testsubstance_chemicalname(molecule26,const25b21077182d8e22f1a29d38ac6af92ef9d8fec1126bc70bce039218).
% const95b881016d947013f30af398d1a5cf4f79f81a995545ebe2342e904e --> 135-98-8
testsubstance_casrn(molecule26,const95b881016d947013f30af398d1a5cf4f79f81a995545ebe2342e904e).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule26,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const25b21077182d8e22f1a29d38ac6af92ef9d8fec1126bc70bce039218 --> sec-butylbenzene
structure_chemicalname_iupac(molecule26,const25b21077182d8e22f1a29d38ac6af92ef9d8fec1126bc70bce039218).
% const35dd759c6ddce420c8ec89829b4e0e2caa903fb622477f7aa1a9fec8 --> C1(C(CC)C)=CC=CC=C1
structure_smiles(molecule26,const35dd759c6ddce420c8ec89829b4e0e2caa903fb622477f7aa1a9fec8).
% const35dd759c6ddce420c8ec89829b4e0e2caa903fb622477f7aa1a9fec8 --> C1(C(CC)C)=CC=CC=C1
structure_parent_smiles(molecule26,const35dd759c6ddce420c8ec89829b4e0e2caa903fb622477f7aa1a9fec8).
% constd5eae1f61bb77b1b1f33e2e86eb623fc32468702bfee1a14ed509fbe --> InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
structure_inchi(molecule26,constd5eae1f61bb77b1b1f33e2e86eb623fc32468702bfee1a14ed509fbe).
% conste01fc700be40486a0eb8b4c0b79fd89372bc40204b90dc40fd08e535 --> ZJMWRROPUADPEA-UHFFFAOYAQ
structure_inchikey(molecule26,conste01fc700be40486a0eb8b4c0b79fd89372bc40204b90dc40fd08e535).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule26,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule26,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule26,rat).
chemclass_erb(molecule26,misc).
er_rba(molecule26,0).
log_er_rba(molecule26,-10000).
f1_ring(molecule26,1).
f2_aromaticring(molecule26,1).
f3_phenolicring(molecule26,0).
f4_heteroatom(molecule26,0).
f5_phenol3nphenyl(molecule26,0).
f6_otherkeyfeatures(molecule26,0).
logp(molecule26,3.94).
number_of_atoms(molecule27,16).
number_of_bonds(molecule27,16).
number_of_atom_lists(molecule27,0).
has_binding_with(atom_27_1,atom_27_2).
first_bound_atom(bond567,atom_27_1).
second_bound_atom(bond567,atom_27_2).
single_bond(bond567).
non_stereo_bond(bond567).
either_ring_or_chain_topology(bond567).
unmarked(bond567).
has_binding_with(atom_27_2,atom_27_3).
first_bound_atom(bond568,atom_27_2).
second_bound_atom(bond568,atom_27_3).
single_bond(bond568).
non_stereo_bond(bond568).
either_ring_or_chain_topology(bond568).
unmarked(bond568).
has_binding_with(atom_27_3,atom_27_4).
first_bound_atom(bond569,atom_27_3).
second_bound_atom(bond569,atom_27_4).
single_bond(bond569).
non_stereo_bond(bond569).
either_ring_or_chain_topology(bond569).
unmarked(bond569).
has_binding_with(atom_27_4,atom_27_5).
first_bound_atom(bond570,atom_27_4).
second_bound_atom(bond570,atom_27_5).
double_bond(bond570).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond570).
either_ring_or_chain_topology(bond570).
unmarked(bond570).
has_binding_with(atom_27_4,atom_27_6).
first_bound_atom(bond571,atom_27_4).
second_bound_atom(bond571,atom_27_6).
single_bond(bond571).
non_stereo_bond(bond571).
either_ring_or_chain_topology(bond571).
unmarked(bond571).
has_binding_with(atom_27_6,atom_27_7).
first_bound_atom(bond572,atom_27_6).
second_bound_atom(bond572,atom_27_7).
double_bond(bond572).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond572).
either_ring_or_chain_topology(bond572).
unmarked(bond572).
has_binding_with(atom_27_6,atom_27_11).
first_bound_atom(bond573,atom_27_6).
second_bound_atom(bond573,atom_27_11).
single_bond(bond573).
non_stereo_bond(bond573).
either_ring_or_chain_topology(bond573).
unmarked(bond573).
has_binding_with(atom_27_7,atom_27_8).
first_bound_atom(bond574,atom_27_7).
second_bound_atom(bond574,atom_27_8).
single_bond(bond574).
non_stereo_bond(bond574).
either_ring_or_chain_topology(bond574).
unmarked(bond574).
has_binding_with(atom_27_8,atom_27_9).
first_bound_atom(bond575,atom_27_8).
second_bound_atom(bond575,atom_27_9).
double_bond(bond575).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond575).
either_ring_or_chain_topology(bond575).
unmarked(bond575).
has_binding_with(atom_27_9,atom_27_10).
first_bound_atom(bond576,atom_27_9).
second_bound_atom(bond576,atom_27_10).
single_bond(bond576).
non_stereo_bond(bond576).
either_ring_or_chain_topology(bond576).
unmarked(bond576).
has_binding_with(atom_27_10,atom_27_11).
first_bound_atom(bond577,atom_27_10).
second_bound_atom(bond577,atom_27_11).
double_bond(bond577).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond577).
either_ring_or_chain_topology(bond577).
unmarked(bond577).
has_binding_with(atom_27_11,atom_27_12).
first_bound_atom(bond578,atom_27_11).
second_bound_atom(bond578,atom_27_12).
single_bond(bond578).
non_stereo_bond(bond578).
either_ring_or_chain_topology(bond578).
unmarked(bond578).
has_binding_with(atom_27_12,atom_27_13).
first_bound_atom(bond579,atom_27_12).
second_bound_atom(bond579,atom_27_13).
double_bond(bond579).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond579).
either_ring_or_chain_topology(bond579).
unmarked(bond579).
has_binding_with(atom_27_12,atom_27_14).
first_bound_atom(bond580,atom_27_12).
second_bound_atom(bond580,atom_27_14).
single_bond(bond580).
non_stereo_bond(bond580).
either_ring_or_chain_topology(bond580).
unmarked(bond580).
has_binding_with(atom_27_14,atom_27_15).
first_bound_atom(bond581,atom_27_14).
second_bound_atom(bond581,atom_27_15).
single_bond(bond581).
non_stereo_bond(bond581).
either_ring_or_chain_topology(bond581).
unmarked(bond581).
has_binding_with(atom_27_15,atom_27_16).
first_bound_atom(bond582,atom_27_15).
second_bound_atom(bond582,atom_27_16).
single_bond(bond582).
non_stereo_bond(bond582).
either_ring_or_chain_topology(bond582).
unmarked(bond582).
is_atom(atom_27_1).
atom_number(molecule27,atom_27_1,1).
atom_coordinate_x(atom_27_1,6.6518).
atom_coordinate_y(atom_27_1,-5.7598).
atom_coordinate_z(atom_27_1,0.0000).
atom_symbol(atom_27_1,c).
mass_difference(atom_27_1,0).
charge(atom_27_1,0).
atom_atom_mapping_number(atom_27_1,0).
is_atom(atom_27_2).
atom_number(molecule27,atom_27_2,2).
atom_coordinate_x(atom_27_2,5.9880).
atom_coordinate_y(atom_27_2,-4.6120).
atom_coordinate_z(atom_27_2,0.0000).
atom_symbol(atom_27_2,c).
mass_difference(atom_27_2,0).
charge(atom_27_2,0).
atom_atom_mapping_number(atom_27_2,0).
is_atom(atom_27_3).
atom_number(molecule27,atom_27_3,3).
atom_coordinate_x(atom_27_3,4.6604).
atom_coordinate_y(atom_27_3,-4.6120).
atom_coordinate_z(atom_27_3,0.0000).
atom_symbol(atom_27_3,o).
mass_difference(atom_27_3,0).
charge(atom_27_3,0).
atom_atom_mapping_number(atom_27_3,0).
is_atom(atom_27_4).
atom_number(molecule27,atom_27_4,4).
atom_coordinate_x(atom_27_4,3.9897).
atom_coordinate_y(atom_27_4,-5.7598).
atom_coordinate_z(atom_27_4,0.0000).
atom_symbol(atom_27_4,c).
mass_difference(atom_27_4,0).
charge(atom_27_4,0).
atom_atom_mapping_number(atom_27_4,0).
is_atom(atom_27_5).
atom_number(molecule27,atom_27_5,5).
atom_coordinate_x(atom_27_5,4.6604).
atom_coordinate_y(atom_27_5,-6.9146).
atom_coordinate_z(atom_27_5,0.0000).
atom_symbol(atom_27_5,o).
mass_difference(atom_27_5,0).
charge(atom_27_5,0).
atom_atom_mapping_number(atom_27_5,0).
is_atom(atom_27_6).
atom_number(molecule27,atom_27_6,6).
atom_coordinate_x(atom_27_6,2.6621).
atom_coordinate_y(atom_27_6,-5.7598).
atom_coordinate_z(atom_27_6,0.0000).
atom_symbol(atom_27_6,c).
mass_difference(atom_27_6,0).
charge(atom_27_6,0).
atom_atom_mapping_number(atom_27_6,0).
is_atom(atom_27_7).
atom_number(molecule27,atom_27_7,7).
atom_coordinate_x(atom_27_7,1.9983).
atom_coordinate_y(atom_27_7,-6.9146).
atom_coordinate_z(atom_27_7,0.0000).
atom_symbol(atom_27_7,c).
mass_difference(atom_27_7,0).
charge(atom_27_7,0).
atom_atom_mapping_number(atom_27_7,0).
is_atom(atom_27_8).
atom_number(molecule27,atom_27_8,8).
atom_coordinate_x(atom_27_8,0.6638).
atom_coordinate_y(atom_27_8,-6.9146).
atom_coordinate_z(atom_27_8,0.0000).
atom_symbol(atom_27_8,c).
mass_difference(atom_27_8,0).
charge(atom_27_8,0).
atom_atom_mapping_number(atom_27_8,0).
is_atom(atom_27_9).
atom_number(molecule27,atom_27_9,9).
atom_coordinate_x(atom_27_9,0.0000).
atom_coordinate_y(atom_27_9,-5.7598).
atom_coordinate_z(atom_27_9,0.0000).
atom_symbol(atom_27_9,c).
mass_difference(atom_27_9,0).
charge(atom_27_9,0).
atom_atom_mapping_number(atom_27_9,0).
is_atom(atom_27_10).
atom_number(molecule27,atom_27_10,10).
atom_coordinate_x(atom_27_10,0.6638).
atom_coordinate_y(atom_27_10,-4.6120).
atom_coordinate_z(atom_27_10,0.0000).
atom_symbol(atom_27_10,c).
mass_difference(atom_27_10,0).
charge(atom_27_10,0).
atom_atom_mapping_number(atom_27_10,0).
is_atom(atom_27_11).
atom_number(molecule27,atom_27_11,11).
atom_coordinate_x(atom_27_11,1.9983).
atom_coordinate_y(atom_27_11,-4.6120).
atom_coordinate_z(atom_27_11,0.0000).
atom_symbol(atom_27_11,c).
mass_difference(atom_27_11,0).
charge(atom_27_11,0).
atom_atom_mapping_number(atom_27_11,0).
is_atom(atom_27_12).
atom_number(molecule27,atom_27_12,12).
atom_coordinate_x(atom_27_12,2.6621).
atom_coordinate_y(atom_27_12,-3.4573).
atom_coordinate_z(atom_27_12,0.0000).
atom_symbol(atom_27_12,c).
mass_difference(atom_27_12,0).
charge(atom_27_12,0).
atom_atom_mapping_number(atom_27_12,0).
is_atom(atom_27_13).
atom_number(molecule27,atom_27_13,13).
atom_coordinate_x(atom_27_13,3.9897).
atom_coordinate_y(atom_27_13,-3.4573).
atom_coordinate_z(atom_27_13,0.0000).
atom_symbol(atom_27_13,o).
mass_difference(atom_27_13,0).
charge(atom_27_13,0).
atom_atom_mapping_number(atom_27_13,0).
is_atom(atom_27_14).
atom_number(molecule27,atom_27_14,14).
atom_coordinate_x(atom_27_14,1.9983).
atom_coordinate_y(atom_27_14,-2.3025).
atom_coordinate_z(atom_27_14,0.0000).
atom_symbol(atom_27_14,o).
mass_difference(atom_27_14,0).
charge(atom_27_14,0).
atom_atom_mapping_number(atom_27_14,0).
is_atom(atom_27_15).
atom_number(molecule27,atom_27_15,15).
atom_coordinate_x(atom_27_15,2.6621).
atom_coordinate_y(atom_27_15,-1.1547).
atom_coordinate_z(atom_27_15,0.0000).
atom_symbol(atom_27_15,c).
mass_difference(atom_27_15,0).
charge(atom_27_15,0).
atom_atom_mapping_number(atom_27_15,0).
is_atom(atom_27_16).
atom_number(molecule27,atom_27_16,16).
atom_coordinate_x(atom_27_16,1.9983).
atom_coordinate_y(atom_27_16,0.0000).
atom_coordinate_z(atom_27_16,0.0000).
atom_symbol(atom_27_16,c).
mass_difference(atom_27_16,0).
charge(atom_27_16,0).
atom_atom_mapping_number(atom_27_16,0).
dsstox_rid(molecule27,22334).
dsstox_cid(molecule27,1780).
dsstox_generic_sid(molecule27,21780).
% const521e6d820e4abd0a8d4e49d9f737745b3a908c7b0e269e00278cd7a9 --> 27_NCTRER_v4b
dsstox_fileid(molecule27,const521e6d820e4abd0a8d4e49d9f737745b3a908c7b0e269e00278cd7a9).
structure_formula(molecule27,c12h14o4).
structure_molecularweight(molecule27,222.2372).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule27,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule27,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule27,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const1438a420374e1719d3e56b3b366771806ca8f26eb3fccefcaf79b92f --> diethyl phthalate
testsubstance_chemicalname(molecule27,const1438a420374e1719d3e56b3b366771806ca8f26eb3fccefcaf79b92f).
% constc3a5d454fca4af7bac8c19113dc17f3f1a7bdded7362b0947ad3a797 --> 84-66-2
testsubstance_casrn(molecule27,constc3a5d454fca4af7bac8c19113dc17f3f1a7bdded7362b0947ad3a797).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule27,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const1438a420374e1719d3e56b3b366771806ca8f26eb3fccefcaf79b92f --> diethyl phthalate
structure_chemicalname_iupac(molecule27,const1438a420374e1719d3e56b3b366771806ca8f26eb3fccefcaf79b92f).
% const091dc1b6bde03c060cfc21e61cf5cb49f081db6980666d66cb99376f --> CCOC(=O)C1=CC=CC=C1C(=O)OCC
structure_smiles(molecule27,const091dc1b6bde03c060cfc21e61cf5cb49f081db6980666d66cb99376f).
% const091dc1b6bde03c060cfc21e61cf5cb49f081db6980666d66cb99376f --> CCOC(=O)C1=CC=CC=C1C(=O)OCC
structure_parent_smiles(molecule27,const091dc1b6bde03c060cfc21e61cf5cb49f081db6980666d66cb99376f).
% const0c2d1875f51b9ede27f62a41f6b9ea99f03df86c33651ee0bc3e1c88 --> InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
structure_inchi(molecule27,const0c2d1875f51b9ede27f62a41f6b9ea99f03df86c33651ee0bc3e1c88).
% consteb845175730037b7c2b640a45f2a27708c7e40363c0cdc596fcfbb78 --> FLKPEMZONWLCSK-UHFFFAOYAV
structure_inchikey(molecule27,consteb845175730037b7c2b640a45f2a27708c7e40363c0cdc596fcfbb78).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule27,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule27,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule27,rat).
chemclass_erb(molecule27,misc).
er_rba(molecule27,0).
log_er_rba(molecule27,-10000).
f1_ring(molecule27,1).
f2_aromaticring(molecule27,1).
f3_phenolicring(molecule27,0).
f4_heteroatom(molecule27,0).
f5_phenol3nphenyl(molecule27,0).
f6_otherkeyfeatures(molecule27,0).
logp(molecule27,2.65).
number_of_atoms(molecule28,21).
number_of_bonds(molecule28,22).
number_of_atom_lists(molecule28,0).
has_binding_with(atom_28_1,atom_28_2).
first_bound_atom(bond583,atom_28_1).
second_bound_atom(bond583,atom_28_2).
single_bond(bond583).
non_stereo_bond(bond583).
either_ring_or_chain_topology(bond583).
unmarked(bond583).
has_binding_with(atom_28_2,atom_28_3).
first_bound_atom(bond584,atom_28_2).
second_bound_atom(bond584,atom_28_3).
single_bond(bond584).
non_stereo_bond(bond584).
either_ring_or_chain_topology(bond584).
unmarked(bond584).
has_binding_with(atom_28_2,atom_28_20).
first_bound_atom(bond585,atom_28_2).
second_bound_atom(bond585,atom_28_20).
single_bond(bond585).
non_stereo_bond(bond585).
either_ring_or_chain_topology(bond585).
unmarked(bond585).
has_binding_with(atom_28_2,atom_28_21).
first_bound_atom(bond586,atom_28_2).
second_bound_atom(bond586,atom_28_21).
single_bond(bond586).
non_stereo_bond(bond586).
either_ring_or_chain_topology(bond586).
unmarked(bond586).
has_binding_with(atom_28_3,atom_28_4).
first_bound_atom(bond587,atom_28_3).
second_bound_atom(bond587,atom_28_4).
single_bond(bond587).
non_stereo_bond(bond587).
either_ring_or_chain_topology(bond587).
unmarked(bond587).
has_binding_with(atom_28_3,atom_28_12).
first_bound_atom(bond588,atom_28_3).
second_bound_atom(bond588,atom_28_12).
single_bond(bond588).
non_stereo_bond(bond588).
either_ring_or_chain_topology(bond588).
unmarked(bond588).
has_binding_with(atom_28_4,atom_28_5).
first_bound_atom(bond589,atom_28_4).
second_bound_atom(bond589,atom_28_5).
double_bond(bond589).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond589).
either_ring_or_chain_topology(bond589).
unmarked(bond589).
has_binding_with(atom_28_4,atom_28_9).
first_bound_atom(bond590,atom_28_4).
second_bound_atom(bond590,atom_28_9).
single_bond(bond590).
non_stereo_bond(bond590).
either_ring_or_chain_topology(bond590).
unmarked(bond590).
has_binding_with(atom_28_5,atom_28_6).
first_bound_atom(bond591,atom_28_5).
second_bound_atom(bond591,atom_28_6).
single_bond(bond591).
non_stereo_bond(bond591).
either_ring_or_chain_topology(bond591).
unmarked(bond591).
has_binding_with(atom_28_6,atom_28_7).
first_bound_atom(bond592,atom_28_6).
second_bound_atom(bond592,atom_28_7).
double_bond(bond592).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond592).
either_ring_or_chain_topology(bond592).
unmarked(bond592).
has_binding_with(atom_28_7,atom_28_8).
first_bound_atom(bond593,atom_28_7).
second_bound_atom(bond593,atom_28_8).
single_bond(bond593).
non_stereo_bond(bond593).
either_ring_or_chain_topology(bond593).
unmarked(bond593).
has_binding_with(atom_28_7,atom_28_10).
first_bound_atom(bond594,atom_28_7).
second_bound_atom(bond594,atom_28_10).
single_bond(bond594).
non_stereo_bond(bond594).
either_ring_or_chain_topology(bond594).
unmarked(bond594).
has_binding_with(atom_28_8,atom_28_9).
first_bound_atom(bond595,atom_28_8).
second_bound_atom(bond595,atom_28_9).
double_bond(bond595).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond595).
either_ring_or_chain_topology(bond595).
unmarked(bond595).
has_binding_with(atom_28_10,atom_28_11).
first_bound_atom(bond596,atom_28_10).
second_bound_atom(bond596,atom_28_11).
single_bond(bond596).
non_stereo_bond(bond596).
either_ring_or_chain_topology(bond596).
unmarked(bond596).
has_binding_with(atom_28_12,atom_28_13).
first_bound_atom(bond597,atom_28_12).
second_bound_atom(bond597,atom_28_13).
double_bond(bond597).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond597).
either_ring_or_chain_topology(bond597).
unmarked(bond597).
has_binding_with(atom_28_12,atom_28_17).
first_bound_atom(bond598,atom_28_12).
second_bound_atom(bond598,atom_28_17).
single_bond(bond598).
non_stereo_bond(bond598).
either_ring_or_chain_topology(bond598).
unmarked(bond598).
has_binding_with(atom_28_13,atom_28_14).
first_bound_atom(bond599,atom_28_13).
second_bound_atom(bond599,atom_28_14).
single_bond(bond599).
non_stereo_bond(bond599).
either_ring_or_chain_topology(bond599).
unmarked(bond599).
has_binding_with(atom_28_14,atom_28_15).
first_bound_atom(bond600,atom_28_14).
second_bound_atom(bond600,atom_28_15).
double_bond(bond600).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond600).
either_ring_or_chain_topology(bond600).
unmarked(bond600).
has_binding_with(atom_28_15,atom_28_16).
first_bound_atom(bond601,atom_28_15).
second_bound_atom(bond601,atom_28_16).
single_bond(bond601).
non_stereo_bond(bond601).
either_ring_or_chain_topology(bond601).
unmarked(bond601).
has_binding_with(atom_28_15,atom_28_18).
first_bound_atom(bond602,atom_28_15).
second_bound_atom(bond602,atom_28_18).
single_bond(bond602).
non_stereo_bond(bond602).
either_ring_or_chain_topology(bond602).
unmarked(bond602).
has_binding_with(atom_28_16,atom_28_17).
first_bound_atom(bond603,atom_28_16).
second_bound_atom(bond603,atom_28_17).
double_bond(bond603).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond603).
either_ring_or_chain_topology(bond603).
unmarked(bond603).
has_binding_with(atom_28_18,atom_28_19).
first_bound_atom(bond604,atom_28_18).
second_bound_atom(bond604,atom_28_19).
single_bond(bond604).
non_stereo_bond(bond604).
either_ring_or_chain_topology(bond604).
unmarked(bond604).
is_atom(atom_28_1).
atom_number(molecule28,atom_28_1,1).
atom_coordinate_x(atom_28_1,4.4361).
atom_coordinate_y(atom_28_1,-1.3366).
atom_coordinate_z(atom_28_1,0.0000).
atom_symbol(atom_28_1,cl).
mass_difference(atom_28_1,0).
charge(atom_28_1,0).
atom_atom_mapping_number(atom_28_1,0).
is_atom(atom_28_2).
atom_number(molecule28,atom_28_2,2).
atom_coordinate_x(atom_28_2,5.7611).
atom_coordinate_y(atom_28_2,-1.3366).
atom_coordinate_z(atom_28_2,0.0000).
atom_symbol(atom_28_2,c).
mass_difference(atom_28_2,0).
charge(atom_28_2,0).
atom_atom_mapping_number(atom_28_2,0).
is_atom(atom_28_3).
atom_number(molecule28,atom_28_3,3).
atom_coordinate_x(atom_28_3,5.7611).
atom_coordinate_y(atom_28_3,-2.6616).
atom_coordinate_z(atom_28_3,0.0000).
atom_symbol(atom_28_3,c).
mass_difference(atom_28_3,0).
charge(atom_28_3,0).
atom_atom_mapping_number(atom_28_3,0).
is_atom(atom_28_4).
atom_number(molecule28,atom_28_4,4).
atom_coordinate_x(atom_28_4,6.9133).
atom_coordinate_y(atom_28_4,-3.3299).
atom_coordinate_z(atom_28_4,0.0000).
atom_symbol(atom_28_4,c).
mass_difference(atom_28_4,0).
charge(atom_28_4,0).
atom_atom_mapping_number(atom_28_4,0).
is_atom(atom_28_5).
atom_number(molecule28,atom_28_5,5).
atom_coordinate_x(atom_28_5,8.0656).
atom_coordinate_y(atom_28_5,-2.6616).
atom_coordinate_z(atom_28_5,0.0000).
atom_symbol(atom_28_5,c).
mass_difference(atom_28_5,0).
charge(atom_28_5,0).
atom_atom_mapping_number(atom_28_5,0).
is_atom(atom_28_6).
atom_number(molecule28,atom_28_6,6).
atom_coordinate_x(atom_28_6,9.2178).
atom_coordinate_y(atom_28_6,-3.3299).
atom_coordinate_z(atom_28_6,0.0000).
atom_symbol(atom_28_6,c).
mass_difference(atom_28_6,0).
charge(atom_28_6,0).
atom_atom_mapping_number(atom_28_6,0).
is_atom(atom_28_7).
atom_number(molecule28,atom_28_7,7).
atom_coordinate_x(atom_28_7,9.2178).
atom_coordinate_y(atom_28_7,-4.6550).
atom_coordinate_z(atom_28_7,0.0000).
atom_symbol(atom_28_7,c).
mass_difference(atom_28_7,0).
charge(atom_28_7,0).
atom_atom_mapping_number(atom_28_7,0).
is_atom(atom_28_8).
atom_number(molecule28,atom_28_8,8).
atom_coordinate_x(atom_28_8,8.0656).
atom_coordinate_y(atom_28_8,-5.3233).
atom_coordinate_z(atom_28_8,0.0000).
atom_symbol(atom_28_8,c).
mass_difference(atom_28_8,0).
charge(atom_28_8,0).
atom_atom_mapping_number(atom_28_8,0).
is_atom(atom_28_9).
atom_number(molecule28,atom_28_9,9).
atom_coordinate_x(atom_28_9,6.9133).
atom_coordinate_y(atom_28_9,-4.6550).
atom_coordinate_z(atom_28_9,0.0000).
atom_symbol(atom_28_9,c).
mass_difference(atom_28_9,0).
charge(atom_28_9,0).
atom_atom_mapping_number(atom_28_9,0).
is_atom(atom_28_10).
atom_number(molecule28,atom_28_10,10).
atom_coordinate_x(atom_28_10,10.3700).
atom_coordinate_y(atom_28_10,-5.3233).
atom_coordinate_z(atom_28_10,0.0000).
atom_symbol(atom_28_10,o).
mass_difference(atom_28_10,0).
charge(atom_28_10,0).
atom_atom_mapping_number(atom_28_10,0).
is_atom(atom_28_11).
atom_number(molecule28,atom_28_11,11).
atom_coordinate_x(atom_28_11,11.5222).
atom_coordinate_y(atom_28_11,-4.6550).
atom_coordinate_z(atom_28_11,0.0000).
atom_symbol(atom_28_11,c).
mass_difference(atom_28_11,0).
charge(atom_28_11,0).
atom_atom_mapping_number(atom_28_11,0).
is_atom(atom_28_12).
atom_number(molecule28,atom_28_12,12).
atom_coordinate_x(atom_28_12,4.6089).
atom_coordinate_y(atom_28_12,-3.3299).
atom_coordinate_z(atom_28_12,0.0000).
atom_symbol(atom_28_12,c).
mass_difference(atom_28_12,0).
charge(atom_28_12,0).
atom_atom_mapping_number(atom_28_12,0).
is_atom(atom_28_13).
atom_number(molecule28,atom_28_13,13).
atom_coordinate_x(atom_28_13,4.6089).
atom_coordinate_y(atom_28_13,-4.6550).
atom_coordinate_z(atom_28_13,0.0000).
atom_symbol(atom_28_13,c).
mass_difference(atom_28_13,0).
charge(atom_28_13,0).
atom_atom_mapping_number(atom_28_13,0).
is_atom(atom_28_14).
atom_number(molecule28,atom_28_14,14).
atom_coordinate_x(atom_28_14,3.4567).
atom_coordinate_y(atom_28_14,-5.3233).
atom_coordinate_z(atom_28_14,0.0000).
atom_symbol(atom_28_14,c).
mass_difference(atom_28_14,0).
charge(atom_28_14,0).
atom_atom_mapping_number(atom_28_14,0).
is_atom(atom_28_15).
atom_number(molecule28,atom_28_15,15).
atom_coordinate_x(atom_28_15,2.3044).
atom_coordinate_y(atom_28_15,-4.6550).
atom_coordinate_z(atom_28_15,0.0000).
atom_symbol(atom_28_15,c).
mass_difference(atom_28_15,0).
charge(atom_28_15,0).
atom_atom_mapping_number(atom_28_15,0).
is_atom(atom_28_16).
atom_number(molecule28,atom_28_16,16).
atom_coordinate_x(atom_28_16,2.3044).
atom_coordinate_y(atom_28_16,-3.3299).
atom_coordinate_z(atom_28_16,0.0000).
atom_symbol(atom_28_16,c).
mass_difference(atom_28_16,0).
charge(atom_28_16,0).
atom_atom_mapping_number(atom_28_16,0).
is_atom(atom_28_17).
atom_number(molecule28,atom_28_17,17).
atom_coordinate_x(atom_28_17,3.4567).
atom_coordinate_y(atom_28_17,-2.6616).
atom_coordinate_z(atom_28_17,0.0000).
atom_symbol(atom_28_17,c).
mass_difference(atom_28_17,0).
charge(atom_28_17,0).
atom_atom_mapping_number(atom_28_17,0).
is_atom(atom_28_18).
atom_number(molecule28,atom_28_18,18).
atom_coordinate_x(atom_28_18,1.1522).
atom_coordinate_y(atom_28_18,-5.3233).
atom_coordinate_z(atom_28_18,0.0000).
atom_symbol(atom_28_18,o).
mass_difference(atom_28_18,0).
charge(atom_28_18,0).
atom_atom_mapping_number(atom_28_18,0).
is_atom(atom_28_19).
atom_number(molecule28,atom_28_19,19).
atom_coordinate_x(atom_28_19,0.0000).
atom_coordinate_y(atom_28_19,-4.6550).
atom_coordinate_z(atom_28_19,0.0000).
atom_symbol(atom_28_19,c).
mass_difference(atom_28_19,0).
charge(atom_28_19,0).
atom_atom_mapping_number(atom_28_19,0).
is_atom(atom_28_20).
atom_number(molecule28,atom_28_20,20).
atom_coordinate_x(atom_28_20,5.7611).
atom_coordinate_y(atom_28_20,0.0000).
atom_coordinate_z(atom_28_20,0.0000).
atom_symbol(atom_28_20,cl).
mass_difference(atom_28_20,0).
charge(atom_28_20,0).
atom_atom_mapping_number(atom_28_20,0).
is_atom(atom_28_21).
atom_number(molecule28,atom_28_21,21).
atom_coordinate_x(atom_28_21,7.0862).
atom_coordinate_y(atom_28_21,-1.3366).
atom_coordinate_z(atom_28_21,0.0000).
atom_symbol(atom_28_21,cl).
mass_difference(atom_28_21,0).
charge(atom_28_21,0).
atom_atom_mapping_number(atom_28_21,0).
dsstox_rid(molecule28,22335).
dsstox_cid(molecule28,827).
dsstox_generic_sid(molecule28,20827).
% const20483a74b750de28488ae6dd8e2bcfdb11243a113ce4afb9d182b44e --> 28_NCTRER_v4b
dsstox_fileid(molecule28,const20483a74b750de28488ae6dd8e2bcfdb11243a113ce4afb9d182b44e).
structure_formula(molecule28,c16h15cl3o2).
structure_molecularweight(molecule28,345.6481).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule28,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule28,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule28,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const0a6126faa888f12ed8e9f647f91ae9dd6ad74e90c325d42a379c8b62 --> p,p'-methoxychlor
testsubstance_chemicalname(molecule28,const0a6126faa888f12ed8e9f647f91ae9dd6ad74e90c325d42a379c8b62).
% const48682ba64bd5d22b30752119f0662b3106dca37a2cadb8e46565f7ee --> 72-43-5
testsubstance_casrn(molecule28,const48682ba64bd5d22b30752119f0662b3106dca37a2cadb8e46565f7ee).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule28,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% consta5991aa0b36e76769af11291468a938b781982bca3d0f0b23a7457be --> 1,1'-(2,2,2-trichloroethane-1,1-diyl)bis[4-(methyloxy)benzene]
structure_chemicalname_iupac(molecule28,consta5991aa0b36e76769af11291468a938b781982bca3d0f0b23a7457be).
% constb2e21322aca617793f659a5a3ed28a516c0199674ded6fd0ed4e8b51 --> ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl
structure_smiles(molecule28,constb2e21322aca617793f659a5a3ed28a516c0199674ded6fd0ed4e8b51).
% constb2e21322aca617793f659a5a3ed28a516c0199674ded6fd0ed4e8b51 --> ClC(C(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC)(Cl)Cl
structure_parent_smiles(molecule28,constb2e21322aca617793f659a5a3ed28a516c0199674ded6fd0ed4e8b51).
% constcc153d38091ccdc79fe31d8df54d12b8a0f2de862cb4fe5278e85a2d --> InChI=1/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3
structure_inchi(molecule28,constcc153d38091ccdc79fe31d8df54d12b8a0f2de862cb4fe5278e85a2d).
% const3139f5545b32ed80d1444cd3a5563d7b37860c7fe58487498d3597de --> IAKOZHOLGAGEJT-UHFFFAOYAO
structure_inchikey(molecule28,const3139f5545b32ed80d1444cd3a5563d7b37860c7fe58487498d3597de).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule28,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule28,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule28,rat).
% const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf --> Diphenylmethanes DDTs
chemclass_erb(molecule28,const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf).
er_rba(molecule28,0).
log_er_rba(molecule28,-10000).
mean_er_rba_chemclass(molecule28,0.0087).
f1_ring(molecule28,1).
f2_aromaticring(molecule28,1).
f3_phenolicring(molecule28,0).
f4_heteroatom(molecule28,0).
f5_phenol3nphenyl(molecule28,0).
f6_otherkeyfeatures(molecule28,0).
logp(molecule28,5.67).
number_of_atoms(molecule29,18).
number_of_bonds(molecule29,20).
number_of_atom_lists(molecule29,0).
has_binding_with(atom_29_1,atom_29_2).
first_bound_atom(bond605,atom_29_1).
second_bound_atom(bond605,atom_29_2).
single_bond(bond605).
non_stereo_bond(bond605).
either_ring_or_chain_topology(bond605).
unmarked(bond605).
has_binding_with(atom_29_1,atom_29_4).
first_bound_atom(bond606,atom_29_1).
second_bound_atom(bond606,atom_29_4).
single_bond(bond606).
non_stereo_bond(bond606).
either_ring_or_chain_topology(bond606).
unmarked(bond606).
has_binding_with(atom_29_1,atom_29_18).
first_bound_atom(bond607,atom_29_1).
second_bound_atom(bond607,atom_29_18).
single_bond(bond607).
non_stereo_bond(bond607).
either_ring_or_chain_topology(bond607).
unmarked(bond607).
has_binding_with(atom_29_2,atom_29_3).
first_bound_atom(bond608,atom_29_2).
second_bound_atom(bond608,atom_29_3).
single_bond(bond608).
non_stereo_bond(bond608).
either_ring_or_chain_topology(bond608).
unmarked(bond608).
has_binding_with(atom_29_3,atom_29_5).
first_bound_atom(bond609,atom_29_3).
second_bound_atom(bond609,atom_29_5).
single_bond(bond609).
non_stereo_bond(bond609).
either_ring_or_chain_topology(bond609).
unmarked(bond609).
has_binding_with(atom_29_3,atom_29_6).
first_bound_atom(bond610,atom_29_3).
second_bound_atom(bond610,atom_29_6).
single_bond(bond610).
non_stereo_bond(bond610).
either_ring_or_chain_topology(bond610).
unmarked(bond610).
has_binding_with(atom_29_4,atom_29_5).
first_bound_atom(bond611,atom_29_4).
second_bound_atom(bond611,atom_29_5).
single_bond(bond611).
non_stereo_bond(bond611).
either_ring_or_chain_topology(bond611).
unmarked(bond611).
has_binding_with(atom_29_4,atom_29_17).
first_bound_atom(bond612,atom_29_4).
second_bound_atom(bond612,atom_29_17).
single_bond(bond612).
non_stereo_bond(bond612).
either_ring_or_chain_topology(bond612).
unmarked(bond612).
has_binding_with(atom_29_5,atom_29_9).
first_bound_atom(bond613,atom_29_5).
second_bound_atom(bond613,atom_29_9).
single_bond(bond613).
non_stereo_bond(bond613).
either_ring_or_chain_topology(bond613).
unmarked(bond613).
has_binding_with(atom_29_6,atom_29_7).
first_bound_atom(bond614,atom_29_6).
second_bound_atom(bond614,atom_29_7).
single_bond(bond614).
non_stereo_bond(bond614).
either_ring_or_chain_topology(bond614).
unmarked(bond614).
has_binding_with(atom_29_6,atom_29_11).
first_bound_atom(bond615,atom_29_6).
second_bound_atom(bond615,atom_29_11).
single_bond(bond615).
non_stereo_bond(bond615).
either_ring_or_chain_topology(bond615).
unmarked(bond615).
has_binding_with(atom_29_6,atom_29_14).
first_bound_atom(bond616,atom_29_6).
second_bound_atom(bond616,atom_29_14).
single_bond(bond616).
non_stereo_bond(bond616).
either_ring_or_chain_topology(bond616).
unmarked(bond616).
has_binding_with(atom_29_7,atom_29_8).
first_bound_atom(bond617,atom_29_7).
second_bound_atom(bond617,atom_29_8).
double_bond(bond617).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond617).
either_ring_or_chain_topology(bond617).
unmarked(bond617).
has_binding_with(atom_29_7,atom_29_15).
first_bound_atom(bond618,atom_29_7).
second_bound_atom(bond618,atom_29_15).
single_bond(bond618).
non_stereo_bond(bond618).
either_ring_or_chain_topology(bond618).
unmarked(bond618).
has_binding_with(atom_29_8,atom_29_9).
first_bound_atom(bond619,atom_29_8).
second_bound_atom(bond619,atom_29_9).
single_bond(bond619).
non_stereo_bond(bond619).
either_ring_or_chain_topology(bond619).
unmarked(bond619).
has_binding_with(atom_29_8,atom_29_16).
first_bound_atom(bond620,atom_29_8).
second_bound_atom(bond620,atom_29_16).
single_bond(bond620).
non_stereo_bond(bond620).
either_ring_or_chain_topology(bond620).
unmarked(bond620).
has_binding_with(atom_29_9,atom_29_11).
first_bound_atom(bond621,atom_29_9).
second_bound_atom(bond621,atom_29_11).
single_bond(bond621).
non_stereo_bond(bond621).
either_ring_or_chain_topology(bond621).
unmarked(bond621).
has_binding_with(atom_29_9,atom_29_10).
first_bound_atom(bond622,atom_29_9).
second_bound_atom(bond622,atom_29_10).
single_bond(bond622).
non_stereo_bond(bond622).
either_ring_or_chain_topology(bond622).
unmarked(bond622).
has_binding_with(atom_29_11,atom_29_12).
first_bound_atom(bond623,atom_29_11).
second_bound_atom(bond623,atom_29_12).
single_bond(bond623).
non_stereo_bond(bond623).
either_ring_or_chain_topology(bond623).
unmarked(bond623).
has_binding_with(atom_29_11,atom_29_13).
first_bound_atom(bond624,atom_29_11).
second_bound_atom(bond624,atom_29_13).
single_bond(bond624).
non_stereo_bond(bond624).
either_ring_or_chain_topology(bond624).
unmarked(bond624).
is_atom(atom_29_1).
atom_number(molecule29,atom_29_1,1).
atom_coordinate_x(atom_29_1,1.2603).
atom_coordinate_y(atom_29_1,-3.3292).
atom_coordinate_z(atom_29_1,0.0000).
atom_symbol(atom_29_1,c).
mass_difference(atom_29_1,0).
charge(atom_29_1,0).
atom_atom_mapping_number(atom_29_1,0).
is_atom(atom_29_2).
atom_number(molecule29,atom_29_2,2).
atom_coordinate_x(atom_29_2,3.2499).
atom_coordinate_y(atom_29_2,-2.1798).
atom_coordinate_z(atom_29_2,0.0000).
atom_symbol(atom_29_2,c).
mass_difference(atom_29_2,0).
charge(atom_29_2,0).
atom_atom_mapping_number(atom_29_2,0).
is_atom(atom_29_3).
atom_number(molecule29,atom_29_3,3).
atom_coordinate_x(atom_29_3,4.3755).
atom_coordinate_y(atom_29_3,-2.4810).
atom_coordinate_z(atom_29_3,0.0000).
atom_symbol(atom_29_3,c).
mass_difference(atom_29_3,0).
charge(atom_29_3,0).
atom_atom_mapping_number(atom_29_3,0).
is_atom(atom_29_4).
atom_number(molecule29,atom_29_4,4).
atom_coordinate_x(atom_29_4,2.5445).
atom_coordinate_y(atom_29_4,-2.9883).
atom_coordinate_z(atom_29_4,0.0000).
atom_symbol(atom_29_4,c).
mass_difference(atom_29_4,0).
charge(atom_29_4,0).
atom_atom_mapping_number(atom_29_4,0).
is_atom(atom_29_5).
atom_number(molecule29,atom_29_5,5).
atom_coordinate_x(atom_29_5,3.8603).
atom_coordinate_y(atom_29_5,-3.3292).
atom_coordinate_z(atom_29_5,0.0000).
atom_symbol(atom_29_5,c).
mass_difference(atom_29_5,0).
charge(atom_29_5,0).
atom_atom_mapping_number(atom_29_5,0).
is_atom(atom_29_6).
atom_number(molecule29,atom_29_6,6).
atom_coordinate_x(atom_29_6,5.7706).
atom_coordinate_y(atom_29_6,-2.1085).
atom_coordinate_z(atom_29_6,0.0000).
atom_symbol(atom_29_6,c).
mass_difference(atom_29_6,0).
charge(atom_29_6,0).
atom_atom_mapping_number(atom_29_6,0).
is_atom(atom_29_7).
atom_number(molecule29,atom_29_7,7).
atom_coordinate_x(atom_29_7,6.8724).
atom_coordinate_y(atom_29_7,-2.7981).
atom_coordinate_z(atom_29_7,0.0000).
atom_symbol(atom_29_7,c).
mass_difference(atom_29_7,0).
charge(atom_29_7,0).
atom_atom_mapping_number(atom_29_7,0).
is_atom(atom_29_8).
atom_number(molecule29,atom_29_8,8).
atom_coordinate_x(atom_29_8,6.2620).
atom_coordinate_y(atom_29_8,-3.6145).
atom_coordinate_z(atom_29_8,0.0000).
atom_symbol(atom_29_8,c).
mass_difference(atom_29_8,0).
charge(atom_29_8,0).
atom_atom_mapping_number(atom_29_8,0).
is_atom(atom_29_9).
atom_number(molecule29,atom_29_9,9).
atom_coordinate_x(atom_29_9,5.2474).
atom_coordinate_y(atom_29_9,-3.1707).
atom_coordinate_z(atom_29_9,0.0000).
atom_symbol(atom_29_9,c).
mass_difference(atom_29_9,0).
charge(atom_29_9,0).
atom_atom_mapping_number(atom_29_9,0).
is_atom(atom_29_10).
atom_number(molecule29,atom_29_10,10).
atom_coordinate_x(atom_29_10,4.4310).
atom_coordinate_y(atom_29_10,-4.2249).
atom_coordinate_z(atom_29_10,0.0000).
atom_symbol(atom_29_10,cl).
mass_difference(atom_29_10,0).
charge(atom_29_10,0).
atom_atom_mapping_number(atom_29_10,0).
is_atom(atom_29_11).
atom_number(molecule29,atom_29_11,11).
atom_coordinate_x(atom_29_11,5.4456).
atom_coordinate_y(atom_29_11,-1.0939).
atom_coordinate_z(atom_29_11,0.0000).
atom_symbol(atom_29_11,c).
mass_difference(atom_29_11,0).
charge(atom_29_11,0).
atom_atom_mapping_number(atom_29_11,0).
is_atom(atom_29_12).
atom_number(molecule29,atom_29_12,12).
atom_coordinate_x(atom_29_12,6.0163).
atom_coordinate_y(atom_29_12,-0.1585).
atom_coordinate_z(atom_29_12,0.0000).
atom_symbol(atom_29_12,cl).
mass_difference(atom_29_12,0).
charge(atom_29_12,0).
atom_atom_mapping_number(atom_29_12,0).
is_atom(atom_29_13).
atom_number(molecule29,atom_29_13,13).
atom_coordinate_x(atom_29_13,4.5499).
atom_coordinate_y(atom_29_13,0.0000).
atom_coordinate_z(atom_29_13,0.0000).
atom_symbol(atom_29_13,cl).
mass_difference(atom_29_13,0).
charge(atom_29_13,0).
atom_atom_mapping_number(atom_29_13,0).
is_atom(atom_29_14).
atom_number(molecule29,atom_29_14,14).
atom_coordinate_x(atom_29_14,6.5474).
atom_coordinate_y(atom_29_14,-1.2603).
atom_coordinate_z(atom_29_14,0.0000).
atom_symbol(atom_29_14,cl).
mass_difference(atom_29_14,0).
charge(atom_29_14,0).
atom_atom_mapping_number(atom_29_14,0).
is_atom(atom_29_15).
atom_number(molecule29,atom_29_15,15).
atom_coordinate_x(atom_29_15,7.9266).
atom_coordinate_y(atom_29_15,-2.2749).
atom_coordinate_z(atom_29_15,0.0000).
atom_symbol(atom_29_15,cl).
mass_difference(atom_29_15,0).
charge(atom_29_15,0).
atom_atom_mapping_number(atom_29_15,0).
is_atom(atom_29_16).
atom_number(molecule29,atom_29_16,16).
atom_coordinate_x(atom_29_16,6.8724).
atom_coordinate_y(atom_29_16,-4.5499).
atom_coordinate_z(atom_29_16,0.0000).
atom_symbol(atom_29_16,cl).
mass_difference(atom_29_16,0).
charge(atom_29_16,0).
atom_atom_mapping_number(atom_29_16,0).
is_atom(atom_29_17).
atom_number(molecule29,atom_29_17,17).
atom_coordinate_x(atom_29_17,1.9896).
atom_coordinate_y(atom_29_17,-4.0584).
atom_coordinate_z(atom_29_17,0.0000).
atom_symbol(atom_29_17,cl).
mass_difference(atom_29_17,0).
charge(atom_29_17,0).
atom_atom_mapping_number(atom_29_17,0).
is_atom(atom_29_18).
atom_number(molecule29,atom_29_18,18).
atom_coordinate_x(atom_29_18,0.0000).
atom_coordinate_y(atom_29_18,-2.4335).
atom_coordinate_z(atom_29_18,0.0000).
atom_symbol(atom_29_18,cl).
mass_difference(atom_29_18,0).
charge(atom_29_18,0).
atom_atom_mapping_number(atom_29_18,0).
dsstox_rid(molecule29,22336).
dsstox_cid(molecule29,267).
dsstox_generic_sid(molecule29,20267).
% const5f49a099044f8c41400f4fd3ca000647794dc384733b86022d35fdc0 --> 29_NCTRER_v4b
dsstox_fileid(molecule29,const5f49a099044f8c41400f4fd3ca000647794dc384733b86022d35fdc0).
structure_formula(molecule29,c10h6cl8).
structure_molecularweight(molecule29,409.7786).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule29,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule29,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule29,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule29,chlordane).
% constc9ebbbcc5c1c04ad13c22cdcc93908cc3b5f5442dfd513ca53b1d3dc --> 57-74-9
testsubstance_casrn(molecule29,constc9ebbbcc5c1c04ad13c22cdcc93908cc3b5f5442dfd513ca53b1d3dc).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule29,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constc6b5fea668a5158872b7dfb1a5005ec03606f0397d262b8fd69c66ca --> mixture of alpha- [5103-71-9] and beta-chlordane [5103-74-2], structure shown alpha-, stereochem
chemicalnote(molecule29,constc6b5fea668a5158872b7dfb1a5005ec03606f0397d262b8fd69c66ca).
% const048283a1aeaf833f20cd0cf968070401bd09d2b75b9220aa4c971f3f --> 1,2,4,5,6,7,8,8-octachloro-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoindene
structure_chemicalname_iupac(molecule29,const048283a1aeaf833f20cd0cf968070401bd09d2b75b9220aa4c971f3f).
% const8cc2276916c5c5db19ddc9c3e0bbfad338baea36dc82ce4d85eea6bc --> ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12
structure_smiles(molecule29,const8cc2276916c5c5db19ddc9c3e0bbfad338baea36dc82ce4d85eea6bc).
% const8cc2276916c5c5db19ddc9c3e0bbfad338baea36dc82ce4d85eea6bc --> ClC2(C(Cl)3Cl)C(Cl)=C(Cl)C3(Cl)C1CC(Cl)C(Cl)C12
structure_parent_smiles(molecule29,const8cc2276916c5c5db19ddc9c3e0bbfad338baea36dc82ce4d85eea6bc).
% constf70caa6138b282e32f56fbc4614641d1324f62db2561d0f0c3a5690c --> InChI=1/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2
structure_inchi(molecule29,constf70caa6138b282e32f56fbc4614641d1324f62db2561d0f0c3a5690c).
% constb63f5e0df43264fbff2461292b9478ed7ec77cfd99fac05a0321b618 --> BIWJNBZANLAXMG-UHFFFAOYAF
structure_inchikey(molecule29,constb63f5e0df43264fbff2461292b9478ed7ec77cfd99fac05a0321b618).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule29,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule29,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule29,rat).
chemclass_erb(molecule29,misc).
er_rba(molecule29,0).
log_er_rba(molecule29,-10000).
f1_ring(molecule29,1).
f2_aromaticring(molecule29,0).
f3_phenolicring(molecule29,0).
f4_heteroatom(molecule29,0).
f5_phenol3nphenyl(molecule29,0).
f6_otherkeyfeatures(molecule29,0).
logp(molecule29,6.26).
number_of_atoms(molecule30,14).
number_of_bonds(molecule30,14).
number_of_atom_lists(molecule30,0).
has_binding_with(atom_30_1,atom_30_2).
first_bound_atom(bond625,atom_30_1).
second_bound_atom(bond625,atom_30_2).
single_bond(bond625).
non_stereo_bond(bond625).
either_ring_or_chain_topology(bond625).
unmarked(bond625).
has_binding_with(atom_30_2,atom_30_3).
first_bound_atom(bond626,atom_30_2).
second_bound_atom(bond626,atom_30_3).
double_bond(bond626).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond626).
either_ring_or_chain_topology(bond626).
unmarked(bond626).
has_binding_with(atom_30_2,atom_30_7).
first_bound_atom(bond627,atom_30_2).
second_bound_atom(bond627,atom_30_7).
single_bond(bond627).
non_stereo_bond(bond627).
either_ring_or_chain_topology(bond627).
unmarked(bond627).
has_binding_with(atom_30_3,atom_30_4).
first_bound_atom(bond628,atom_30_3).
second_bound_atom(bond628,atom_30_4).
single_bond(bond628).
non_stereo_bond(bond628).
either_ring_or_chain_topology(bond628).
unmarked(bond628).
has_binding_with(atom_30_3,atom_30_10).
first_bound_atom(bond629,atom_30_3).
second_bound_atom(bond629,atom_30_10).
single_bond(bond629).
non_stereo_bond(bond629).
either_ring_or_chain_topology(bond629).
unmarked(bond629).
has_binding_with(atom_30_4,atom_30_5).
first_bound_atom(bond630,atom_30_4).
second_bound_atom(bond630,atom_30_5).
double_bond(bond630).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond630).
either_ring_or_chain_topology(bond630).
unmarked(bond630).
has_binding_with(atom_30_5,atom_30_6).
first_bound_atom(bond631,atom_30_5).
second_bound_atom(bond631,atom_30_6).
single_bond(bond631).
non_stereo_bond(bond631).
either_ring_or_chain_topology(bond631).
unmarked(bond631).
has_binding_with(atom_30_5,atom_30_9).
first_bound_atom(bond632,atom_30_5).
second_bound_atom(bond632,atom_30_9).
single_bond(bond632).
non_stereo_bond(bond632).
either_ring_or_chain_topology(bond632).
unmarked(bond632).
has_binding_with(atom_30_6,atom_30_7).
first_bound_atom(bond633,atom_30_6).
second_bound_atom(bond633,atom_30_7).
double_bond(bond633).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond633).
either_ring_or_chain_topology(bond633).
unmarked(bond633).
has_binding_with(atom_30_6,atom_30_8).
first_bound_atom(bond634,atom_30_6).
second_bound_atom(bond634,atom_30_8).
single_bond(bond634).
non_stereo_bond(bond634).
either_ring_or_chain_topology(bond634).
unmarked(bond634).
has_binding_with(atom_30_10,atom_30_11).
first_bound_atom(bond635,atom_30_10).
second_bound_atom(bond635,atom_30_11).
single_bond(bond635).
non_stereo_bond(bond635).
either_ring_or_chain_topology(bond635).
unmarked(bond635).
has_binding_with(atom_30_11,atom_30_12).
first_bound_atom(bond636,atom_30_11).
second_bound_atom(bond636,atom_30_12).
single_bond(bond636).
non_stereo_bond(bond636).
either_ring_or_chain_topology(bond636).
unmarked(bond636).
has_binding_with(atom_30_12,atom_30_13).
first_bound_atom(bond637,atom_30_12).
second_bound_atom(bond637,atom_30_13).
double_bond(bond637).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond637).
either_ring_or_chain_topology(bond637).
unmarked(bond637).
has_binding_with(atom_30_12,atom_30_14).
first_bound_atom(bond638,atom_30_12).
second_bound_atom(bond638,atom_30_14).
single_bond(bond638).
non_stereo_bond(bond638).
either_ring_or_chain_topology(bond638).
unmarked(bond638).
is_atom(atom_30_1).
atom_number(molecule30,atom_30_1,1).
atom_coordinate_x(atom_30_1,3.4580).
atom_coordinate_y(atom_30_1,-3.9899).
atom_coordinate_z(atom_30_1,0.0000).
atom_symbol(atom_30_1,cl).
mass_difference(atom_30_1,0).
charge(atom_30_1,0).
atom_atom_mapping_number(atom_30_1,0).
is_atom(atom_30_2).
atom_number(molecule30,atom_30_2,2).
atom_coordinate_x(atom_30_2,4.6025).
atom_coordinate_y(atom_30_2,-3.3290).
atom_coordinate_z(atom_30_2,0.0000).
atom_symbol(atom_30_2,c).
mass_difference(atom_30_2,0).
charge(atom_30_2,0).
atom_atom_mapping_number(atom_30_2,0).
is_atom(atom_30_3).
atom_number(molecule30,atom_30_3,3).
atom_coordinate_x(atom_30_3,4.6025).
atom_coordinate_y(atom_30_3,-1.9990).
atom_coordinate_z(atom_30_3,0.0000).
atom_symbol(atom_30_3,c).
mass_difference(atom_30_3,0).
charge(atom_30_3,0).
atom_atom_mapping_number(atom_30_3,0).
is_atom(atom_30_4).
atom_number(molecule30,atom_30_4,4).
atom_coordinate_x(atom_30_4,5.7552).
atom_coordinate_y(atom_30_4,-1.3300).
atom_coordinate_z(atom_30_4,0.0000).
atom_symbol(atom_30_4,c).
mass_difference(atom_30_4,0).
charge(atom_30_4,0).
atom_atom_mapping_number(atom_30_4,0).
is_atom(atom_30_5).
atom_number(molecule30,atom_30_5,5).
atom_coordinate_x(atom_30_5,6.9078).
atom_coordinate_y(atom_30_5,-1.9990).
atom_coordinate_z(atom_30_5,0.0000).
atom_symbol(atom_30_5,c).
mass_difference(atom_30_5,0).
charge(atom_30_5,0).
atom_atom_mapping_number(atom_30_5,0).
is_atom(atom_30_6).
atom_number(molecule30,atom_30_6,6).
atom_coordinate_x(atom_30_6,6.9078).
atom_coordinate_y(atom_30_6,-3.3290).
atom_coordinate_z(atom_30_6,0.0000).
atom_symbol(atom_30_6,c).
mass_difference(atom_30_6,0).
charge(atom_30_6,0).
atom_atom_mapping_number(atom_30_6,0).
is_atom(atom_30_7).
atom_number(molecule30,atom_30_7,7).
atom_coordinate_x(atom_30_7,5.7552).
atom_coordinate_y(atom_30_7,-3.9899).
atom_coordinate_z(atom_30_7,0.0000).
atom_symbol(atom_30_7,c).
mass_difference(atom_30_7,0).
charge(atom_30_7,0).
atom_atom_mapping_number(atom_30_7,0).
is_atom(atom_30_8).
atom_number(molecule30,atom_30_8,8).
atom_coordinate_x(atom_30_8,8.0605).
atom_coordinate_y(atom_30_8,-3.9899).
atom_coordinate_z(atom_30_8,0.0000).
atom_symbol(atom_30_8,cl).
mass_difference(atom_30_8,0).
charge(atom_30_8,0).
atom_atom_mapping_number(atom_30_8,0).
is_atom(atom_30_9).
atom_number(molecule30,atom_30_9,9).
atom_coordinate_x(atom_30_9,8.0605).
atom_coordinate_y(atom_30_9,-1.3300).
atom_coordinate_z(atom_30_9,0.0000).
atom_symbol(atom_30_9,cl).
mass_difference(atom_30_9,0).
charge(atom_30_9,0).
atom_atom_mapping_number(atom_30_9,0).
is_atom(atom_30_10).
atom_number(molecule30,atom_30_10,10).
atom_coordinate_x(atom_30_10,3.4580).
atom_coordinate_y(atom_30_10,-1.3300).
atom_coordinate_z(atom_30_10,0.0000).
atom_symbol(atom_30_10,o).
mass_difference(atom_30_10,0).
charge(atom_30_10,0).
atom_atom_mapping_number(atom_30_10,0).
is_atom(atom_30_11).
atom_number(molecule30,atom_30_11,11).
atom_coordinate_x(atom_30_11,2.3053).
atom_coordinate_y(atom_30_11,-1.9990).
atom_coordinate_z(atom_30_11,0.0000).
atom_symbol(atom_30_11,c).
mass_difference(atom_30_11,0).
charge(atom_30_11,0).
atom_atom_mapping_number(atom_30_11,0).
is_atom(atom_30_12).
atom_number(molecule30,atom_30_12,12).
atom_coordinate_x(atom_30_12,1.1527).
atom_coordinate_y(atom_30_12,-1.3300).
atom_coordinate_z(atom_30_12,0.0000).
atom_symbol(atom_30_12,c).
mass_difference(atom_30_12,0).
charge(atom_30_12,0).
atom_atom_mapping_number(atom_30_12,0).
is_atom(atom_30_13).
atom_number(molecule30,atom_30_13,13).
atom_coordinate_x(atom_30_13,1.1527).
atom_coordinate_y(atom_30_13,0.0000).
atom_coordinate_z(atom_30_13,0.0000).
atom_symbol(atom_30_13,o).
mass_difference(atom_30_13,0).
charge(atom_30_13,0).
atom_atom_mapping_number(atom_30_13,0).
is_atom(atom_30_14).
atom_number(molecule30,atom_30_14,14).
atom_coordinate_x(atom_30_14,0.0000).
atom_coordinate_y(atom_30_14,-1.9990).
atom_coordinate_z(atom_30_14,0.0000).
atom_symbol(atom_30_14,o).
mass_difference(atom_30_14,0).
charge(atom_30_14,0).
atom_atom_mapping_number(atom_30_14,0).
dsstox_rid(molecule30,22337).
dsstox_cid(molecule30,1388).
dsstox_generic_sid(molecule30,21388).
% const51aa4048efdf7b9cfca25cc1996a90bce49cd69b08880877dcbb12ec --> 30_NCTRER_v4b
dsstox_fileid(molecule30,const51aa4048efdf7b9cfca25cc1996a90bce49cd69b08880877dcbb12ec).
structure_formula(molecule30,c8h5cl3o3).
structure_molecularweight(molecule30,255.4825).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule30,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule30,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule30,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constf2641f17cfd5ebdbe3104ba69145f5c98d3582e4495c7256419e391d --> 2,4,5-T
testsubstance_chemicalname(molecule30,constf2641f17cfd5ebdbe3104ba69145f5c98d3582e4495c7256419e391d).
% constf9bf9262a5ac83ac777b1049da94000d112143b5138d89926309cb77 --> 93-76-5
testsubstance_casrn(molecule30,constf9bf9262a5ac83ac777b1049da94000d112143b5138d89926309cb77).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule30,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const9a9c77378a7f468a88efd9b95b586708baf411875951115fd4465670 --> (2,4,5-trichlorophenoxy)acetic acid
structure_chemicalname_iupac(molecule30,const9a9c77378a7f468a88efd9b95b586708baf411875951115fd4465670).
% const732efc9b4ba9dcc1b168be25be47eb62e446f796e7acce7acfcd9f26 --> ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O
structure_smiles(molecule30,const732efc9b4ba9dcc1b168be25be47eb62e446f796e7acce7acfcd9f26).
% const732efc9b4ba9dcc1b168be25be47eb62e446f796e7acce7acfcd9f26 --> ClC1=C(C=C(C(=C1)Cl)Cl)OCC(=O)O
structure_parent_smiles(molecule30,const732efc9b4ba9dcc1b168be25be47eb62e446f796e7acce7acfcd9f26).
% constbe180bba5103bafce40159cf090b18c5f994578c77e5f6f30c893875 --> InChI=1/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/f/h12H
structure_inchi(molecule30,constbe180bba5103bafce40159cf090b18c5f994578c77e5f6f30c893875).
% constcc745990df1e7fd18c33807a8661aed998e4b187cc86c0fbb5430c6a --> SMYMJHWAQXWPDB-XWKXFZRBCJ
structure_inchikey(molecule30,constcc745990df1e7fd18c33807a8661aed998e4b187cc86c0fbb5430c6a).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule30,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule30,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule30,rat).
chemclass_erb(molecule30,misc).
er_rba(molecule30,0).
log_er_rba(molecule30,-10000).
f1_ring(molecule30,1).
f2_aromaticring(molecule30,1).
f3_phenolicring(molecule30,0).
f4_heteroatom(molecule30,0).
f5_phenol3nphenyl(molecule30,0).
f6_otherkeyfeatures(molecule30,0).
logp(molecule30,3.26).
number_of_atoms(molecule31,22).
number_of_bonds(molecule31,26).
number_of_atom_lists(molecule31,0).
has_binding_with(atom_31_1,atom_31_3).
first_bound_atom(bond639,atom_31_1).
second_bound_atom(bond639,atom_31_3).
single_bond(bond639).
non_stereo_bond(bond639).
either_ring_or_chain_topology(bond639).
unmarked(bond639).
has_binding_with(atom_31_1,atom_31_5).
first_bound_atom(bond640,atom_31_1).
second_bound_atom(bond640,atom_31_5).
single_bond(bond640).
non_stereo_bond(bond640).
either_ring_or_chain_topology(bond640).
unmarked(bond640).
has_binding_with(atom_31_1,atom_31_7).
first_bound_atom(bond641,atom_31_1).
second_bound_atom(bond641,atom_31_7).
single_bond(bond641).
non_stereo_bond(bond641).
either_ring_or_chain_topology(bond641).
unmarked(bond641).
has_binding_with(atom_31_1,atom_31_13).
first_bound_atom(bond642,atom_31_1).
second_bound_atom(bond642,atom_31_13).
single_bond(bond642).
non_stereo_bond(bond642).
either_ring_or_chain_topology(bond642).
unmarked(bond642).
has_binding_with(atom_31_2,atom_31_7).
first_bound_atom(bond643,atom_31_2).
second_bound_atom(bond643,atom_31_7).
single_bond(bond643).
non_stereo_bond(bond643).
either_ring_or_chain_topology(bond643).
unmarked(bond643).
has_binding_with(atom_31_2,atom_31_4).
first_bound_atom(bond644,atom_31_2).
second_bound_atom(bond644,atom_31_4).
single_bond(bond644).
non_stereo_bond(bond644).
either_ring_or_chain_topology(bond644).
unmarked(bond644).
has_binding_with(atom_31_2,atom_31_14).
first_bound_atom(bond645,atom_31_2).
second_bound_atom(bond645,atom_31_14).
single_bond(bond645).
non_stereo_bond(bond645).
either_ring_or_chain_topology(bond645).
unmarked(bond645).
has_binding_with(atom_31_2,atom_31_5).
first_bound_atom(bond646,atom_31_2).
second_bound_atom(bond646,atom_31_5).
single_bond(bond646).
non_stereo_bond(bond646).
either_ring_or_chain_topology(bond646).
unmarked(bond646).
has_binding_with(atom_31_3,atom_31_6).
first_bound_atom(bond647,atom_31_3).
second_bound_atom(bond647,atom_31_6).
single_bond(bond647).
non_stereo_bond(bond647).
either_ring_or_chain_topology(bond647).
unmarked(bond647).
has_binding_with(atom_31_3,atom_31_8).
first_bound_atom(bond648,atom_31_3).
second_bound_atom(bond648,atom_31_8).
single_bond(bond648).
non_stereo_bond(bond648).
either_ring_or_chain_topology(bond648).
unmarked(bond648).
has_binding_with(atom_31_3,atom_31_11).
first_bound_atom(bond649,atom_31_3).
second_bound_atom(bond649,atom_31_11).
single_bond(bond649).
non_stereo_bond(bond649).
either_ring_or_chain_topology(bond649).
unmarked(bond649).
has_binding_with(atom_31_4,atom_31_12).
first_bound_atom(bond650,atom_31_4).
second_bound_atom(bond650,atom_31_12).
single_bond(bond650).
non_stereo_bond(bond650).
either_ring_or_chain_topology(bond650).
unmarked(bond650).
has_binding_with(atom_31_4,atom_31_8).
first_bound_atom(bond651,atom_31_4).
second_bound_atom(bond651,atom_31_8).
single_bond(bond651).
non_stereo_bond(bond651).
either_ring_or_chain_topology(bond651).
unmarked(bond651).
has_binding_with(atom_31_4,atom_31_6).
first_bound_atom(bond652,atom_31_4).
second_bound_atom(bond652,atom_31_6).
single_bond(bond652).
non_stereo_bond(bond652).
either_ring_or_chain_topology(bond652).
unmarked(bond652).
has_binding_with(atom_31_5,atom_31_9).
first_bound_atom(bond653,atom_31_5).
second_bound_atom(bond653,atom_31_9).
single_bond(bond653).
non_stereo_bond(bond653).
either_ring_or_chain_topology(bond653).
unmarked(bond653).
has_binding_with(atom_31_5,atom_31_16).
first_bound_atom(bond654,atom_31_5).
second_bound_atom(bond654,atom_31_16).
single_bond(bond654).
non_stereo_bond(bond654).
either_ring_or_chain_topology(bond654).
unmarked(bond654).
has_binding_with(atom_31_6,atom_31_18).
first_bound_atom(bond655,atom_31_6).
second_bound_atom(bond655,atom_31_18).
single_bond(bond655).
non_stereo_bond(bond655).
either_ring_or_chain_topology(bond655).
unmarked(bond655).
has_binding_with(atom_31_6,atom_31_9).
first_bound_atom(bond656,atom_31_6).
second_bound_atom(bond656,atom_31_9).
single_bond(bond656).
non_stereo_bond(bond656).
either_ring_or_chain_topology(bond656).
unmarked(bond656).
has_binding_with(atom_31_7,atom_31_10).
first_bound_atom(bond657,atom_31_7).
second_bound_atom(bond657,atom_31_10).
single_bond(bond657).
non_stereo_bond(bond657).
either_ring_or_chain_topology(bond657).
unmarked(bond657).
has_binding_with(atom_31_7,atom_31_17).
first_bound_atom(bond658,atom_31_7).
second_bound_atom(bond658,atom_31_17).
single_bond(bond658).
non_stereo_bond(bond658).
either_ring_or_chain_topology(bond658).
unmarked(bond658).
has_binding_with(atom_31_8,atom_31_15).
first_bound_atom(bond659,atom_31_8).
second_bound_atom(bond659,atom_31_15).
single_bond(bond659).
non_stereo_bond(bond659).
either_ring_or_chain_topology(bond659).
unmarked(bond659).
has_binding_with(atom_31_8,atom_31_10).
first_bound_atom(bond660,atom_31_8).
second_bound_atom(bond660,atom_31_10).
single_bond(bond660).
non_stereo_bond(bond660).
either_ring_or_chain_topology(bond660).
unmarked(bond660).
has_binding_with(atom_31_9,atom_31_19).
first_bound_atom(bond661,atom_31_9).
second_bound_atom(bond661,atom_31_19).
single_bond(bond661).
non_stereo_bond(bond661).
either_ring_or_chain_topology(bond661).
unmarked(bond661).
has_binding_with(atom_31_9,atom_31_20).
first_bound_atom(bond662,atom_31_9).
second_bound_atom(bond662,atom_31_20).
single_bond(bond662).
non_stereo_bond(bond662).
either_ring_or_chain_topology(bond662).
unmarked(bond662).
has_binding_with(atom_31_10,atom_31_21).
first_bound_atom(bond663,atom_31_10).
second_bound_atom(bond663,atom_31_21).
single_bond(bond663).
non_stereo_bond(bond663).
either_ring_or_chain_topology(bond663).
unmarked(bond663).
has_binding_with(atom_31_10,atom_31_22).
first_bound_atom(bond664,atom_31_10).
second_bound_atom(bond664,atom_31_22).
single_bond(bond664).
non_stereo_bond(bond664).
either_ring_or_chain_topology(bond664).
unmarked(bond664).
is_atom(atom_31_1).
atom_number(molecule31,atom_31_1,1).
atom_coordinate_x(atom_31_1,2.0888).
atom_coordinate_y(atom_31_1,-1.6738).
atom_coordinate_z(atom_31_1,0.0000).
atom_symbol(atom_31_1,c).
mass_difference(atom_31_1,0).
charge(atom_31_1,0).
atom_atom_mapping_number(atom_31_1,0).
is_atom(atom_31_2).
atom_number(molecule31,atom_31_2,2).
atom_coordinate_x(atom_31_2,3.6129).
atom_coordinate_y(atom_31_2,-3.1434).
atom_coordinate_z(atom_31_2,0.0000).
atom_symbol(atom_31_2,c).
mass_difference(atom_31_2,0).
charge(atom_31_2,0).
atom_atom_mapping_number(atom_31_2,0).
is_atom(atom_31_3).
atom_number(molecule31,atom_31_3,3).
atom_coordinate_x(atom_31_3,3.2727).
atom_coordinate_y(atom_31_3,-2.7488).
atom_coordinate_z(atom_31_3,0.0000).
atom_symbol(atom_31_3,c).
mass_difference(atom_31_3,0).
charge(atom_31_3,0).
atom_atom_mapping_number(atom_31_3,0).
is_atom(atom_31_4).
atom_number(molecule31,atom_31_4,4).
atom_coordinate_x(atom_31_4,4.8171).
atom_coordinate_y(atom_31_4,-4.2116).
atom_coordinate_z(atom_31_4,0.0000).
atom_symbol(atom_31_4,c).
mass_difference(atom_31_4,0).
charge(atom_31_4,0).
atom_atom_mapping_number(atom_31_4,0).
is_atom(atom_31_5).
atom_number(molecule31,atom_31_5,5).
atom_coordinate_x(atom_31_5,2.0888).
atom_coordinate_y(atom_31_5,-3.1434).
atom_coordinate_z(atom_31_5,0.0000).
atom_symbol(atom_31_5,c).
mass_difference(atom_31_5,0).
charge(atom_31_5,0).
atom_atom_mapping_number(atom_31_5,0).
is_atom(atom_31_6).
atom_number(molecule31,atom_31_6,6).
atom_coordinate_x(atom_31_6,3.2727).
atom_coordinate_y(atom_31_6,-4.2116).
atom_coordinate_z(atom_31_6,0.0000).
atom_symbol(atom_31_6,c).
mass_difference(atom_31_6,0).
charge(atom_31_6,0).
atom_atom_mapping_number(atom_31_6,0).
is_atom(atom_31_7).
atom_number(molecule31,atom_31_7,7).
atom_coordinate_x(atom_31_7,3.6129).
atom_coordinate_y(atom_31_7,-1.6738).
atom_coordinate_z(atom_31_7,0.0000).
atom_symbol(atom_31_7,c).
mass_difference(atom_31_7,0).
charge(atom_31_7,0).
atom_atom_mapping_number(atom_31_7,0).
is_atom(atom_31_8).
atom_number(molecule31,atom_31_8,8).
atom_coordinate_x(atom_31_8,4.8171).
atom_coordinate_y(atom_31_8,-2.7488).
atom_coordinate_z(atom_31_8,0.0000).
atom_symbol(atom_31_8,c).
mass_difference(atom_31_8,0).
charge(atom_31_8,0).
atom_atom_mapping_number(atom_31_8,0).
is_atom(atom_31_9).
atom_number(molecule31,atom_31_9,9).
atom_coordinate_x(atom_31_9,0.8777).
atom_coordinate_y(atom_31_9,-4.9668).
atom_coordinate_z(atom_31_9,0.0000).
atom_symbol(atom_31_9,c).
mass_difference(atom_31_9,0).
charge(atom_31_9,0).
atom_atom_mapping_number(atom_31_9,0).
is_atom(atom_31_10).
atom_number(molecule31,atom_31_10,10).
atom_coordinate_x(atom_31_10,6.0895).
atom_coordinate_y(atom_31_10,-0.8641).
atom_coordinate_z(atom_31_10,0.0000).
atom_symbol(atom_31_10,c).
mass_difference(atom_31_10,0).
charge(atom_31_10,0).
atom_atom_mapping_number(atom_31_10,0).
is_atom(atom_31_11).
atom_number(molecule31,atom_31_11,11).
atom_coordinate_x(atom_31_11,2.5855).
atom_coordinate_y(atom_31_11,-2.7488).
atom_coordinate_z(atom_31_11,0.0000).
atom_symbol(atom_31_11,cl).
mass_difference(atom_31_11,0).
charge(atom_31_11,0).
atom_atom_mapping_number(atom_31_11,0).
is_atom(atom_31_12).
atom_number(molecule31,atom_31_12,12).
atom_coordinate_x(atom_31_12,5.5656).
atom_coordinate_y(atom_31_12,-4.2116).
atom_coordinate_z(atom_31_12,0.0000).
atom_symbol(atom_31_12,cl).
mass_difference(atom_31_12,0).
charge(atom_31_12,0).
atom_atom_mapping_number(atom_31_12,0).
is_atom(atom_31_13).
atom_number(molecule31,atom_31_13,13).
atom_coordinate_x(atom_31_13,1.3336).
atom_coordinate_y(atom_31_13,-1.6738).
atom_coordinate_z(atom_31_13,0.0000).
atom_symbol(atom_31_13,cl).
mass_difference(atom_31_13,0).
charge(atom_31_13,0).
atom_atom_mapping_number(atom_31_13,0).
is_atom(atom_31_14).
atom_number(molecule31,atom_31_14,14).
atom_coordinate_x(atom_31_14,4.3953).
atom_coordinate_y(atom_31_14,-3.1434).
atom_coordinate_z(atom_31_14,0.0000).
atom_symbol(atom_31_14,cl).
mass_difference(atom_31_14,0).
charge(atom_31_14,0).
atom_atom_mapping_number(atom_31_14,0).
is_atom(atom_31_15).
atom_number(molecule31,atom_31_15,15).
atom_coordinate_x(atom_31_15,5.5928).
atom_coordinate_y(atom_31_15,-2.7488).
atom_coordinate_z(atom_31_15,0.0000).
atom_symbol(atom_31_15,cl).
mass_difference(atom_31_15,0).
charge(atom_31_15,0).
atom_atom_mapping_number(atom_31_15,0).
is_atom(atom_31_16).
atom_number(molecule31,atom_31_16,16).
atom_coordinate_x(atom_31_16,1.3131).
atom_coordinate_y(atom_31_16,-3.1434).
atom_coordinate_z(atom_31_16,0.0000).
atom_symbol(atom_31_16,cl).
mass_difference(atom_31_16,0).
charge(atom_31_16,0).
atom_atom_mapping_number(atom_31_16,0).
is_atom(atom_31_17).
atom_number(molecule31,atom_31_17,17).
atom_coordinate_x(atom_31_17,3.6129).
atom_coordinate_y(atom_31_17,-1.0070).
atom_coordinate_z(atom_31_17,0.0000).
atom_symbol(atom_31_17,cl).
mass_difference(atom_31_17,0).
charge(atom_31_17,0).
atom_atom_mapping_number(atom_31_17,0).
is_atom(atom_31_18).
atom_number(molecule31,atom_31_18,18).
atom_coordinate_x(atom_31_18,3.2727).
atom_coordinate_y(atom_31_18,-4.8852).
atom_coordinate_z(atom_31_18,0.0000).
atom_symbol(atom_31_18,cl).
mass_difference(atom_31_18,0).
charge(atom_31_18,0).
atom_atom_mapping_number(atom_31_18,0).
is_atom(atom_31_19).
atom_number(molecule31,atom_31_19,19).
atom_coordinate_x(atom_31_19,0.0000).
atom_coordinate_y(atom_31_19,-4.3341).
atom_coordinate_z(atom_31_19,0.0000).
atom_symbol(atom_31_19,cl).
mass_difference(atom_31_19,0).
charge(atom_31_19,0).
atom_atom_mapping_number(atom_31_19,0).
is_atom(atom_31_20).
atom_number(molecule31,atom_31_20,20).
atom_coordinate_x(atom_31_20,0.6668).
atom_coordinate_y(atom_31_20,-5.9398).
atom_coordinate_z(atom_31_20,0.0000).
atom_symbol(atom_31_20,cl).
mass_difference(atom_31_20,0).
charge(atom_31_20,0).
atom_atom_mapping_number(atom_31_20,0).
is_atom(atom_31_21).
atom_number(molecule31,atom_31_21,21).
atom_coordinate_x(atom_31_21,6.3616).
atom_coordinate_y(atom_31_21,0.0000).
atom_coordinate_z(atom_31_21,0.0000).
atom_symbol(atom_31_21,cl).
mass_difference(atom_31_21,0).
charge(atom_31_21,0).
atom_atom_mapping_number(atom_31_21,0).
is_atom(atom_31_22).
atom_number(molecule31,atom_31_22,22).
atom_coordinate_x(atom_31_22,6.8039).
atom_coordinate_y(atom_31_22,-1.4764).
atom_coordinate_z(atom_31_22,0.0000).
atom_symbol(atom_31_22,cl).
mass_difference(atom_31_22,0).
charge(atom_31_22,0).
atom_atom_mapping_number(atom_31_22,0).
dsstox_rid(molecule31,22338).
dsstox_cid(molecule31,895).
dsstox_generic_sid(molecule31,20895).
% const266925cb09108debee94108ad683304ac1a5c6fd0b1b1843606e7d0e --> 31_NCTRER_v4b
dsstox_fileid(molecule31,const266925cb09108debee94108ad683304ac1a5c6fd0b1b1843606e7d0e).
structure_formula(molecule31,c10cl12).
structure_molecularweight(molecule31,545.543).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule31,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule31,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule31,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule31,mirex).
% conste61580ff59d7ff006371627c93c943ee382f3d8d968e8b39b0d69967 --> 2385-85-5
testsubstance_casrn(molecule31,conste61580ff59d7ff006371627c93c943ee382f3d8d968e8b39b0d69967).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule31,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule31,stereochem).
% const3b7ce7096b239de2bfa659a421db23d8ffa744db84e9df744fcdb3fb --> 1,1a,2,2,3,3a,4,5,5,5a,5b,6-dodecachlorooctahydro-1H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene
structure_chemicalname_iupac(molecule31,const3b7ce7096b239de2bfa659a421db23d8ffa744db84e9df744fcdb3fb).
% const60357ace3ef676dd3a62c15b0aa3a540c2487a608fef8722f77a653c --> ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl
structure_smiles(molecule31,const60357ace3ef676dd3a62c15b0aa3a540c2487a608fef8722f77a653c).
% const60357ace3ef676dd3a62c15b0aa3a540c2487a608fef8722f77a653c --> ClC53C1(Cl)C4(Cl)C2(Cl)C1(Cl)C(Cl)(Cl)C5(Cl)C2(Cl)C3(Cl)C4(Cl)Cl
structure_parent_smiles(molecule31,const60357ace3ef676dd3a62c15b0aa3a540c2487a608fef8722f77a653c).
% constdddd6bf7f73af9f1906b423fcc4ff91985f13988c80962dabab986e4 --> InChI=1/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18
structure_inchi(molecule31,constdddd6bf7f73af9f1906b423fcc4ff91985f13988c80962dabab986e4).
% const5cb0391c6e696ae0e64b7fe4f819a0d87e8e6b0a3d7ca341b739f9c5 --> GVYLCNUFSHDAAW-UHFFFAOYAV
structure_inchikey(molecule31,const5cb0391c6e696ae0e64b7fe4f819a0d87e8e6b0a3d7ca341b739f9c5).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule31,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule31,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule31,rat).
chemclass_erb(molecule31,misc).
er_rba(molecule31,0).
log_er_rba(molecule31,-10000).
f1_ring(molecule31,1).
f2_aromaticring(molecule31,0).
f3_phenolicring(molecule31,0).
f4_heteroatom(molecule31,0).
f5_phenol3nphenyl(molecule31,0).
f6_otherkeyfeatures(molecule31,0).
logp(molecule31,7.01).
number_of_atoms(molecule32,17).
number_of_bonds(molecule32,19).
number_of_atom_lists(molecule32,0).
has_binding_with(atom_32_1,atom_32_3).
first_bound_atom(bond665,atom_32_1).
second_bound_atom(bond665,atom_32_3).
single_bond(bond665).
non_stereo_bond(bond665).
either_ring_or_chain_topology(bond665).
unmarked(bond665).
has_binding_with(atom_32_1,atom_32_4).
first_bound_atom(bond666,atom_32_1).
second_bound_atom(bond666,atom_32_4).
single_bond(bond666).
non_stereo_bond(bond666).
either_ring_or_chain_topology(bond666).
unmarked(bond666).
has_binding_with(atom_32_1,atom_32_6).
first_bound_atom(bond667,atom_32_1).
second_bound_atom(bond667,atom_32_6).
single_bond(bond667).
non_stereo_bond(bond667).
either_ring_or_chain_topology(bond667).
unmarked(bond667).
has_binding_with(atom_32_1,atom_32_11).
first_bound_atom(bond668,atom_32_1).
second_bound_atom(bond668,atom_32_11).
single_bond(bond668).
non_stereo_bond(bond668).
either_ring_or_chain_topology(bond668).
unmarked(bond668).
has_binding_with(atom_32_2,atom_32_3).
first_bound_atom(bond669,atom_32_2).
second_bound_atom(bond669,atom_32_3).
single_bond(bond669).
non_stereo_bond(bond669).
either_ring_or_chain_topology(bond669).
unmarked(bond669).
has_binding_with(atom_32_2,atom_32_12).
first_bound_atom(bond670,atom_32_2).
second_bound_atom(bond670,atom_32_12).
single_bond(bond670).
non_stereo_bond(bond670).
either_ring_or_chain_topology(bond670).
unmarked(bond670).
has_binding_with(atom_32_2,atom_32_7).
first_bound_atom(bond671,atom_32_2).
second_bound_atom(bond671,atom_32_7).
single_bond(bond671).
non_stereo_bond(bond671).
either_ring_or_chain_topology(bond671).
unmarked(bond671).
has_binding_with(atom_32_2,atom_32_5).
first_bound_atom(bond672,atom_32_2).
second_bound_atom(bond672,atom_32_5).
single_bond(bond672).
non_stereo_bond(bond672).
either_ring_or_chain_topology(bond672).
unmarked(bond672).
has_binding_with(atom_32_3,atom_32_13).
first_bound_atom(bond673,atom_32_3).
second_bound_atom(bond673,atom_32_13).
single_bond(bond673).
non_stereo_bond(bond673).
either_ring_or_chain_topology(bond673).
unmarked(bond673).
has_binding_with(atom_32_3,atom_32_14).
first_bound_atom(bond674,atom_32_3).
second_bound_atom(bond674,atom_32_14).
single_bond(bond674).
non_stereo_bond(bond674).
either_ring_or_chain_topology(bond674).
unmarked(bond674).
has_binding_with(atom_32_4,atom_32_5).
first_bound_atom(bond675,atom_32_4).
second_bound_atom(bond675,atom_32_5).
double_bond(bond675).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond675).
either_ring_or_chain_topology(bond675).
unmarked(bond675).
has_binding_with(atom_32_4,atom_32_15).
first_bound_atom(bond676,atom_32_4).
second_bound_atom(bond676,atom_32_15).
single_bond(bond676).
non_stereo_bond(bond676).
either_ring_or_chain_topology(bond676).
unmarked(bond676).
has_binding_with(atom_32_5,atom_32_16).
first_bound_atom(bond677,atom_32_5).
second_bound_atom(bond677,atom_32_16).
single_bond(bond677).
non_stereo_bond(bond677).
either_ring_or_chain_topology(bond677).
unmarked(bond677).
has_binding_with(atom_32_6,atom_32_7).
first_bound_atom(bond678,atom_32_6).
second_bound_atom(bond678,atom_32_7).
single_bond(bond678).
non_stereo_bond(bond678).
either_ring_or_chain_topology(bond678).
unmarked(bond678).
has_binding_with(atom_32_6,atom_32_10).
first_bound_atom(bond679,atom_32_6).
second_bound_atom(bond679,atom_32_10).
single_bond(bond679).
non_stereo_bond(bond679).
either_ring_or_chain_topology(bond679).
unmarked(bond679).
has_binding_with(atom_32_7,atom_32_8).
first_bound_atom(bond680,atom_32_7).
second_bound_atom(bond680,atom_32_8).
single_bond(bond680).
non_stereo_bond(bond680).
either_ring_or_chain_topology(bond680).
unmarked(bond680).
has_binding_with(atom_32_8,atom_32_9).
first_bound_atom(bond681,atom_32_8).
second_bound_atom(bond681,atom_32_9).
double_bond(bond681).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond681).
either_ring_or_chain_topology(bond681).
unmarked(bond681).
has_binding_with(atom_32_9,atom_32_10).
first_bound_atom(bond682,atom_32_9).
second_bound_atom(bond682,atom_32_10).
single_bond(bond682).
non_stereo_bond(bond682).
either_ring_or_chain_topology(bond682).
unmarked(bond682).
has_binding_with(atom_32_10,atom_32_17).
first_bound_atom(bond683,atom_32_10).
second_bound_atom(bond683,atom_32_17).
single_bond(bond683).
non_stereo_bond(bond683).
either_ring_or_chain_topology(bond683).
unmarked(bond683).
is_atom(atom_32_1).
atom_number(molecule32,atom_32_1,1).
atom_coordinate_x(atom_32_1,3.2392).
atom_coordinate_y(atom_32_1,-3.7118).
atom_coordinate_z(atom_32_1,0.0000).
atom_symbol(atom_32_1,c).
mass_difference(atom_32_1,0).
charge(atom_32_1,0).
atom_atom_mapping_number(atom_32_1,0).
is_atom(atom_32_2).
atom_number(molecule32,atom_32_2,2).
atom_coordinate_x(atom_32_2,3.1297).
atom_coordinate_y(atom_32_2,-2.2651).
atom_coordinate_z(atom_32_2,0.0000).
atom_symbol(atom_32_2,c).
mass_difference(atom_32_2,0).
charge(atom_32_2,0).
atom_atom_mapping_number(atom_32_2,0).
is_atom(atom_32_3).
atom_number(molecule32,atom_32_3,3).
atom_coordinate_x(atom_32_3,3.7637).
atom_coordinate_y(atom_32_3,-1.2104).
atom_coordinate_z(atom_32_3,0.0000).
atom_symbol(atom_32_3,c).
mass_difference(atom_32_3,0).
charge(atom_32_3,0).
atom_atom_mapping_number(atom_32_3,0).
is_atom(atom_32_4).
atom_number(molecule32,atom_32_4,4).
atom_coordinate_x(atom_32_4,4.1845).
atom_coordinate_y(atom_32_4,-4.2479).
atom_coordinate_z(atom_32_4,0.0000).
atom_symbol(atom_32_4,c).
mass_difference(atom_32_4,0).
charge(atom_32_4,0).
atom_atom_mapping_number(atom_32_4,0).
is_atom(atom_32_5).
atom_number(molecule32,atom_32_5,5).
atom_coordinate_x(atom_32_5,4.2248).
atom_coordinate_y(atom_32_5,-2.9337).
atom_coordinate_z(atom_32_5,0.0000).
atom_symbol(atom_32_5,c).
mass_difference(atom_32_5,0).
charge(atom_32_5,0).
atom_atom_mapping_number(atom_32_5,0).
is_atom(atom_32_6).
atom_number(molecule32,atom_32_6,6).
atom_coordinate_x(atom_32_6,1.9481).
atom_coordinate_y(atom_32_6,-4.1787).
atom_coordinate_z(atom_32_6,0.0000).
atom_symbol(atom_32_6,c).
mass_difference(atom_32_6,0).
charge(atom_32_6,0).
atom_atom_mapping_number(atom_32_6,0).
is_atom(atom_32_7).
atom_number(molecule32,atom_32_7,7).
atom_coordinate_x(atom_32_7,1.9885).
atom_coordinate_y(atom_32_7,-2.8646).
atom_coordinate_z(atom_32_7,0.0000).
atom_symbol(atom_32_7,c).
mass_difference(atom_32_7,0).
charge(atom_32_7,0).
atom_atom_mapping_number(atom_32_7,0).
is_atom(atom_32_8).
atom_number(molecule32,atom_32_8,8).
atom_coordinate_x(atom_32_8,0.7666).
atom_coordinate_y(atom_32_8,-2.4438).
atom_coordinate_z(atom_32_8,0.0000).
atom_symbol(atom_32_8,c).
mass_difference(atom_32_8,0).
charge(atom_32_8,0).
atom_atom_mapping_number(atom_32_8,0).
is_atom(atom_32_9).
atom_number(molecule32,atom_32_9,9).
atom_coordinate_x(atom_32_9,0.0000).
atom_coordinate_y(atom_32_9,-3.4582).
atom_coordinate_z(atom_32_9,0.0000).
atom_symbol(atom_32_9,c).
mass_difference(atom_32_9,0).
charge(atom_32_9,0).
atom_atom_mapping_number(atom_32_9,0).
is_atom(atom_32_10).
atom_number(molecule32,atom_32_10,10).
atom_coordinate_x(atom_32_10,0.6974).
atom_coordinate_y(atom_32_10,-4.5418).
atom_coordinate_z(atom_32_10,0.0000).
atom_symbol(atom_32_10,c).
mass_difference(atom_32_10,0).
charge(atom_32_10,0).
atom_atom_mapping_number(atom_32_10,0).
is_atom(atom_32_11).
atom_number(molecule32,atom_32_11,11).
atom_coordinate_x(atom_32_11,2.3747).
atom_coordinate_y(atom_32_11,-4.8358).
atom_coordinate_z(atom_32_11,0.0000).
atom_symbol(atom_32_11,cl).
mass_difference(atom_32_11,0).
charge(atom_32_11,0).
atom_atom_mapping_number(atom_32_11,0).
is_atom(atom_32_12).
atom_number(molecule32,atom_32_12,12).
atom_coordinate_x(atom_32_12,2.2536).
atom_coordinate_y(atom_32_12,-1.3141).
atom_coordinate_z(atom_32_12,0.0000).
atom_symbol(atom_32_12,cl).
mass_difference(atom_32_12,0).
charge(atom_32_12,0).
atom_atom_mapping_number(atom_32_12,0).
is_atom(atom_32_13).
atom_number(molecule32,atom_32_13,13).
atom_coordinate_x(atom_32_13,4.6859).
atom_coordinate_y(atom_32_13,-0.4957).
atom_coordinate_z(atom_32_13,0.0000).
atom_symbol(atom_32_13,cl).
mass_difference(atom_32_13,0).
charge(atom_32_13,0).
atom_atom_mapping_number(atom_32_13,0).
is_atom(atom_32_14).
atom_number(molecule32,atom_32_14,14).
atom_coordinate_x(atom_32_14,3.6081).
atom_coordinate_y(atom_32_14,0.0000).
atom_coordinate_z(atom_32_14,0.0000).
atom_symbol(atom_32_14,cl).
mass_difference(atom_32_14,0).
charge(atom_32_14,0).
atom_atom_mapping_number(atom_32_14,0).
is_atom(atom_32_15).
atom_number(molecule32,atom_32_15,15).
atom_coordinate_x(atom_32_15,4.4669).
atom_coordinate_y(atom_32_15,-5.3026).
atom_coordinate_z(atom_32_15,0.0000).
atom_symbol(atom_32_15,cl).
mass_difference(atom_32_15,0).
charge(atom_32_15,0).
atom_atom_mapping_number(atom_32_15,0).
is_atom(atom_32_16).
atom_number(molecule32,atom_32_16,16).
atom_coordinate_x(atom_32_16,5.3372).
atom_coordinate_y(atom_32_16,-2.5476).
atom_coordinate_z(atom_32_16,0.0000).
atom_symbol(atom_32_16,cl).
mass_difference(atom_32_16,0).
charge(atom_32_16,0).
atom_atom_mapping_number(atom_32_16,0).
is_atom(atom_32_17).
atom_number(molecule32,atom_32_17,17).
atom_coordinate_x(atom_32_17,0.2536).
atom_coordinate_y(atom_32_17,-5.7637).
atom_coordinate_z(atom_32_17,0.0000).
atom_symbol(atom_32_17,cl).
mass_difference(atom_32_17,0).
charge(atom_32_17,0).
atom_atom_mapping_number(atom_32_17,0).
dsstox_rid(molecule32,22339).
dsstox_cid(molecule32,679).
dsstox_generic_sid(molecule32,20679).
% conste67fc16876f943caa863ae7bcd78aab7b8694485274cbeb35a590462 --> 32_NCTRER_v4b
dsstox_fileid(molecule32,conste67fc16876f943caa863ae7bcd78aab7b8694485274cbeb35a590462).
structure_formula(molecule32,c10h5cl7).
structure_molecularweight(molecule32,373.3177).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule32,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule32,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule32,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule32,heptachlor).
% const21ee4f091d2096f037b9c078b6d2aacbfbac0f526d0f2c842beeb29c --> 76-44-8
testsubstance_casrn(molecule32,const21ee4f091d2096f037b9c078b6d2aacbfbac0f526d0f2c842beeb29c).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule32,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule32,stereochem).
% constde7247d9433c62ef7424979f62a1f68c5e0d754452e8bef9facd5e5e --> 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-1H-4,7-methanoindene
structure_chemicalname_iupac(molecule32,constde7247d9433c62ef7424979f62a1f68c5e0d754452e8bef9facd5e5e).
% const189fa333724b0ed23ee397331f7807434862176d24426e41149269d7 --> ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl
structure_smiles(molecule32,const189fa333724b0ed23ee397331f7807434862176d24426e41149269d7).
% const189fa333724b0ed23ee397331f7807434862176d24426e41149269d7 --> ClC1/C=C\C2C1C3(Cl)C(/Cl)=C(/Cl)C2(Cl)C3(Cl)Cl
structure_parent_smiles(molecule32,const189fa333724b0ed23ee397331f7807434862176d24426e41149269d7).
% const50a1a14c0baf2cd5f5813b6fe429c04fdc8b8e67bfe24f81ea916551 --> InChI=1/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H
structure_inchi(molecule32,const50a1a14c0baf2cd5f5813b6fe429c04fdc8b8e67bfe24f81ea916551).
% const1f46954d0cf7bfb8f8565edd6c9bf853773bef3e7330d1d116044012 --> FRCCEHPWNOQAEU-UHFFFAOYAM
structure_inchikey(molecule32,const1f46954d0cf7bfb8f8565edd6c9bf853773bef3e7330d1d116044012).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule32,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule32,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule32,rat).
chemclass_erb(molecule32,misc).
er_rba(molecule32,0).
log_er_rba(molecule32,-10000).
f1_ring(molecule32,1).
f2_aromaticring(molecule32,0).
f3_phenolicring(molecule32,0).
f4_heteroatom(molecule32,0).
f5_phenol3nphenyl(molecule32,0).
f6_otherkeyfeatures(molecule32,0).
logp(molecule32,5.86).
number_of_atoms(molecule33,18).
number_of_bonds(molecule33,19).
number_of_atom_lists(molecule33,0).
has_binding_with(atom_33_1,atom_33_2).
first_bound_atom(bond684,atom_33_1).
second_bound_atom(bond684,atom_33_2).
single_bond(bond684).
non_stereo_bond(bond684).
either_ring_or_chain_topology(bond684).
unmarked(bond684).
has_binding_with(atom_33_2,atom_33_3).
first_bound_atom(bond685,atom_33_2).
second_bound_atom(bond685,atom_33_3).
single_bond(bond685).
non_stereo_bond(bond685).
either_ring_or_chain_topology(bond685).
unmarked(bond685).
has_binding_with(atom_33_2,atom_33_18).
first_bound_atom(bond686,atom_33_2).
second_bound_atom(bond686,atom_33_18).
single_bond(bond686).
non_stereo_bond(bond686).
either_ring_or_chain_topology(bond686).
unmarked(bond686).
has_binding_with(atom_33_3,atom_33_4).
first_bound_atom(bond687,atom_33_3).
second_bound_atom(bond687,atom_33_4).
single_bond(bond687).
non_stereo_bond(bond687).
either_ring_or_chain_topology(bond687).
unmarked(bond687).
has_binding_with(atom_33_3,atom_33_11).
first_bound_atom(bond688,atom_33_3).
second_bound_atom(bond688,atom_33_11).
single_bond(bond688).
non_stereo_bond(bond688).
either_ring_or_chain_topology(bond688).
unmarked(bond688).
has_binding_with(atom_33_4,atom_33_5).
first_bound_atom(bond689,atom_33_4).
second_bound_atom(bond689,atom_33_5).
double_bond(bond689).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond689).
either_ring_or_chain_topology(bond689).
unmarked(bond689).
has_binding_with(atom_33_4,atom_33_9).
first_bound_atom(bond690,atom_33_4).
second_bound_atom(bond690,atom_33_9).
single_bond(bond690).
non_stereo_bond(bond690).
either_ring_or_chain_topology(bond690).
unmarked(bond690).
has_binding_with(atom_33_5,atom_33_6).
first_bound_atom(bond691,atom_33_5).
second_bound_atom(bond691,atom_33_6).
single_bond(bond691).
non_stereo_bond(bond691).
either_ring_or_chain_topology(bond691).
unmarked(bond691).
has_binding_with(atom_33_5,atom_33_10).
first_bound_atom(bond692,atom_33_5).
second_bound_atom(bond692,atom_33_10).
single_bond(bond692).
non_stereo_bond(bond692).
either_ring_or_chain_topology(bond692).
unmarked(bond692).
has_binding_with(atom_33_6,atom_33_7).
first_bound_atom(bond693,atom_33_6).
second_bound_atom(bond693,atom_33_7).
double_bond(bond693).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond693).
either_ring_or_chain_topology(bond693).
unmarked(bond693).
has_binding_with(atom_33_7,atom_33_8).
first_bound_atom(bond694,atom_33_7).
second_bound_atom(bond694,atom_33_8).
single_bond(bond694).
non_stereo_bond(bond694).
either_ring_or_chain_topology(bond694).
unmarked(bond694).
has_binding_with(atom_33_8,atom_33_9).
first_bound_atom(bond695,atom_33_8).
second_bound_atom(bond695,atom_33_9).
double_bond(bond695).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond695).
either_ring_or_chain_topology(bond695).
unmarked(bond695).
has_binding_with(atom_33_11,atom_33_12).
first_bound_atom(bond696,atom_33_11).
second_bound_atom(bond696,atom_33_12).
double_bond(bond696).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond696).
either_ring_or_chain_topology(bond696).
unmarked(bond696).
has_binding_with(atom_33_11,atom_33_16).
first_bound_atom(bond697,atom_33_11).
second_bound_atom(bond697,atom_33_16).
single_bond(bond697).
non_stereo_bond(bond697).
either_ring_or_chain_topology(bond697).
unmarked(bond697).
has_binding_with(atom_33_12,atom_33_13).
first_bound_atom(bond698,atom_33_12).
second_bound_atom(bond698,atom_33_13).
single_bond(bond698).
non_stereo_bond(bond698).
either_ring_or_chain_topology(bond698).
unmarked(bond698).
has_binding_with(atom_33_13,atom_33_14).
first_bound_atom(bond699,atom_33_13).
second_bound_atom(bond699,atom_33_14).
double_bond(bond699).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond699).
either_ring_or_chain_topology(bond699).
unmarked(bond699).
has_binding_with(atom_33_14,atom_33_15).
first_bound_atom(bond700,atom_33_14).
second_bound_atom(bond700,atom_33_15).
single_bond(bond700).
non_stereo_bond(bond700).
either_ring_or_chain_topology(bond700).
unmarked(bond700).
has_binding_with(atom_33_14,atom_33_17).
first_bound_atom(bond701,atom_33_14).
second_bound_atom(bond701,atom_33_17).
single_bond(bond701).
non_stereo_bond(bond701).
either_ring_or_chain_topology(bond701).
unmarked(bond701).
has_binding_with(atom_33_15,atom_33_16).
first_bound_atom(bond702,atom_33_15).
second_bound_atom(bond702,atom_33_16).
double_bond(bond702).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond702).
either_ring_or_chain_topology(bond702).
unmarked(bond702).
is_atom(atom_33_1).
atom_number(molecule33,atom_33_1,1).
atom_coordinate_x(atom_33_1,3.4589).
atom_coordinate_y(atom_33_1,0.0000).
atom_coordinate_z(atom_33_1,0.0000).
atom_symbol(atom_33_1,cl).
mass_difference(atom_33_1,0).
charge(atom_33_1,0).
atom_atom_mapping_number(atom_33_1,0).
is_atom(atom_33_2).
atom_number(molecule33,atom_33_2,2).
atom_coordinate_x(atom_33_2,4.6038).
atom_coordinate_y(atom_33_2,-0.6611).
atom_coordinate_z(atom_33_2,0.0000).
atom_symbol(atom_33_2,c).
mass_difference(atom_33_2,0).
charge(atom_33_2,0).
atom_atom_mapping_number(atom_33_2,0).
is_atom(atom_33_3).
atom_number(molecule33,atom_33_3,3).
atom_coordinate_x(atom_33_3,4.6038).
atom_coordinate_y(atom_33_3,-1.9915).
atom_coordinate_z(atom_33_3,0.0000).
atom_symbol(atom_33_3,c).
mass_difference(atom_33_3,0).
charge(atom_33_3,0).
atom_atom_mapping_number(atom_33_3,0).
is_atom(atom_33_4).
atom_number(molecule33,atom_33_4,4).
atom_coordinate_x(atom_33_4,5.7567).
atom_coordinate_y(atom_33_4,-2.6607).
atom_coordinate_z(atom_33_4,0.0000).
atom_symbol(atom_33_4,c).
mass_difference(atom_33_4,0).
charge(atom_33_4,0).
atom_atom_mapping_number(atom_33_4,0).
is_atom(atom_33_5).
atom_number(molecule33,atom_33_5,5).
atom_coordinate_x(atom_33_5,6.9097).
atom_coordinate_y(atom_33_5,-1.9915).
atom_coordinate_z(atom_33_5,0.0000).
atom_symbol(atom_33_5,c).
mass_difference(atom_33_5,0).
charge(atom_33_5,0).
atom_atom_mapping_number(atom_33_5,0).
is_atom(atom_33_6).
atom_number(molecule33,atom_33_6,6).
atom_coordinate_x(atom_33_6,8.0626).
atom_coordinate_y(atom_33_6,-2.6607).
atom_coordinate_z(atom_33_6,0.0000).
atom_symbol(atom_33_6,c).
mass_difference(atom_33_6,0).
charge(atom_33_6,0).
atom_atom_mapping_number(atom_33_6,0).
is_atom(atom_33_7).
atom_number(molecule33,atom_33_7,7).
atom_coordinate_x(atom_33_7,8.0626).
atom_coordinate_y(atom_33_7,-3.9910).
atom_coordinate_z(atom_33_7,0.0000).
atom_symbol(atom_33_7,c).
mass_difference(atom_33_7,0).
charge(atom_33_7,0).
atom_atom_mapping_number(atom_33_7,0).
is_atom(atom_33_8).
atom_number(molecule33,atom_33_8,8).
atom_coordinate_x(atom_33_8,6.9097).
atom_coordinate_y(atom_33_8,-4.6521).
atom_coordinate_z(atom_33_8,0.0000).
atom_symbol(atom_33_8,c).
mass_difference(atom_33_8,0).
charge(atom_33_8,0).
atom_atom_mapping_number(atom_33_8,0).
is_atom(atom_33_9).
atom_number(molecule33,atom_33_9,9).
atom_coordinate_x(atom_33_9,5.7567).
atom_coordinate_y(atom_33_9,-3.9910).
atom_coordinate_z(atom_33_9,0.0000).
atom_symbol(atom_33_9,c).
mass_difference(atom_33_9,0).
charge(atom_33_9,0).
atom_atom_mapping_number(atom_33_9,0).
is_atom(atom_33_10).
atom_number(molecule33,atom_33_10,10).
atom_coordinate_x(atom_33_10,6.9097).
atom_coordinate_y(atom_33_10,-0.6611).
atom_coordinate_z(atom_33_10,0.0000).
atom_symbol(atom_33_10,cl).
mass_difference(atom_33_10,0).
charge(atom_33_10,0).
atom_atom_mapping_number(atom_33_10,0).
is_atom(atom_33_11).
atom_number(molecule33,atom_33_11,11).
atom_coordinate_x(atom_33_11,3.4589).
atom_coordinate_y(atom_33_11,-2.6607).
atom_coordinate_z(atom_33_11,0.0000).
atom_symbol(atom_33_11,c).
mass_difference(atom_33_11,0).
charge(atom_33_11,0).
atom_atom_mapping_number(atom_33_11,0).
is_atom(atom_33_12).
atom_number(molecule33,atom_33_12,12).
atom_coordinate_x(atom_33_12,3.4589).
atom_coordinate_y(atom_33_12,-3.9910).
atom_coordinate_z(atom_33_12,0.0000).
atom_symbol(atom_33_12,c).
mass_difference(atom_33_12,0).
charge(atom_33_12,0).
atom_atom_mapping_number(atom_33_12,0).
is_atom(atom_33_13).
atom_number(molecule33,atom_33_13,13).
atom_coordinate_x(atom_33_13,2.3059).
atom_coordinate_y(atom_33_13,-4.6521).
atom_coordinate_z(atom_33_13,0.0000).
atom_symbol(atom_33_13,c).
mass_difference(atom_33_13,0).
charge(atom_33_13,0).
atom_atom_mapping_number(atom_33_13,0).
is_atom(atom_33_14).
atom_number(molecule33,atom_33_14,14).
atom_coordinate_x(atom_33_14,1.1530).
atom_coordinate_y(atom_33_14,-3.9910).
atom_coordinate_z(atom_33_14,0.0000).
atom_symbol(atom_33_14,c).
mass_difference(atom_33_14,0).
charge(atom_33_14,0).
atom_atom_mapping_number(atom_33_14,0).
is_atom(atom_33_15).
atom_number(molecule33,atom_33_15,15).
atom_coordinate_x(atom_33_15,1.1530).
atom_coordinate_y(atom_33_15,-2.6607).
atom_coordinate_z(atom_33_15,0.0000).
atom_symbol(atom_33_15,c).
mass_difference(atom_33_15,0).
charge(atom_33_15,0).
atom_atom_mapping_number(atom_33_15,0).
is_atom(atom_33_16).
atom_number(molecule33,atom_33_16,16).
atom_coordinate_x(atom_33_16,2.3059).
atom_coordinate_y(atom_33_16,-1.9915).
atom_coordinate_z(atom_33_16,0.0000).
atom_symbol(atom_33_16,c).
mass_difference(atom_33_16,0).
charge(atom_33_16,0).
atom_atom_mapping_number(atom_33_16,0).
is_atom(atom_33_17).
atom_number(molecule33,atom_33_17,17).
atom_coordinate_x(atom_33_17,0.0000).
atom_coordinate_y(atom_33_17,-4.6521).
atom_coordinate_z(atom_33_17,0.0000).
atom_symbol(atom_33_17,cl).
mass_difference(atom_33_17,0).
charge(atom_33_17,0).
atom_atom_mapping_number(atom_33_17,0).
is_atom(atom_33_18).
atom_number(molecule33,atom_33_18,18).
atom_coordinate_x(atom_33_18,5.7567).
atom_coordinate_y(atom_33_18,0.0000).
atom_coordinate_z(atom_33_18,0.0000).
atom_symbol(atom_33_18,cl).
mass_difference(atom_33_18,0).
charge(atom_33_18,0).
atom_atom_mapping_number(atom_33_18,0).
dsstox_rid(molecule33,22340).
dsstox_cid(molecule33,372).
dsstox_generic_sid(molecule33,20372).
% const7f337ea176b2887194b592cb06d2090fda8eeb4f456a8962aed8ce54 --> 33_NCTRER_v4b
dsstox_fileid(molecule33,const7f337ea176b2887194b592cb06d2090fda8eeb4f456a8962aed8ce54).
structure_formula(molecule33,c14h10cl4).
structure_molecularweight(molecule33,320.0412).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule33,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule33,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule33,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const81cca60260c87ad2283f5c77f0d5e8123757db554907fcfa0d847301 --> o,p'-DDD
testsubstance_chemicalname(molecule33,const81cca60260c87ad2283f5c77f0d5e8123757db554907fcfa0d847301).
% const2172315b8e8956c075bbd6aba8010f172fefeed9b6cbb1800be84fc8 --> 53-19-0
testsubstance_casrn(molecule33,const2172315b8e8956c075bbd6aba8010f172fefeed9b6cbb1800be84fc8).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule33,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const39d3199d83b98e52cf79f06aceec041510b15174d1f25a89f66b5856 --> 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene
structure_chemicalname_iupac(molecule33,const39d3199d83b98e52cf79f06aceec041510b15174d1f25a89f66b5856).
% constb43b0b92e542abc6ce81c3fb18a77efe72b806a8e1f24bb2cbe74d78 --> ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl
structure_smiles(molecule33,constb43b0b92e542abc6ce81c3fb18a77efe72b806a8e1f24bb2cbe74d78).
% constb43b0b92e542abc6ce81c3fb18a77efe72b806a8e1f24bb2cbe74d78 --> ClC(C(C1=C(C=CC=C1)Cl)C2=CC=C(C=C2)Cl)Cl
structure_parent_smiles(molecule33,constb43b0b92e542abc6ce81c3fb18a77efe72b806a8e1f24bb2cbe74d78).
% const8ade6d3e8313049111e6c4c0293f8fcad3e1d00133ca316dbcedc297 --> InChI=1/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H
structure_inchi(molecule33,const8ade6d3e8313049111e6c4c0293f8fcad3e1d00133ca316dbcedc297).
% const6a1ffdbbb84dfe8870638edefc1463573f72615549e006b7996e6bb6 --> JWBOIMRXGHLCPP-UHFFFAOYAD
structure_inchikey(molecule33,const6a1ffdbbb84dfe8870638edefc1463573f72615549e006b7996e6bb6).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule33,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule33,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule33,rat).
% const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf --> Diphenylmethanes DDTs
chemclass_erb(molecule33,const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf).
er_rba(molecule33,0).
log_er_rba(molecule33,-5000).
mean_er_rba_chemclass(molecule33,0.0087).
f1_ring(molecule33,1).
f2_aromaticring(molecule33,1).
f3_phenolicring(molecule33,0).
f4_heteroatom(molecule33,0).
f5_phenol3nphenyl(molecule33,0).
f6_otherkeyfeatures(molecule33,1).
logp(molecule33,5.87).
number_of_atoms(molecule34,16).
number_of_bonds(molecule34,16).
number_of_atom_lists(molecule34,0).
has_binding_with(atom_34_1,atom_34_2).
first_bound_atom(bond703,atom_34_1).
second_bound_atom(bond703,atom_34_2).
single_bond(bond703).
non_stereo_bond(bond703).
either_ring_or_chain_topology(bond703).
unmarked(bond703).
has_binding_with(atom_34_1,atom_34_10).
first_bound_atom(bond704,atom_34_1).
second_bound_atom(bond704,atom_34_10).
double_bond(bond704).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond704).
either_ring_or_chain_topology(bond704).
unmarked(bond704).
has_binding_with(atom_34_1,atom_34_13).
first_bound_atom(bond705,atom_34_1).
second_bound_atom(bond705,atom_34_13).
single_bond(bond705).
non_stereo_bond(bond705).
either_ring_or_chain_topology(bond705).
unmarked(bond705).
has_binding_with(atom_34_2,atom_34_3).
first_bound_atom(bond706,atom_34_2).
second_bound_atom(bond706,atom_34_3).
double_bond(bond706).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond706).
either_ring_or_chain_topology(bond706).
unmarked(bond706).
has_binding_with(atom_34_3,atom_34_4).
first_bound_atom(bond707,atom_34_3).
second_bound_atom(bond707,atom_34_4).
single_bond(bond707).
non_stereo_bond(bond707).
either_ring_or_chain_topology(bond707).
unmarked(bond707).
has_binding_with(atom_34_3,atom_34_8).
first_bound_atom(bond708,atom_34_3).
second_bound_atom(bond708,atom_34_8).
single_bond(bond708).
non_stereo_bond(bond708).
either_ring_or_chain_topology(bond708).
unmarked(bond708).
has_binding_with(atom_34_4,atom_34_5).
first_bound_atom(bond709,atom_34_4).
second_bound_atom(bond709,atom_34_5).
single_bond(bond709).
non_stereo_bond(bond709).
either_ring_or_chain_topology(bond709).
unmarked(bond709).
has_binding_with(atom_34_5,atom_34_6).
first_bound_atom(bond710,atom_34_5).
second_bound_atom(bond710,atom_34_6).
single_bond(bond710).
non_stereo_bond(bond710).
either_ring_or_chain_topology(bond710).
unmarked(bond710).
has_binding_with(atom_34_5,atom_34_7).
first_bound_atom(bond711,atom_34_5).
second_bound_atom(bond711,atom_34_7).
single_bond(bond711).
non_stereo_bond(bond711).
either_ring_or_chain_topology(bond711).
unmarked(bond711).
has_binding_with(atom_34_8,atom_34_9).
first_bound_atom(bond712,atom_34_8).
second_bound_atom(bond712,atom_34_9).
double_bond(bond712).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond712).
either_ring_or_chain_topology(bond712).
unmarked(bond712).
has_binding_with(atom_34_9,atom_34_10).
first_bound_atom(bond713,atom_34_9).
second_bound_atom(bond713,atom_34_10).
single_bond(bond713).
non_stereo_bond(bond713).
either_ring_or_chain_topology(bond713).
unmarked(bond713).
has_binding_with(atom_34_9,atom_34_11).
first_bound_atom(bond714,atom_34_9).
second_bound_atom(bond714,atom_34_11).
single_bond(bond714).
non_stereo_bond(bond714).
either_ring_or_chain_topology(bond714).
unmarked(bond714).
has_binding_with(atom_34_11,atom_34_12).
first_bound_atom(bond715,atom_34_11).
second_bound_atom(bond715,atom_34_12).
single_bond(bond715).
non_stereo_bond(bond715).
either_ring_or_chain_topology(bond715).
unmarked(bond715).
has_binding_with(atom_34_13,atom_34_14).
first_bound_atom(bond716,atom_34_13).
second_bound_atom(bond716,atom_34_14).
single_bond(bond716).
non_stereo_bond(bond716).
either_ring_or_chain_topology(bond716).
unmarked(bond716).
has_binding_with(atom_34_14,atom_34_15).
first_bound_atom(bond717,atom_34_14).
second_bound_atom(bond717,atom_34_15).
single_bond(bond717).
non_stereo_bond(bond717).
either_ring_or_chain_topology(bond717).
unmarked(bond717).
has_binding_with(atom_34_14,atom_34_16).
first_bound_atom(bond718,atom_34_14).
second_bound_atom(bond718,atom_34_16).
single_bond(bond718).
non_stereo_bond(bond718).
either_ring_or_chain_topology(bond718).
unmarked(bond718).
is_atom(atom_34_1).
atom_number(molecule34,atom_34_1,1).
atom_coordinate_x(atom_34_1,4.6522).
atom_coordinate_y(atom_34_1,-3.4552).
atom_coordinate_z(atom_34_1,0.0000).
atom_symbol(atom_34_1,c).
mass_difference(atom_34_1,0).
charge(atom_34_1,0).
atom_atom_mapping_number(atom_34_1,0).
is_atom(atom_34_2).
atom_number(molecule34,atom_34_2,2).
atom_coordinate_x(atom_34_2,3.9899).
atom_coordinate_y(atom_34_2,-4.6043).
atom_coordinate_z(atom_34_2,0.0000).
atom_symbol(atom_34_2,n).
mass_difference(atom_34_2,0).
charge(atom_34_2,0).
atom_atom_mapping_number(atom_34_2,0).
is_atom(atom_34_3).
atom_number(molecule34,atom_34_3,3).
atom_coordinate_x(atom_34_3,2.6573).
atom_coordinate_y(atom_34_3,-4.6043).
atom_coordinate_z(atom_34_3,0.0000).
atom_symbol(atom_34_3,c).
mass_difference(atom_34_3,0).
charge(atom_34_3,0).
atom_atom_mapping_number(atom_34_3,0).
is_atom(atom_34_4).
atom_number(molecule34,atom_34_4,4).
atom_coordinate_x(atom_34_4,1.9949).
atom_coordinate_y(atom_34_4,-5.7614).
atom_coordinate_z(atom_34_4,0.0000).
atom_symbol(atom_34_4,n).
mass_difference(atom_34_4,0).
charge(atom_34_4,0).
atom_atom_mapping_number(atom_34_4,0).
is_atom(atom_34_5).
atom_number(molecule34,atom_34_5,5).
atom_coordinate_x(atom_34_5,0.6623).
atom_coordinate_y(atom_34_5,-5.7614).
atom_coordinate_z(atom_34_5,0.0000).
atom_symbol(atom_34_5,c).
mass_difference(atom_34_5,0).
charge(atom_34_5,0).
atom_atom_mapping_number(atom_34_5,0).
is_atom(atom_34_6).
atom_number(molecule34,atom_34_6,6).
atom_coordinate_x(atom_34_6,0.0000).
atom_coordinate_y(atom_34_6,-4.6043).
atom_coordinate_z(atom_34_6,0.0000).
atom_symbol(atom_34_6,c).
mass_difference(atom_34_6,0).
charge(atom_34_6,0).
atom_atom_mapping_number(atom_34_6,0).
is_atom(atom_34_7).
atom_number(molecule34,atom_34_7,7).
atom_coordinate_x(atom_34_7,0.0000).
atom_coordinate_y(atom_34_7,-6.9105).
atom_coordinate_z(atom_34_7,0.0000).
atom_symbol(atom_34_7,c).
mass_difference(atom_34_7,0).
charge(atom_34_7,0).
atom_atom_mapping_number(atom_34_7,0).
is_atom(atom_34_8).
atom_number(molecule34,atom_34_8,8).
atom_coordinate_x(atom_34_8,1.9949).
atom_coordinate_y(atom_34_8,-3.4552).
atom_coordinate_z(atom_34_8,0.0000).
atom_symbol(atom_34_8,n).
mass_difference(atom_34_8,0).
charge(atom_34_8,0).
atom_atom_mapping_number(atom_34_8,0).
is_atom(atom_34_9).
atom_number(molecule34,atom_34_9,9).
atom_coordinate_x(atom_34_9,2.6573).
atom_coordinate_y(atom_34_9,-2.3061).
atom_coordinate_z(atom_34_9,0.0000).
atom_symbol(atom_34_9,c).
mass_difference(atom_34_9,0).
charge(atom_34_9,0).
atom_atom_mapping_number(atom_34_9,0).
is_atom(atom_34_10).
atom_number(molecule34,atom_34_10,10).
atom_coordinate_x(atom_34_10,3.9899).
atom_coordinate_y(atom_34_10,-2.3061).
atom_coordinate_z(atom_34_10,0.0000).
atom_symbol(atom_34_10,n).
mass_difference(atom_34_10,0).
charge(atom_34_10,0).
atom_atom_mapping_number(atom_34_10,0).
is_atom(atom_34_11).
atom_number(molecule34,atom_34_11,11).
atom_coordinate_x(atom_34_11,1.9949).
atom_coordinate_y(atom_34_11,-1.1491).
atom_coordinate_z(atom_34_11,0.0000).
atom_symbol(atom_34_11,o).
mass_difference(atom_34_11,0).
charge(atom_34_11,0).
atom_atom_mapping_number(atom_34_11,0).
is_atom(atom_34_12).
atom_number(molecule34,atom_34_12,12).
atom_coordinate_x(atom_34_12,2.6573).
atom_coordinate_y(atom_34_12,0.0000).
atom_coordinate_z(atom_34_12,0.0000).
atom_symbol(atom_34_12,c).
mass_difference(atom_34_12,0).
charge(atom_34_12,0).
atom_atom_mapping_number(atom_34_12,0).
is_atom(atom_34_13).
atom_number(molecule34,atom_34_13,13).
atom_coordinate_x(atom_34_13,5.9848).
atom_coordinate_y(atom_34_13,-3.4552).
atom_coordinate_z(atom_34_13,0.0000).
atom_symbol(atom_34_13,n).
mass_difference(atom_34_13,0).
charge(atom_34_13,0).
atom_atom_mapping_number(atom_34_13,0).
is_atom(atom_34_14).
atom_number(molecule34,atom_34_14,14).
atom_coordinate_x(atom_34_14,6.6471).
atom_coordinate_y(atom_34_14,-4.6043).
atom_coordinate_z(atom_34_14,0.0000).
atom_symbol(atom_34_14,c).
mass_difference(atom_34_14,0).
charge(atom_34_14,0).
atom_atom_mapping_number(atom_34_14,0).
is_atom(atom_34_15).
atom_number(molecule34,atom_34_15,15).
atom_coordinate_x(atom_34_15,7.9797).
atom_coordinate_y(atom_34_15,-4.6043).
atom_coordinate_z(atom_34_15,0.0000).
atom_symbol(atom_34_15,c).
mass_difference(atom_34_15,0).
charge(atom_34_15,0).
atom_atom_mapping_number(atom_34_15,0).
is_atom(atom_34_16).
atom_number(molecule34,atom_34_16,16).
atom_coordinate_x(atom_34_16,5.9848).
atom_coordinate_y(atom_34_16,-5.7614).
atom_coordinate_z(atom_34_16,0.0000).
atom_symbol(atom_34_16,c).
mass_difference(atom_34_16,0).
charge(atom_34_16,0).
atom_atom_mapping_number(atom_34_16,0).
dsstox_rid(molecule34,22341).
dsstox_cid(molecule34,2341).
dsstox_generic_sid(molecule34,22341).
% const112e6632c412406e17f4d47902f6e47ac825774d63e6a352265c4788 --> 34_NCTRER_v4b
dsstox_fileid(molecule34,const112e6632c412406e17f4d47902f6e47ac825774d63e6a352265c4788).
structure_formula(molecule34,c10h19n5o).
structure_molecularweight(molecule34,225.2908).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule34,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule34,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule34,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule34,prometon).
% const2a5bcfebf89fb0fb9b470f62165443ec2f5a2c483a33d282df1d9b28 --> 1610-18-0
testsubstance_casrn(molecule34,const2a5bcfebf89fb0fb9b470f62165443ec2f5a2c483a33d282df1d9b28).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule34,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const178ed917350426732abb9f99c624b80b8d1aad48774387080ecba88d --> N,N'-diisopropyl-6-methoxy-1,3,5-triazine-2,4-diamine
structure_chemicalname_iupac(molecule34,const178ed917350426732abb9f99c624b80b8d1aad48774387080ecba88d).
% consta03976eaca40aa008329229780fa21598af6f95e20669a557e3ce656 --> C1(N=C(NC(C)C)N=C(N=1)OC)NC(C)C
structure_smiles(molecule34,consta03976eaca40aa008329229780fa21598af6f95e20669a557e3ce656).
% consta03976eaca40aa008329229780fa21598af6f95e20669a557e3ce656 --> C1(N=C(NC(C)C)N=C(N=1)OC)NC(C)C
structure_parent_smiles(molecule34,consta03976eaca40aa008329229780fa21598af6f95e20669a557e3ce656).
% const8cb938b04aac3be070ff59afe5f99d133728174929bd0b17bd6bf7b6 --> InChI=1/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)/f/h11-12H
structure_inchi(molecule34,const8cb938b04aac3be070ff59afe5f99d133728174929bd0b17bd6bf7b6).
% consta9ddcf749d46a9d8ce2762226b5c28b8bef1e57f6552cee49fab2ee8 --> ISEUFVQQFVOBCY-WYCIUFAECT
structure_inchikey(molecule34,consta9ddcf749d46a9d8ce2762226b5c28b8bef1e57f6552cee49fab2ee8).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule34,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule34,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule34,rat).
chemclass_erb(molecule34,misc).
er_rba(molecule34,0).
log_er_rba(molecule34,-10000).
f1_ring(molecule34,1).
f2_aromaticring(molecule34,1).
f3_phenolicring(molecule34,0).
f4_heteroatom(molecule34,0).
f5_phenol3nphenyl(molecule34,0).
f6_otherkeyfeatures(molecule34,0).
logp(molecule34,3.57).
number_of_atoms(molecule35,13).
number_of_bonds(molecule35,13).
number_of_atom_lists(molecule35,0).
has_binding_with(atom_35_1,atom_35_2).
first_bound_atom(bond719,atom_35_1).
second_bound_atom(bond719,atom_35_2).
single_bond(bond719).
non_stereo_bond(bond719).
either_ring_or_chain_topology(bond719).
unmarked(bond719).
has_binding_with(atom_35_2,atom_35_3).
first_bound_atom(bond720,atom_35_2).
second_bound_atom(bond720,atom_35_3).
double_bond(bond720).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond720).
either_ring_or_chain_topology(bond720).
unmarked(bond720).
has_binding_with(atom_35_2,atom_35_7).
first_bound_atom(bond721,atom_35_2).
second_bound_atom(bond721,atom_35_7).
single_bond(bond721).
non_stereo_bond(bond721).
either_ring_or_chain_topology(bond721).
unmarked(bond721).
has_binding_with(atom_35_3,atom_35_4).
first_bound_atom(bond722,atom_35_3).
second_bound_atom(bond722,atom_35_4).
single_bond(bond722).
non_stereo_bond(bond722).
either_ring_or_chain_topology(bond722).
unmarked(bond722).
has_binding_with(atom_35_4,atom_35_5).
first_bound_atom(bond723,atom_35_4).
second_bound_atom(bond723,atom_35_5).
double_bond(bond723).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond723).
either_ring_or_chain_topology(bond723).
unmarked(bond723).
has_binding_with(atom_35_4,atom_35_11).
first_bound_atom(bond724,atom_35_4).
second_bound_atom(bond724,atom_35_11).
single_bond(bond724).
non_stereo_bond(bond724).
either_ring_or_chain_topology(bond724).
unmarked(bond724).
has_binding_with(atom_35_5,atom_35_6).
first_bound_atom(bond725,atom_35_5).
second_bound_atom(bond725,atom_35_6).
single_bond(bond725).
non_stereo_bond(bond725).
either_ring_or_chain_topology(bond725).
unmarked(bond725).
has_binding_with(atom_35_6,atom_35_7).
first_bound_atom(bond726,atom_35_6).
second_bound_atom(bond726,atom_35_7).
double_bond(bond726).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond726).
either_ring_or_chain_topology(bond726).
unmarked(bond726).
has_binding_with(atom_35_6,atom_35_8).
first_bound_atom(bond727,atom_35_6).
second_bound_atom(bond727,atom_35_8).
single_bond(bond727).
non_stereo_bond(bond727).
either_ring_or_chain_topology(bond727).
unmarked(bond727).
has_binding_with(atom_35_8,atom_35_9).
first_bound_atom(bond728,atom_35_8).
second_bound_atom(bond728,atom_35_9).
single_bond(bond728).
non_stereo_bond(bond728).
either_ring_or_chain_topology(bond728).
unmarked(bond728).
has_binding_with(atom_35_9,atom_35_10).
first_bound_atom(bond729,atom_35_9).
second_bound_atom(bond729,atom_35_10).
single_bond(bond729).
non_stereo_bond(bond729).
either_ring_or_chain_topology(bond729).
unmarked(bond729).
has_binding_with(atom_35_11,atom_35_12).
first_bound_atom(bond730,atom_35_11).
second_bound_atom(bond730,atom_35_12).
single_bond(bond730).
non_stereo_bond(bond730).
either_ring_or_chain_topology(bond730).
unmarked(bond730).
has_binding_with(atom_35_12,atom_35_13).
first_bound_atom(bond731,atom_35_12).
second_bound_atom(bond731,atom_35_13).
single_bond(bond731).
non_stereo_bond(bond731).
either_ring_or_chain_topology(bond731).
unmarked(bond731).
is_atom(atom_35_1).
atom_number(molecule35,atom_35_1,1).
atom_coordinate_x(atom_35_1,1.9952).
atom_coordinate_y(atom_35_1,0.0000).
atom_coordinate_z(atom_35_1,0.0000).
atom_symbol(atom_35_1,cl).
mass_difference(atom_35_1,0).
charge(atom_35_1,0).
atom_atom_mapping_number(atom_35_1,0).
is_atom(atom_35_2).
atom_number(molecule35,atom_35_2,2).
atom_coordinate_x(atom_35_2,2.6577).
atom_coordinate_y(atom_35_2,-1.1572).
atom_coordinate_z(atom_35_2,0.0000).
atom_symbol(atom_35_2,c).
mass_difference(atom_35_2,0).
charge(atom_35_2,0).
atom_atom_mapping_number(atom_35_2,0).
is_atom(atom_35_3).
atom_number(molecule35,atom_35_3,3).
atom_coordinate_x(atom_35_3,3.9905).
atom_coordinate_y(atom_35_3,-1.1572).
atom_coordinate_z(atom_35_3,0.0000).
atom_symbol(atom_35_3,n).
mass_difference(atom_35_3,0).
charge(atom_35_3,0).
atom_atom_mapping_number(atom_35_3,0).
is_atom(atom_35_4).
atom_number(molecule35,atom_35_4,4).
atom_coordinate_x(atom_35_4,4.6529).
atom_coordinate_y(atom_35_4,-2.3065).
atom_coordinate_z(atom_35_4,0.0000).
atom_symbol(atom_35_4,c).
mass_difference(atom_35_4,0).
charge(atom_35_4,0).
atom_atom_mapping_number(atom_35_4,0).
is_atom(atom_35_5).
atom_number(molecule35,atom_35_5,5).
atom_coordinate_x(atom_35_5,3.9905).
atom_coordinate_y(atom_35_5,-3.4558).
atom_coordinate_z(atom_35_5,0.0000).
atom_symbol(atom_35_5,n).
mass_difference(atom_35_5,0).
charge(atom_35_5,0).
atom_atom_mapping_number(atom_35_5,0).
is_atom(atom_35_6).
atom_number(molecule35,atom_35_6,6).
atom_coordinate_x(atom_35_6,2.6577).
atom_coordinate_y(atom_35_6,-3.4558).
atom_coordinate_z(atom_35_6,0.0000).
atom_symbol(atom_35_6,c).
mass_difference(atom_35_6,0).
charge(atom_35_6,0).
atom_atom_mapping_number(atom_35_6,0).
is_atom(atom_35_7).
atom_number(molecule35,atom_35_7,7).
atom_coordinate_x(atom_35_7,1.9952).
atom_coordinate_y(atom_35_7,-2.3065).
atom_coordinate_z(atom_35_7,0.0000).
atom_symbol(atom_35_7,n).
mass_difference(atom_35_7,0).
charge(atom_35_7,0).
atom_atom_mapping_number(atom_35_7,0).
is_atom(atom_35_8).
atom_number(molecule35,atom_35_8,8).
atom_coordinate_x(atom_35_8,1.9952).
atom_coordinate_y(atom_35_8,-4.6130).
atom_coordinate_z(atom_35_8,0.0000).
atom_symbol(atom_35_8,n).
mass_difference(atom_35_8,0).
charge(atom_35_8,0).
atom_atom_mapping_number(atom_35_8,0).
is_atom(atom_35_9).
atom_number(molecule35,atom_35_9,9).
atom_coordinate_x(atom_35_9,0.6624).
atom_coordinate_y(atom_35_9,-4.6130).
atom_coordinate_z(atom_35_9,0.0000).
atom_symbol(atom_35_9,c).
mass_difference(atom_35_9,0).
charge(atom_35_9,0).
atom_atom_mapping_number(atom_35_9,0).
is_atom(atom_35_10).
atom_number(molecule35,atom_35_10,10).
atom_coordinate_x(atom_35_10,0.0000).
atom_coordinate_y(atom_35_10,-5.7623).
atom_coordinate_z(atom_35_10,0.0000).
atom_symbol(atom_35_10,c).
mass_difference(atom_35_10,0).
charge(atom_35_10,0).
atom_atom_mapping_number(atom_35_10,0).
is_atom(atom_35_11).
atom_number(molecule35,atom_35_11,11).
atom_coordinate_x(atom_35_11,5.9857).
atom_coordinate_y(atom_35_11,-2.3065).
atom_coordinate_z(atom_35_11,0.0000).
atom_symbol(atom_35_11,n).
mass_difference(atom_35_11,0).
charge(atom_35_11,0).
atom_atom_mapping_number(atom_35_11,0).
is_atom(atom_35_12).
atom_number(molecule35,atom_35_12,12).
atom_coordinate_x(atom_35_12,6.6482).
atom_coordinate_y(atom_35_12,-3.4558).
atom_coordinate_z(atom_35_12,0.0000).
atom_symbol(atom_35_12,c).
mass_difference(atom_35_12,0).
charge(atom_35_12,0).
atom_atom_mapping_number(atom_35_12,0).
is_atom(atom_35_13).
atom_number(molecule35,atom_35_13,13).
atom_coordinate_x(atom_35_13,7.9810).
atom_coordinate_y(atom_35_13,-3.4558).
atom_coordinate_z(atom_35_13,0.0000).
atom_symbol(atom_35_13,c).
mass_difference(atom_35_13,0).
charge(atom_35_13,0).
atom_atom_mapping_number(atom_35_13,0).
dsstox_rid(molecule35,22342).
dsstox_cid(molecule35,1268).
dsstox_generic_sid(molecule35,21268).
% constdf32350b380e66258f487caf55423cbd62b9fa5756f63d90def09ac4 --> 35_NCTRER_v4b
dsstox_fileid(molecule35,constdf32350b380e66258f487caf55423cbd62b9fa5756f63d90def09ac4).
structure_formula(molecule35,c7h12cln5).
structure_molecularweight(molecule35,201.6567).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule35,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule35,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule35,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule35,simazine).
% const2ea598744c9b0157f1d5a283c3a18aab3f6d50f1c949af31695c12fb --> 122-34-9
testsubstance_casrn(molecule35,const2ea598744c9b0157f1d5a283c3a18aab3f6d50f1c949af31695c12fb).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule35,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constcbf668963a063cd838cd0ced2fbbf275a2026fe6cda331ff6851bf51 --> 6-chloro-N,N'-diethyl-1,3,5-triazine-2,4-diamine
structure_chemicalname_iupac(molecule35,constcbf668963a063cd838cd0ced2fbbf275a2026fe6cda331ff6851bf51).
% constbeec3a9f02543ed5fb6f07ed372bccfdf220660cc319dfe93f7e02c1 --> ClC1=NC(=NC(=N1)NCC)NCC
structure_smiles(molecule35,constbeec3a9f02543ed5fb6f07ed372bccfdf220660cc319dfe93f7e02c1).
% constbeec3a9f02543ed5fb6f07ed372bccfdf220660cc319dfe93f7e02c1 --> ClC1=NC(=NC(=N1)NCC)NCC
structure_parent_smiles(molecule35,constbeec3a9f02543ed5fb6f07ed372bccfdf220660cc319dfe93f7e02c1).
% const8f6a6825fd8f3db1f07d914b7d71972cb48ef739986181bbc908ceef --> InChI=1/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)/f/h9-10H
structure_inchi(molecule35,const8f6a6825fd8f3db1f07d914b7d71972cb48ef739986181bbc908ceef).
% const86e00c8971ca74f8b921f5261a372c5108844b46e92ab559237adfc6 --> ODCWYMIRDDJXKW-XMBMESGPCW
structure_inchikey(molecule35,const86e00c8971ca74f8b921f5261a372c5108844b46e92ab559237adfc6).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule35,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule35,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule35,rat).
chemclass_erb(molecule35,misc).
er_rba(molecule35,0).
log_er_rba(molecule35,-10000).
f1_ring(molecule35,1).
f2_aromaticring(molecule35,1).
f3_phenolicring(molecule35,0).
f4_heteroatom(molecule35,0).
f5_phenol3nphenyl(molecule35,0).
f6_otherkeyfeatures(molecule35,0).
logp(molecule35,2.4).
number_of_atoms(molecule36,20).
number_of_bonds(molecule36,22).
number_of_atom_lists(molecule36,0).
has_binding_with(atom_36_1,atom_36_2).
first_bound_atom(bond732,atom_36_1).
second_bound_atom(bond732,atom_36_2).
double_bond(bond732).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond732).
either_ring_or_chain_topology(bond732).
unmarked(bond732).
has_binding_with(atom_36_1,atom_36_7).
first_bound_atom(bond733,atom_36_1).
second_bound_atom(bond733,atom_36_7).
single_bond(bond733).
non_stereo_bond(bond733).
either_ring_or_chain_topology(bond733).
unmarked(bond733).
has_binding_with(atom_36_1,atom_36_13).
first_bound_atom(bond734,atom_36_1).
second_bound_atom(bond734,atom_36_13).
single_bond(bond734).
non_stereo_bond(bond734).
either_ring_or_chain_topology(bond734).
unmarked(bond734).
has_binding_with(atom_36_2,atom_36_3).
first_bound_atom(bond735,atom_36_2).
second_bound_atom(bond735,atom_36_3).
single_bond(bond735).
non_stereo_bond(bond735).
either_ring_or_chain_topology(bond735).
unmarked(bond735).
has_binding_with(atom_36_3,atom_36_4).
first_bound_atom(bond736,atom_36_3).
second_bound_atom(bond736,atom_36_4).
double_bond(bond736).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond736).
either_ring_or_chain_topology(bond736).
unmarked(bond736).
has_binding_with(atom_36_3,atom_36_5).
first_bound_atom(bond737,atom_36_3).
second_bound_atom(bond737,atom_36_5).
single_bond(bond737).
non_stereo_bond(bond737).
either_ring_or_chain_topology(bond737).
unmarked(bond737).
has_binding_with(atom_36_5,atom_36_6).
first_bound_atom(bond738,atom_36_5).
second_bound_atom(bond738,atom_36_6).
single_bond(bond738).
non_stereo_bond(bond738).
either_ring_or_chain_topology(bond738).
unmarked(bond738).
has_binding_with(atom_36_5,atom_36_12).
first_bound_atom(bond739,atom_36_5).
second_bound_atom(bond739,atom_36_12).
double_bond(bond739).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond739).
either_ring_or_chain_topology(bond739).
unmarked(bond739).
has_binding_with(atom_36_6,atom_36_7).
first_bound_atom(bond740,atom_36_6).
second_bound_atom(bond740,atom_36_7).
single_bond(bond740).
non_stereo_bond(bond740).
either_ring_or_chain_topology(bond740).
unmarked(bond740).
has_binding_with(atom_36_6,atom_36_8).
first_bound_atom(bond741,atom_36_6).
second_bound_atom(bond741,atom_36_8).
double_bond(bond741).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond741).
either_ring_or_chain_topology(bond741).
unmarked(bond741).
has_binding_with(atom_36_8,atom_36_9).
first_bound_atom(bond742,atom_36_8).
second_bound_atom(bond742,atom_36_9).
single_bond(bond742).
non_stereo_bond(bond742).
either_ring_or_chain_topology(bond742).
unmarked(bond742).
has_binding_with(atom_36_9,atom_36_10).
first_bound_atom(bond743,atom_36_9).
second_bound_atom(bond743,atom_36_10).
double_bond(bond743).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond743).
either_ring_or_chain_topology(bond743).
unmarked(bond743).
has_binding_with(atom_36_10,atom_36_11).
first_bound_atom(bond744,atom_36_10).
second_bound_atom(bond744,atom_36_11).
single_bond(bond744).
non_stereo_bond(bond744).
either_ring_or_chain_topology(bond744).
unmarked(bond744).
has_binding_with(atom_36_10,atom_36_12).
first_bound_atom(bond745,atom_36_10).
second_bound_atom(bond745,atom_36_12).
single_bond(bond745).
non_stereo_bond(bond745).
either_ring_or_chain_topology(bond745).
unmarked(bond745).
has_binding_with(atom_36_13,atom_36_14).
first_bound_atom(bond746,atom_36_13).
second_bound_atom(bond746,atom_36_14).
double_bond(bond746).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond746).
either_ring_or_chain_topology(bond746).
unmarked(bond746).
has_binding_with(atom_36_13,atom_36_20).
first_bound_atom(bond747,atom_36_13).
second_bound_atom(bond747,atom_36_20).
single_bond(bond747).
non_stereo_bond(bond747).
either_ring_or_chain_topology(bond747).
unmarked(bond747).
has_binding_with(atom_36_14,atom_36_15).
first_bound_atom(bond748,atom_36_14).
second_bound_atom(bond748,atom_36_15).
single_bond(bond748).
non_stereo_bond(bond748).
either_ring_or_chain_topology(bond748).
unmarked(bond748).
has_binding_with(atom_36_14,atom_36_17).
first_bound_atom(bond749,atom_36_14).
second_bound_atom(bond749,atom_36_17).
single_bond(bond749).
non_stereo_bond(bond749).
either_ring_or_chain_topology(bond749).
unmarked(bond749).
has_binding_with(atom_36_15,atom_36_16).
first_bound_atom(bond750,atom_36_15).
second_bound_atom(bond750,atom_36_16).
single_bond(bond750).
non_stereo_bond(bond750).
either_ring_or_chain_topology(bond750).
unmarked(bond750).
has_binding_with(atom_36_17,atom_36_18).
first_bound_atom(bond751,atom_36_17).
second_bound_atom(bond751,atom_36_18).
double_bond(bond751).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond751).
either_ring_or_chain_topology(bond751).
unmarked(bond751).
has_binding_with(atom_36_18,atom_36_19).
first_bound_atom(bond752,atom_36_18).
second_bound_atom(bond752,atom_36_19).
single_bond(bond752).
non_stereo_bond(bond752).
either_ring_or_chain_topology(bond752).
unmarked(bond752).
has_binding_with(atom_36_19,atom_36_20).
first_bound_atom(bond753,atom_36_19).
second_bound_atom(bond753,atom_36_20).
double_bond(bond753).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond753).
either_ring_or_chain_topology(bond753).
unmarked(bond753).
is_atom(atom_36_1).
atom_number(molecule36,atom_36_1,1).
atom_coordinate_x(atom_36_1,5.9849).
atom_coordinate_y(atom_36_1,-3.4513).
atom_coordinate_z(atom_36_1,0.0000).
atom_symbol(atom_36_1,c).
mass_difference(atom_36_1,0).
charge(atom_36_1,0).
atom_atom_mapping_number(atom_36_1,0).
is_atom(atom_36_2).
atom_number(molecule36,atom_36_2,2).
atom_coordinate_x(atom_36_2,5.3166).
atom_coordinate_y(atom_36_2,-2.3042).
atom_coordinate_z(atom_36_2,0.0000).
atom_symbol(atom_36_2,c).
mass_difference(atom_36_2,0).
charge(atom_36_2,0).
atom_atom_mapping_number(atom_36_2,0).
is_atom(atom_36_3).
atom_number(molecule36,atom_36_3,3).
atom_coordinate_x(atom_36_3,3.9899).
atom_coordinate_y(atom_36_3,-2.3042).
atom_coordinate_z(atom_36_3,0.0000).
atom_symbol(atom_36_3,c).
mass_difference(atom_36_3,0).
charge(atom_36_3,0).
atom_atom_mapping_number(atom_36_3,0).
is_atom(atom_36_4).
atom_number(molecule36,atom_36_4,4).
atom_coordinate_x(atom_36_4,3.3216).
atom_coordinate_y(atom_36_4,-1.1471).
atom_coordinate_z(atom_36_4,0.0000).
atom_symbol(atom_36_4,o).
mass_difference(atom_36_4,0).
charge(atom_36_4,0).
atom_atom_mapping_number(atom_36_4,0).
is_atom(atom_36_5).
atom_number(molecule36,atom_36_5,5).
atom_coordinate_x(atom_36_5,3.3216).
atom_coordinate_y(atom_36_5,-3.4513).
atom_coordinate_z(atom_36_5,0.0000).
atom_symbol(atom_36_5,c).
mass_difference(atom_36_5,0).
charge(atom_36_5,0).
atom_atom_mapping_number(atom_36_5,0).
is_atom(atom_36_6).
atom_number(molecule36,atom_36_6,6).
atom_coordinate_x(atom_36_6,3.9899).
atom_coordinate_y(atom_36_6,-4.6084).
atom_coordinate_z(atom_36_6,0.0000).
atom_symbol(atom_36_6,c).
mass_difference(atom_36_6,0).
charge(atom_36_6,0).
atom_atom_mapping_number(atom_36_6,0).
is_atom(atom_36_7).
atom_number(molecule36,atom_36_7,7).
atom_coordinate_x(atom_36_7,5.3166).
atom_coordinate_y(atom_36_7,-4.6084).
atom_coordinate_z(atom_36_7,0.0000).
atom_symbol(atom_36_7,o).
mass_difference(atom_36_7,0).
charge(atom_36_7,0).
atom_atom_mapping_number(atom_36_7,0).
is_atom(atom_36_8).
atom_number(molecule36,atom_36_8,8).
atom_coordinate_x(atom_36_8,3.3216).
atom_coordinate_y(atom_36_8,-5.7555).
atom_coordinate_z(atom_36_8,0.0000).
atom_symbol(atom_36_8,c).
mass_difference(atom_36_8,0).
charge(atom_36_8,0).
atom_atom_mapping_number(atom_36_8,0).
is_atom(atom_36_9).
atom_number(molecule36,atom_36_9,9).
atom_coordinate_x(atom_36_9,1.9950).
atom_coordinate_y(atom_36_9,-5.7555).
atom_coordinate_z(atom_36_9,0.0000).
atom_symbol(atom_36_9,c).
mass_difference(atom_36_9,0).
charge(atom_36_9,0).
atom_atom_mapping_number(atom_36_9,0).
is_atom(atom_36_10).
atom_number(molecule36,atom_36_10,10).
atom_coordinate_x(atom_36_10,1.3267).
atom_coordinate_y(atom_36_10,-4.6084).
atom_coordinate_z(atom_36_10,0.0000).
atom_symbol(atom_36_10,c).
mass_difference(atom_36_10,0).
charge(atom_36_10,0).
atom_atom_mapping_number(atom_36_10,0).
is_atom(atom_36_11).
atom_number(molecule36,atom_36_11,11).
atom_coordinate_x(atom_36_11,0.0000).
atom_coordinate_y(atom_36_11,-4.6084).
atom_coordinate_z(atom_36_11,0.0000).
atom_symbol(atom_36_11,o).
mass_difference(atom_36_11,0).
charge(atom_36_11,0).
atom_atom_mapping_number(atom_36_11,0).
is_atom(atom_36_12).
atom_number(molecule36,atom_36_12,12).
atom_coordinate_x(atom_36_12,1.9950).
atom_coordinate_y(atom_36_12,-3.4513).
atom_coordinate_z(atom_36_12,0.0000).
atom_symbol(atom_36_12,c).
mass_difference(atom_36_12,0).
charge(atom_36_12,0).
atom_atom_mapping_number(atom_36_12,0).
is_atom(atom_36_13).
atom_number(molecule36,atom_36_13,13).
atom_coordinate_x(atom_36_13,7.3116).
atom_coordinate_y(atom_36_13,-3.4513).
atom_coordinate_z(atom_36_13,0.0000).
atom_symbol(atom_36_13,c).
mass_difference(atom_36_13,0).
charge(atom_36_13,0).
atom_atom_mapping_number(atom_36_13,0).
is_atom(atom_36_14).
atom_number(molecule36,atom_36_14,14).
atom_coordinate_x(atom_36_14,7.9799).
atom_coordinate_y(atom_36_14,-2.3042).
atom_coordinate_z(atom_36_14,0.0000).
atom_symbol(atom_36_14,c).
mass_difference(atom_36_14,0).
charge(atom_36_14,0).
atom_atom_mapping_number(atom_36_14,0).
is_atom(atom_36_15).
atom_number(molecule36,atom_36_15,15).
atom_coordinate_x(atom_36_15,7.3116).
atom_coordinate_y(atom_36_15,-1.1471).
atom_coordinate_z(atom_36_15,0.0000).
atom_symbol(atom_36_15,o).
mass_difference(atom_36_15,0).
charge(atom_36_15,0).
atom_atom_mapping_number(atom_36_15,0).
is_atom(atom_36_16).
atom_number(molecule36,atom_36_16,16).
atom_coordinate_x(atom_36_16,7.9799).
atom_coordinate_y(atom_36_16,0.0000).
atom_coordinate_z(atom_36_16,0.0000).
atom_symbol(atom_36_16,c).
mass_difference(atom_36_16,0).
charge(atom_36_16,0).
atom_atom_mapping_number(atom_36_16,0).
is_atom(atom_36_17).
atom_number(molecule36,atom_36_17,17).
atom_coordinate_x(atom_36_17,9.3066).
atom_coordinate_y(atom_36_17,-2.3042).
atom_coordinate_z(atom_36_17,0.0000).
atom_symbol(atom_36_17,c).
mass_difference(atom_36_17,0).
charge(atom_36_17,0).
atom_atom_mapping_number(atom_36_17,0).
is_atom(atom_36_18).
atom_number(molecule36,atom_36_18,18).
atom_coordinate_x(atom_36_18,9.9749).
atom_coordinate_y(atom_36_18,-3.4513).
atom_coordinate_z(atom_36_18,0.0000).
atom_symbol(atom_36_18,c).
mass_difference(atom_36_18,0).
charge(atom_36_18,0).
atom_atom_mapping_number(atom_36_18,0).
is_atom(atom_36_19).
atom_number(molecule36,atom_36_19,19).
atom_coordinate_x(atom_36_19,9.3066).
atom_coordinate_y(atom_36_19,-4.6084).
atom_coordinate_z(atom_36_19,0.0000).
atom_symbol(atom_36_19,c).
mass_difference(atom_36_19,0).
charge(atom_36_19,0).
atom_atom_mapping_number(atom_36_19,0).
is_atom(atom_36_20).
atom_number(molecule36,atom_36_20,20).
atom_coordinate_x(atom_36_20,7.9799).
atom_coordinate_y(atom_36_20,-4.6084).
atom_coordinate_z(atom_36_20,0.0000).
atom_symbol(atom_36_20,c).
mass_difference(atom_36_20,0).
charge(atom_36_20,0).
atom_atom_mapping_number(atom_36_20,0).
dsstox_rid(molecule36,22343).
dsstox_cid(molecule36,2343).
dsstox_generic_sid(molecule36,22343).
% const63d3f5dfa96287977d7fb4603669eb75580a546397ea1da3f3ea8aa2 --> 36_NCTRER_v4b
dsstox_fileid(molecule36,const63d3f5dfa96287977d7fb4603669eb75580a546397ea1da3f3ea8aa2).
structure_formula(molecule36,c16h12o4).
structure_molecularweight(molecule36,268.2684).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule36,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule36,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule36,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const62cf2c5c9bd19f4df8c15353a502be3e320b772392f91e914b849777 --> 6-hydroxy-2'-methoxy flavone
testsubstance_chemicalname(molecule36,const62cf2c5c9bd19f4df8c15353a502be3e320b772392f91e914b849777).
testsubstance_casrn(molecule36,nocas).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule36,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constd5ca6d915890eb63d12bcf94965bc853d91e8e01222af4be8b59e9c0 --> 6-hydroxy-2-(2-methoxyphenyl)-4H-chromen-4-one
structure_chemicalname_iupac(molecule36,constd5ca6d915890eb63d12bcf94965bc853d91e8e01222af4be8b59e9c0).
% constb6ddd17f2579f5225c05a2172e21b50e2ec4635163c863e2899ff331 --> C1(=CC(=O)C2C(O1)=CC=C(O)C=2)C3=C(OC)C=CC=C3
structure_smiles(molecule36,constb6ddd17f2579f5225c05a2172e21b50e2ec4635163c863e2899ff331).
% constb6ddd17f2579f5225c05a2172e21b50e2ec4635163c863e2899ff331 --> C1(=CC(=O)C2C(O1)=CC=C(O)C=2)C3=C(OC)C=CC=C3
structure_parent_smiles(molecule36,constb6ddd17f2579f5225c05a2172e21b50e2ec4635163c863e2899ff331).
% const741d7946581d6e2c126239a0bed20b5ac94c947a34e9ff310b393a2f --> InChI=1/C16H12O4/c1-19-14-5-3-2-4-11(14)16-9-13(18)12-8-10(17)6-7-15(12)20-16/h2-9,17H,1H3
structure_inchi(molecule36,const741d7946581d6e2c126239a0bed20b5ac94c947a34e9ff310b393a2f).
% constc72c54399c8feb2fd9c0e8bc91b1d5d89ebe68dad5d667e3e987f753 --> OOGPSPVFDWHSGX-UHFFFAOYAG
structure_inchikey(molecule36,constc72c54399c8feb2fd9c0e8bc91b1d5d89ebe68dad5d667e3e987f753).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule36,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule36,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule36,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule36,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule36,0).
log_er_rba(molecule36,-10000).
mean_er_rba_chemclass(molecule36,0.019).
f1_ring(molecule36,1).
f2_aromaticring(molecule36,1).
f3_phenolicring(molecule36,1).
f4_heteroatom(molecule36,0).
f5_phenol3nphenyl(molecule36,1).
f6_otherkeyfeatures(molecule36,0).
logp(molecule36,3.11).
number_of_atoms(molecule37,18).
number_of_bonds(molecule37,20).
number_of_atom_lists(molecule37,0).
has_binding_with(atom_37_1,atom_37_2).
first_bound_atom(bond754,atom_37_1).
second_bound_atom(bond754,atom_37_2).
single_bond(bond754).
non_stereo_bond(bond754).
either_ring_or_chain_topology(bond754).
unmarked(bond754).
has_binding_with(atom_37_1,atom_37_7).
first_bound_atom(bond755,atom_37_1).
second_bound_atom(bond755,atom_37_7).
single_bond(bond755).
non_stereo_bond(bond755).
either_ring_or_chain_topology(bond755).
unmarked(bond755).
has_binding_with(atom_37_2,atom_37_3).
first_bound_atom(bond756,atom_37_2).
second_bound_atom(bond756,atom_37_3).
single_bond(bond756).
non_stereo_bond(bond756).
either_ring_or_chain_topology(bond756).
unmarked(bond756).
has_binding_with(atom_37_2,atom_37_12).
first_bound_atom(bond757,atom_37_2).
second_bound_atom(bond757,atom_37_12).
single_bond(bond757).
non_stereo_bond(bond757).
either_ring_or_chain_topology(bond757).
unmarked(bond757).
has_binding_with(atom_37_3,atom_37_4).
first_bound_atom(bond758,atom_37_3).
second_bound_atom(bond758,atom_37_4).
single_bond(bond758).
non_stereo_bond(bond758).
either_ring_or_chain_topology(bond758).
unmarked(bond758).
has_binding_with(atom_37_4,atom_37_5).
first_bound_atom(bond759,atom_37_4).
second_bound_atom(bond759,atom_37_5).
double_bond(bond759).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond759).
either_ring_or_chain_topology(bond759).
unmarked(bond759).
has_binding_with(atom_37_4,atom_37_6).
first_bound_atom(bond760,atom_37_4).
second_bound_atom(bond760,atom_37_6).
single_bond(bond760).
non_stereo_bond(bond760).
either_ring_or_chain_topology(bond760).
unmarked(bond760).
has_binding_with(atom_37_6,atom_37_7).
first_bound_atom(bond761,atom_37_6).
second_bound_atom(bond761,atom_37_7).
single_bond(bond761).
non_stereo_bond(bond761).
either_ring_or_chain_topology(bond761).
unmarked(bond761).
has_binding_with(atom_37_6,atom_37_11).
first_bound_atom(bond762,atom_37_6).
second_bound_atom(bond762,atom_37_11).
double_bond(bond762).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond762).
either_ring_or_chain_topology(bond762).
unmarked(bond762).
has_binding_with(atom_37_7,atom_37_8).
first_bound_atom(bond763,atom_37_7).
second_bound_atom(bond763,atom_37_8).
double_bond(bond763).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond763).
either_ring_or_chain_topology(bond763).
unmarked(bond763).
has_binding_with(atom_37_8,atom_37_9).
first_bound_atom(bond764,atom_37_8).
second_bound_atom(bond764,atom_37_9).
single_bond(bond764).
non_stereo_bond(bond764).
either_ring_or_chain_topology(bond764).
unmarked(bond764).
has_binding_with(atom_37_9,atom_37_10).
first_bound_atom(bond765,atom_37_9).
second_bound_atom(bond765,atom_37_10).
double_bond(bond765).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond765).
either_ring_or_chain_topology(bond765).
unmarked(bond765).
has_binding_with(atom_37_10,atom_37_11).
first_bound_atom(bond766,atom_37_10).
second_bound_atom(bond766,atom_37_11).
single_bond(bond766).
non_stereo_bond(bond766).
either_ring_or_chain_topology(bond766).
unmarked(bond766).
has_binding_with(atom_37_12,atom_37_13).
first_bound_atom(bond767,atom_37_12).
second_bound_atom(bond767,atom_37_13).
single_bond(bond767).
non_stereo_bond(bond767).
either_ring_or_chain_topology(bond767).
unmarked(bond767).
has_binding_with(atom_37_12,atom_37_18).
first_bound_atom(bond768,atom_37_12).
second_bound_atom(bond768,atom_37_18).
double_bond(bond768).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond768).
either_ring_or_chain_topology(bond768).
unmarked(bond768).
has_binding_with(atom_37_13,atom_37_14).
first_bound_atom(bond769,atom_37_13).
second_bound_atom(bond769,atom_37_14).
double_bond(bond769).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond769).
either_ring_or_chain_topology(bond769).
unmarked(bond769).
has_binding_with(atom_37_14,atom_37_15).
first_bound_atom(bond770,atom_37_14).
second_bound_atom(bond770,atom_37_15).
single_bond(bond770).
non_stereo_bond(bond770).
either_ring_or_chain_topology(bond770).
unmarked(bond770).
has_binding_with(atom_37_14,atom_37_16).
first_bound_atom(bond771,atom_37_14).
second_bound_atom(bond771,atom_37_16).
single_bond(bond771).
non_stereo_bond(bond771).
either_ring_or_chain_topology(bond771).
unmarked(bond771).
has_binding_with(atom_37_16,atom_37_17).
first_bound_atom(bond772,atom_37_16).
second_bound_atom(bond772,atom_37_17).
double_bond(bond772).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond772).
either_ring_or_chain_topology(bond772).
unmarked(bond772).
has_binding_with(atom_37_17,atom_37_18).
first_bound_atom(bond773,atom_37_17).
second_bound_atom(bond773,atom_37_18).
single_bond(bond773).
non_stereo_bond(bond773).
either_ring_or_chain_topology(bond773).
unmarked(bond773).
is_atom(atom_37_1).
atom_number(molecule37,atom_37_1,1).
atom_coordinate_x(atom_37_1,3.9922).
atom_coordinate_y(atom_37_1,-3.4564).
atom_coordinate_z(atom_37_1,0.0000).
atom_symbol(atom_37_1,o).
mass_difference(atom_37_1,0).
charge(atom_37_1,0).
atom_atom_mapping_number(atom_37_1,0).
is_atom(atom_37_2).
atom_number(molecule37,atom_37_2,2).
atom_coordinate_x(atom_37_2,4.6489).
atom_coordinate_y(atom_37_2,-2.3072).
atom_coordinate_z(atom_37_2,0.0000).
atom_symbol(atom_37_2,c).
mass_difference(atom_37_2,0).
charge(atom_37_2,0).
atom_atom_mapping_number(atom_37_2,0).
is_atom(atom_37_3).
atom_number(molecule37,atom_37_3,3).
atom_coordinate_x(atom_37_3,3.9922).
atom_coordinate_y(atom_37_3,-1.1493).
atom_coordinate_z(atom_37_3,0.0000).
atom_symbol(atom_37_3,c).
mass_difference(atom_37_3,0).
charge(atom_37_3,0).
atom_atom_mapping_number(atom_37_3,0).
is_atom(atom_37_4).
atom_number(molecule37,atom_37_4,4).
atom_coordinate_x(atom_37_4,2.6614).
atom_coordinate_y(atom_37_4,-1.1493).
atom_coordinate_z(atom_37_4,0.0000).
atom_symbol(atom_37_4,c).
mass_difference(atom_37_4,0).
charge(atom_37_4,0).
atom_atom_mapping_number(atom_37_4,0).
is_atom(atom_37_5).
atom_number(molecule37,atom_37_5,5).
atom_coordinate_x(atom_37_5,1.9961).
atom_coordinate_y(atom_37_5,0.0000).
atom_coordinate_z(atom_37_5,0.0000).
atom_symbol(atom_37_5,o).
mass_difference(atom_37_5,0).
charge(atom_37_5,0).
atom_atom_mapping_number(atom_37_5,0).
is_atom(atom_37_6).
atom_number(molecule37,atom_37_6,6).
atom_coordinate_x(atom_37_6,1.9961).
atom_coordinate_y(atom_37_6,-2.3072).
atom_coordinate_z(atom_37_6,0.0000).
atom_symbol(atom_37_6,c).
mass_difference(atom_37_6,0).
charge(atom_37_6,0).
atom_atom_mapping_number(atom_37_6,0).
is_atom(atom_37_7).
atom_number(molecule37,atom_37_7,7).
atom_coordinate_x(atom_37_7,2.6614).
atom_coordinate_y(atom_37_7,-3.4564).
atom_coordinate_z(atom_37_7,0.0000).
atom_symbol(atom_37_7,c).
mass_difference(atom_37_7,0).
charge(atom_37_7,0).
atom_atom_mapping_number(atom_37_7,0).
is_atom(atom_37_8).
atom_number(molecule37,atom_37_8,8).
atom_coordinate_x(atom_37_8,1.9961).
atom_coordinate_y(atom_37_8,-4.6057).
atom_coordinate_z(atom_37_8,0.0000).
atom_symbol(atom_37_8,c).
mass_difference(atom_37_8,0).
charge(atom_37_8,0).
atom_atom_mapping_number(atom_37_8,0).
is_atom(atom_37_9).
atom_number(molecule37,atom_37_9,9).
atom_coordinate_x(atom_37_9,0.6654).
atom_coordinate_y(atom_37_9,-4.6057).
atom_coordinate_z(atom_37_9,0.0000).
atom_symbol(atom_37_9,c).
mass_difference(atom_37_9,0).
charge(atom_37_9,0).
atom_atom_mapping_number(atom_37_9,0).
is_atom(atom_37_10).
atom_number(molecule37,atom_37_10,10).
atom_coordinate_x(atom_37_10,0.0000).
atom_coordinate_y(atom_37_10,-3.4564).
atom_coordinate_z(atom_37_10,0.0000).
atom_symbol(atom_37_10,c).
mass_difference(atom_37_10,0).
charge(atom_37_10,0).
atom_atom_mapping_number(atom_37_10,0).
is_atom(atom_37_11).
atom_number(molecule37,atom_37_11,11).
atom_coordinate_x(atom_37_11,0.6654).
atom_coordinate_y(atom_37_11,-2.3072).
atom_coordinate_z(atom_37_11,0.0000).
atom_symbol(atom_37_11,c).
mass_difference(atom_37_11,0).
charge(atom_37_11,0).
atom_atom_mapping_number(atom_37_11,0).
is_atom(atom_37_12).
atom_number(molecule37,atom_37_12,12).
atom_coordinate_x(atom_37_12,5.9796).
atom_coordinate_y(atom_37_12,-2.3072).
atom_coordinate_z(atom_37_12,0.0000).
atom_symbol(atom_37_12,c).
mass_difference(atom_37_12,0).
charge(atom_37_12,0).
atom_atom_mapping_number(atom_37_12,0).
is_atom(atom_37_13).
atom_number(molecule37,atom_37_13,13).
atom_coordinate_x(atom_37_13,6.6450).
atom_coordinate_y(atom_37_13,-1.1493).
atom_coordinate_z(atom_37_13,0.0000).
atom_symbol(atom_37_13,c).
mass_difference(atom_37_13,0).
charge(atom_37_13,0).
atom_atom_mapping_number(atom_37_13,0).
is_atom(atom_37_14).
atom_number(molecule37,atom_37_14,14).
atom_coordinate_x(atom_37_14,7.9757).
atom_coordinate_y(atom_37_14,-1.1493).
atom_coordinate_z(atom_37_14,0.0000).
atom_symbol(atom_37_14,c).
mass_difference(atom_37_14,0).
charge(atom_37_14,0).
atom_atom_mapping_number(atom_37_14,0).
is_atom(atom_37_15).
atom_number(molecule37,atom_37_15,15).
atom_coordinate_x(atom_37_15,8.6411).
atom_coordinate_y(atom_37_15,0.0000).
atom_coordinate_z(atom_37_15,0.0000).
atom_symbol(atom_37_15,o).
mass_difference(atom_37_15,0).
charge(atom_37_15,0).
atom_atom_mapping_number(atom_37_15,0).
is_atom(atom_37_16).
atom_number(molecule37,atom_37_16,16).
atom_coordinate_x(atom_37_16,8.6411).
atom_coordinate_y(atom_37_16,-2.3072).
atom_coordinate_z(atom_37_16,0.0000).
atom_symbol(atom_37_16,c).
mass_difference(atom_37_16,0).
charge(atom_37_16,0).
atom_atom_mapping_number(atom_37_16,0).
is_atom(atom_37_17).
atom_number(molecule37,atom_37_17,17).
atom_coordinate_x(atom_37_17,7.9757).
atom_coordinate_y(atom_37_17,-3.4564).
atom_coordinate_z(atom_37_17,0.0000).
atom_symbol(atom_37_17,c).
mass_difference(atom_37_17,0).
charge(atom_37_17,0).
atom_atom_mapping_number(atom_37_17,0).
is_atom(atom_37_18).
atom_number(molecule37,atom_37_18,18).
atom_coordinate_x(atom_37_18,6.6450).
atom_coordinate_y(atom_37_18,-3.4564).
atom_coordinate_z(atom_37_18,0.0000).
atom_symbol(atom_37_18,c).
mass_difference(atom_37_18,0).
charge(atom_37_18,0).
atom_atom_mapping_number(atom_37_18,0).
dsstox_rid(molecule37,22344).
dsstox_cid(molecule37,2344).
dsstox_generic_sid(molecule37,22344).
% const0117c23bfb88ae44967b55122f35d245aa01316f45a5e43e3f3e05e4 --> 37_NCTRER_v4b
dsstox_fileid(molecule37,const0117c23bfb88ae44967b55122f35d245aa01316f45a5e43e3f3e05e4).
structure_formula(molecule37,c15h12o3).
structure_molecularweight(molecule37,240.258).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule37,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule37,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule37,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const28f809785a9d63c35030a67126a6fe0e3dd8307eb3192d0210df7453 --> 3'-hydroxy flavanone
testsubstance_chemicalname(molecule37,const28f809785a9d63c35030a67126a6fe0e3dd8307eb3192d0210df7453).
testsubstance_casrn(molecule37,nocas).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule37,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constebe0abb6c5bb47081c400f7b829277fab623723f24d4e9412130ba44 --> 2-(3-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
structure_chemicalname_iupac(molecule37,constebe0abb6c5bb47081c400f7b829277fab623723f24d4e9412130ba44).
% const28e5d7b276084c4f76d823e93fc32dd400fddd2f7275858e4a4b02b5 --> O1C(CC(=O)C2C1=CC=CC=2)C3C=C(O)C=CC=3
structure_smiles(molecule37,const28e5d7b276084c4f76d823e93fc32dd400fddd2f7275858e4a4b02b5).
% const28e5d7b276084c4f76d823e93fc32dd400fddd2f7275858e4a4b02b5 --> O1C(CC(=O)C2C1=CC=CC=2)C3C=C(O)C=CC=3
structure_parent_smiles(molecule37,const28e5d7b276084c4f76d823e93fc32dd400fddd2f7275858e4a4b02b5).
% constab2404ccd0d1b76b748d86291fec59520df97a10727fb50aadecc302 --> InChI=1/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2
structure_inchi(molecule37,constab2404ccd0d1b76b748d86291fec59520df97a10727fb50aadecc302).
% const66dec886651806b93c3da6056117419ca50dede68a17d0a2a814e6df --> JVSPTYZZNUXJHN-UHFFFAOYAU
structure_inchikey(molecule37,const66dec886651806b93c3da6056117419ca50dede68a17d0a2a814e6df).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule37,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule37,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule37,rat).
% const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c --> Phytoestrogens Flavanones
chemclass_erb(molecule37,const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c).
er_rba(molecule37,0.00165).
log_er_rba(molecule37,-2.78).
mean_er_rba_chemclass(molecule37,0.019).
f1_ring(molecule37,1).
f2_aromaticring(molecule37,1).
f3_phenolicring(molecule37,1).
f4_heteroatom(molecule37,0).
f5_phenol3nphenyl(molecule37,1).
f6_otherkeyfeatures(molecule37,0).
logp(molecule37,2.8).
number_of_atoms(molecule38,19).
number_of_bonds(molecule38,20).
number_of_atom_lists(molecule38,0).
has_binding_with(atom_38_1,atom_38_2).
first_bound_atom(bond774,atom_38_1).
second_bound_atom(bond774,atom_38_2).
single_bond(bond774).
non_stereo_bond(bond774).
either_ring_or_chain_topology(bond774).
unmarked(bond774).
has_binding_with(atom_38_1,atom_38_6).
first_bound_atom(bond775,atom_38_1).
second_bound_atom(bond775,atom_38_6).
double_bond(bond775).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond775).
either_ring_or_chain_topology(bond775).
unmarked(bond775).
has_binding_with(atom_38_2,atom_38_3).
first_bound_atom(bond776,atom_38_2).
second_bound_atom(bond776,atom_38_3).
double_bond(bond776).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond776).
either_ring_or_chain_topology(bond776).
unmarked(bond776).
has_binding_with(atom_38_3,atom_38_4).
first_bound_atom(bond777,atom_38_3).
second_bound_atom(bond777,atom_38_4).
single_bond(bond777).
non_stereo_bond(bond777).
either_ring_or_chain_topology(bond777).
unmarked(bond777).
has_binding_with(atom_38_4,atom_38_5).
first_bound_atom(bond778,atom_38_4).
second_bound_atom(bond778,atom_38_5).
double_bond(bond778).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond778).
either_ring_or_chain_topology(bond778).
unmarked(bond778).
has_binding_with(atom_38_5,atom_38_6).
first_bound_atom(bond779,atom_38_5).
second_bound_atom(bond779,atom_38_6).
single_bond(bond779).
non_stereo_bond(bond779).
either_ring_or_chain_topology(bond779).
unmarked(bond779).
has_binding_with(atom_38_5,atom_38_19).
first_bound_atom(bond780,atom_38_5).
second_bound_atom(bond780,atom_38_19).
single_bond(bond780).
non_stereo_bond(bond780).
either_ring_or_chain_topology(bond780).
unmarked(bond780).
has_binding_with(atom_38_6,atom_38_7).
first_bound_atom(bond781,atom_38_6).
second_bound_atom(bond781,atom_38_7).
single_bond(bond781).
non_stereo_bond(bond781).
either_ring_or_chain_topology(bond781).
unmarked(bond781).
has_binding_with(atom_38_7,atom_38_8).
first_bound_atom(bond782,atom_38_7).
second_bound_atom(bond782,atom_38_8).
single_bond(bond782).
non_stereo_bond(bond782).
either_ring_or_chain_topology(bond782).
unmarked(bond782).
has_binding_with(atom_38_7,atom_38_12).
first_bound_atom(bond783,atom_38_7).
second_bound_atom(bond783,atom_38_12).
single_bond(bond783).
non_stereo_bond(bond783).
either_ring_or_chain_topology(bond783).
unmarked(bond783).
has_binding_with(atom_38_8,atom_38_9).
first_bound_atom(bond784,atom_38_8).
second_bound_atom(bond784,atom_38_9).
single_bond(bond784).
non_stereo_bond(bond784).
either_ring_or_chain_topology(bond784).
unmarked(bond784).
has_binding_with(atom_38_8,atom_38_10).
first_bound_atom(bond785,atom_38_8).
second_bound_atom(bond785,atom_38_10).
single_bond(bond785).
non_stereo_bond(bond785).
either_ring_or_chain_topology(bond785).
unmarked(bond785).
has_binding_with(atom_38_8,atom_38_11).
first_bound_atom(bond786,atom_38_8).
second_bound_atom(bond786,atom_38_11).
single_bond(bond786).
non_stereo_bond(bond786).
either_ring_or_chain_topology(bond786).
unmarked(bond786).
has_binding_with(atom_38_12,atom_38_13).
first_bound_atom(bond787,atom_38_12).
second_bound_atom(bond787,atom_38_13).
double_bond(bond787).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond787).
either_ring_or_chain_topology(bond787).
unmarked(bond787).
has_binding_with(atom_38_12,atom_38_17).
first_bound_atom(bond788,atom_38_12).
second_bound_atom(bond788,atom_38_17).
single_bond(bond788).
non_stereo_bond(bond788).
either_ring_or_chain_topology(bond788).
unmarked(bond788).
has_binding_with(atom_38_13,atom_38_14).
first_bound_atom(bond789,atom_38_13).
second_bound_atom(bond789,atom_38_14).
single_bond(bond789).
non_stereo_bond(bond789).
either_ring_or_chain_topology(bond789).
unmarked(bond789).
has_binding_with(atom_38_14,atom_38_15).
first_bound_atom(bond790,atom_38_14).
second_bound_atom(bond790,atom_38_15).
double_bond(bond790).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond790).
either_ring_or_chain_topology(bond790).
unmarked(bond790).
has_binding_with(atom_38_15,atom_38_16).
first_bound_atom(bond791,atom_38_15).
second_bound_atom(bond791,atom_38_16).
single_bond(bond791).
non_stereo_bond(bond791).
either_ring_or_chain_topology(bond791).
unmarked(bond791).
has_binding_with(atom_38_15,atom_38_18).
first_bound_atom(bond792,atom_38_15).
second_bound_atom(bond792,atom_38_18).
single_bond(bond792).
non_stereo_bond(bond792).
either_ring_or_chain_topology(bond792).
unmarked(bond792).
has_binding_with(atom_38_16,atom_38_17).
first_bound_atom(bond793,atom_38_16).
second_bound_atom(bond793,atom_38_17).
double_bond(bond793).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond793).
either_ring_or_chain_topology(bond793).
unmarked(bond793).
is_atom(atom_38_1).
atom_number(molecule38,atom_38_1,1).
atom_coordinate_x(atom_38_1,6.9074).
atom_coordinate_y(atom_38_1,-2.6598).
atom_coordinate_z(atom_38_1,0.0000).
atom_symbol(atom_38_1,c).
mass_difference(atom_38_1,0).
charge(atom_38_1,0).
atom_atom_mapping_number(atom_38_1,0).
is_atom(atom_38_2).
atom_number(molecule38,atom_38_2,2).
atom_coordinate_x(atom_38_2,8.0600).
atom_coordinate_y(atom_38_2,-3.3288).
atom_coordinate_z(atom_38_2,0.0000).
atom_symbol(atom_38_2,c).
mass_difference(atom_38_2,0).
charge(atom_38_2,0).
atom_atom_mapping_number(atom_38_2,0).
is_atom(atom_38_3).
atom_number(molecule38,atom_38_3,3).
atom_coordinate_x(atom_38_3,8.0600).
atom_coordinate_y(atom_38_3,-4.6587).
atom_coordinate_z(atom_38_3,0.0000).
atom_symbol(atom_38_3,c).
mass_difference(atom_38_3,0).
charge(atom_38_3,0).
atom_atom_mapping_number(atom_38_3,0).
is_atom(atom_38_4).
atom_number(molecule38,atom_38_4,4).
atom_coordinate_x(atom_38_4,6.9074).
atom_coordinate_y(atom_38_4,-5.3196).
atom_coordinate_z(atom_38_4,0.0000).
atom_symbol(atom_38_4,c).
mass_difference(atom_38_4,0).
charge(atom_38_4,0).
atom_atom_mapping_number(atom_38_4,0).
is_atom(atom_38_5).
atom_number(molecule38,atom_38_5,5).
atom_coordinate_x(atom_38_5,5.7549).
atom_coordinate_y(atom_38_5,-4.6587).
atom_coordinate_z(atom_38_5,0.0000).
atom_symbol(atom_38_5,c).
mass_difference(atom_38_5,0).
charge(atom_38_5,0).
atom_atom_mapping_number(atom_38_5,0).
is_atom(atom_38_6).
atom_number(molecule38,atom_38_6,6).
atom_coordinate_x(atom_38_6,5.7549).
atom_coordinate_y(atom_38_6,-3.3288).
atom_coordinate_z(atom_38_6,0.0000).
atom_symbol(atom_38_6,c).
mass_difference(atom_38_6,0).
charge(atom_38_6,0).
atom_atom_mapping_number(atom_38_6,0).
is_atom(atom_38_7).
atom_number(molecule38,atom_38_7,7).
atom_coordinate_x(atom_38_7,4.6023).
atom_coordinate_y(atom_38_7,-2.6598).
atom_coordinate_z(atom_38_7,0.0000).
atom_symbol(atom_38_7,c).
mass_difference(atom_38_7,0).
charge(atom_38_7,0).
atom_atom_mapping_number(atom_38_7,0).
is_atom(atom_38_8).
atom_number(molecule38,atom_38_8,8).
atom_coordinate_x(atom_38_8,4.6023).
atom_coordinate_y(atom_38_8,-1.3299).
atom_coordinate_z(atom_38_8,0.0000).
atom_symbol(atom_38_8,c).
mass_difference(atom_38_8,0).
charge(atom_38_8,0).
atom_atom_mapping_number(atom_38_8,0).
is_atom(atom_38_9).
atom_number(molecule38,atom_38_9,9).
atom_coordinate_x(atom_38_9,4.6023).
atom_coordinate_y(atom_38_9,0.0000).
atom_coordinate_z(atom_38_9,0.0000).
atom_symbol(atom_38_9,cl).
mass_difference(atom_38_9,0).
charge(atom_38_9,0).
atom_atom_mapping_number(atom_38_9,0).
is_atom(atom_38_10).
atom_number(molecule38,atom_38_10,10).
atom_coordinate_x(atom_38_10,5.9322).
atom_coordinate_y(atom_38_10,-1.3299).
atom_coordinate_z(atom_38_10,0.0000).
atom_symbol(atom_38_10,cl).
mass_difference(atom_38_10,0).
charge(atom_38_10,0).
atom_atom_mapping_number(atom_38_10,0).
is_atom(atom_38_11).
atom_number(molecule38,atom_38_11,11).
atom_coordinate_x(atom_38_11,3.2724).
atom_coordinate_y(atom_38_11,-1.3299).
atom_coordinate_z(atom_38_11,0.0000).
atom_symbol(atom_38_11,cl).
mass_difference(atom_38_11,0).
charge(atom_38_11,0).
atom_atom_mapping_number(atom_38_11,0).
is_atom(atom_38_12).
atom_number(molecule38,atom_38_12,12).
atom_coordinate_x(atom_38_12,3.4577).
atom_coordinate_y(atom_38_12,-3.3288).
atom_coordinate_z(atom_38_12,0.0000).
atom_symbol(atom_38_12,c).
mass_difference(atom_38_12,0).
charge(atom_38_12,0).
atom_atom_mapping_number(atom_38_12,0).
is_atom(atom_38_13).
atom_number(molecule38,atom_38_13,13).
atom_coordinate_x(atom_38_13,3.4577).
atom_coordinate_y(atom_38_13,-4.6587).
atom_coordinate_z(atom_38_13,0.0000).
atom_symbol(atom_38_13,c).
mass_difference(atom_38_13,0).
charge(atom_38_13,0).
atom_atom_mapping_number(atom_38_13,0).
is_atom(atom_38_14).
atom_number(molecule38,atom_38_14,14).
atom_coordinate_x(atom_38_14,2.3052).
atom_coordinate_y(atom_38_14,-5.3196).
atom_coordinate_z(atom_38_14,0.0000).
atom_symbol(atom_38_14,c).
mass_difference(atom_38_14,0).
charge(atom_38_14,0).
atom_atom_mapping_number(atom_38_14,0).
is_atom(atom_38_15).
atom_number(molecule38,atom_38_15,15).
atom_coordinate_x(atom_38_15,1.1526).
atom_coordinate_y(atom_38_15,-4.6587).
atom_coordinate_z(atom_38_15,0.0000).
atom_symbol(atom_38_15,c).
mass_difference(atom_38_15,0).
charge(atom_38_15,0).
atom_atom_mapping_number(atom_38_15,0).
is_atom(atom_38_16).
atom_number(molecule38,atom_38_16,16).
atom_coordinate_x(atom_38_16,1.1526).
atom_coordinate_y(atom_38_16,-3.3288).
atom_coordinate_z(atom_38_16,0.0000).
atom_symbol(atom_38_16,c).
mass_difference(atom_38_16,0).
charge(atom_38_16,0).
atom_atom_mapping_number(atom_38_16,0).
is_atom(atom_38_17).
atom_number(molecule38,atom_38_17,17).
atom_coordinate_x(atom_38_17,2.3052).
atom_coordinate_y(atom_38_17,-2.6598).
atom_coordinate_z(atom_38_17,0.0000).
atom_symbol(atom_38_17,c).
mass_difference(atom_38_17,0).
charge(atom_38_17,0).
atom_atom_mapping_number(atom_38_17,0).
is_atom(atom_38_18).
atom_number(molecule38,atom_38_18,18).
atom_coordinate_x(atom_38_18,0.0000).
atom_coordinate_y(atom_38_18,-5.3196).
atom_coordinate_z(atom_38_18,0.0000).
atom_symbol(atom_38_18,cl).
mass_difference(atom_38_18,0).
charge(atom_38_18,0).
atom_atom_mapping_number(atom_38_18,0).
is_atom(atom_38_19).
atom_number(molecule38,atom_38_19,19).
atom_coordinate_x(atom_38_19,4.6023).
atom_coordinate_y(atom_38_19,-5.3196).
atom_coordinate_z(atom_38_19,0.0000).
atom_symbol(atom_38_19,cl).
mass_difference(atom_38_19,0).
charge(atom_38_19,0).
atom_atom_mapping_number(atom_38_19,0).
dsstox_rid(molecule38,22345).
dsstox_cid(molecule38,2345).
dsstox_generic_sid(molecule38,22345).
% const7fb182f121e1fe5cfb8a41126250508ced8405d438f546d016cda787 --> 38_NCTRER_v4b
dsstox_fileid(molecule38,const7fb182f121e1fe5cfb8a41126250508ced8405d438f546d016cda787).
structure_formula(molecule38,c14h9cl5).
structure_molecularweight(molecule38,354.4863).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule38,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule38,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule38,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const27dc54498f4c17081072fc3b7d8e30945c9605f1fe400f16c24b3335 --> o,p'-DDT
testsubstance_chemicalname(molecule38,const27dc54498f4c17081072fc3b7d8e30945c9605f1fe400f16c24b3335).
% const1b8224e62ddfff542b408ec78a1eaf4819e5d3b88b16e8f75761849e --> 789-02-6
testsubstance_casrn(molecule38,const1b8224e62ddfff542b408ec78a1eaf4819e5d3b88b16e8f75761849e).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule38,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const7490d73b7a0954e150fbfb8f44c2d0650adf38bd0a898620624417a0 --> 1-chloro-2-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
structure_chemicalname_iupac(molecule38,const7490d73b7a0954e150fbfb8f44c2d0650adf38bd0a898620624417a0).
% const26623450879805e0d68674f1c4660ca8a12fa73af2bc14e7e5d43dc6 --> C1C=CC=C(C=1C(C(Cl)(Cl)Cl)C2=CC=C(C=C2)Cl)Cl
structure_smiles(molecule38,const26623450879805e0d68674f1c4660ca8a12fa73af2bc14e7e5d43dc6).
% const26623450879805e0d68674f1c4660ca8a12fa73af2bc14e7e5d43dc6 --> C1C=CC=C(C=1C(C(Cl)(Cl)Cl)C2=CC=C(C=C2)Cl)Cl
structure_parent_smiles(molecule38,const26623450879805e0d68674f1c4660ca8a12fa73af2bc14e7e5d43dc6).
% const3a81761d5bbdfe092424739e6e110bc1f0585c0a6a47decb96644d91 --> InChI=1/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H
structure_inchi(molecule38,const3a81761d5bbdfe092424739e6e110bc1f0585c0a6a47decb96644d91).
% constc83c850f6e2aa1d2d26b1c618bd7dfd1d86ca332ffeaa56a101c16e1 --> CVUGPAFCQJIYDT-UHFFFAOYAJ
structure_inchikey(molecule38,constc83c850f6e2aa1d2d26b1c618bd7dfd1d86ca332ffeaa56a101c16e1).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule38,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule38,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule38,rat).
% const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf --> Diphenylmethanes DDTs
chemclass_erb(molecule38,const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf).
er_rba(molecule38,0.00141).
log_er_rba(molecule38,-2.85).
mean_er_rba_chemclass(molecule38,0.0087).
f1_ring(molecule38,1).
f2_aromaticring(molecule38,1).
f3_phenolicring(molecule38,0).
f4_heteroatom(molecule38,0).
f5_phenol3nphenyl(molecule38,0).
f6_otherkeyfeatures(molecule38,1).
logp(molecule38,6.79).
number_of_atoms(molecule39,12).
number_of_bonds(molecule39,12).
number_of_atom_lists(molecule39,0).
has_binding_with(atom_39_1,atom_39_2).
first_bound_atom(bond794,atom_39_1).
second_bound_atom(bond794,atom_39_2).
single_bond(bond794).
non_stereo_bond(bond794).
either_ring_or_chain_topology(bond794).
unmarked(bond794).
has_binding_with(atom_39_2,atom_39_3).
first_bound_atom(bond795,atom_39_2).
second_bound_atom(bond795,atom_39_3).
double_bond(bond795).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond795).
either_ring_or_chain_topology(bond795).
unmarked(bond795).
has_binding_with(atom_39_2,atom_39_7).
first_bound_atom(bond796,atom_39_2).
second_bound_atom(bond796,atom_39_7).
single_bond(bond796).
non_stereo_bond(bond796).
either_ring_or_chain_topology(bond796).
unmarked(bond796).
has_binding_with(atom_39_3,atom_39_4).
first_bound_atom(bond797,atom_39_3).
second_bound_atom(bond797,atom_39_4).
single_bond(bond797).
non_stereo_bond(bond797).
either_ring_or_chain_topology(bond797).
unmarked(bond797).
has_binding_with(atom_39_3,atom_39_12).
first_bound_atom(bond798,atom_39_3).
second_bound_atom(bond798,atom_39_12).
single_bond(bond798).
non_stereo_bond(bond798).
either_ring_or_chain_topology(bond798).
unmarked(bond798).
has_binding_with(atom_39_4,atom_39_5).
first_bound_atom(bond799,atom_39_4).
second_bound_atom(bond799,atom_39_5).
double_bond(bond799).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond799).
either_ring_or_chain_topology(bond799).
unmarked(bond799).
has_binding_with(atom_39_4,atom_39_11).
first_bound_atom(bond800,atom_39_4).
second_bound_atom(bond800,atom_39_11).
single_bond(bond800).
non_stereo_bond(bond800).
either_ring_or_chain_topology(bond800).
unmarked(bond800).
has_binding_with(atom_39_5,atom_39_6).
first_bound_atom(bond801,atom_39_5).
second_bound_atom(bond801,atom_39_6).
single_bond(bond801).
non_stereo_bond(bond801).
either_ring_or_chain_topology(bond801).
unmarked(bond801).
has_binding_with(atom_39_5,atom_39_10).
first_bound_atom(bond802,atom_39_5).
second_bound_atom(bond802,atom_39_10).
single_bond(bond802).
non_stereo_bond(bond802).
either_ring_or_chain_topology(bond802).
unmarked(bond802).
has_binding_with(atom_39_6,atom_39_7).
first_bound_atom(bond803,atom_39_6).
second_bound_atom(bond803,atom_39_7).
double_bond(bond803).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond803).
either_ring_or_chain_topology(bond803).
unmarked(bond803).
has_binding_with(atom_39_6,atom_39_9).
first_bound_atom(bond804,atom_39_6).
second_bound_atom(bond804,atom_39_9).
single_bond(bond804).
non_stereo_bond(bond804).
either_ring_or_chain_topology(bond804).
unmarked(bond804).
has_binding_with(atom_39_7,atom_39_8).
first_bound_atom(bond805,atom_39_7).
second_bound_atom(bond805,atom_39_8).
single_bond(bond805).
non_stereo_bond(bond805).
either_ring_or_chain_topology(bond805).
unmarked(bond805).
is_atom(atom_39_1).
atom_number(molecule39,atom_39_1,1).
atom_coordinate_x(atom_39_1,0.0000).
atom_coordinate_y(atom_39_1,-2.3036).
atom_coordinate_z(atom_39_1,0.0000).
atom_symbol(atom_39_1,cl).
mass_difference(atom_39_1,0).
charge(atom_39_1,0).
atom_atom_mapping_number(atom_39_1,0).
is_atom(atom_39_2).
atom_number(molecule39,atom_39_2,2).
atom_coordinate_x(atom_39_2,1.3300).
atom_coordinate_y(atom_39_2,-2.3036).
atom_coordinate_z(atom_39_2,0.0000).
atom_symbol(atom_39_2,c).
mass_difference(atom_39_2,0).
charge(atom_39_2,0).
atom_atom_mapping_number(atom_39_2,0).
is_atom(atom_39_3).
atom_number(molecule39,atom_39_3,3).
atom_coordinate_x(atom_39_3,1.9950).
atom_coordinate_y(atom_39_3,-1.1491).
atom_coordinate_z(atom_39_3,0.0000).
atom_symbol(atom_39_3,c).
mass_difference(atom_39_3,0).
charge(atom_39_3,0).
atom_atom_mapping_number(atom_39_3,0).
is_atom(atom_39_4).
atom_number(molecule39,atom_39_4,4).
atom_coordinate_x(atom_39_4,3.3250).
atom_coordinate_y(atom_39_4,-1.1491).
atom_coordinate_z(atom_39_4,0.0000).
atom_symbol(atom_39_4,c).
mass_difference(atom_39_4,0).
charge(atom_39_4,0).
atom_atom_mapping_number(atom_39_4,0).
is_atom(atom_39_5).
atom_number(molecule39,atom_39_5,5).
atom_coordinate_x(atom_39_5,3.9901).
atom_coordinate_y(atom_39_5,-2.3036).
atom_coordinate_z(atom_39_5,0.0000).
atom_symbol(atom_39_5,c).
mass_difference(atom_39_5,0).
charge(atom_39_5,0).
atom_atom_mapping_number(atom_39_5,0).
is_atom(atom_39_6).
atom_number(molecule39,atom_39_6,6).
atom_coordinate_x(atom_39_6,3.3250).
atom_coordinate_y(atom_39_6,-3.4581).
atom_coordinate_z(atom_39_6,0.0000).
atom_symbol(atom_39_6,c).
mass_difference(atom_39_6,0).
charge(atom_39_6,0).
atom_atom_mapping_number(atom_39_6,0).
is_atom(atom_39_7).
atom_number(molecule39,atom_39_7,7).
atom_coordinate_x(atom_39_7,1.9950).
atom_coordinate_y(atom_39_7,-3.4581).
atom_coordinate_z(atom_39_7,0.0000).
atom_symbol(atom_39_7,c).
mass_difference(atom_39_7,0).
charge(atom_39_7,0).
atom_atom_mapping_number(atom_39_7,0).
is_atom(atom_39_8).
atom_number(molecule39,atom_39_8,8).
atom_coordinate_x(atom_39_8,1.3300).
atom_coordinate_y(atom_39_8,-4.6072).
atom_coordinate_z(atom_39_8,0.0000).
atom_symbol(atom_39_8,cl).
mass_difference(atom_39_8,0).
charge(atom_39_8,0).
atom_atom_mapping_number(atom_39_8,0).
is_atom(atom_39_9).
atom_number(molecule39,atom_39_9,9).
atom_coordinate_x(atom_39_9,3.9901).
atom_coordinate_y(atom_39_9,-4.6072).
atom_coordinate_z(atom_39_9,0.0000).
atom_symbol(atom_39_9,cl).
mass_difference(atom_39_9,0).
charge(atom_39_9,0).
atom_atom_mapping_number(atom_39_9,0).
is_atom(atom_39_10).
atom_number(molecule39,atom_39_10,10).
atom_coordinate_x(atom_39_10,5.3201).
atom_coordinate_y(atom_39_10,-2.3036).
atom_coordinate_z(atom_39_10,0.0000).
atom_symbol(atom_39_10,cl).
mass_difference(atom_39_10,0).
charge(atom_39_10,0).
atom_atom_mapping_number(atom_39_10,0).
is_atom(atom_39_11).
atom_number(molecule39,atom_39_11,11).
atom_coordinate_x(atom_39_11,3.9901).
atom_coordinate_y(atom_39_11,0.0000).
atom_coordinate_z(atom_39_11,0.0000).
atom_symbol(atom_39_11,cl).
mass_difference(atom_39_11,0).
charge(atom_39_11,0).
atom_atom_mapping_number(atom_39_11,0).
is_atom(atom_39_12).
atom_number(molecule39,atom_39_12,12).
atom_coordinate_x(atom_39_12,1.3300).
atom_coordinate_y(atom_39_12,0.0000).
atom_coordinate_z(atom_39_12,0.0000).
atom_symbol(atom_39_12,cl).
mass_difference(atom_39_12,0).
charge(atom_39_12,0).
atom_atom_mapping_number(atom_39_12,0).
dsstox_rid(molecule39,22346).
dsstox_cid(molecule39,682).
dsstox_generic_sid(molecule39,20682).
% constb1d8c7b0105f68e983b15352d7f35bbf38a0cd731d895cad76ae92b3 --> 39_NCTRER_v4b
dsstox_fileid(molecule39,constb1d8c7b0105f68e983b15352d7f35bbf38a0cd731d895cad76ae92b3).
structure_formula(molecule39,c6cl6).
structure_molecularweight(molecule39,284.7822).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule39,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule39,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule39,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule39,hexachlorobenzene).
% const83e407814a218a015daf9bba3b3eae56cf4077044ec2408bea78a876 --> 118-74-1
testsubstance_casrn(molecule39,const83e407814a218a015daf9bba3b3eae56cf4077044ec2408bea78a876).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule39,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
structure_chemicalname_iupac(molecule39,hexachlorobenzene).
% const7d7c8b84e1ef4927338befd5fde8e54d8af5950b8873fa18bbb318b0 --> ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
structure_smiles(molecule39,const7d7c8b84e1ef4927338befd5fde8e54d8af5950b8873fa18bbb318b0).
% const7d7c8b84e1ef4927338befd5fde8e54d8af5950b8873fa18bbb318b0 --> ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
structure_parent_smiles(molecule39,const7d7c8b84e1ef4927338befd5fde8e54d8af5950b8873fa18bbb318b0).
% const4e51f8b4a91a609f9c5e075efb0983a6a87e62604495fd7a495c0404 --> InChI=1/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
structure_inchi(molecule39,const4e51f8b4a91a609f9c5e075efb0983a6a87e62604495fd7a495c0404).
% constfe13378c810c5e2067135dc9e3dfe7510e80944e15820de2c9f03ca0 --> CKAPSXZOOQJIBF-UHFFFAOYAV
structure_inchikey(molecule39,constfe13378c810c5e2067135dc9e3dfe7510e80944e15820de2c9f03ca0).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule39,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule39,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule39,rat).
chemclass_erb(molecule39,misc).
er_rba(molecule39,0).
log_er_rba(molecule39,-10000).
f1_ring(molecule39,1).
f2_aromaticring(molecule39,1).
f3_phenolicring(molecule39,1).
f4_heteroatom(molecule39,0).
f5_phenol3nphenyl(molecule39,0).
f6_otherkeyfeatures(molecule39,0).
logp(molecule39,5.86).
number_of_atoms(molecule40,18).
number_of_bonds(molecule40,19).
number_of_atom_lists(molecule40,0).
has_binding_with(atom_40_1,atom_40_2).
first_bound_atom(bond806,atom_40_1).
second_bound_atom(bond806,atom_40_2).
single_bond(bond806).
non_stereo_bond(bond806).
either_ring_or_chain_topology(bond806).
unmarked(bond806).
has_binding_with(atom_40_2,atom_40_3).
first_bound_atom(bond807,atom_40_2).
second_bound_atom(bond807,atom_40_3).
single_bond(bond807).
non_stereo_bond(bond807).
either_ring_or_chain_topology(bond807).
unmarked(bond807).
has_binding_with(atom_40_2,atom_40_18).
first_bound_atom(bond808,atom_40_2).
second_bound_atom(bond808,atom_40_18).
single_bond(bond808).
non_stereo_bond(bond808).
either_ring_or_chain_topology(bond808).
unmarked(bond808).
has_binding_with(atom_40_3,atom_40_4).
first_bound_atom(bond809,atom_40_3).
second_bound_atom(bond809,atom_40_4).
single_bond(bond809).
non_stereo_bond(bond809).
either_ring_or_chain_topology(bond809).
unmarked(bond809).
has_binding_with(atom_40_3,atom_40_11).
first_bound_atom(bond810,atom_40_3).
second_bound_atom(bond810,atom_40_11).
single_bond(bond810).
non_stereo_bond(bond810).
either_ring_or_chain_topology(bond810).
unmarked(bond810).
has_binding_with(atom_40_4,atom_40_5).
first_bound_atom(bond811,atom_40_4).
second_bound_atom(bond811,atom_40_5).
double_bond(bond811).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond811).
either_ring_or_chain_topology(bond811).
unmarked(bond811).
has_binding_with(atom_40_4,atom_40_9).
first_bound_atom(bond812,atom_40_4).
second_bound_atom(bond812,atom_40_9).
single_bond(bond812).
non_stereo_bond(bond812).
either_ring_or_chain_topology(bond812).
unmarked(bond812).
has_binding_with(atom_40_5,atom_40_6).
first_bound_atom(bond813,atom_40_5).
second_bound_atom(bond813,atom_40_6).
single_bond(bond813).
non_stereo_bond(bond813).
either_ring_or_chain_topology(bond813).
unmarked(bond813).
has_binding_with(atom_40_6,atom_40_7).
first_bound_atom(bond814,atom_40_6).
second_bound_atom(bond814,atom_40_7).
double_bond(bond814).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond814).
either_ring_or_chain_topology(bond814).
unmarked(bond814).
has_binding_with(atom_40_7,atom_40_8).
first_bound_atom(bond815,atom_40_7).
second_bound_atom(bond815,atom_40_8).
single_bond(bond815).
non_stereo_bond(bond815).
either_ring_or_chain_topology(bond815).
unmarked(bond815).
has_binding_with(atom_40_7,atom_40_10).
first_bound_atom(bond816,atom_40_7).
second_bound_atom(bond816,atom_40_10).
single_bond(bond816).
non_stereo_bond(bond816).
either_ring_or_chain_topology(bond816).
unmarked(bond816).
has_binding_with(atom_40_8,atom_40_9).
first_bound_atom(bond817,atom_40_8).
second_bound_atom(bond817,atom_40_9).
double_bond(bond817).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond817).
either_ring_or_chain_topology(bond817).
unmarked(bond817).
has_binding_with(atom_40_11,atom_40_12).
first_bound_atom(bond818,atom_40_11).
second_bound_atom(bond818,atom_40_12).
double_bond(bond818).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond818).
either_ring_or_chain_topology(bond818).
unmarked(bond818).
has_binding_with(atom_40_11,atom_40_16).
first_bound_atom(bond819,atom_40_11).
second_bound_atom(bond819,atom_40_16).
single_bond(bond819).
non_stereo_bond(bond819).
either_ring_or_chain_topology(bond819).
unmarked(bond819).
has_binding_with(atom_40_12,atom_40_13).
first_bound_atom(bond820,atom_40_12).
second_bound_atom(bond820,atom_40_13).
single_bond(bond820).
non_stereo_bond(bond820).
either_ring_or_chain_topology(bond820).
unmarked(bond820).
has_binding_with(atom_40_13,atom_40_14).
first_bound_atom(bond821,atom_40_13).
second_bound_atom(bond821,atom_40_14).
double_bond(bond821).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond821).
either_ring_or_chain_topology(bond821).
unmarked(bond821).
has_binding_with(atom_40_14,atom_40_15).
first_bound_atom(bond822,atom_40_14).
second_bound_atom(bond822,atom_40_15).
single_bond(bond822).
non_stereo_bond(bond822).
either_ring_or_chain_topology(bond822).
unmarked(bond822).
has_binding_with(atom_40_14,atom_40_17).
first_bound_atom(bond823,atom_40_14).
second_bound_atom(bond823,atom_40_17).
single_bond(bond823).
non_stereo_bond(bond823).
either_ring_or_chain_topology(bond823).
unmarked(bond823).
has_binding_with(atom_40_15,atom_40_16).
first_bound_atom(bond824,atom_40_15).
second_bound_atom(bond824,atom_40_16).
double_bond(bond824).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond824).
either_ring_or_chain_topology(bond824).
unmarked(bond824).
is_atom(atom_40_1).
atom_number(molecule40,atom_40_1,1).
atom_coordinate_x(atom_40_1,3.4540).
atom_coordinate_y(atom_40_1,0.0000).
atom_coordinate_z(atom_40_1,0.0000).
atom_symbol(atom_40_1,cl).
mass_difference(atom_40_1,0).
charge(atom_40_1,0).
atom_atom_mapping_number(atom_40_1,0).
is_atom(atom_40_2).
atom_number(molecule40,atom_40_2,2).
atom_coordinate_x(atom_40_2,4.6054).
atom_coordinate_y(atom_40_2,-0.6632).
atom_coordinate_z(atom_40_2,0.0000).
atom_symbol(atom_40_2,c).
mass_difference(atom_40_2,0).
charge(atom_40_2,0).
atom_atom_mapping_number(atom_40_2,0).
is_atom(atom_40_3).
atom_number(molecule40,atom_40_3,3).
atom_coordinate_x(atom_40_3,4.6054).
atom_coordinate_y(atom_40_3,-1.9895).
atom_coordinate_z(atom_40_3,0.0000).
atom_symbol(atom_40_3,c).
mass_difference(atom_40_3,0).
charge(atom_40_3,0).
atom_atom_mapping_number(atom_40_3,0).
is_atom(atom_40_4).
atom_number(molecule40,atom_40_4,4).
atom_coordinate_x(atom_40_4,5.7567).
atom_coordinate_y(atom_40_4,-2.6527).
atom_coordinate_z(atom_40_4,0.0000).
atom_symbol(atom_40_4,c).
mass_difference(atom_40_4,0).
charge(atom_40_4,0).
atom_atom_mapping_number(atom_40_4,0).
is_atom(atom_40_5).
atom_number(molecule40,atom_40_5,5).
atom_coordinate_x(atom_40_5,6.9080).
atom_coordinate_y(atom_40_5,-1.9895).
atom_coordinate_z(atom_40_5,0.0000).
atom_symbol(atom_40_5,c).
mass_difference(atom_40_5,0).
charge(atom_40_5,0).
atom_atom_mapping_number(atom_40_5,0).
is_atom(atom_40_6).
atom_number(molecule40,atom_40_6,6).
atom_coordinate_x(atom_40_6,8.0594).
atom_coordinate_y(atom_40_6,-2.6527).
atom_coordinate_z(atom_40_6,0.0000).
atom_symbol(atom_40_6,c).
mass_difference(atom_40_6,0).
charge(atom_40_6,0).
atom_atom_mapping_number(atom_40_6,0).
is_atom(atom_40_7).
atom_number(molecule40,atom_40_7,7).
atom_coordinate_x(atom_40_7,8.0594).
atom_coordinate_y(atom_40_7,-3.9882).
atom_coordinate_z(atom_40_7,0.0000).
atom_symbol(atom_40_7,c).
mass_difference(atom_40_7,0).
charge(atom_40_7,0).
atom_atom_mapping_number(atom_40_7,0).
is_atom(atom_40_8).
atom_number(molecule40,atom_40_8,8).
atom_coordinate_x(atom_40_8,6.9080).
atom_coordinate_y(atom_40_8,-4.6514).
atom_coordinate_z(atom_40_8,0.0000).
atom_symbol(atom_40_8,c).
mass_difference(atom_40_8,0).
charge(atom_40_8,0).
atom_atom_mapping_number(atom_40_8,0).
is_atom(atom_40_9).
atom_number(molecule40,atom_40_9,9).
atom_coordinate_x(atom_40_9,5.7567).
atom_coordinate_y(atom_40_9,-3.9882).
atom_coordinate_z(atom_40_9,0.0000).
atom_symbol(atom_40_9,c).
mass_difference(atom_40_9,0).
charge(atom_40_9,0).
atom_atom_mapping_number(atom_40_9,0).
is_atom(atom_40_10).
atom_number(molecule40,atom_40_10,10).
atom_coordinate_x(atom_40_10,9.2107).
atom_coordinate_y(atom_40_10,-4.6514).
atom_coordinate_z(atom_40_10,0.0000).
atom_symbol(atom_40_10,cl).
mass_difference(atom_40_10,0).
charge(atom_40_10,0).
atom_atom_mapping_number(atom_40_10,0).
is_atom(atom_40_11).
atom_number(molecule40,atom_40_11,11).
atom_coordinate_x(atom_40_11,3.4540).
atom_coordinate_y(atom_40_11,-2.6527).
atom_coordinate_z(atom_40_11,0.0000).
atom_symbol(atom_40_11,c).
mass_difference(atom_40_11,0).
charge(atom_40_11,0).
atom_atom_mapping_number(atom_40_11,0).
is_atom(atom_40_12).
atom_number(molecule40,atom_40_12,12).
atom_coordinate_x(atom_40_12,3.4540).
atom_coordinate_y(atom_40_12,-3.9882).
atom_coordinate_z(atom_40_12,0.0000).
atom_symbol(atom_40_12,c).
mass_difference(atom_40_12,0).
charge(atom_40_12,0).
atom_atom_mapping_number(atom_40_12,0).
is_atom(atom_40_13).
atom_number(molecule40,atom_40_13,13).
atom_coordinate_x(atom_40_13,2.3027).
atom_coordinate_y(atom_40_13,-4.6514).
atom_coordinate_z(atom_40_13,0.0000).
atom_symbol(atom_40_13,c).
mass_difference(atom_40_13,0).
charge(atom_40_13,0).
atom_atom_mapping_number(atom_40_13,0).
is_atom(atom_40_14).
atom_number(molecule40,atom_40_14,14).
atom_coordinate_x(atom_40_14,1.1513).
atom_coordinate_y(atom_40_14,-3.9882).
atom_coordinate_z(atom_40_14,0.0000).
atom_symbol(atom_40_14,c).
mass_difference(atom_40_14,0).
charge(atom_40_14,0).
atom_atom_mapping_number(atom_40_14,0).
is_atom(atom_40_15).
atom_number(molecule40,atom_40_15,15).
atom_coordinate_x(atom_40_15,1.1513).
atom_coordinate_y(atom_40_15,-2.6527).
atom_coordinate_z(atom_40_15,0.0000).
atom_symbol(atom_40_15,c).
mass_difference(atom_40_15,0).
charge(atom_40_15,0).
atom_atom_mapping_number(atom_40_15,0).
is_atom(atom_40_16).
atom_number(molecule40,atom_40_16,16).
atom_coordinate_x(atom_40_16,2.3027).
atom_coordinate_y(atom_40_16,-1.9895).
atom_coordinate_z(atom_40_16,0.0000).
atom_symbol(atom_40_16,c).
mass_difference(atom_40_16,0).
charge(atom_40_16,0).
atom_atom_mapping_number(atom_40_16,0).
is_atom(atom_40_17).
atom_number(molecule40,atom_40_17,17).
atom_coordinate_x(atom_40_17,0.0000).
atom_coordinate_y(atom_40_17,-4.6514).
atom_coordinate_z(atom_40_17,0.0000).
atom_symbol(atom_40_17,cl).
mass_difference(atom_40_17,0).
charge(atom_40_17,0).
atom_atom_mapping_number(atom_40_17,0).
is_atom(atom_40_18).
atom_number(molecule40,atom_40_18,18).
atom_coordinate_x(atom_40_18,5.7567).
atom_coordinate_y(atom_40_18,0.0000).
atom_coordinate_z(atom_40_18,0.0000).
atom_symbol(atom_40_18,cl).
mass_difference(atom_40_18,0).
charge(atom_40_18,0).
atom_atom_mapping_number(atom_40_18,0).
dsstox_rid(molecule40,22347).
dsstox_cid(molecule40,373).
dsstox_generic_sid(molecule40,20373).
% const5ad6c8ddeed504477a835e08c22e9686bbf421220eef2214c4a49acc --> 40_NCTRER_v4b
dsstox_fileid(molecule40,const5ad6c8ddeed504477a835e08c22e9686bbf421220eef2214c4a49acc).
structure_formula(molecule40,c14h10cl4).
structure_molecularweight(molecule40,320.0412).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule40,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule40,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule40,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const4bde4ee7625c8ee81aa0f5979d4bf055769ab5a8e29c03ded4789d3b --> p,p'-DDD
testsubstance_chemicalname(molecule40,const4bde4ee7625c8ee81aa0f5979d4bf055769ab5a8e29c03ded4789d3b).
% constd21f4f6c39ec2f8aa9d2c474e887ba7f7a0529dee7a78c0ecc4f63de --> 72-54-8
testsubstance_casrn(molecule40,constd21f4f6c39ec2f8aa9d2c474e887ba7f7a0529dee7a78c0ecc4f63de).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule40,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const3fbfbd37427fad4265df7e4697f6b36baebc292b64ebe9934d5a80ce --> 1,1'-(2,2-dichloroethane-1,1-diyl)bis(4-chlorobenzene)
structure_chemicalname_iupac(molecule40,const3fbfbd37427fad4265df7e4697f6b36baebc292b64ebe9934d5a80ce).
% const9c1cba505af956a24d9299790b5e08e493a0b741112ad0ef120f2410 --> ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl
structure_smiles(molecule40,const9c1cba505af956a24d9299790b5e08e493a0b741112ad0ef120f2410).
% const9c1cba505af956a24d9299790b5e08e493a0b741112ad0ef120f2410 --> ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl
structure_parent_smiles(molecule40,const9c1cba505af956a24d9299790b5e08e493a0b741112ad0ef120f2410).
% const541b0d1963219059c92d0baacc82102b097dce129829c603c7609373 --> InChI=1/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H
structure_inchi(molecule40,const541b0d1963219059c92d0baacc82102b097dce129829c603c7609373).
% const8e4208902f71e3d381a56edd12bad9ee54df5c1006ac92cb7d7d9215 --> AHJKRLASYNVKDZ-UHFFFAOYAJ
structure_inchikey(molecule40,const8e4208902f71e3d381a56edd12bad9ee54df5c1006ac92cb7d7d9215).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule40,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule40,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule40,rat).
% const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf --> Diphenylmethanes DDTs
chemclass_erb(molecule40,const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf).
er_rba(molecule40,0).
log_er_rba(molecule40,-10000).
mean_er_rba_chemclass(molecule40,0.0087).
f1_ring(molecule40,1).
f2_aromaticring(molecule40,1).
f3_phenolicring(molecule40,0).
f4_heteroatom(molecule40,0).
f5_phenol3nphenyl(molecule40,0).
f6_otherkeyfeatures(molecule40,0).
logp(molecule40,5.87).
number_of_atoms(molecule41,18).
number_of_bonds(molecule41,19).
number_of_atom_lists(molecule41,0).
has_binding_with(atom_41_1,atom_41_2).
first_bound_atom(bond825,atom_41_1).
second_bound_atom(bond825,atom_41_2).
single_bond(bond825).
non_stereo_bond(bond825).
either_ring_or_chain_topology(bond825).
unmarked(bond825).
has_binding_with(atom_41_2,atom_41_3).
first_bound_atom(bond826,atom_41_2).
second_bound_atom(bond826,atom_41_3).
double_bond(bond826).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond826).
either_ring_or_chain_topology(bond826).
unmarked(bond826).
has_binding_with(atom_41_2,atom_41_18).
first_bound_atom(bond827,atom_41_2).
second_bound_atom(bond827,atom_41_18).
single_bond(bond827).
non_stereo_bond(bond827).
either_ring_or_chain_topology(bond827).
unmarked(bond827).
has_binding_with(atom_41_3,atom_41_4).
first_bound_atom(bond828,atom_41_3).
second_bound_atom(bond828,atom_41_4).
single_bond(bond828).
non_stereo_bond(bond828).
either_ring_or_chain_topology(bond828).
unmarked(bond828).
has_binding_with(atom_41_3,atom_41_11).
first_bound_atom(bond829,atom_41_3).
second_bound_atom(bond829,atom_41_11).
single_bond(bond829).
non_stereo_bond(bond829).
either_ring_or_chain_topology(bond829).
unmarked(bond829).
has_binding_with(atom_41_4,atom_41_5).
first_bound_atom(bond830,atom_41_4).
second_bound_atom(bond830,atom_41_5).
double_bond(bond830).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond830).
either_ring_or_chain_topology(bond830).
unmarked(bond830).
has_binding_with(atom_41_4,atom_41_9).
first_bound_atom(bond831,atom_41_4).
second_bound_atom(bond831,atom_41_9).
single_bond(bond831).
non_stereo_bond(bond831).
either_ring_or_chain_topology(bond831).
unmarked(bond831).
has_binding_with(atom_41_5,atom_41_6).
first_bound_atom(bond832,atom_41_5).
second_bound_atom(bond832,atom_41_6).
single_bond(bond832).
non_stereo_bond(bond832).
either_ring_or_chain_topology(bond832).
unmarked(bond832).
has_binding_with(atom_41_6,atom_41_7).
first_bound_atom(bond833,atom_41_6).
second_bound_atom(bond833,atom_41_7).
double_bond(bond833).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond833).
either_ring_or_chain_topology(bond833).
unmarked(bond833).
has_binding_with(atom_41_7,atom_41_8).
first_bound_atom(bond834,atom_41_7).
second_bound_atom(bond834,atom_41_8).
single_bond(bond834).
non_stereo_bond(bond834).
either_ring_or_chain_topology(bond834).
unmarked(bond834).
has_binding_with(atom_41_7,atom_41_10).
first_bound_atom(bond835,atom_41_7).
second_bound_atom(bond835,atom_41_10).
single_bond(bond835).
non_stereo_bond(bond835).
either_ring_or_chain_topology(bond835).
unmarked(bond835).
has_binding_with(atom_41_8,atom_41_9).
first_bound_atom(bond836,atom_41_8).
second_bound_atom(bond836,atom_41_9).
double_bond(bond836).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond836).
either_ring_or_chain_topology(bond836).
unmarked(bond836).
has_binding_with(atom_41_11,atom_41_12).
first_bound_atom(bond837,atom_41_11).
second_bound_atom(bond837,atom_41_12).
double_bond(bond837).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond837).
either_ring_or_chain_topology(bond837).
unmarked(bond837).
has_binding_with(atom_41_11,atom_41_16).
first_bound_atom(bond838,atom_41_11).
second_bound_atom(bond838,atom_41_16).
single_bond(bond838).
non_stereo_bond(bond838).
either_ring_or_chain_topology(bond838).
unmarked(bond838).
has_binding_with(atom_41_12,atom_41_13).
first_bound_atom(bond839,atom_41_12).
second_bound_atom(bond839,atom_41_13).
single_bond(bond839).
non_stereo_bond(bond839).
either_ring_or_chain_topology(bond839).
unmarked(bond839).
has_binding_with(atom_41_13,atom_41_14).
first_bound_atom(bond840,atom_41_13).
second_bound_atom(bond840,atom_41_14).
double_bond(bond840).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond840).
either_ring_or_chain_topology(bond840).
unmarked(bond840).
has_binding_with(atom_41_14,atom_41_15).
first_bound_atom(bond841,atom_41_14).
second_bound_atom(bond841,atom_41_15).
single_bond(bond841).
non_stereo_bond(bond841).
either_ring_or_chain_topology(bond841).
unmarked(bond841).
has_binding_with(atom_41_14,atom_41_17).
first_bound_atom(bond842,atom_41_14).
second_bound_atom(bond842,atom_41_17).
single_bond(bond842).
non_stereo_bond(bond842).
either_ring_or_chain_topology(bond842).
unmarked(bond842).
has_binding_with(atom_41_15,atom_41_16).
first_bound_atom(bond843,atom_41_15).
second_bound_atom(bond843,atom_41_16).
double_bond(bond843).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond843).
either_ring_or_chain_topology(bond843).
unmarked(bond843).
is_atom(atom_41_1).
atom_number(molecule41,atom_41_1,1).
atom_coordinate_x(atom_41_1,3.4540).
atom_coordinate_y(atom_41_1,0.0000).
atom_coordinate_z(atom_41_1,0.0000).
atom_symbol(atom_41_1,cl).
mass_difference(atom_41_1,0).
charge(atom_41_1,0).
atom_atom_mapping_number(atom_41_1,0).
is_atom(atom_41_2).
atom_number(molecule41,atom_41_2,2).
atom_coordinate_x(atom_41_2,4.6054).
atom_coordinate_y(atom_41_2,-0.6632).
atom_coordinate_z(atom_41_2,0.0000).
atom_symbol(atom_41_2,c).
mass_difference(atom_41_2,0).
charge(atom_41_2,0).
atom_atom_mapping_number(atom_41_2,0).
is_atom(atom_41_3).
atom_number(molecule41,atom_41_3,3).
atom_coordinate_x(atom_41_3,4.6054).
atom_coordinate_y(atom_41_3,-1.9895).
atom_coordinate_z(atom_41_3,0.0000).
atom_symbol(atom_41_3,c).
mass_difference(atom_41_3,0).
charge(atom_41_3,0).
atom_atom_mapping_number(atom_41_3,0).
is_atom(atom_41_4).
atom_number(molecule41,atom_41_4,4).
atom_coordinate_x(atom_41_4,5.7567).
atom_coordinate_y(atom_41_4,-2.6527).
atom_coordinate_z(atom_41_4,0.0000).
atom_symbol(atom_41_4,c).
mass_difference(atom_41_4,0).
charge(atom_41_4,0).
atom_atom_mapping_number(atom_41_4,0).
is_atom(atom_41_5).
atom_number(molecule41,atom_41_5,5).
atom_coordinate_x(atom_41_5,6.9080).
atom_coordinate_y(atom_41_5,-1.9895).
atom_coordinate_z(atom_41_5,0.0000).
atom_symbol(atom_41_5,c).
mass_difference(atom_41_5,0).
charge(atom_41_5,0).
atom_atom_mapping_number(atom_41_5,0).
is_atom(atom_41_6).
atom_number(molecule41,atom_41_6,6).
atom_coordinate_x(atom_41_6,8.0594).
atom_coordinate_y(atom_41_6,-2.6527).
atom_coordinate_z(atom_41_6,0.0000).
atom_symbol(atom_41_6,c).
mass_difference(atom_41_6,0).
charge(atom_41_6,0).
atom_atom_mapping_number(atom_41_6,0).
is_atom(atom_41_7).
atom_number(molecule41,atom_41_7,7).
atom_coordinate_x(atom_41_7,8.0594).
atom_coordinate_y(atom_41_7,-3.9882).
atom_coordinate_z(atom_41_7,0.0000).
atom_symbol(atom_41_7,c).
mass_difference(atom_41_7,0).
charge(atom_41_7,0).
atom_atom_mapping_number(atom_41_7,0).
is_atom(atom_41_8).
atom_number(molecule41,atom_41_8,8).
atom_coordinate_x(atom_41_8,6.9080).
atom_coordinate_y(atom_41_8,-4.6514).
atom_coordinate_z(atom_41_8,0.0000).
atom_symbol(atom_41_8,c).
mass_difference(atom_41_8,0).
charge(atom_41_8,0).
atom_atom_mapping_number(atom_41_8,0).
is_atom(atom_41_9).
atom_number(molecule41,atom_41_9,9).
atom_coordinate_x(atom_41_9,5.7567).
atom_coordinate_y(atom_41_9,-3.9882).
atom_coordinate_z(atom_41_9,0.0000).
atom_symbol(atom_41_9,c).
mass_difference(atom_41_9,0).
charge(atom_41_9,0).
atom_atom_mapping_number(atom_41_9,0).
is_atom(atom_41_10).
atom_number(molecule41,atom_41_10,10).
atom_coordinate_x(atom_41_10,9.2107).
atom_coordinate_y(atom_41_10,-4.6514).
atom_coordinate_z(atom_41_10,0.0000).
atom_symbol(atom_41_10,cl).
mass_difference(atom_41_10,0).
charge(atom_41_10,0).
atom_atom_mapping_number(atom_41_10,0).
is_atom(atom_41_11).
atom_number(molecule41,atom_41_11,11).
atom_coordinate_x(atom_41_11,3.4540).
atom_coordinate_y(atom_41_11,-2.6527).
atom_coordinate_z(atom_41_11,0.0000).
atom_symbol(atom_41_11,c).
mass_difference(atom_41_11,0).
charge(atom_41_11,0).
atom_atom_mapping_number(atom_41_11,0).
is_atom(atom_41_12).
atom_number(molecule41,atom_41_12,12).
atom_coordinate_x(atom_41_12,3.4540).
atom_coordinate_y(atom_41_12,-3.9882).
atom_coordinate_z(atom_41_12,0.0000).
atom_symbol(atom_41_12,c).
mass_difference(atom_41_12,0).
charge(atom_41_12,0).
atom_atom_mapping_number(atom_41_12,0).
is_atom(atom_41_13).
atom_number(molecule41,atom_41_13,13).
atom_coordinate_x(atom_41_13,2.3027).
atom_coordinate_y(atom_41_13,-4.6514).
atom_coordinate_z(atom_41_13,0.0000).
atom_symbol(atom_41_13,c).
mass_difference(atom_41_13,0).
charge(atom_41_13,0).
atom_atom_mapping_number(atom_41_13,0).
is_atom(atom_41_14).
atom_number(molecule41,atom_41_14,14).
atom_coordinate_x(atom_41_14,1.1513).
atom_coordinate_y(atom_41_14,-3.9882).
atom_coordinate_z(atom_41_14,0.0000).
atom_symbol(atom_41_14,c).
mass_difference(atom_41_14,0).
charge(atom_41_14,0).
atom_atom_mapping_number(atom_41_14,0).
is_atom(atom_41_15).
atom_number(molecule41,atom_41_15,15).
atom_coordinate_x(atom_41_15,1.1513).
atom_coordinate_y(atom_41_15,-2.6527).
atom_coordinate_z(atom_41_15,0.0000).
atom_symbol(atom_41_15,c).
mass_difference(atom_41_15,0).
charge(atom_41_15,0).
atom_atom_mapping_number(atom_41_15,0).
is_atom(atom_41_16).
atom_number(molecule41,atom_41_16,16).
atom_coordinate_x(atom_41_16,2.3027).
atom_coordinate_y(atom_41_16,-1.9895).
atom_coordinate_z(atom_41_16,0.0000).
atom_symbol(atom_41_16,c).
mass_difference(atom_41_16,0).
charge(atom_41_16,0).
atom_atom_mapping_number(atom_41_16,0).
is_atom(atom_41_17).
atom_number(molecule41,atom_41_17,17).
atom_coordinate_x(atom_41_17,0.0000).
atom_coordinate_y(atom_41_17,-4.6514).
atom_coordinate_z(atom_41_17,0.0000).
atom_symbol(atom_41_17,cl).
mass_difference(atom_41_17,0).
charge(atom_41_17,0).
atom_atom_mapping_number(atom_41_17,0).
is_atom(atom_41_18).
atom_number(molecule41,atom_41_18,18).
atom_coordinate_x(atom_41_18,5.7567).
atom_coordinate_y(atom_41_18,0.0000).
atom_coordinate_z(atom_41_18,0.0000).
atom_symbol(atom_41_18,cl).
mass_difference(atom_41_18,0).
charge(atom_41_18,0).
atom_atom_mapping_number(atom_41_18,0).
dsstox_rid(molecule41,22348).
dsstox_cid(molecule41,374).
dsstox_generic_sid(molecule41,20374).
% constcb2fb88f6411142622dd916edba39d65eba050edd375950c90e8021d --> 41_NCTRER_v4b
dsstox_fileid(molecule41,constcb2fb88f6411142622dd916edba39d65eba050edd375950c90e8021d).
structure_formula(molecule41,c14h8cl4).
structure_molecularweight(molecule41,318.0253).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule41,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule41,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule41,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const1348022d9697a69ad94257e4d268c42f7a8ef8ef391ff5f8a49e8ba6 --> p,p'-DDE
testsubstance_chemicalname(molecule41,const1348022d9697a69ad94257e4d268c42f7a8ef8ef391ff5f8a49e8ba6).
% const1398228d36aa8cb737102654f5c5728c6464a84e2d57f73f113031b7 --> 72-55-9
testsubstance_casrn(molecule41,const1398228d36aa8cb737102654f5c5728c6464a84e2d57f73f113031b7).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule41,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const0f9170f52091eb50cbbef7615930036f86bb5d02d7f540195034a01c --> 1,1'-(2,2-dichloroethene-1,1-diyl)bis(4-chlorobenzene)
structure_chemicalname_iupac(molecule41,const0f9170f52091eb50cbbef7615930036f86bb5d02d7f540195034a01c).
% const3f84d18f2bdc4c26e356666656caff90aa42e7662552d167755e1f2d --> ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl
structure_smiles(molecule41,const3f84d18f2bdc4c26e356666656caff90aa42e7662552d167755e1f2d).
% const3f84d18f2bdc4c26e356666656caff90aa42e7662552d167755e1f2d --> ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl
structure_parent_smiles(molecule41,const3f84d18f2bdc4c26e356666656caff90aa42e7662552d167755e1f2d).
% const7a9e8265a7fc2d76317c3ad7f9846d40ca8205704187f2c52ff4f8af --> InChI=1/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
structure_inchi(molecule41,const7a9e8265a7fc2d76317c3ad7f9846d40ca8205704187f2c52ff4f8af).
% const608bda985a457c2fdd6883325c18fd1ba73b278496d55abcbe77cae1 --> UCNVFOCBFJOQAL-UHFFFAOYAE
structure_inchikey(molecule41,const608bda985a457c2fdd6883325c18fd1ba73b278496d55abcbe77cae1).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule41,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule41,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule41,rat).
% const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf --> Diphenylmethanes DDTs
chemclass_erb(molecule41,const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf).
er_rba(molecule41,0).
log_er_rba(molecule41,-10000).
mean_er_rba_chemclass(molecule41,0.0087).
f1_ring(molecule41,1).
f2_aromaticring(molecule41,1).
f3_phenolicring(molecule41,0).
f4_heteroatom(molecule41,0).
f5_phenol3nphenyl(molecule41,0).
f6_otherkeyfeatures(molecule41,0).
logp(molecule41,6).
number_of_atoms(molecule42,19).
number_of_bonds(molecule42,20).
number_of_atom_lists(molecule42,0).
has_binding_with(atom_42_1,atom_42_2).
first_bound_atom(bond844,atom_42_1).
second_bound_atom(bond844,atom_42_2).
single_bond(bond844).
non_stereo_bond(bond844).
either_ring_or_chain_topology(bond844).
unmarked(bond844).
has_binding_with(atom_42_2,atom_42_3).
first_bound_atom(bond845,atom_42_2).
second_bound_atom(bond845,atom_42_3).
single_bond(bond845).
non_stereo_bond(bond845).
either_ring_or_chain_topology(bond845).
unmarked(bond845).
has_binding_with(atom_42_2,atom_42_18).
first_bound_atom(bond846,atom_42_2).
second_bound_atom(bond846,atom_42_18).
single_bond(bond846).
non_stereo_bond(bond846).
either_ring_or_chain_topology(bond846).
unmarked(bond846).
has_binding_with(atom_42_2,atom_42_19).
first_bound_atom(bond847,atom_42_2).
second_bound_atom(bond847,atom_42_19).
single_bond(bond847).
non_stereo_bond(bond847).
either_ring_or_chain_topology(bond847).
unmarked(bond847).
has_binding_with(atom_42_3,atom_42_4).
first_bound_atom(bond848,atom_42_3).
second_bound_atom(bond848,atom_42_4).
single_bond(bond848).
non_stereo_bond(bond848).
either_ring_or_chain_topology(bond848).
unmarked(bond848).
has_binding_with(atom_42_3,atom_42_11).
first_bound_atom(bond849,atom_42_3).
second_bound_atom(bond849,atom_42_11).
single_bond(bond849).
non_stereo_bond(bond849).
either_ring_or_chain_topology(bond849).
unmarked(bond849).
has_binding_with(atom_42_4,atom_42_5).
first_bound_atom(bond850,atom_42_4).
second_bound_atom(bond850,atom_42_5).
double_bond(bond850).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond850).
either_ring_or_chain_topology(bond850).
unmarked(bond850).
has_binding_with(atom_42_4,atom_42_9).
first_bound_atom(bond851,atom_42_4).
second_bound_atom(bond851,atom_42_9).
single_bond(bond851).
non_stereo_bond(bond851).
either_ring_or_chain_topology(bond851).
unmarked(bond851).
has_binding_with(atom_42_5,atom_42_6).
first_bound_atom(bond852,atom_42_5).
second_bound_atom(bond852,atom_42_6).
single_bond(bond852).
non_stereo_bond(bond852).
either_ring_or_chain_topology(bond852).
unmarked(bond852).
has_binding_with(atom_42_6,atom_42_7).
first_bound_atom(bond853,atom_42_6).
second_bound_atom(bond853,atom_42_7).
double_bond(bond853).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond853).
either_ring_or_chain_topology(bond853).
unmarked(bond853).
has_binding_with(atom_42_7,atom_42_8).
first_bound_atom(bond854,atom_42_7).
second_bound_atom(bond854,atom_42_8).
single_bond(bond854).
non_stereo_bond(bond854).
either_ring_or_chain_topology(bond854).
unmarked(bond854).
has_binding_with(atom_42_7,atom_42_10).
first_bound_atom(bond855,atom_42_7).
second_bound_atom(bond855,atom_42_10).
single_bond(bond855).
non_stereo_bond(bond855).
either_ring_or_chain_topology(bond855).
unmarked(bond855).
has_binding_with(atom_42_8,atom_42_9).
first_bound_atom(bond856,atom_42_8).
second_bound_atom(bond856,atom_42_9).
double_bond(bond856).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond856).
either_ring_or_chain_topology(bond856).
unmarked(bond856).
has_binding_with(atom_42_11,atom_42_12).
first_bound_atom(bond857,atom_42_11).
second_bound_atom(bond857,atom_42_12).
double_bond(bond857).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond857).
either_ring_or_chain_topology(bond857).
unmarked(bond857).
has_binding_with(atom_42_11,atom_42_16).
first_bound_atom(bond858,atom_42_11).
second_bound_atom(bond858,atom_42_16).
single_bond(bond858).
non_stereo_bond(bond858).
either_ring_or_chain_topology(bond858).
unmarked(bond858).
has_binding_with(atom_42_12,atom_42_13).
first_bound_atom(bond859,atom_42_12).
second_bound_atom(bond859,atom_42_13).
single_bond(bond859).
non_stereo_bond(bond859).
either_ring_or_chain_topology(bond859).
unmarked(bond859).
has_binding_with(atom_42_13,atom_42_14).
first_bound_atom(bond860,atom_42_13).
second_bound_atom(bond860,atom_42_14).
double_bond(bond860).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond860).
either_ring_or_chain_topology(bond860).
unmarked(bond860).
has_binding_with(atom_42_14,atom_42_15).
first_bound_atom(bond861,atom_42_14).
second_bound_atom(bond861,atom_42_15).
single_bond(bond861).
non_stereo_bond(bond861).
either_ring_or_chain_topology(bond861).
unmarked(bond861).
has_binding_with(atom_42_14,atom_42_17).
first_bound_atom(bond862,atom_42_14).
second_bound_atom(bond862,atom_42_17).
single_bond(bond862).
non_stereo_bond(bond862).
either_ring_or_chain_topology(bond862).
unmarked(bond862).
has_binding_with(atom_42_15,atom_42_16).
first_bound_atom(bond863,atom_42_15).
second_bound_atom(bond863,atom_42_16).
double_bond(bond863).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond863).
either_ring_or_chain_topology(bond863).
unmarked(bond863).
is_atom(atom_42_1).
atom_number(molecule42,atom_42_1,1).
atom_coordinate_x(atom_42_1,3.2800).
atom_coordinate_y(atom_42_1,-1.3268).
atom_coordinate_z(atom_42_1,0.0000).
atom_symbol(atom_42_1,cl).
mass_difference(atom_42_1,0).
charge(atom_42_1,0).
atom_atom_mapping_number(atom_42_1,0).
is_atom(atom_42_2).
atom_number(molecule42,atom_42_2,2).
atom_coordinate_x(atom_42_2,4.6068).
atom_coordinate_y(atom_42_2,-1.3268).
atom_coordinate_z(atom_42_2,0.0000).
atom_symbol(atom_42_2,c).
mass_difference(atom_42_2,0).
charge(atom_42_2,0).
atom_atom_mapping_number(atom_42_2,0).
is_atom(atom_42_3).
atom_number(molecule42,atom_42_3,3).
atom_coordinate_x(atom_42_3,4.6068).
atom_coordinate_y(atom_42_3,-2.6535).
atom_coordinate_z(atom_42_3,0.0000).
atom_symbol(atom_42_3,c).
mass_difference(atom_42_3,0).
charge(atom_42_3,0).
atom_atom_mapping_number(atom_42_3,0).
is_atom(atom_42_4).
atom_number(molecule42,atom_42_4,4).
atom_coordinate_x(atom_42_4,5.7585).
atom_coordinate_y(atom_42_4,-3.3169).
atom_coordinate_z(atom_42_4,0.0000).
atom_symbol(atom_42_4,c).
mass_difference(atom_42_4,0).
charge(atom_42_4,0).
atom_atom_mapping_number(atom_42_4,0).
is_atom(atom_42_5).
atom_number(molecule42,atom_42_5,5).
atom_coordinate_x(atom_42_5,6.9102).
atom_coordinate_y(atom_42_5,-2.6535).
atom_coordinate_z(atom_42_5,0.0000).
atom_symbol(atom_42_5,c).
mass_difference(atom_42_5,0).
charge(atom_42_5,0).
atom_atom_mapping_number(atom_42_5,0).
is_atom(atom_42_6).
atom_number(molecule42,atom_42_6,6).
atom_coordinate_x(atom_42_6,8.0619).
atom_coordinate_y(atom_42_6,-3.3169).
atom_coordinate_z(atom_42_6,0.0000).
atom_symbol(atom_42_6,c).
mass_difference(atom_42_6,0).
charge(atom_42_6,0).
atom_atom_mapping_number(atom_42_6,0).
is_atom(atom_42_7).
atom_number(molecule42,atom_42_7,7).
atom_coordinate_x(atom_42_7,8.0619).
atom_coordinate_y(atom_42_7,-4.6529).
atom_coordinate_z(atom_42_7,0.0000).
atom_symbol(atom_42_7,c).
mass_difference(atom_42_7,0).
charge(atom_42_7,0).
atom_atom_mapping_number(atom_42_7,0).
is_atom(atom_42_8).
atom_number(molecule42,atom_42_8,8).
atom_coordinate_x(atom_42_8,6.9102).
atom_coordinate_y(atom_42_8,-5.3162).
atom_coordinate_z(atom_42_8,0.0000).
atom_symbol(atom_42_8,c).
mass_difference(atom_42_8,0).
charge(atom_42_8,0).
atom_atom_mapping_number(atom_42_8,0).
is_atom(atom_42_9).
atom_number(molecule42,atom_42_9,9).
atom_coordinate_x(atom_42_9,5.7585).
atom_coordinate_y(atom_42_9,-4.6529).
atom_coordinate_z(atom_42_9,0.0000).
atom_symbol(atom_42_9,c).
mass_difference(atom_42_9,0).
charge(atom_42_9,0).
atom_atom_mapping_number(atom_42_9,0).
is_atom(atom_42_10).
atom_number(molecule42,atom_42_10,10).
atom_coordinate_x(atom_42_10,9.2136).
atom_coordinate_y(atom_42_10,-5.3162).
atom_coordinate_z(atom_42_10,0.0000).
atom_symbol(atom_42_10,cl).
mass_difference(atom_42_10,0).
charge(atom_42_10,0).
atom_atom_mapping_number(atom_42_10,0).
is_atom(atom_42_11).
atom_number(molecule42,atom_42_11,11).
atom_coordinate_x(atom_42_11,3.4551).
atom_coordinate_y(atom_42_11,-3.3169).
atom_coordinate_z(atom_42_11,0.0000).
atom_symbol(atom_42_11,c).
mass_difference(atom_42_11,0).
charge(atom_42_11,0).
atom_atom_mapping_number(atom_42_11,0).
is_atom(atom_42_12).
atom_number(molecule42,atom_42_12,12).
atom_coordinate_x(atom_42_12,3.4551).
atom_coordinate_y(atom_42_12,-4.6529).
atom_coordinate_z(atom_42_12,0.0000).
atom_symbol(atom_42_12,c).
mass_difference(atom_42_12,0).
charge(atom_42_12,0).
atom_atom_mapping_number(atom_42_12,0).
is_atom(atom_42_13).
atom_number(molecule42,atom_42_13,13).
atom_coordinate_x(atom_42_13,2.3034).
atom_coordinate_y(atom_42_13,-5.3162).
atom_coordinate_z(atom_42_13,0.0000).
atom_symbol(atom_42_13,c).
mass_difference(atom_42_13,0).
charge(atom_42_13,0).
atom_atom_mapping_number(atom_42_13,0).
is_atom(atom_42_14).
atom_number(molecule42,atom_42_14,14).
atom_coordinate_x(atom_42_14,1.1517).
atom_coordinate_y(atom_42_14,-4.6529).
atom_coordinate_z(atom_42_14,0.0000).
atom_symbol(atom_42_14,c).
mass_difference(atom_42_14,0).
charge(atom_42_14,0).
atom_atom_mapping_number(atom_42_14,0).
is_atom(atom_42_15).
atom_number(molecule42,atom_42_15,15).
atom_coordinate_x(atom_42_15,1.1517).
atom_coordinate_y(atom_42_15,-3.3169).
atom_coordinate_z(atom_42_15,0.0000).
atom_symbol(atom_42_15,c).
mass_difference(atom_42_15,0).
charge(atom_42_15,0).
atom_atom_mapping_number(atom_42_15,0).
is_atom(atom_42_16).
atom_number(molecule42,atom_42_16,16).
atom_coordinate_x(atom_42_16,2.3034).
atom_coordinate_y(atom_42_16,-2.6535).
atom_coordinate_z(atom_42_16,0.0000).
atom_symbol(atom_42_16,c).
mass_difference(atom_42_16,0).
charge(atom_42_16,0).
atom_atom_mapping_number(atom_42_16,0).
is_atom(atom_42_17).
atom_number(molecule42,atom_42_17,17).
atom_coordinate_x(atom_42_17,0.0000).
atom_coordinate_y(atom_42_17,-5.3162).
atom_coordinate_z(atom_42_17,0.0000).
atom_symbol(atom_42_17,cl).
mass_difference(atom_42_17,0).
charge(atom_42_17,0).
atom_atom_mapping_number(atom_42_17,0).
is_atom(atom_42_18).
atom_number(molecule42,atom_42_18,18).
atom_coordinate_x(atom_42_18,4.6068).
atom_coordinate_y(atom_42_18,0.0000).
atom_coordinate_z(atom_42_18,0.0000).
atom_symbol(atom_42_18,cl).
mass_difference(atom_42_18,0).
charge(atom_42_18,0).
atom_atom_mapping_number(atom_42_18,0).
is_atom(atom_42_19).
atom_number(molecule42,atom_42_19,19).
atom_coordinate_x(atom_42_19,5.9336).
atom_coordinate_y(atom_42_19,-1.3268).
atom_coordinate_z(atom_42_19,0.0000).
atom_symbol(atom_42_19,cl).
mass_difference(atom_42_19,0).
charge(atom_42_19,0).
atom_atom_mapping_number(atom_42_19,0).
dsstox_rid(molecule42,22349).
dsstox_cid(molecule42,375).
dsstox_generic_sid(molecule42,20375).
% const7f7a72c9a5d5b6c262b5c965ba7d8d4c299391a317e8a47fe1a14660 --> 42_NCTRER_v4b
dsstox_fileid(molecule42,const7f7a72c9a5d5b6c262b5c965ba7d8d4c299391a317e8a47fe1a14660).
structure_formula(molecule42,c14h9cl5).
structure_molecularweight(molecule42,354.4863).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule42,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule42,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule42,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constbfd2513da84dae6d3795e2e860ae71b5507d1c27ad8316198c9f7bd3 --> p,p'-DDT
testsubstance_chemicalname(molecule42,constbfd2513da84dae6d3795e2e860ae71b5507d1c27ad8316198c9f7bd3).
% constc7fde721f20c84bed0c03a7a5a888ca224a198e96fe04605278bc948 --> 50-29-3
testsubstance_casrn(molecule42,constc7fde721f20c84bed0c03a7a5a888ca224a198e96fe04605278bc948).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule42,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constc631eaf87b37d9a8e8d3475b34ad6bc50f730c10401b6f77b37ef162 --> 1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-chlorobenzene)
structure_chemicalname_iupac(molecule42,constc631eaf87b37d9a8e8d3475b34ad6bc50f730c10401b6f77b37ef162).
% constb8c481a0e7c59ba4e68f4755fed47adff23a0aec9e1d34a7ffac9381 --> ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl
structure_smiles(molecule42,constb8c481a0e7c59ba4e68f4755fed47adff23a0aec9e1d34a7ffac9381).
% constb8c481a0e7c59ba4e68f4755fed47adff23a0aec9e1d34a7ffac9381 --> ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl
structure_parent_smiles(molecule42,constb8c481a0e7c59ba4e68f4755fed47adff23a0aec9e1d34a7ffac9381).
% const8c6b6b55f84142de47f7137357e83823ffa7ea01644b42d5ba9b12c5 --> InChI=1/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
structure_inchi(molecule42,const8c6b6b55f84142de47f7137357e83823ffa7ea01644b42d5ba9b12c5).
% const6b8726591187963579bf343a0ff5b44fe7f21529ce3b5b9694011661 --> YVGGHNCTFXOJCH-UHFFFAOYAJ
structure_inchikey(molecule42,const6b8726591187963579bf343a0ff5b44fe7f21529ce3b5b9694011661).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule42,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule42,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule42,rat).
% const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf --> Diphenylmethanes DDTs
chemclass_erb(molecule42,const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf).
er_rba(molecule42,0).
log_er_rba(molecule42,-10000).
mean_er_rba_chemclass(molecule42,0.0087).
f1_ring(molecule42,1).
f2_aromaticring(molecule42,1).
f3_phenolicring(molecule42,0).
f4_heteroatom(molecule42,0).
f5_phenol3nphenyl(molecule42,0).
f6_otherkeyfeatures(molecule42,0).
logp(molecule42,6.79).
number_of_atoms(molecule43,17).
number_of_bonds(molecule43,18).
number_of_atom_lists(molecule43,0).
has_binding_with(atom_43_1,atom_43_2).
first_bound_atom(bond864,atom_43_1).
second_bound_atom(bond864,atom_43_2).
single_bond(bond864).
non_stereo_bond(bond864).
either_ring_or_chain_topology(bond864).
unmarked(bond864).
has_binding_with(atom_43_1,atom_43_13).
first_bound_atom(bond865,atom_43_1).
second_bound_atom(bond865,atom_43_13).
double_bond(bond865).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond865).
either_ring_or_chain_topology(bond865).
unmarked(bond865).
has_binding_with(atom_43_1,atom_43_17).
first_bound_atom(bond866,atom_43_1).
second_bound_atom(bond866,atom_43_17).
single_bond(bond866).
non_stereo_bond(bond866).
either_ring_or_chain_topology(bond866).
unmarked(bond866).
has_binding_with(atom_43_2,atom_43_3).
first_bound_atom(bond867,atom_43_2).
second_bound_atom(bond867,atom_43_3).
double_bond(bond867).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond867).
either_ring_or_chain_topology(bond867).
unmarked(bond867).
has_binding_with(atom_43_2,atom_43_16).
first_bound_atom(bond868,atom_43_2).
second_bound_atom(bond868,atom_43_16).
single_bond(bond868).
non_stereo_bond(bond868).
either_ring_or_chain_topology(bond868).
unmarked(bond868).
has_binding_with(atom_43_3,atom_43_4).
first_bound_atom(bond869,atom_43_3).
second_bound_atom(bond869,atom_43_4).
single_bond(bond869).
non_stereo_bond(bond869).
either_ring_or_chain_topology(bond869).
unmarked(bond869).
has_binding_with(atom_43_3,atom_43_11).
first_bound_atom(bond870,atom_43_3).
second_bound_atom(bond870,atom_43_11).
single_bond(bond870).
non_stereo_bond(bond870).
either_ring_or_chain_topology(bond870).
unmarked(bond870).
has_binding_with(atom_43_4,atom_43_5).
first_bound_atom(bond871,atom_43_4).
second_bound_atom(bond871,atom_43_5).
single_bond(bond871).
non_stereo_bond(bond871).
either_ring_or_chain_topology(bond871).
unmarked(bond871).
has_binding_with(atom_43_4,atom_43_9).
first_bound_atom(bond872,atom_43_4).
second_bound_atom(bond872,atom_43_9).
double_bond(bond872).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond872).
either_ring_or_chain_topology(bond872).
unmarked(bond872).
has_binding_with(atom_43_5,atom_43_6).
first_bound_atom(bond873,atom_43_5).
second_bound_atom(bond873,atom_43_6).
double_bond(bond873).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond873).
either_ring_or_chain_topology(bond873).
unmarked(bond873).
has_binding_with(atom_43_6,atom_43_7).
first_bound_atom(bond874,atom_43_6).
second_bound_atom(bond874,atom_43_7).
single_bond(bond874).
non_stereo_bond(bond874).
either_ring_or_chain_topology(bond874).
unmarked(bond874).
has_binding_with(atom_43_7,atom_43_8).
first_bound_atom(bond875,atom_43_7).
second_bound_atom(bond875,atom_43_8).
double_bond(bond875).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond875).
either_ring_or_chain_topology(bond875).
unmarked(bond875).
has_binding_with(atom_43_7,atom_43_10).
first_bound_atom(bond876,atom_43_7).
second_bound_atom(bond876,atom_43_10).
single_bond(bond876).
non_stereo_bond(bond876).
either_ring_or_chain_topology(bond876).
unmarked(bond876).
has_binding_with(atom_43_8,atom_43_9).
first_bound_atom(bond877,atom_43_8).
second_bound_atom(bond877,atom_43_9).
single_bond(bond877).
non_stereo_bond(bond877).
either_ring_or_chain_topology(bond877).
unmarked(bond877).
has_binding_with(atom_43_11,atom_43_12).
first_bound_atom(bond878,atom_43_11).
second_bound_atom(bond878,atom_43_12).
double_bond(bond878).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond878).
either_ring_or_chain_topology(bond878).
unmarked(bond878).
has_binding_with(atom_43_12,atom_43_13).
first_bound_atom(bond879,atom_43_12).
second_bound_atom(bond879,atom_43_13).
single_bond(bond879).
non_stereo_bond(bond879).
either_ring_or_chain_topology(bond879).
unmarked(bond879).
has_binding_with(atom_43_12,atom_43_15).
first_bound_atom(bond880,atom_43_12).
second_bound_atom(bond880,atom_43_15).
single_bond(bond880).
non_stereo_bond(bond880).
either_ring_or_chain_topology(bond880).
unmarked(bond880).
has_binding_with(atom_43_13,atom_43_14).
first_bound_atom(bond881,atom_43_13).
second_bound_atom(bond881,atom_43_14).
single_bond(bond881).
non_stereo_bond(bond881).
either_ring_or_chain_topology(bond881).
unmarked(bond881).
is_atom(atom_43_1).
atom_number(molecule43,atom_43_1,1).
atom_coordinate_x(atom_43_1,7.3194).
atom_coordinate_y(atom_43_1,-3.4548).
atom_coordinate_z(atom_43_1,0.0000).
atom_symbol(atom_43_1,c).
mass_difference(atom_43_1,0).
charge(atom_43_1,0).
atom_atom_mapping_number(atom_43_1,0).
is_atom(atom_43_2).
atom_number(molecule43,atom_43_2,2).
atom_coordinate_x(atom_43_2,5.9878).
atom_coordinate_y(atom_43_2,-3.4548).
atom_coordinate_z(atom_43_2,0.0000).
atom_symbol(atom_43_2,c).
mass_difference(atom_43_2,0).
charge(atom_43_2,0).
atom_atom_mapping_number(atom_43_2,0).
is_atom(atom_43_3).
atom_number(molecule43,atom_43_3,3).
atom_coordinate_x(atom_43_3,5.3173).
atom_coordinate_y(atom_43_3,-2.3094).
atom_coordinate_z(atom_43_3,0.0000).
atom_symbol(atom_43_3,c).
mass_difference(atom_43_3,0).
charge(atom_43_3,0).
atom_atom_mapping_number(atom_43_3,0).
is_atom(atom_43_4).
atom_number(molecule43,atom_43_4,4).
atom_coordinate_x(atom_43_4,3.9950).
atom_coordinate_y(atom_43_4,-2.3094).
atom_coordinate_z(atom_43_4,0.0000).
atom_symbol(atom_43_4,c).
mass_difference(atom_43_4,0).
charge(atom_43_4,0).
atom_atom_mapping_number(atom_43_4,0).
is_atom(atom_43_5).
atom_number(molecule43,atom_43_5,5).
atom_coordinate_x(atom_43_5,3.3245).
atom_coordinate_y(atom_43_5,-3.4548).
atom_coordinate_z(atom_43_5,0.0000).
atom_symbol(atom_43_5,c).
mass_difference(atom_43_5,0).
charge(atom_43_5,0).
atom_atom_mapping_number(atom_43_5,0).
is_atom(atom_43_6).
atom_number(molecule43,atom_43_6,6).
atom_coordinate_x(atom_43_6,1.9928).
atom_coordinate_y(atom_43_6,-3.4548).
atom_coordinate_z(atom_43_6,0.0000).
atom_symbol(atom_43_6,c).
mass_difference(atom_43_6,0).
charge(atom_43_6,0).
atom_atom_mapping_number(atom_43_6,0).
is_atom(atom_43_7).
atom_number(molecule43,atom_43_7,7).
atom_coordinate_x(atom_43_7,1.3317).
atom_coordinate_y(atom_43_7,-2.3094).
atom_coordinate_z(atom_43_7,0.0000).
atom_symbol(atom_43_7,c).
mass_difference(atom_43_7,0).
charge(atom_43_7,0).
atom_atom_mapping_number(atom_43_7,0).
is_atom(atom_43_8).
atom_number(molecule43,atom_43_8,8).
atom_coordinate_x(atom_43_8,1.9928).
atom_coordinate_y(atom_43_8,-1.1547).
atom_coordinate_z(atom_43_8,0.0000).
atom_symbol(atom_43_8,c).
mass_difference(atom_43_8,0).
charge(atom_43_8,0).
atom_atom_mapping_number(atom_43_8,0).
is_atom(atom_43_9).
atom_number(molecule43,atom_43_9,9).
atom_coordinate_x(atom_43_9,3.3245).
atom_coordinate_y(atom_43_9,-1.1547).
atom_coordinate_z(atom_43_9,0.0000).
atom_symbol(atom_43_9,c).
mass_difference(atom_43_9,0).
charge(atom_43_9,0).
atom_atom_mapping_number(atom_43_9,0).
is_atom(atom_43_10).
atom_number(molecule43,atom_43_10,10).
atom_coordinate_x(atom_43_10,0.0000).
atom_coordinate_y(atom_43_10,-2.3094).
atom_coordinate_z(atom_43_10,0.0000).
atom_symbol(atom_43_10,o).
mass_difference(atom_43_10,0).
charge(atom_43_10,0).
atom_atom_mapping_number(atom_43_10,0).
is_atom(atom_43_11).
atom_number(molecule43,atom_43_11,11).
atom_coordinate_x(atom_43_11,5.9878).
atom_coordinate_y(atom_43_11,-1.1547).
atom_coordinate_z(atom_43_11,0.0000).
atom_symbol(atom_43_11,c).
mass_difference(atom_43_11,0).
charge(atom_43_11,0).
atom_atom_mapping_number(atom_43_11,0).
is_atom(atom_43_12).
atom_number(molecule43,atom_43_12,12).
atom_coordinate_x(atom_43_12,7.3194).
atom_coordinate_y(atom_43_12,-1.1547).
atom_coordinate_z(atom_43_12,0.0000).
atom_symbol(atom_43_12,c).
mass_difference(atom_43_12,0).
charge(atom_43_12,0).
atom_atom_mapping_number(atom_43_12,0).
is_atom(atom_43_13).
atom_number(molecule43,atom_43_13,13).
atom_coordinate_x(atom_43_13,7.9806).
atom_coordinate_y(atom_43_13,-2.3094).
atom_coordinate_z(atom_43_13,0.0000).
atom_symbol(atom_43_13,c).
mass_difference(atom_43_13,0).
charge(atom_43_13,0).
atom_atom_mapping_number(atom_43_13,0).
is_atom(atom_43_14).
atom_number(molecule43,atom_43_14,14).
atom_coordinate_x(atom_43_14,9.3123).
atom_coordinate_y(atom_43_14,-2.3094).
atom_coordinate_z(atom_43_14,0.0000).
atom_symbol(atom_43_14,cl).
mass_difference(atom_43_14,0).
charge(atom_43_14,0).
atom_atom_mapping_number(atom_43_14,0).
is_atom(atom_43_15).
atom_number(molecule43,atom_43_15,15).
atom_coordinate_x(atom_43_15,7.9806).
atom_coordinate_y(atom_43_15,0.0000).
atom_coordinate_z(atom_43_15,0.0000).
atom_symbol(atom_43_15,cl).
mass_difference(atom_43_15,0).
charge(atom_43_15,0).
atom_atom_mapping_number(atom_43_15,0).
is_atom(atom_43_16).
atom_number(molecule43,atom_43_16,16).
atom_coordinate_x(atom_43_16,5.3173).
atom_coordinate_y(atom_43_16,-4.6096).
atom_coordinate_z(atom_43_16,0.0000).
atom_symbol(atom_43_16,cl).
mass_difference(atom_43_16,0).
charge(atom_43_16,0).
atom_atom_mapping_number(atom_43_16,0).
is_atom(atom_43_17).
atom_number(molecule43,atom_43_17,17).
atom_coordinate_x(atom_43_17,7.9806).
atom_coordinate_y(atom_43_17,-4.6096).
atom_coordinate_z(atom_43_17,0.0000).
atom_symbol(atom_43_17,cl).
mass_difference(atom_43_17,0).
charge(atom_43_17,0).
atom_atom_mapping_number(atom_43_17,0).
dsstox_rid(molecule43,22350).
dsstox_cid(molecule43,2350).
dsstox_generic_sid(molecule43,22350).
% constfea4e51aa7109b80e0bb4d8974822ab0dfe61637240a695e6eae8e1a --> 43_NCTRER_v4b
dsstox_fileid(molecule43,constfea4e51aa7109b80e0bb4d8974822ab0dfe61637240a695e6eae8e1a).
structure_formula(molecule43,c12h6cl4o).
structure_molecularweight(molecule43,307.9908).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule43,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule43,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule43,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const87cd783c01be2a0450bcfd0a18c3aa1e0b1787902e9f4d51421fa9aa --> 2,3,4,5-tetrachloro-4'-biphenylol
testsubstance_chemicalname(molecule43,const87cd783c01be2a0450bcfd0a18c3aa1e0b1787902e9f4d51421fa9aa).
% constfd2e2ca058b31ad2e75032cb9ff439d318c236323c0e7901970514ce --> 67651-34-7
testsubstance_casrn(molecule43,constfd2e2ca058b31ad2e75032cb9ff439d318c236323c0e7901970514ce).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule43,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const9202353c36dd5830ea6fb7c849f1b72ac90b68ed7a1c5d64adaa326e --> 2',3',4',5'-tetrachlorobiphenyl-4-ol
structure_chemicalname_iupac(molecule43,const9202353c36dd5830ea6fb7c849f1b72ac90b68ed7a1c5d64adaa326e).
% const3c1e891f038e449a8f617d376165b8b4932e585bf1eadd61d7cbd136 --> C1(C(=C(C2C=CC(=CC=2)O)C=C(C=1Cl)Cl)Cl)Cl
structure_smiles(molecule43,const3c1e891f038e449a8f617d376165b8b4932e585bf1eadd61d7cbd136).
% const3c1e891f038e449a8f617d376165b8b4932e585bf1eadd61d7cbd136 --> C1(C(=C(C2C=CC(=CC=2)O)C=C(C=1Cl)Cl)Cl)Cl
structure_parent_smiles(molecule43,const3c1e891f038e449a8f617d376165b8b4932e585bf1eadd61d7cbd136).
% constd513d1d11735c14939679b018203b1ac14e35ef5f5f3707fdff57013 --> InChI=1/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H
structure_inchi(molecule43,constd513d1d11735c14939679b018203b1ac14e35ef5f5f3707fdff57013).
% const2c45ab15240d4c92bc10a629cdc693f3c76c0e20b7791c0202d0c482 --> RESKVBRHSNTJNG-UHFFFAOYAG
structure_inchikey(molecule43,const2c45ab15240d4c92bc10a629cdc693f3c76c0e20b7791c0202d0c482).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule43,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule43,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule43,rat).
% const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca --> Biphenyls PCBs
chemclass_erb(molecule43,const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca).
er_rba(molecule43,0.23).
log_er_rba(molecule43,-0.64).
mean_er_rba_chemclass(molecule43,0.0028).
f1_ring(molecule43,1).
f2_aromaticring(molecule43,1).
f3_phenolicring(molecule43,1).
f4_heteroatom(molecule43,0).
f5_phenol3nphenyl(molecule43,0).
f6_otherkeyfeatures(molecule43,0).
logp(molecule43,5.85).
number_of_atoms(molecule44,15).
number_of_bonds(molecule44,16).
number_of_atom_lists(molecule44,0).
has_binding_with(atom_44_1,atom_44_2).
first_bound_atom(bond882,atom_44_1).
second_bound_atom(bond882,atom_44_2).
single_bond(bond882).
non_stereo_bond(bond882).
either_ring_or_chain_topology(bond882).
unmarked(bond882).
has_binding_with(atom_44_1,atom_44_9).
first_bound_atom(bond883,atom_44_1).
second_bound_atom(bond883,atom_44_9).
double_bond(bond883).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond883).
either_ring_or_chain_topology(bond883).
unmarked(bond883).
has_binding_with(atom_44_1,atom_44_13).
first_bound_atom(bond884,atom_44_1).
second_bound_atom(bond884,atom_44_13).
single_bond(bond884).
non_stereo_bond(bond884).
either_ring_or_chain_topology(bond884).
unmarked(bond884).
has_binding_with(atom_44_2,atom_44_3).
first_bound_atom(bond885,atom_44_2).
second_bound_atom(bond885,atom_44_3).
double_bond(bond885).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond885).
either_ring_or_chain_topology(bond885).
unmarked(bond885).
has_binding_with(atom_44_2,atom_44_7).
first_bound_atom(bond886,atom_44_2).
second_bound_atom(bond886,atom_44_7).
single_bond(bond886).
non_stereo_bond(bond886).
either_ring_or_chain_topology(bond886).
unmarked(bond886).
has_binding_with(atom_44_3,atom_44_4).
first_bound_atom(bond887,atom_44_3).
second_bound_atom(bond887,atom_44_4).
single_bond(bond887).
non_stereo_bond(bond887).
either_ring_or_chain_topology(bond887).
unmarked(bond887).
has_binding_with(atom_44_4,atom_44_5).
first_bound_atom(bond888,atom_44_4).
second_bound_atom(bond888,atom_44_5).
double_bond(bond888).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond888).
either_ring_or_chain_topology(bond888).
unmarked(bond888).
has_binding_with(atom_44_5,atom_44_6).
first_bound_atom(bond889,atom_44_5).
second_bound_atom(bond889,atom_44_6).
single_bond(bond889).
non_stereo_bond(bond889).
either_ring_or_chain_topology(bond889).
unmarked(bond889).
has_binding_with(atom_44_5,atom_44_8).
first_bound_atom(bond890,atom_44_5).
second_bound_atom(bond890,atom_44_8).
single_bond(bond890).
non_stereo_bond(bond890).
either_ring_or_chain_topology(bond890).
unmarked(bond890).
has_binding_with(atom_44_6,atom_44_7).
first_bound_atom(bond891,atom_44_6).
second_bound_atom(bond891,atom_44_7).
double_bond(bond891).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond891).
either_ring_or_chain_topology(bond891).
unmarked(bond891).
has_binding_with(atom_44_9,atom_44_10).
first_bound_atom(bond892,atom_44_9).
second_bound_atom(bond892,atom_44_10).
single_bond(bond892).
non_stereo_bond(bond892).
either_ring_or_chain_topology(bond892).
unmarked(bond892).
has_binding_with(atom_44_9,atom_44_15).
first_bound_atom(bond893,atom_44_9).
second_bound_atom(bond893,atom_44_15).
single_bond(bond893).
non_stereo_bond(bond893).
either_ring_or_chain_topology(bond893).
unmarked(bond893).
has_binding_with(atom_44_10,atom_44_11).
first_bound_atom(bond894,atom_44_10).
second_bound_atom(bond894,atom_44_11).
double_bond(bond894).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond894).
either_ring_or_chain_topology(bond894).
unmarked(bond894).
has_binding_with(atom_44_11,atom_44_12).
first_bound_atom(bond895,atom_44_11).
second_bound_atom(bond895,atom_44_12).
single_bond(bond895).
non_stereo_bond(bond895).
either_ring_or_chain_topology(bond895).
unmarked(bond895).
has_binding_with(atom_44_12,atom_44_13).
first_bound_atom(bond896,atom_44_12).
second_bound_atom(bond896,atom_44_13).
double_bond(bond896).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond896).
either_ring_or_chain_topology(bond896).
unmarked(bond896).
has_binding_with(atom_44_12,atom_44_14).
first_bound_atom(bond897,atom_44_12).
second_bound_atom(bond897,atom_44_14).
single_bond(bond897).
non_stereo_bond(bond897).
either_ring_or_chain_topology(bond897).
unmarked(bond897).
is_atom(atom_44_1).
atom_number(molecule44,atom_44_1,1).
atom_coordinate_x(atom_44_1,5.3209).
atom_coordinate_y(atom_44_1,-2.2975).
atom_coordinate_z(atom_44_1,0.0000).
atom_symbol(atom_44_1,c).
mass_difference(atom_44_1,0).
charge(atom_44_1,0).
atom_atom_mapping_number(atom_44_1,0).
is_atom(atom_44_2).
atom_number(molecule44,atom_44_2,2).
atom_coordinate_x(atom_44_2,3.9887).
atom_coordinate_y(atom_44_2,-2.2975).
atom_coordinate_z(atom_44_2,0.0000).
atom_symbol(atom_44_2,c).
mass_difference(atom_44_2,0).
charge(atom_44_2,0).
atom_atom_mapping_number(atom_44_2,0).
is_atom(atom_44_3).
atom_number(molecule44,atom_44_3,3).
atom_coordinate_x(atom_44_3,3.3266).
atom_coordinate_y(atom_44_3,-3.4542).
atom_coordinate_z(atom_44_3,0.0000).
atom_symbol(atom_44_3,c).
mass_difference(atom_44_3,0).
charge(atom_44_3,0).
atom_atom_mapping_number(atom_44_3,0).
is_atom(atom_44_4).
atom_number(molecule44,atom_44_4,4).
atom_coordinate_x(atom_44_4,1.9943).
atom_coordinate_y(atom_44_4,-3.4542).
atom_coordinate_z(atom_44_4,0.0000).
atom_symbol(atom_44_4,c).
mass_difference(atom_44_4,0).
charge(atom_44_4,0).
atom_atom_mapping_number(atom_44_4,0).
is_atom(atom_44_5).
atom_number(molecule44,atom_44_5,5).
atom_coordinate_x(atom_44_5,1.3322).
atom_coordinate_y(atom_44_5,-2.2975).
atom_coordinate_z(atom_44_5,0.0000).
atom_symbol(atom_44_5,c).
mass_difference(atom_44_5,0).
charge(atom_44_5,0).
atom_atom_mapping_number(atom_44_5,0).
is_atom(atom_44_6).
atom_number(molecule44,atom_44_6,6).
atom_coordinate_x(atom_44_6,1.9943).
atom_coordinate_y(atom_44_6,-1.1487).
atom_coordinate_z(atom_44_6,0.0000).
atom_symbol(atom_44_6,c).
mass_difference(atom_44_6,0).
charge(atom_44_6,0).
atom_atom_mapping_number(atom_44_6,0).
is_atom(atom_44_7).
atom_number(molecule44,atom_44_7,7).
atom_coordinate_x(atom_44_7,3.3266).
atom_coordinate_y(atom_44_7,-1.1487).
atom_coordinate_z(atom_44_7,0.0000).
atom_symbol(atom_44_7,c).
mass_difference(atom_44_7,0).
charge(atom_44_7,0).
atom_atom_mapping_number(atom_44_7,0).
is_atom(atom_44_8).
atom_number(molecule44,atom_44_8,8).
atom_coordinate_x(atom_44_8,0.0000).
atom_coordinate_y(atom_44_8,-2.2975).
atom_coordinate_z(atom_44_8,0.0000).
atom_symbol(atom_44_8,o).
mass_difference(atom_44_8,0).
charge(atom_44_8,0).
atom_atom_mapping_number(atom_44_8,0).
is_atom(atom_44_9).
atom_number(molecule44,atom_44_9,9).
atom_coordinate_x(atom_44_9,5.9830).
atom_coordinate_y(atom_44_9,-1.1487).
atom_coordinate_z(atom_44_9,0.0000).
atom_symbol(atom_44_9,c).
mass_difference(atom_44_9,0).
charge(atom_44_9,0).
atom_atom_mapping_number(atom_44_9,0).
is_atom(atom_44_10).
atom_number(molecule44,atom_44_10,10).
atom_coordinate_x(atom_44_10,7.3152).
atom_coordinate_y(atom_44_10,-1.1487).
atom_coordinate_z(atom_44_10,0.0000).
atom_symbol(atom_44_10,c).
mass_difference(atom_44_10,0).
charge(atom_44_10,0).
atom_atom_mapping_number(atom_44_10,0).
is_atom(atom_44_11).
atom_number(molecule44,atom_44_11,11).
atom_coordinate_x(atom_44_11,7.9774).
atom_coordinate_y(atom_44_11,-2.2975).
atom_coordinate_z(atom_44_11,0.0000).
atom_symbol(atom_44_11,c).
mass_difference(atom_44_11,0).
charge(atom_44_11,0).
atom_atom_mapping_number(atom_44_11,0).
is_atom(atom_44_12).
atom_number(molecule44,atom_44_12,12).
atom_coordinate_x(atom_44_12,7.3152).
atom_coordinate_y(atom_44_12,-3.4542).
atom_coordinate_z(atom_44_12,0.0000).
atom_symbol(atom_44_12,c).
mass_difference(atom_44_12,0).
charge(atom_44_12,0).
atom_atom_mapping_number(atom_44_12,0).
is_atom(atom_44_13).
atom_number(molecule44,atom_44_13,13).
atom_coordinate_x(atom_44_13,5.9830).
atom_coordinate_y(atom_44_13,-3.4542).
atom_coordinate_z(atom_44_13,0.0000).
atom_symbol(atom_44_13,c).
mass_difference(atom_44_13,0).
charge(atom_44_13,0).
atom_atom_mapping_number(atom_44_13,0).
is_atom(atom_44_14).
atom_number(molecule44,atom_44_14,14).
atom_coordinate_x(atom_44_14,7.9774).
atom_coordinate_y(atom_44_14,-4.6029).
atom_coordinate_z(atom_44_14,0.0000).
atom_symbol(atom_44_14,cl).
mass_difference(atom_44_14,0).
charge(atom_44_14,0).
atom_atom_mapping_number(atom_44_14,0).
is_atom(atom_44_15).
atom_number(molecule44,atom_44_15,15).
atom_coordinate_x(atom_44_15,5.3209).
atom_coordinate_y(atom_44_15,0.0000).
atom_coordinate_z(atom_44_15,0.0000).
atom_symbol(atom_44_15,cl).
mass_difference(atom_44_15,0).
charge(atom_44_15,0).
atom_atom_mapping_number(atom_44_15,0).
dsstox_rid(molecule44,22351).
dsstox_cid(molecule44,2351).
dsstox_generic_sid(molecule44,22351).
% const99d8b0d04e8682cd3743bcc61f5b6633a405aad30c7d4da6a467bb07 --> 44_NCTRER_v4b
dsstox_fileid(molecule44,const99d8b0d04e8682cd3743bcc61f5b6633a405aad30c7d4da6a467bb07).
structure_formula(molecule44,c12h8cl2o).
structure_molecularweight(molecule44,239.1006).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule44,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule44,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule44,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% conste1d1f7c4d48fa5f2c2daacbd4a24c2b10dcb4a89b7dbab2cc6783ff3 --> 2,5-dichloro-4'-biphenylol
testsubstance_chemicalname(molecule44,conste1d1f7c4d48fa5f2c2daacbd4a24c2b10dcb4a89b7dbab2cc6783ff3).
% const57430d0c4f9f2c1bc649d57cc99ac7537c815ad0b97e49a2cb466d9a --> 53905-28-5
testsubstance_casrn(molecule44,const57430d0c4f9f2c1bc649d57cc99ac7537c815ad0b97e49a2cb466d9a).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule44,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const4f991ca64f41a7f9d125f4428c4373b7c42902885a29aa5be513d1c7 --> 2',5'-dichlorobiphenyl-4-ol
structure_chemicalname_iupac(molecule44,const4f991ca64f41a7f9d125f4428c4373b7c42902885a29aa5be513d1c7).
% const08e9ebd554ea9cf00e812b04491fa3af25a9ebf1317395293e199298 --> C1(C2=CC=C(C=C2)O)=C(C=CC(=C1)Cl)Cl
structure_smiles(molecule44,const08e9ebd554ea9cf00e812b04491fa3af25a9ebf1317395293e199298).
% const08e9ebd554ea9cf00e812b04491fa3af25a9ebf1317395293e199298 --> C1(C2=CC=C(C=C2)O)=C(C=CC(=C1)Cl)Cl
structure_parent_smiles(molecule44,const08e9ebd554ea9cf00e812b04491fa3af25a9ebf1317395293e199298).
% conste9c9c146a6fa1d90314fffd448fb50715b3a80bc7434f22c6047a9af --> InChI=1/C12H8Cl2O/c13-9-3-6-12(14)11(7-9)8-1-4-10(15)5-2-8/h1-7,15H
structure_inchi(molecule44,conste9c9c146a6fa1d90314fffd448fb50715b3a80bc7434f22c6047a9af).
% consta9dd95d530f9ca3843965d44df9e28ddaa8798395c4b5049ad47ca7e --> BTORSXCJJIWNIS-UHFFFAOYAM
structure_inchikey(molecule44,consta9dd95d530f9ca3843965d44df9e28ddaa8798395c4b5049ad47ca7e).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule44,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule44,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule44,rat).
% const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca --> Biphenyls PCBs
chemclass_erb(molecule44,const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca).
er_rba(molecule44,0.0363).
log_er_rba(molecule44,-1.44).
mean_er_rba_chemclass(molecule44,0.0028).
f1_ring(molecule44,1).
f2_aromaticring(molecule44,1).
f3_phenolicring(molecule44,1).
f4_heteroatom(molecule44,0).
f5_phenol3nphenyl(molecule44,0).
f6_otherkeyfeatures(molecule44,0).
logp(molecule44,4.57).
number_of_atoms(molecule45,18).
number_of_bonds(molecule45,19).
number_of_atom_lists(molecule45,0).
has_binding_with(atom_45_1,atom_45_2).
first_bound_atom(bond898,atom_45_1).
second_bound_atom(bond898,atom_45_2).
double_bond(bond898).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond898).
either_ring_or_chain_topology(bond898).
unmarked(bond898).
has_binding_with(atom_45_1,atom_45_15).
first_bound_atom(bond899,atom_45_1).
second_bound_atom(bond899,atom_45_15).
single_bond(bond899).
non_stereo_bond(bond899).
either_ring_or_chain_topology(bond899).
unmarked(bond899).
has_binding_with(atom_45_1,atom_45_18).
first_bound_atom(bond900,atom_45_1).
second_bound_atom(bond900,atom_45_18).
single_bond(bond900).
non_stereo_bond(bond900).
either_ring_or_chain_topology(bond900).
unmarked(bond900).
has_binding_with(atom_45_2,atom_45_3).
first_bound_atom(bond901,atom_45_2).
second_bound_atom(bond901,atom_45_3).
single_bond(bond901).
non_stereo_bond(bond901).
either_ring_or_chain_topology(bond901).
unmarked(bond901).
has_binding_with(atom_45_2,atom_45_17).
first_bound_atom(bond902,atom_45_2).
second_bound_atom(bond902,atom_45_17).
single_bond(bond902).
non_stereo_bond(bond902).
either_ring_or_chain_topology(bond902).
unmarked(bond902).
has_binding_with(atom_45_3,atom_45_4).
first_bound_atom(bond903,atom_45_3).
second_bound_atom(bond903,atom_45_4).
double_bond(bond903).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond903).
either_ring_or_chain_topology(bond903).
unmarked(bond903).
has_binding_with(atom_45_4,atom_45_5).
first_bound_atom(bond904,atom_45_4).
second_bound_atom(bond904,atom_45_5).
single_bond(bond904).
non_stereo_bond(bond904).
either_ring_or_chain_topology(bond904).
unmarked(bond904).
has_binding_with(atom_45_4,atom_45_14).
first_bound_atom(bond905,atom_45_4).
second_bound_atom(bond905,atom_45_14).
single_bond(bond905).
non_stereo_bond(bond905).
either_ring_or_chain_topology(bond905).
unmarked(bond905).
has_binding_with(atom_45_5,atom_45_6).
first_bound_atom(bond906,atom_45_5).
second_bound_atom(bond906,atom_45_6).
single_bond(bond906).
non_stereo_bond(bond906).
either_ring_or_chain_topology(bond906).
unmarked(bond906).
has_binding_with(atom_45_5,atom_45_11).
first_bound_atom(bond907,atom_45_5).
second_bound_atom(bond907,atom_45_11).
double_bond(bond907).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond907).
either_ring_or_chain_topology(bond907).
unmarked(bond907).
has_binding_with(atom_45_6,atom_45_7).
first_bound_atom(bond908,atom_45_6).
second_bound_atom(bond908,atom_45_7).
double_bond(bond908).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond908).
either_ring_or_chain_topology(bond908).
unmarked(bond908).
has_binding_with(atom_45_7,atom_45_8).
first_bound_atom(bond909,atom_45_7).
second_bound_atom(bond909,atom_45_8).
single_bond(bond909).
non_stereo_bond(bond909).
either_ring_or_chain_topology(bond909).
unmarked(bond909).
has_binding_with(atom_45_7,atom_45_9).
first_bound_atom(bond910,atom_45_7).
second_bound_atom(bond910,atom_45_9).
single_bond(bond910).
non_stereo_bond(bond910).
either_ring_or_chain_topology(bond910).
unmarked(bond910).
has_binding_with(atom_45_9,atom_45_10).
first_bound_atom(bond911,atom_45_9).
second_bound_atom(bond911,atom_45_10).
double_bond(bond911).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond911).
either_ring_or_chain_topology(bond911).
unmarked(bond911).
has_binding_with(atom_45_9,atom_45_13).
first_bound_atom(bond912,atom_45_9).
second_bound_atom(bond912,atom_45_13).
single_bond(bond912).
non_stereo_bond(bond912).
either_ring_or_chain_topology(bond912).
unmarked(bond912).
has_binding_with(atom_45_10,atom_45_11).
first_bound_atom(bond913,atom_45_10).
second_bound_atom(bond913,atom_45_11).
single_bond(bond913).
non_stereo_bond(bond913).
either_ring_or_chain_topology(bond913).
unmarked(bond913).
has_binding_with(atom_45_10,atom_45_12).
first_bound_atom(bond914,atom_45_10).
second_bound_atom(bond914,atom_45_12).
single_bond(bond914).
non_stereo_bond(bond914).
either_ring_or_chain_topology(bond914).
unmarked(bond914).
has_binding_with(atom_45_14,atom_45_15).
first_bound_atom(bond915,atom_45_14).
second_bound_atom(bond915,atom_45_15).
double_bond(bond915).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond915).
either_ring_or_chain_topology(bond915).
unmarked(bond915).
has_binding_with(atom_45_15,atom_45_16).
first_bound_atom(bond916,atom_45_15).
second_bound_atom(bond916,atom_45_16).
single_bond(bond916).
non_stereo_bond(bond916).
either_ring_or_chain_topology(bond916).
unmarked(bond916).
is_atom(atom_45_1).
atom_number(molecule45,atom_45_1,1).
atom_coordinate_x(atom_45_1,7.9819).
atom_coordinate_y(atom_45_1,-2.3098).
atom_coordinate_z(atom_45_1,0.0000).
atom_symbol(atom_45_1,c).
mass_difference(atom_45_1,0).
charge(atom_45_1,0).
atom_atom_mapping_number(atom_45_1,0).
is_atom(atom_45_2).
atom_number(molecule45,atom_45_2,2).
atom_coordinate_x(atom_45_2,7.3206).
atom_coordinate_y(atom_45_2,-3.4554).
atom_coordinate_z(atom_45_2,0.0000).
atom_symbol(atom_45_2,c).
mass_difference(atom_45_2,0).
charge(atom_45_2,0).
atom_atom_mapping_number(atom_45_2,0).
is_atom(atom_45_3).
atom_number(molecule45,atom_45_3,3).
atom_coordinate_x(atom_45_3,5.9887).
atom_coordinate_y(atom_45_3,-3.4554).
atom_coordinate_z(atom_45_3,0.0000).
atom_symbol(atom_45_3,c).
mass_difference(atom_45_3,0).
charge(atom_45_3,0).
atom_atom_mapping_number(atom_45_3,0).
is_atom(atom_45_4).
atom_number(molecule45,atom_45_4,4).
atom_coordinate_x(atom_45_4,5.3182).
atom_coordinate_y(atom_45_4,-2.3098).
atom_coordinate_z(atom_45_4,0.0000).
atom_symbol(atom_45_4,c).
mass_difference(atom_45_4,0).
charge(atom_45_4,0).
atom_atom_mapping_number(atom_45_4,0).
is_atom(atom_45_5).
atom_number(molecule45,atom_45_5,5).
atom_coordinate_x(atom_45_5,3.9956).
atom_coordinate_y(atom_45_5,-2.3098).
atom_coordinate_z(atom_45_5,0.0000).
atom_symbol(atom_45_5,c).
mass_difference(atom_45_5,0).
charge(atom_45_5,0).
atom_atom_mapping_number(atom_45_5,0).
is_atom(atom_45_6).
atom_number(molecule45,atom_45_6,6).
atom_coordinate_x(atom_45_6,3.3250).
atom_coordinate_y(atom_45_6,-3.4554).
atom_coordinate_z(atom_45_6,0.0000).
atom_symbol(atom_45_6,c).
mass_difference(atom_45_6,0).
charge(atom_45_6,0).
atom_atom_mapping_number(atom_45_6,0).
is_atom(atom_45_7).
atom_number(molecule45,atom_45_7,7).
atom_coordinate_x(atom_45_7,1.9931).
atom_coordinate_y(atom_45_7,-3.4554).
atom_coordinate_z(atom_45_7,0.0000).
atom_symbol(atom_45_7,c).
mass_difference(atom_45_7,0).
charge(atom_45_7,0).
atom_atom_mapping_number(atom_45_7,0).
is_atom(atom_45_8).
atom_number(molecule45,atom_45_8,8).
atom_coordinate_x(atom_45_8,1.3319).
atom_coordinate_y(atom_45_8,-4.6103).
atom_coordinate_z(atom_45_8,0.0000).
atom_symbol(atom_45_8,cl).
mass_difference(atom_45_8,0).
charge(atom_45_8,0).
atom_atom_mapping_number(atom_45_8,0).
is_atom(atom_45_9).
atom_number(molecule45,atom_45_9,9).
atom_coordinate_x(atom_45_9,1.3319).
atom_coordinate_y(atom_45_9,-2.3098).
atom_coordinate_z(atom_45_9,0.0000).
atom_symbol(atom_45_9,c).
mass_difference(atom_45_9,0).
charge(atom_45_9,0).
atom_atom_mapping_number(atom_45_9,0).
is_atom(atom_45_10).
atom_number(molecule45,atom_45_10,10).
atom_coordinate_x(atom_45_10,1.9931).
atom_coordinate_y(atom_45_10,-1.1549).
atom_coordinate_z(atom_45_10,0.0000).
atom_symbol(atom_45_10,c).
mass_difference(atom_45_10,0).
charge(atom_45_10,0).
atom_atom_mapping_number(atom_45_10,0).
is_atom(atom_45_11).
atom_number(molecule45,atom_45_11,11).
atom_coordinate_x(atom_45_11,3.3250).
atom_coordinate_y(atom_45_11,-1.1549).
atom_coordinate_z(atom_45_11,0.0000).
atom_symbol(atom_45_11,c).
mass_difference(atom_45_11,0).
charge(atom_45_11,0).
atom_atom_mapping_number(atom_45_11,0).
is_atom(atom_45_12).
atom_number(molecule45,atom_45_12,12).
atom_coordinate_x(atom_45_12,1.3319).
atom_coordinate_y(atom_45_12,0.0000).
atom_coordinate_z(atom_45_12,0.0000).
atom_symbol(atom_45_12,cl).
mass_difference(atom_45_12,0).
charge(atom_45_12,0).
atom_atom_mapping_number(atom_45_12,0).
is_atom(atom_45_13).
atom_number(molecule45,atom_45_13,13).
atom_coordinate_x(atom_45_13,0.0000).
atom_coordinate_y(atom_45_13,-2.3098).
atom_coordinate_z(atom_45_13,0.0000).
atom_symbol(atom_45_13,o).
mass_difference(atom_45_13,0).
charge(atom_45_13,0).
atom_atom_mapping_number(atom_45_13,0).
is_atom(atom_45_14).
atom_number(molecule45,atom_45_14,14).
atom_coordinate_x(atom_45_14,5.9887).
atom_coordinate_y(atom_45_14,-1.1549).
atom_coordinate_z(atom_45_14,0.0000).
atom_symbol(atom_45_14,c).
mass_difference(atom_45_14,0).
charge(atom_45_14,0).
atom_atom_mapping_number(atom_45_14,0).
is_atom(atom_45_15).
atom_number(molecule45,atom_45_15,15).
atom_coordinate_x(atom_45_15,7.3206).
atom_coordinate_y(atom_45_15,-1.1549).
atom_coordinate_z(atom_45_15,0.0000).
atom_symbol(atom_45_15,c).
mass_difference(atom_45_15,0).
charge(atom_45_15,0).
atom_atom_mapping_number(atom_45_15,0).
is_atom(atom_45_16).
atom_number(molecule45,atom_45_16,16).
atom_coordinate_x(atom_45_16,7.9819).
atom_coordinate_y(atom_45_16,0.0000).
atom_coordinate_z(atom_45_16,0.0000).
atom_symbol(atom_45_16,cl).
mass_difference(atom_45_16,0).
charge(atom_45_16,0).
atom_atom_mapping_number(atom_45_16,0).
is_atom(atom_45_17).
atom_number(molecule45,atom_45_17,17).
atom_coordinate_x(atom_45_17,7.9819).
atom_coordinate_y(atom_45_17,-4.6103).
atom_coordinate_z(atom_45_17,0.0000).
atom_symbol(atom_45_17,cl).
mass_difference(atom_45_17,0).
charge(atom_45_17,0).
atom_atom_mapping_number(atom_45_17,0).
is_atom(atom_45_18).
atom_number(molecule45,atom_45_18,18).
atom_coordinate_x(atom_45_18,9.3137).
atom_coordinate_y(atom_45_18,-2.3098).
atom_coordinate_z(atom_45_18,0.0000).
atom_symbol(atom_45_18,o).
mass_difference(atom_45_18,0).
charge(atom_45_18,0).
atom_atom_mapping_number(atom_45_18,0).
dsstox_rid(molecule45,22352).
dsstox_cid(molecule45,2352).
dsstox_generic_sid(molecule45,22352).
% const403182db60d31cfca2e6184a07c33416defcb2e4bc9323bec01bccb2 --> 45_NCTRER_v4b
dsstox_fileid(molecule45,const403182db60d31cfca2e6184a07c33416defcb2e4bc9323bec01bccb2).
structure_formula(molecule45,c12h6cl4o2).
structure_molecularweight(molecule45,323.9868).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule45,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule45,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule45,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const0f1821a23f705dd3286bbbcd741d29dcbdc4d3cbb95f7a8bb9d63b58 --> 3,3',5,5'-tetrachloro-4,4'-biphenyldiol
testsubstance_chemicalname(molecule45,const0f1821a23f705dd3286bbbcd741d29dcbdc4d3cbb95f7a8bb9d63b58).
% const91f866606ce4fbdbdc986febc50727727777fef39ea12882c94e1668 --> 13049-13-3
testsubstance_casrn(molecule45,const91f866606ce4fbdbdc986febc50727727777fef39ea12882c94e1668).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule45,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constf1cc4492c191acd55320642b6f202117758ff0d56da2f1a0b3d30051 --> 3,3',5,5'-tetrachlorobiphenyl-4,4'-diol
structure_chemicalname_iupac(molecule45,constf1cc4492c191acd55320642b6f202117758ff0d56da2f1a0b3d30051).
% constf76dd51ba54db586ea7056451eb9fa68d475113f5d177b3a9e8418fc --> C1(=C(C=C(C2C=C(Cl)C(=C(C=2)Cl)O)C=C1Cl)Cl)O
structure_smiles(molecule45,constf76dd51ba54db586ea7056451eb9fa68d475113f5d177b3a9e8418fc).
% constf76dd51ba54db586ea7056451eb9fa68d475113f5d177b3a9e8418fc --> C1(=C(C=C(C2C=C(Cl)C(=C(C=2)Cl)O)C=C1Cl)Cl)O
structure_parent_smiles(molecule45,constf76dd51ba54db586ea7056451eb9fa68d475113f5d177b3a9e8418fc).
% constd123cbbe493dea3d16b918c9c85608e287ede87ea153c925df8b0163 --> InChI=1/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H
structure_inchi(molecule45,constd123cbbe493dea3d16b918c9c85608e287ede87ea153c925df8b0163).
% constd6acbb44ef94610e2a96a80d744e5e5ec5368d13d600fe0790fb45c0 --> YCYDXOVJXVALHY-UHFFFAOYAL
structure_inchikey(molecule45,constd6acbb44ef94610e2a96a80d744e5e5ec5368d13d600fe0790fb45c0).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule45,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule45,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule45,rat).
% const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca --> Biphenyls PCBs
chemclass_erb(molecule45,const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca).
er_rba(molecule45,0.00056).
log_er_rba(molecule45,-3.25).
mean_er_rba_chemclass(molecule45,0.0028).
f1_ring(molecule45,1).
f2_aromaticring(molecule45,1).
f3_phenolicring(molecule45,1).
f4_heteroatom(molecule45,0).
f5_phenol3nphenyl(molecule45,0).
f6_otherkeyfeatures(molecule45,0).
logp(molecule45,5.37).
number_of_atoms(molecule46,14).
number_of_bonds(molecule46,15).
number_of_atom_lists(molecule46,0).
has_binding_with(atom_46_1,atom_46_2).
first_bound_atom(bond917,atom_46_1).
second_bound_atom(bond917,atom_46_2).
double_bond(bond917).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond917).
either_ring_or_chain_topology(bond917).
unmarked(bond917).
has_binding_with(atom_46_1,atom_46_6).
first_bound_atom(bond918,atom_46_1).
second_bound_atom(bond918,atom_46_6).
single_bond(bond918).
non_stereo_bond(bond918).
either_ring_or_chain_topology(bond918).
unmarked(bond918).
has_binding_with(atom_46_1,atom_46_14).
first_bound_atom(bond919,atom_46_1).
second_bound_atom(bond919,atom_46_14).
single_bond(bond919).
non_stereo_bond(bond919).
either_ring_or_chain_topology(bond919).
unmarked(bond919).
has_binding_with(atom_46_2,atom_46_3).
first_bound_atom(bond920,atom_46_2).
second_bound_atom(bond920,atom_46_3).
single_bond(bond920).
non_stereo_bond(bond920).
either_ring_or_chain_topology(bond920).
unmarked(bond920).
has_binding_with(atom_46_2,atom_46_8).
first_bound_atom(bond921,atom_46_2).
second_bound_atom(bond921,atom_46_8).
single_bond(bond921).
non_stereo_bond(bond921).
either_ring_or_chain_topology(bond921).
unmarked(bond921).
has_binding_with(atom_46_3,atom_46_4).
first_bound_atom(bond922,atom_46_3).
second_bound_atom(bond922,atom_46_4).
double_bond(bond922).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond922).
either_ring_or_chain_topology(bond922).
unmarked(bond922).
has_binding_with(atom_46_4,atom_46_5).
first_bound_atom(bond923,atom_46_4).
second_bound_atom(bond923,atom_46_5).
single_bond(bond923).
non_stereo_bond(bond923).
either_ring_or_chain_topology(bond923).
unmarked(bond923).
has_binding_with(atom_46_5,atom_46_6).
first_bound_atom(bond924,atom_46_5).
second_bound_atom(bond924,atom_46_6).
double_bond(bond924).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond924).
either_ring_or_chain_topology(bond924).
unmarked(bond924).
has_binding_with(atom_46_5,atom_46_7).
first_bound_atom(bond925,atom_46_5).
second_bound_atom(bond925,atom_46_7).
single_bond(bond925).
non_stereo_bond(bond925).
either_ring_or_chain_topology(bond925).
unmarked(bond925).
has_binding_with(atom_46_8,atom_46_9).
first_bound_atom(bond926,atom_46_8).
second_bound_atom(bond926,atom_46_9).
single_bond(bond926).
non_stereo_bond(bond926).
either_ring_or_chain_topology(bond926).
unmarked(bond926).
has_binding_with(atom_46_8,atom_46_13).
first_bound_atom(bond927,atom_46_8).
second_bound_atom(bond927,atom_46_13).
double_bond(bond927).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond927).
either_ring_or_chain_topology(bond927).
unmarked(bond927).
has_binding_with(atom_46_9,atom_46_10).
first_bound_atom(bond928,atom_46_9).
second_bound_atom(bond928,atom_46_10).
double_bond(bond928).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond928).
either_ring_or_chain_topology(bond928).
unmarked(bond928).
has_binding_with(atom_46_10,atom_46_11).
first_bound_atom(bond929,atom_46_10).
second_bound_atom(bond929,atom_46_11).
single_bond(bond929).
non_stereo_bond(bond929).
either_ring_or_chain_topology(bond929).
unmarked(bond929).
has_binding_with(atom_46_11,atom_46_12).
first_bound_atom(bond930,atom_46_11).
second_bound_atom(bond930,atom_46_12).
double_bond(bond930).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond930).
either_ring_or_chain_topology(bond930).
unmarked(bond930).
has_binding_with(atom_46_12,atom_46_13).
first_bound_atom(bond931,atom_46_12).
second_bound_atom(bond931,atom_46_13).
single_bond(bond931).
non_stereo_bond(bond931).
either_ring_or_chain_topology(bond931).
unmarked(bond931).
is_atom(atom_46_1).
atom_number(molecule46,atom_46_1,1).
atom_coordinate_x(atom_46_1,3.3259).
atom_coordinate_y(atom_46_1,-1.1485).
atom_coordinate_z(atom_46_1,0.0000).
atom_symbol(atom_46_1,c).
mass_difference(atom_46_1,0).
charge(atom_46_1,0).
atom_atom_mapping_number(atom_46_1,0).
is_atom(atom_46_2).
atom_number(molecule46,atom_46_2,2).
atom_coordinate_x(atom_46_2,3.9879).
atom_coordinate_y(atom_46_2,-2.3050).
atom_coordinate_z(atom_46_2,0.0000).
atom_symbol(atom_46_2,c).
mass_difference(atom_46_2,0).
charge(atom_46_2,0).
atom_atom_mapping_number(atom_46_2,0).
is_atom(atom_46_3).
atom_number(molecule46,atom_46_3,3).
atom_coordinate_x(atom_46_3,3.3259).
atom_coordinate_y(atom_46_3,-3.4535).
atom_coordinate_z(atom_46_3,0.0000).
atom_symbol(atom_46_3,c).
mass_difference(atom_46_3,0).
charge(atom_46_3,0).
atom_atom_mapping_number(atom_46_3,0).
is_atom(atom_46_4).
atom_number(molecule46,atom_46_4,4).
atom_coordinate_x(atom_46_4,1.9939).
atom_coordinate_y(atom_46_4,-3.4535).
atom_coordinate_z(atom_46_4,0.0000).
atom_symbol(atom_46_4,c).
mass_difference(atom_46_4,0).
charge(atom_46_4,0).
atom_atom_mapping_number(atom_46_4,0).
is_atom(atom_46_5).
atom_number(molecule46,atom_46_5,5).
atom_coordinate_x(atom_46_5,1.3319).
atom_coordinate_y(atom_46_5,-2.3050).
atom_coordinate_z(atom_46_5,0.0000).
atom_symbol(atom_46_5,c).
mass_difference(atom_46_5,0).
charge(atom_46_5,0).
atom_atom_mapping_number(atom_46_5,0).
is_atom(atom_46_6).
atom_number(molecule46,atom_46_6,6).
atom_coordinate_x(atom_46_6,1.9939).
atom_coordinate_y(atom_46_6,-1.1485).
atom_coordinate_z(atom_46_6,0.0000).
atom_symbol(atom_46_6,c).
mass_difference(atom_46_6,0).
charge(atom_46_6,0).
atom_atom_mapping_number(atom_46_6,0).
is_atom(atom_46_7).
atom_number(molecule46,atom_46_7,7).
atom_coordinate_x(atom_46_7,0.0000).
atom_coordinate_y(atom_46_7,-2.3050).
atom_coordinate_z(atom_46_7,0.0000).
atom_symbol(atom_46_7,o).
mass_difference(atom_46_7,0).
charge(atom_46_7,0).
atom_atom_mapping_number(atom_46_7,0).
is_atom(atom_46_8).
atom_number(molecule46,atom_46_8,8).
atom_coordinate_x(atom_46_8,5.3198).
atom_coordinate_y(atom_46_8,-2.3050).
atom_coordinate_z(atom_46_8,0.0000).
atom_symbol(atom_46_8,c).
mass_difference(atom_46_8,0).
charge(atom_46_8,0).
atom_atom_mapping_number(atom_46_8,0).
is_atom(atom_46_9).
atom_number(molecule46,atom_46_9,9).
atom_coordinate_x(atom_46_9,5.9818).
atom_coordinate_y(atom_46_9,-1.1485).
atom_coordinate_z(atom_46_9,0.0000).
atom_symbol(atom_46_9,c).
mass_difference(atom_46_9,0).
charge(atom_46_9,0).
atom_atom_mapping_number(atom_46_9,0).
is_atom(atom_46_10).
atom_number(molecule46,atom_46_10,10).
atom_coordinate_x(atom_46_10,7.3137).
atom_coordinate_y(atom_46_10,-1.1485).
atom_coordinate_z(atom_46_10,0.0000).
atom_symbol(atom_46_10,c).
mass_difference(atom_46_10,0).
charge(atom_46_10,0).
atom_atom_mapping_number(atom_46_10,0).
is_atom(atom_46_11).
atom_number(molecule46,atom_46_11,11).
atom_coordinate_x(atom_46_11,7.9757).
atom_coordinate_y(atom_46_11,-2.3050).
atom_coordinate_z(atom_46_11,0.0000).
atom_symbol(atom_46_11,c).
mass_difference(atom_46_11,0).
charge(atom_46_11,0).
atom_atom_mapping_number(atom_46_11,0).
is_atom(atom_46_12).
atom_number(molecule46,atom_46_12,12).
atom_coordinate_x(atom_46_12,7.3137).
atom_coordinate_y(atom_46_12,-3.4535).
atom_coordinate_z(atom_46_12,0.0000).
atom_symbol(atom_46_12,c).
mass_difference(atom_46_12,0).
charge(atom_46_12,0).
atom_atom_mapping_number(atom_46_12,0).
is_atom(atom_46_13).
atom_number(molecule46,atom_46_13,13).
atom_coordinate_x(atom_46_13,5.9818).
atom_coordinate_y(atom_46_13,-3.4535).
atom_coordinate_z(atom_46_13,0.0000).
atom_symbol(atom_46_13,c).
mass_difference(atom_46_13,0).
charge(atom_46_13,0).
atom_atom_mapping_number(atom_46_13,0).
is_atom(atom_46_14).
atom_number(molecule46,atom_46_14,14).
atom_coordinate_x(atom_46_14,3.9879).
atom_coordinate_y(atom_46_14,0.0000).
atom_coordinate_z(atom_46_14,0.0000).
atom_symbol(atom_46_14,cl).
mass_difference(atom_46_14,0).
charge(atom_46_14,0).
atom_atom_mapping_number(atom_46_14,0).
dsstox_rid(molecule46,22353).
dsstox_cid(molecule46,2353).
dsstox_generic_sid(molecule46,22353).
% constfe7f811842c0598e8cc3ef21e3d822521d373286a63ea22600764816 --> 46_NCTRER_v4b
dsstox_fileid(molecule46,constfe7f811842c0598e8cc3ef21e3d822521d373286a63ea22600764816).
structure_formula(molecule46,c12h9clo).
structure_molecularweight(molecule46,204.6555).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule46,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule46,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule46,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const917908e501542803ecbc0971e89964bd60ee8e63e5e1a88c05801277 --> 2-chloro-4-biphenylol
testsubstance_chemicalname(molecule46,const917908e501542803ecbc0971e89964bd60ee8e63e5e1a88c05801277).
% const0108e1af663286e7f79b6ea5b1bf8c5b77f9e6ed4e7f0dfadc3241cb --> 92-04-6
testsubstance_casrn(molecule46,const0108e1af663286e7f79b6ea5b1bf8c5b77f9e6ed4e7f0dfadc3241cb).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule46,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const886e3dc73d886515ee2c7574f709416b1b9dbe1f6595d62e197d93b6 --> 2-chlorobiphenyl-4-ol
structure_chemicalname_iupac(molecule46,const886e3dc73d886515ee2c7574f709416b1b9dbe1f6595d62e197d93b6).
% const99132781757e1a9aad6d821c02a24939be3a8c579406b6c77c41c799 --> C1(=C(C=CC(=C1)O)C2C=CC=CC=2)Cl
structure_smiles(molecule46,const99132781757e1a9aad6d821c02a24939be3a8c579406b6c77c41c799).
% const99132781757e1a9aad6d821c02a24939be3a8c579406b6c77c41c799 --> C1(=C(C=CC(=C1)O)C2C=CC=CC=2)Cl
structure_parent_smiles(molecule46,const99132781757e1a9aad6d821c02a24939be3a8c579406b6c77c41c799).
% const9a9740591441597e796eb622337d39cb3ebd3558bc3c16cfa3b5c385 --> InChI=1/C12H9ClO/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8,14H
structure_inchi(molecule46,const9a9740591441597e796eb622337d39cb3ebd3558bc3c16cfa3b5c385).
% const029a9dd9b26c751267af776a92cc58505fda8c4c9fec01a6b0833348 --> MXORDJXBRHNWBE-UHFFFAOYAZ
structure_inchikey(molecule46,const029a9dd9b26c751267af776a92cc58505fda8c4c9fec01a6b0833348).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule46,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule46,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule46,rat).
% const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca --> Biphenyls PCBs
chemclass_erb(molecule46,const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca).
er_rba(molecule46,0.00169).
log_er_rba(molecule46,-2.77).
mean_er_rba_chemclass(molecule46,0.0028).
f1_ring(molecule46,1).
f2_aromaticring(molecule46,1).
f3_phenolicring(molecule46,1).
f4_heteroatom(molecule46,0).
f5_phenol3nphenyl(molecule46,0).
f6_otherkeyfeatures(molecule46,0).
logp(molecule46,3.92).
number_of_atoms(molecule47,14).
number_of_bonds(molecule47,15).
number_of_atom_lists(molecule47,0).
has_binding_with(atom_47_1,atom_47_2).
first_bound_atom(bond932,atom_47_1).
second_bound_atom(bond932,atom_47_2).
single_bond(bond932).
non_stereo_bond(bond932).
either_ring_or_chain_topology(bond932).
unmarked(bond932).
has_binding_with(atom_47_1,atom_47_9).
first_bound_atom(bond933,atom_47_1).
second_bound_atom(bond933,atom_47_9).
double_bond(bond933).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond933).
either_ring_or_chain_topology(bond933).
unmarked(bond933).
has_binding_with(atom_47_1,atom_47_13).
first_bound_atom(bond934,atom_47_1).
second_bound_atom(bond934,atom_47_13).
single_bond(bond934).
non_stereo_bond(bond934).
either_ring_or_chain_topology(bond934).
unmarked(bond934).
has_binding_with(atom_47_2,atom_47_3).
first_bound_atom(bond935,atom_47_2).
second_bound_atom(bond935,atom_47_3).
double_bond(bond935).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond935).
either_ring_or_chain_topology(bond935).
unmarked(bond935).
has_binding_with(atom_47_2,atom_47_7).
first_bound_atom(bond936,atom_47_2).
second_bound_atom(bond936,atom_47_7).
single_bond(bond936).
non_stereo_bond(bond936).
either_ring_or_chain_topology(bond936).
unmarked(bond936).
has_binding_with(atom_47_3,atom_47_4).
first_bound_atom(bond937,atom_47_3).
second_bound_atom(bond937,atom_47_4).
single_bond(bond937).
non_stereo_bond(bond937).
either_ring_or_chain_topology(bond937).
unmarked(bond937).
has_binding_with(atom_47_4,atom_47_5).
first_bound_atom(bond938,atom_47_4).
second_bound_atom(bond938,atom_47_5).
double_bond(bond938).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond938).
either_ring_or_chain_topology(bond938).
unmarked(bond938).
has_binding_with(atom_47_5,atom_47_6).
first_bound_atom(bond939,atom_47_5).
second_bound_atom(bond939,atom_47_6).
single_bond(bond939).
non_stereo_bond(bond939).
either_ring_or_chain_topology(bond939).
unmarked(bond939).
has_binding_with(atom_47_5,atom_47_8).
first_bound_atom(bond940,atom_47_5).
second_bound_atom(bond940,atom_47_8).
single_bond(bond940).
non_stereo_bond(bond940).
either_ring_or_chain_topology(bond940).
unmarked(bond940).
has_binding_with(atom_47_6,atom_47_7).
first_bound_atom(bond941,atom_47_6).
second_bound_atom(bond941,atom_47_7).
double_bond(bond941).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond941).
either_ring_or_chain_topology(bond941).
unmarked(bond941).
has_binding_with(atom_47_9,atom_47_10).
first_bound_atom(bond942,atom_47_9).
second_bound_atom(bond942,atom_47_10).
single_bond(bond942).
non_stereo_bond(bond942).
either_ring_or_chain_topology(bond942).
unmarked(bond942).
has_binding_with(atom_47_10,atom_47_11).
first_bound_atom(bond943,atom_47_10).
second_bound_atom(bond943,atom_47_11).
double_bond(bond943).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond943).
either_ring_or_chain_topology(bond943).
unmarked(bond943).
has_binding_with(atom_47_11,atom_47_12).
first_bound_atom(bond944,atom_47_11).
second_bound_atom(bond944,atom_47_12).
single_bond(bond944).
non_stereo_bond(bond944).
either_ring_or_chain_topology(bond944).
unmarked(bond944).
has_binding_with(atom_47_11,atom_47_14).
first_bound_atom(bond945,atom_47_11).
second_bound_atom(bond945,atom_47_14).
single_bond(bond945).
non_stereo_bond(bond945).
either_ring_or_chain_topology(bond945).
unmarked(bond945).
has_binding_with(atom_47_12,atom_47_13).
first_bound_atom(bond946,atom_47_12).
second_bound_atom(bond946,atom_47_13).
double_bond(bond946).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond946).
either_ring_or_chain_topology(bond946).
unmarked(bond946).
is_atom(atom_47_1).
atom_number(molecule47,atom_47_1,1).
atom_coordinate_x(atom_47_1,3.9963).
atom_coordinate_y(atom_47_1,-1.1458).
atom_coordinate_z(atom_47_1,0.0000).
atom_symbol(atom_47_1,c).
mass_difference(atom_47_1,0).
charge(atom_47_1,0).
atom_atom_mapping_number(atom_47_1,0).
is_atom(atom_47_2).
atom_number(molecule47,atom_47_2,2).
atom_coordinate_x(atom_47_2,5.3190).
atom_coordinate_y(atom_47_2,-1.1458).
atom_coordinate_z(atom_47_2,0.0000).
atom_symbol(atom_47_2,c).
mass_difference(atom_47_2,0).
charge(atom_47_2,0).
atom_atom_mapping_number(atom_47_2,0).
is_atom(atom_47_3).
atom_number(molecule47,atom_47_3,3).
atom_coordinate_x(atom_47_3,5.9897).
atom_coordinate_y(atom_47_3,0.0000).
atom_coordinate_z(atom_47_3,0.0000).
atom_symbol(atom_47_3,c).
mass_difference(atom_47_3,0).
charge(atom_47_3,0).
atom_atom_mapping_number(atom_47_3,0).
is_atom(atom_47_4).
atom_number(molecule47,atom_47_4,4).
atom_coordinate_x(atom_47_4,7.3218).
atom_coordinate_y(atom_47_4,0.0000).
atom_coordinate_z(atom_47_4,0.0000).
atom_symbol(atom_47_4,c).
mass_difference(atom_47_4,0).
charge(atom_47_4,0).
atom_atom_mapping_number(atom_47_4,0).
is_atom(atom_47_5).
atom_number(molecule47,atom_47_5,5).
atom_coordinate_x(atom_47_5,7.9832).
atom_coordinate_y(atom_47_5,-1.1458).
atom_coordinate_z(atom_47_5,0.0000).
atom_symbol(atom_47_5,c).
mass_difference(atom_47_5,0).
charge(atom_47_5,0).
atom_atom_mapping_number(atom_47_5,0).
is_atom(atom_47_6).
atom_number(molecule47,atom_47_6,6).
atom_coordinate_x(atom_47_6,7.3218).
atom_coordinate_y(atom_47_6,-2.3009).
atom_coordinate_z(atom_47_6,0.0000).
atom_symbol(atom_47_6,c).
mass_difference(atom_47_6,0).
charge(atom_47_6,0).
atom_atom_mapping_number(atom_47_6,0).
is_atom(atom_47_7).
atom_number(molecule47,atom_47_7,7).
atom_coordinate_x(atom_47_7,5.9897).
atom_coordinate_y(atom_47_7,-2.3009).
atom_coordinate_z(atom_47_7,0.0000).
atom_symbol(atom_47_7,c).
mass_difference(atom_47_7,0).
charge(atom_47_7,0).
atom_atom_mapping_number(atom_47_7,0).
is_atom(atom_47_8).
atom_number(molecule47,atom_47_8,8).
atom_coordinate_x(atom_47_8,9.3153).
atom_coordinate_y(atom_47_8,-1.1458).
atom_coordinate_z(atom_47_8,0.0000).
atom_symbol(atom_47_8,cl).
mass_difference(atom_47_8,0).
charge(atom_47_8,0).
atom_atom_mapping_number(atom_47_8,0).
is_atom(atom_47_9).
atom_number(molecule47,atom_47_9,9).
atom_coordinate_x(atom_47_9,3.3256).
atom_coordinate_y(atom_47_9,-2.3009).
atom_coordinate_z(atom_47_9,0.0000).
atom_symbol(atom_47_9,c).
mass_difference(atom_47_9,0).
charge(atom_47_9,0).
atom_atom_mapping_number(atom_47_9,0).
is_atom(atom_47_10).
atom_number(molecule47,atom_47_10,10).
atom_coordinate_x(atom_47_10,1.9935).
atom_coordinate_y(atom_47_10,-2.3009).
atom_coordinate_z(atom_47_10,0.0000).
atom_symbol(atom_47_10,c).
mass_difference(atom_47_10,0).
charge(atom_47_10,0).
atom_atom_mapping_number(atom_47_10,0).
is_atom(atom_47_11).
atom_number(molecule47,atom_47_11,11).
atom_coordinate_x(atom_47_11,1.3321).
atom_coordinate_y(atom_47_11,-1.1458).
atom_coordinate_z(atom_47_11,0.0000).
atom_symbol(atom_47_11,c).
mass_difference(atom_47_11,0).
charge(atom_47_11,0).
atom_atom_mapping_number(atom_47_11,0).
is_atom(atom_47_12).
atom_number(molecule47,atom_47_12,12).
atom_coordinate_x(atom_47_12,1.9935).
atom_coordinate_y(atom_47_12,0.0000).
atom_coordinate_z(atom_47_12,0.0000).
atom_symbol(atom_47_12,c).
mass_difference(atom_47_12,0).
charge(atom_47_12,0).
atom_atom_mapping_number(atom_47_12,0).
is_atom(atom_47_13).
atom_number(molecule47,atom_47_13,13).
atom_coordinate_x(atom_47_13,3.3256).
atom_coordinate_y(atom_47_13,0.0000).
atom_coordinate_z(atom_47_13,0.0000).
atom_symbol(atom_47_13,c).
mass_difference(atom_47_13,0).
charge(atom_47_13,0).
atom_atom_mapping_number(atom_47_13,0).
is_atom(atom_47_14).
atom_number(molecule47,atom_47_14,14).
atom_coordinate_x(atom_47_14,0.0000).
atom_coordinate_y(atom_47_14,-1.1458).
atom_coordinate_z(atom_47_14,0.0000).
atom_symbol(atom_47_14,o).
mass_difference(atom_47_14,0).
charge(atom_47_14,0).
atom_atom_mapping_number(atom_47_14,0).
dsstox_rid(molecule47,22354).
dsstox_cid(molecule47,2354).
dsstox_generic_sid(molecule47,22354).
% const55c541f90d2faae151dc093506f8838d8f222738a9216374cfbc3ad9 --> 47_NCTRER_v4b
dsstox_fileid(molecule47,const55c541f90d2faae151dc093506f8838d8f222738a9216374cfbc3ad9).
structure_formula(molecule47,c12h9clo).
structure_molecularweight(molecule47,204.6555).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule47,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule47,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule47,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const8b6690f1c8dd051705c4c0cd3b0473c2ba0c15db2f999e8d1a8c9ebc --> 4-chloro-4'-biphenylol
testsubstance_chemicalname(molecule47,const8b6690f1c8dd051705c4c0cd3b0473c2ba0c15db2f999e8d1a8c9ebc).
% const924ab0404491ce6d4a2bf2accc0a1333f32a76665ad47df3d571f2f8 --> 28034-99-3
testsubstance_casrn(molecule47,const924ab0404491ce6d4a2bf2accc0a1333f32a76665ad47df3d571f2f8).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule47,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const5fc395553e0e1f3977ec78b13b87bd0d7bec8057d482a300e3f03c43 --> 4'-chlorobiphenyl-4-ol
structure_chemicalname_iupac(molecule47,const5fc395553e0e1f3977ec78b13b87bd0d7bec8057d482a300e3f03c43).
% constb47c9fb3fa54bfe776c5a819023ab0b333f31c298001d153b01b7546 --> C1(C2=CC=C(C=C2)Cl)=CC=C(C=C1)O
structure_smiles(molecule47,constb47c9fb3fa54bfe776c5a819023ab0b333f31c298001d153b01b7546).
% constb47c9fb3fa54bfe776c5a819023ab0b333f31c298001d153b01b7546 --> C1(C2=CC=C(C=C2)Cl)=CC=C(C=C1)O
structure_parent_smiles(molecule47,constb47c9fb3fa54bfe776c5a819023ab0b333f31c298001d153b01b7546).
% const19b6f39005fbb73e5da5dcb3b96768815d8f36182b83effd2118616f --> InChI=1/C12H9ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H
structure_inchi(molecule47,const19b6f39005fbb73e5da5dcb3b96768815d8f36182b83effd2118616f).
% constfd989dcf6679690f76e06136c23512f3a978ae0d62fa3e989213709d --> ICVFJPSNAUMFCW-UHFFFAOYAB
structure_inchikey(molecule47,constfd989dcf6679690f76e06136c23512f3a978ae0d62fa3e989213709d).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule47,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule47,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule47,rat).
% const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca --> Biphenyls PCBs
chemclass_erb(molecule47,const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca).
er_rba(molecule47,0.0066).
log_er_rba(molecule47,-2.18).
mean_er_rba_chemclass(molecule47,0.0028).
f1_ring(molecule47,1).
f2_aromaticring(molecule47,1).
f3_phenolicring(molecule47,1).
f4_heteroatom(molecule47,0).
f5_phenol3nphenyl(molecule47,0).
f6_otherkeyfeatures(molecule47,0).
logp(molecule47,3.92).
number_of_atoms(molecule48,11).
number_of_bonds(molecule48,11).
number_of_atom_lists(molecule48,0).
has_binding_with(atom_48_1,atom_48_2).
first_bound_atom(bond947,atom_48_1).
second_bound_atom(bond947,atom_48_2).
single_bond(bond947).
non_stereo_bond(bond947).
either_ring_or_chain_topology(bond947).
unmarked(bond947).
has_binding_with(atom_48_1,atom_48_9).
first_bound_atom(bond948,atom_48_1).
second_bound_atom(bond948,atom_48_9).
single_bond(bond948).
non_stereo_bond(bond948).
either_ring_or_chain_topology(bond948).
unmarked(bond948).
has_binding_with(atom_48_1,atom_48_10).
first_bound_atom(bond949,atom_48_1).
second_bound_atom(bond949,atom_48_10).
single_bond(bond949).
non_stereo_bond(bond949).
either_ring_or_chain_topology(bond949).
unmarked(bond949).
has_binding_with(atom_48_1,atom_48_11).
first_bound_atom(bond950,atom_48_1).
second_bound_atom(bond950,atom_48_11).
single_bond(bond950).
non_stereo_bond(bond950).
either_ring_or_chain_topology(bond950).
unmarked(bond950).
has_binding_with(atom_48_2,atom_48_3).
first_bound_atom(bond951,atom_48_2).
second_bound_atom(bond951,atom_48_3).
double_bond(bond951).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond951).
either_ring_or_chain_topology(bond951).
unmarked(bond951).
has_binding_with(atom_48_2,atom_48_8).
first_bound_atom(bond952,atom_48_2).
second_bound_atom(bond952,atom_48_8).
single_bond(bond952).
non_stereo_bond(bond952).
either_ring_or_chain_topology(bond952).
unmarked(bond952).
has_binding_with(atom_48_3,atom_48_4).
first_bound_atom(bond953,atom_48_3).
second_bound_atom(bond953,atom_48_4).
single_bond(bond953).
non_stereo_bond(bond953).
either_ring_or_chain_topology(bond953).
unmarked(bond953).
has_binding_with(atom_48_4,atom_48_5).
first_bound_atom(bond954,atom_48_4).
second_bound_atom(bond954,atom_48_5).
double_bond(bond954).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond954).
either_ring_or_chain_topology(bond954).
unmarked(bond954).
has_binding_with(atom_48_5,atom_48_6).
first_bound_atom(bond955,atom_48_5).
second_bound_atom(bond955,atom_48_6).
single_bond(bond955).
non_stereo_bond(bond955).
either_ring_or_chain_topology(bond955).
unmarked(bond955).
has_binding_with(atom_48_5,atom_48_7).
first_bound_atom(bond956,atom_48_5).
second_bound_atom(bond956,atom_48_7).
single_bond(bond956).
non_stereo_bond(bond956).
either_ring_or_chain_topology(bond956).
unmarked(bond956).
has_binding_with(atom_48_7,atom_48_8).
first_bound_atom(bond957,atom_48_7).
second_bound_atom(bond957,atom_48_8).
double_bond(bond957).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond957).
either_ring_or_chain_topology(bond957).
unmarked(bond957).
is_atom(atom_48_1).
atom_number(molecule48,atom_48_1,1).
atom_coordinate_x(atom_48_1,5.3217).
atom_coordinate_y(atom_48_1,-1.3304).
atom_coordinate_z(atom_48_1,0.0000).
atom_symbol(atom_48_1,c).
mass_difference(atom_48_1,0).
charge(atom_48_1,0).
atom_atom_mapping_number(atom_48_1,0).
is_atom(atom_48_2).
atom_number(molecule48,atom_48_2,2).
atom_coordinate_x(atom_48_2,3.9913).
atom_coordinate_y(atom_48_2,-1.3304).
atom_coordinate_z(atom_48_2,0.0000).
atom_symbol(atom_48_2,c).
mass_difference(atom_48_2,0).
charge(atom_48_2,0).
atom_atom_mapping_number(atom_48_2,0).
is_atom(atom_48_3).
atom_number(molecule48,atom_48_3,3).
atom_coordinate_x(atom_48_3,3.3261).
atom_coordinate_y(atom_48_3,-2.4813).
atom_coordinate_z(atom_48_3,0.0000).
atom_symbol(atom_48_3,c).
mass_difference(atom_48_3,0).
charge(atom_48_3,0).
atom_atom_mapping_number(atom_48_3,0).
is_atom(atom_48_4).
atom_number(molecule48,atom_48_4,4).
atom_coordinate_x(atom_48_4,1.9956).
atom_coordinate_y(atom_48_4,-2.4813).
atom_coordinate_z(atom_48_4,0.0000).
atom_symbol(atom_48_4,c).
mass_difference(atom_48_4,0).
charge(atom_48_4,0).
atom_atom_mapping_number(atom_48_4,0).
is_atom(atom_48_5).
atom_number(molecule48,atom_48_5,5).
atom_coordinate_x(atom_48_5,1.3304).
atom_coordinate_y(atom_48_5,-1.3304).
atom_coordinate_z(atom_48_5,0.0000).
atom_symbol(atom_48_5,c).
mass_difference(atom_48_5,0).
charge(atom_48_5,0).
atom_atom_mapping_number(atom_48_5,0).
is_atom(atom_48_6).
atom_number(molecule48,atom_48_6,6).
atom_coordinate_x(atom_48_6,0.0000).
atom_coordinate_y(atom_48_6,-1.3304).
atom_coordinate_z(atom_48_6,0.0000).
atom_symbol(atom_48_6,o).
mass_difference(atom_48_6,0).
charge(atom_48_6,0).
atom_atom_mapping_number(atom_48_6,0).
is_atom(atom_48_7).
atom_number(molecule48,atom_48_7,7).
atom_coordinate_x(atom_48_7,1.9956).
atom_coordinate_y(atom_48_7,-0.1796).
atom_coordinate_z(atom_48_7,0.0000).
atom_symbol(atom_48_7,c).
mass_difference(atom_48_7,0).
charge(atom_48_7,0).
atom_atom_mapping_number(atom_48_7,0).
is_atom(atom_48_8).
atom_number(molecule48,atom_48_8,8).
atom_coordinate_x(atom_48_8,3.3261).
atom_coordinate_y(atom_48_8,-0.1796).
atom_coordinate_z(atom_48_8,0.0000).
atom_symbol(atom_48_8,c).
mass_difference(atom_48_8,0).
charge(atom_48_8,0).
atom_atom_mapping_number(atom_48_8,0).
is_atom(atom_48_9).
atom_number(molecule48,atom_48_9,9).
atom_coordinate_x(atom_48_9,5.3217).
atom_coordinate_y(atom_48_9,0.0000).
atom_coordinate_z(atom_48_9,0.0000).
atom_symbol(atom_48_9,c).
mass_difference(atom_48_9,0).
charge(atom_48_9,0).
atom_atom_mapping_number(atom_48_9,0).
is_atom(atom_48_10).
atom_number(molecule48,atom_48_10,10).
atom_coordinate_x(atom_48_10,6.6521).
atom_coordinate_y(atom_48_10,-1.3304).
atom_coordinate_z(atom_48_10,0.0000).
atom_symbol(atom_48_10,c).
mass_difference(atom_48_10,0).
charge(atom_48_10,0).
atom_atom_mapping_number(atom_48_10,0).
is_atom(atom_48_11).
atom_number(molecule48,atom_48_11,11).
atom_coordinate_x(atom_48_11,5.3217).
atom_coordinate_y(atom_48_11,-2.6609).
atom_coordinate_z(atom_48_11,0.0000).
atom_symbol(atom_48_11,c).
mass_difference(atom_48_11,0).
charge(atom_48_11,0).
atom_atom_mapping_number(atom_48_11,0).
dsstox_rid(molecule48,22355).
dsstox_cid(molecule48,221).
dsstox_generic_sid(molecule48,20221).
% const7b503d23e9d73cc17eb63a41b2433dea35cd17ea7e6e7caf10d8266b --> 48_NCTRER_v4b
dsstox_fileid(molecule48,const7b503d23e9d73cc17eb63a41b2433dea35cd17ea7e6e7caf10d8266b).
structure_formula(molecule48,c10h14o).
structure_molecularweight(molecule48,150.2176).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule48,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule48,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule48,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% conste016b2e3316f48d31cab073a9611612cc6c7d85108cd39645623e5e8 --> 4-tert-butylphenol
testsubstance_chemicalname(molecule48,conste016b2e3316f48d31cab073a9611612cc6c7d85108cd39645623e5e8).
% const78ad1861c5db88ef0488b3f78cfbbcc15e8142e7982c7c748a8884bc --> 98-54-4
testsubstance_casrn(molecule48,const78ad1861c5db88ef0488b3f78cfbbcc15e8142e7982c7c748a8884bc).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule48,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const441799bc9514e93e673794e160fb6016c09f56ee3f612c0e76e72f58 --> 4-(1,1-dimethylethyl)phenol
structure_chemicalname_iupac(molecule48,const441799bc9514e93e673794e160fb6016c09f56ee3f612c0e76e72f58).
% const79db788109b748824702c1fc99fde6f13c2e3d876374893d8d629333 --> C(C1=CC=C(O)C=C1)(C)(C)C
structure_smiles(molecule48,const79db788109b748824702c1fc99fde6f13c2e3d876374893d8d629333).
% const79db788109b748824702c1fc99fde6f13c2e3d876374893d8d629333 --> C(C1=CC=C(O)C=C1)(C)(C)C
structure_parent_smiles(molecule48,const79db788109b748824702c1fc99fde6f13c2e3d876374893d8d629333).
% const8b85f4888a9a6f620457ae336b64a126a5dc18eb2d7127e99dae9b0c --> InChI=1/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
structure_inchi(molecule48,const8b85f4888a9a6f620457ae336b64a126a5dc18eb2d7127e99dae9b0c).
% constd2466792fa9692a61eca74a8156f616c6c3fc354ef5e197c9cfc56c7 --> QHPQWRBYOIRBIT-UHFFFAOYAM
structure_inchikey(molecule48,constd2466792fa9692a61eca74a8156f616c6c3fc354ef5e197c9cfc56c7).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule48,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule48,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule48,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule48,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule48,0.00024).
log_er_rba(molecule48,-3.61).
mean_er_rba_chemclass(molecule48,0.00088).
f1_ring(molecule48,1).
f2_aromaticring(molecule48,1).
f3_phenolicring(molecule48,1).
f4_heteroatom(molecule48,0).
f5_phenol3nphenyl(molecule48,0).
f6_otherkeyfeatures(molecule48,0).
logp(molecule48,3.42).
number_of_atoms(molecule49,14).
number_of_bonds(molecule49,14).
number_of_atom_lists(molecule49,0).
has_binding_with(atom_49_1,atom_49_2).
first_bound_atom(bond958,atom_49_1).
second_bound_atom(bond958,atom_49_2).
single_bond(bond958).
non_stereo_bond(bond958).
either_ring_or_chain_topology(bond958).
unmarked(bond958).
has_binding_with(atom_49_2,atom_49_3).
first_bound_atom(bond959,atom_49_2).
second_bound_atom(bond959,atom_49_3).
double_bond(bond959).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond959).
either_ring_or_chain_topology(bond959).
unmarked(bond959).
has_binding_with(atom_49_2,atom_49_7).
first_bound_atom(bond960,atom_49_2).
second_bound_atom(bond960,atom_49_7).
single_bond(bond960).
non_stereo_bond(bond960).
either_ring_or_chain_topology(bond960).
unmarked(bond960).
has_binding_with(atom_49_3,atom_49_4).
first_bound_atom(bond961,atom_49_3).
second_bound_atom(bond961,atom_49_4).
single_bond(bond961).
non_stereo_bond(bond961).
either_ring_or_chain_topology(bond961).
unmarked(bond961).
has_binding_with(atom_49_4,atom_49_5).
first_bound_atom(bond962,atom_49_4).
second_bound_atom(bond962,atom_49_5).
double_bond(bond962).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond962).
either_ring_or_chain_topology(bond962).
unmarked(bond962).
has_binding_with(atom_49_4,atom_49_12).
first_bound_atom(bond963,atom_49_4).
second_bound_atom(bond963,atom_49_12).
single_bond(bond963).
non_stereo_bond(bond963).
either_ring_or_chain_topology(bond963).
unmarked(bond963).
has_binding_with(atom_49_5,atom_49_6).
first_bound_atom(bond964,atom_49_5).
second_bound_atom(bond964,atom_49_6).
single_bond(bond964).
non_stereo_bond(bond964).
either_ring_or_chain_topology(bond964).
unmarked(bond964).
has_binding_with(atom_49_6,atom_49_7).
first_bound_atom(bond965,atom_49_6).
second_bound_atom(bond965,atom_49_7).
double_bond(bond965).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond965).
either_ring_or_chain_topology(bond965).
unmarked(bond965).
has_binding_with(atom_49_6,atom_49_8).
first_bound_atom(bond966,atom_49_6).
second_bound_atom(bond966,atom_49_8).
single_bond(bond966).
non_stereo_bond(bond966).
either_ring_or_chain_topology(bond966).
unmarked(bond966).
has_binding_with(atom_49_8,atom_49_9).
first_bound_atom(bond967,atom_49_8).
second_bound_atom(bond967,atom_49_9).
single_bond(bond967).
non_stereo_bond(bond967).
either_ring_or_chain_topology(bond967).
unmarked(bond967).
has_binding_with(atom_49_9,atom_49_10).
first_bound_atom(bond968,atom_49_9).
second_bound_atom(bond968,atom_49_10).
single_bond(bond968).
non_stereo_bond(bond968).
either_ring_or_chain_topology(bond968).
unmarked(bond968).
has_binding_with(atom_49_9,atom_49_11).
first_bound_atom(bond969,atom_49_9).
second_bound_atom(bond969,atom_49_11).
single_bond(bond969).
non_stereo_bond(bond969).
either_ring_or_chain_topology(bond969).
unmarked(bond969).
has_binding_with(atom_49_12,atom_49_13).
first_bound_atom(bond970,atom_49_12).
second_bound_atom(bond970,atom_49_13).
single_bond(bond970).
non_stereo_bond(bond970).
either_ring_or_chain_topology(bond970).
unmarked(bond970).
has_binding_with(atom_49_13,atom_49_14).
first_bound_atom(bond971,atom_49_13).
second_bound_atom(bond971,atom_49_14).
single_bond(bond971).
non_stereo_bond(bond971).
either_ring_or_chain_topology(bond971).
unmarked(bond971).
is_atom(atom_49_1).
atom_number(molecule49,atom_49_1,1).
atom_coordinate_x(atom_49_1,5.9846).
atom_coordinate_y(atom_49_1,0.0000).
atom_coordinate_z(atom_49_1,0.0000).
atom_symbol(atom_49_1,cl).
mass_difference(atom_49_1,0).
charge(atom_49_1,0).
atom_atom_mapping_number(atom_49_1,0).
is_atom(atom_49_2).
atom_number(molecule49,atom_49_2,2).
atom_coordinate_x(atom_49_2,5.3223).
atom_coordinate_y(atom_49_2,-1.1570).
atom_coordinate_z(atom_49_2,0.0000).
atom_symbol(atom_49_2,c).
mass_difference(atom_49_2,0).
charge(atom_49_2,0).
atom_atom_mapping_number(atom_49_2,0).
is_atom(atom_49_3).
atom_number(molecule49,atom_49_3,3).
atom_coordinate_x(atom_49_3,5.9846).
atom_coordinate_y(atom_49_3,-2.3061).
atom_coordinate_z(atom_49_3,0.0000).
atom_symbol(atom_49_3,n).
mass_difference(atom_49_3,0).
charge(atom_49_3,0).
atom_atom_mapping_number(atom_49_3,0).
is_atom(atom_49_4).
atom_number(molecule49,atom_49_4,4).
atom_coordinate_x(atom_49_4,5.3223).
atom_coordinate_y(atom_49_4,-3.4551).
atom_coordinate_z(atom_49_4,0.0000).
atom_symbol(atom_49_4,c).
mass_difference(atom_49_4,0).
charge(atom_49_4,0).
atom_atom_mapping_number(atom_49_4,0).
is_atom(atom_49_5).
atom_number(molecule49,atom_49_5,5).
atom_coordinate_x(atom_49_5,3.9898).
atom_coordinate_y(atom_49_5,-3.4551).
atom_coordinate_z(atom_49_5,0.0000).
atom_symbol(atom_49_5,n).
mass_difference(atom_49_5,0).
charge(atom_49_5,0).
atom_atom_mapping_number(atom_49_5,0).
is_atom(atom_49_6).
atom_number(molecule49,atom_49_6,6).
atom_coordinate_x(atom_49_6,3.3275).
atom_coordinate_y(atom_49_6,-2.3061).
atom_coordinate_z(atom_49_6,0.0000).
atom_symbol(atom_49_6,c).
mass_difference(atom_49_6,0).
charge(atom_49_6,0).
atom_atom_mapping_number(atom_49_6,0).
is_atom(atom_49_7).
atom_number(molecule49,atom_49_7,7).
atom_coordinate_x(atom_49_7,3.9898).
atom_coordinate_y(atom_49_7,-1.1570).
atom_coordinate_z(atom_49_7,0.0000).
atom_symbol(atom_49_7,n).
mass_difference(atom_49_7,0).
charge(atom_49_7,0).
atom_atom_mapping_number(atom_49_7,0).
is_atom(atom_49_8).
atom_number(molecule49,atom_49_8,8).
atom_coordinate_x(atom_49_8,1.9949).
atom_coordinate_y(atom_49_8,-2.3061).
atom_coordinate_z(atom_49_8,0.0000).
atom_symbol(atom_49_8,n).
mass_difference(atom_49_8,0).
charge(atom_49_8,0).
atom_atom_mapping_number(atom_49_8,0).
is_atom(atom_49_9).
atom_number(molecule49,atom_49_9,9).
atom_coordinate_x(atom_49_9,1.3326).
atom_coordinate_y(atom_49_9,-3.4551).
atom_coordinate_z(atom_49_9,0.0000).
atom_symbol(atom_49_9,c).
mass_difference(atom_49_9,0).
charge(atom_49_9,0).
atom_atom_mapping_number(atom_49_9,0).
is_atom(atom_49_10).
atom_number(molecule49,atom_49_10,10).
atom_coordinate_x(atom_49_10,1.9949).
atom_coordinate_y(atom_49_10,-4.6122).
atom_coordinate_z(atom_49_10,0.0000).
atom_symbol(atom_49_10,c).
mass_difference(atom_49_10,0).
charge(atom_49_10,0).
atom_atom_mapping_number(atom_49_10,0).
is_atom(atom_49_11).
atom_number(molecule49,atom_49_11,11).
atom_coordinate_x(atom_49_11,0.0000).
atom_coordinate_y(atom_49_11,-3.4551).
atom_coordinate_z(atom_49_11,0.0000).
atom_symbol(atom_49_11,c).
mass_difference(atom_49_11,0).
charge(atom_49_11,0).
atom_atom_mapping_number(atom_49_11,0).
is_atom(atom_49_12).
atom_number(molecule49,atom_49_12,12).
atom_coordinate_x(atom_49_12,5.9846).
atom_coordinate_y(atom_49_12,-4.6122).
atom_coordinate_z(atom_49_12,0.0000).
atom_symbol(atom_49_12,n).
mass_difference(atom_49_12,0).
charge(atom_49_12,0).
atom_atom_mapping_number(atom_49_12,0).
is_atom(atom_49_13).
atom_number(molecule49,atom_49_13,13).
atom_coordinate_x(atom_49_13,7.3172).
atom_coordinate_y(atom_49_13,-4.6122).
atom_coordinate_z(atom_49_13,0.0000).
atom_symbol(atom_49_13,c).
mass_difference(atom_49_13,0).
charge(atom_49_13,0).
atom_atom_mapping_number(atom_49_13,0).
is_atom(atom_49_14).
atom_number(molecule49,atom_49_14,14).
atom_coordinate_x(atom_49_14,7.9795).
atom_coordinate_y(atom_49_14,-5.7612).
atom_coordinate_z(atom_49_14,0.0000).
atom_symbol(atom_49_14,c).
mass_difference(atom_49_14,0).
charge(atom_49_14,0).
atom_atom_mapping_number(atom_49_14,0).
dsstox_rid(molecule49,22356).
dsstox_cid(molecule49,112).
dsstox_generic_sid(molecule49,20112).
% constbb16fec91cc8911711d9083414d62cf3578741b53a2c4e94ed082131 --> 49_NCTRER_v4b
dsstox_fileid(molecule49,constbb16fec91cc8911711d9083414d62cf3578741b53a2c4e94ed082131).
structure_formula(molecule49,c8h14cln5).
structure_molecularweight(molecule49,215.6833).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule49,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule49,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule49,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule49,atrazine).
% constd7c9bba69e505786273a8f986b0bac883ba308fa095f3db86719d7f3 --> 1912-24-9
testsubstance_casrn(molecule49,constd7c9bba69e505786273a8f986b0bac883ba308fa095f3db86719d7f3).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule49,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constb150dd32fc5f84b0233a84b2ed94724c3d4d38ad69a221d72d06b227 --> 6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine
structure_chemicalname_iupac(molecule49,constb150dd32fc5f84b0233a84b2ed94724c3d4d38ad69a221d72d06b227).
% const7805be7ead4a9a8e400e07069f8e0e07047abd20bf8cd0e72ef78aad --> ClC1=NC(=NC(=N1)NC(C)C)NCC
structure_smiles(molecule49,const7805be7ead4a9a8e400e07069f8e0e07047abd20bf8cd0e72ef78aad).
% const7805be7ead4a9a8e400e07069f8e0e07047abd20bf8cd0e72ef78aad --> ClC1=NC(=NC(=N1)NC(C)C)NCC
structure_parent_smiles(molecule49,const7805be7ead4a9a8e400e07069f8e0e07047abd20bf8cd0e72ef78aad).
% const7b6a6f68c8a491e8e661004ec055f1532142cb8d9f0771d6f923a139 --> InChI=1/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)/f/h10-11H
structure_inchi(molecule49,const7b6a6f68c8a491e8e661004ec055f1532142cb8d9f0771d6f923a139).
% constac5ebeb661bbde3297e38839f9bd135b167944036378842ad272d866 --> MXWJVTOOROXGIU-PZWAIHAUCQ
structure_inchikey(molecule49,constac5ebeb661bbde3297e38839f9bd135b167944036378842ad272d866).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule49,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule49,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule49,rat).
chemclass_erb(molecule49,misc).
er_rba(molecule49,0).
log_er_rba(molecule49,-10000).
f1_ring(molecule49,1).
f2_aromaticring(molecule49,1).
f3_phenolicring(molecule49,0).
f4_heteroatom(molecule49,0).
f5_phenol3nphenyl(molecule49,0).
f6_otherkeyfeatures(molecule49,0).
logp(molecule49,2.82).
number_of_atoms(molecule50,19).
number_of_bonds(molecule50,21).
number_of_atom_lists(molecule50,0).
has_binding_with(atom_50_1,atom_50_2).
first_bound_atom(bond972,atom_50_1).
second_bound_atom(bond972,atom_50_2).
single_bond(bond972).
non_stereo_bond(bond972).
either_ring_or_chain_topology(bond972).
unmarked(bond972).
has_binding_with(atom_50_1,atom_50_3).
first_bound_atom(bond973,atom_50_1).
second_bound_atom(bond973,atom_50_3).
single_bond(bond973).
non_stereo_bond(bond973).
either_ring_or_chain_topology(bond973).
unmarked(bond973).
has_binding_with(atom_50_2,atom_50_4).
first_bound_atom(bond974,atom_50_2).
second_bound_atom(bond974,atom_50_4).
single_bond(bond974).
non_stereo_bond(bond974).
either_ring_or_chain_topology(bond974).
unmarked(bond974).
has_binding_with(atom_50_2,atom_50_8).
first_bound_atom(bond975,atom_50_2).
second_bound_atom(bond975,atom_50_8).
double_bond(bond975).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond975).
either_ring_or_chain_topology(bond975).
unmarked(bond975).
has_binding_with(atom_50_3,atom_50_5).
first_bound_atom(bond976,atom_50_3).
second_bound_atom(bond976,atom_50_5).
single_bond(bond976).
non_stereo_bond(bond976).
either_ring_or_chain_topology(bond976).
unmarked(bond976).
has_binding_with(atom_50_4,atom_50_7).
first_bound_atom(bond977,atom_50_4).
second_bound_atom(bond977,atom_50_7).
single_bond(bond977).
non_stereo_bond(bond977).
either_ring_or_chain_topology(bond977).
unmarked(bond977).
has_binding_with(atom_50_5,atom_50_6).
first_bound_atom(bond978,atom_50_5).
second_bound_atom(bond978,atom_50_6).
single_bond(bond978).
non_stereo_bond(bond978).
either_ring_or_chain_topology(bond978).
unmarked(bond978).
has_binding_with(atom_50_5,atom_50_9).
first_bound_atom(bond979,atom_50_5).
second_bound_atom(bond979,atom_50_9).
single_bond(bond979).
non_stereo_bond(bond979).
either_ring_or_chain_topology(bond979).
unmarked(bond979).
has_binding_with(atom_50_6,atom_50_7).
first_bound_atom(bond980,atom_50_6).
second_bound_atom(bond980,atom_50_7).
single_bond(bond980).
non_stereo_bond(bond980).
either_ring_or_chain_topology(bond980).
unmarked(bond980).
has_binding_with(atom_50_6,atom_50_10).
first_bound_atom(bond981,atom_50_6).
second_bound_atom(bond981,atom_50_10).
single_bond(bond981).
non_stereo_bond(bond981).
either_ring_or_chain_topology(bond981).
unmarked(bond981).
has_binding_with(atom_50_9,atom_50_11).
first_bound_atom(bond982,atom_50_9).
second_bound_atom(bond982,atom_50_11).
single_bond(bond982).
non_stereo_bond(bond982).
either_ring_or_chain_topology(bond982).
unmarked(bond982).
has_binding_with(atom_50_9,atom_50_13).
first_bound_atom(bond983,atom_50_9).
second_bound_atom(bond983,atom_50_13).
single_bond(bond983).
non_stereo_bond(bond983).
either_ring_or_chain_topology(bond983).
unmarked(bond983).
has_binding_with(atom_50_9,atom_50_16).
first_bound_atom(bond984,atom_50_9).
second_bound_atom(bond984,atom_50_16).
single_bond(bond984).
non_stereo_bond(bond984).
either_ring_or_chain_topology(bond984).
unmarked(bond984).
has_binding_with(atom_50_10,atom_50_12).
first_bound_atom(bond985,atom_50_10).
second_bound_atom(bond985,atom_50_12).
single_bond(bond985).
non_stereo_bond(bond985).
either_ring_or_chain_topology(bond985).
unmarked(bond985).
has_binding_with(atom_50_10,atom_50_13).
first_bound_atom(bond986,atom_50_10).
second_bound_atom(bond986,atom_50_13).
single_bond(bond986).
non_stereo_bond(bond986).
either_ring_or_chain_topology(bond986).
unmarked(bond986).
has_binding_with(atom_50_10,atom_50_17).
first_bound_atom(bond987,atom_50_10).
second_bound_atom(bond987,atom_50_17).
single_bond(bond987).
non_stereo_bond(bond987).
either_ring_or_chain_topology(bond987).
unmarked(bond987).
has_binding_with(atom_50_11,atom_50_12).
first_bound_atom(bond988,atom_50_11).
second_bound_atom(bond988,atom_50_12).
double_bond(bond988).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond988).
either_ring_or_chain_topology(bond988).
unmarked(bond988).
has_binding_with(atom_50_11,atom_50_14).
first_bound_atom(bond989,atom_50_11).
second_bound_atom(bond989,atom_50_14).
single_bond(bond989).
non_stereo_bond(bond989).
either_ring_or_chain_topology(bond989).
unmarked(bond989).
has_binding_with(atom_50_12,atom_50_15).
first_bound_atom(bond990,atom_50_12).
second_bound_atom(bond990,atom_50_15).
single_bond(bond990).
non_stereo_bond(bond990).
either_ring_or_chain_topology(bond990).
unmarked(bond990).
has_binding_with(atom_50_13,atom_50_18).
first_bound_atom(bond991,atom_50_13).
second_bound_atom(bond991,atom_50_18).
single_bond(bond991).
non_stereo_bond(bond991).
either_ring_or_chain_topology(bond991).
unmarked(bond991).
has_binding_with(atom_50_13,atom_50_19).
first_bound_atom(bond992,atom_50_13).
second_bound_atom(bond992,atom_50_19).
single_bond(bond992).
non_stereo_bond(bond992).
either_ring_or_chain_topology(bond992).
unmarked(bond992).
is_atom(atom_50_1).
atom_number(molecule50,atom_50_1,1).
atom_coordinate_x(atom_50_1,1.8155).
atom_coordinate_y(atom_50_1,-4.4809).
atom_coordinate_z(atom_50_1,0.0000).
atom_symbol(atom_50_1,o).
mass_difference(atom_50_1,0).
charge(atom_50_1,0).
atom_atom_mapping_number(atom_50_1,0).
is_atom(atom_50_2).
atom_number(molecule50,atom_50_2,2).
atom_coordinate_x(atom_50_2,1.2461).
atom_coordinate_y(atom_50_2,-3.4329).
atom_coordinate_z(atom_50_2,0.0000).
atom_symbol(atom_50_2,s).
mass_difference(atom_50_2,0).
charge(atom_50_2,0).
atom_atom_mapping_number(atom_50_2,0).
is_atom(atom_50_3).
atom_number(molecule50,atom_50_3,3).
atom_coordinate_x(atom_50_3,2.9873).
atom_coordinate_y(atom_50_3,-4.6872).
atom_coordinate_z(atom_50_3,0.0000).
atom_symbol(atom_50_3,c).
mass_difference(atom_50_3,0).
charge(atom_50_3,0).
atom_atom_mapping_number(atom_50_3,0).
is_atom(atom_50_4).
atom_number(molecule50,atom_50_4,4).
atom_coordinate_x(atom_50_4,1.7082).
atom_coordinate_y(atom_50_4,-2.3436).
atom_coordinate_z(atom_50_4,0.0000).
atom_symbol(atom_50_4,o).
mass_difference(atom_50_4,0).
charge(atom_50_4,0).
atom_atom_mapping_number(atom_50_4,0).
is_atom(atom_50_5).
atom_number(molecule50,atom_50_5,5).
atom_coordinate_x(atom_50_5,3.8703).
atom_coordinate_y(atom_50_5,-3.9033).
atom_coordinate_z(atom_50_5,0.0000).
atom_symbol(atom_50_5,c).
mass_difference(atom_50_5,0).
charge(atom_50_5,0).
atom_atom_mapping_number(atom_50_5,0).
is_atom(atom_50_6).
atom_number(molecule50,atom_50_6,6).
atom_coordinate_x(atom_50_6,3.8208).
atom_coordinate_y(atom_50_6,-2.7150).
atom_coordinate_z(atom_50_6,0.0000).
atom_symbol(atom_50_6,c).
mass_difference(atom_50_6,0).
charge(atom_50_6,0).
atom_atom_mapping_number(atom_50_6,0).
is_atom(atom_50_7).
atom_number(molecule50,atom_50_7,7).
atom_coordinate_x(atom_50_7,2.8552).
atom_coordinate_y(atom_50_7,-2.0218).
atom_coordinate_z(atom_50_7,0.0000).
atom_symbol(atom_50_7,c).
mass_difference(atom_50_7,0).
charge(atom_50_7,0).
atom_atom_mapping_number(atom_50_7,0).
is_atom(atom_50_8).
atom_number(molecule50,atom_50_8,8).
atom_coordinate_x(atom_50_8,0.0000).
atom_coordinate_y(atom_50_8,-3.2101).
atom_coordinate_z(atom_50_8,0.0000).
atom_symbol(atom_50_8,o).
mass_difference(atom_50_8,0).
charge(atom_50_8,0).
atom_atom_mapping_number(atom_50_8,0).
is_atom(atom_50_9).
atom_number(molecule50,atom_50_9,9).
atom_coordinate_x(atom_50_9,5.3639).
atom_coordinate_y(atom_50_9,-3.2101).
atom_coordinate_z(atom_50_9,0.0000).
atom_symbol(atom_50_9,c).
mass_difference(atom_50_9,0).
charge(atom_50_9,0).
atom_atom_mapping_number(atom_50_9,0).
is_atom(atom_50_10).
atom_number(molecule50,atom_50_10,10).
atom_coordinate_x(atom_50_10,5.5124).
atom_coordinate_y(atom_50_10,-1.9062).
atom_coordinate_z(atom_50_10,0.0000).
atom_symbol(atom_50_10,c).
mass_difference(atom_50_10,0).
charge(atom_50_10,0).
atom_atom_mapping_number(atom_50_10,0).
is_atom(atom_50_11).
atom_number(molecule50,atom_50_11,11).
atom_coordinate_x(atom_50_11,6.9483).
atom_coordinate_y(atom_50_11,-3.8455).
atom_coordinate_z(atom_50_11,0.0000).
atom_symbol(atom_50_11,c).
mass_difference(atom_50_11,0).
charge(atom_50_11,0).
atom_atom_mapping_number(atom_50_11,0).
is_atom(atom_50_12).
atom_number(molecule50,atom_50_12,12).
atom_coordinate_x(atom_50_12,7.2206).
atom_coordinate_y(atom_50_12,-2.5417).
atom_coordinate_z(atom_50_12,0.0000).
atom_symbol(atom_50_12,c).
mass_difference(atom_50_12,0).
charge(atom_50_12,0).
atom_atom_mapping_number(atom_50_12,0).
is_atom(atom_50_13).
atom_number(molecule50,atom_50_13,13).
atom_coordinate_x(atom_50_13,4.6377).
atom_coordinate_y(atom_50_13,-0.7509).
atom_coordinate_z(atom_50_13,0.0000).
atom_symbol(atom_50_13,c).
mass_difference(atom_50_13,0).
charge(atom_50_13,0).
atom_atom_mapping_number(atom_50_13,0).
is_atom(atom_50_14).
atom_number(molecule50,atom_50_14,14).
atom_coordinate_x(atom_50_14,7.4517).
atom_coordinate_y(atom_50_14,-4.5965).
atom_coordinate_z(atom_50_14,0.0000).
atom_symbol(atom_50_14,cl).
mass_difference(atom_50_14,0).
charge(atom_50_14,0).
atom_atom_mapping_number(atom_50_14,0).
is_atom(atom_50_15).
atom_number(molecule50,atom_50_15,15).
atom_coordinate_x(atom_50_15,8.2522).
atom_coordinate_y(atom_50_15,-2.1373).
atom_coordinate_z(atom_50_15,0.0000).
atom_symbol(atom_50_15,cl).
mass_difference(atom_50_15,0).
charge(atom_50_15,0).
atom_atom_mapping_number(atom_50_15,0).
is_atom(atom_50_16).
atom_number(molecule50,atom_50_16,16).
atom_coordinate_x(atom_50_16,4.9100).
atom_coordinate_y(atom_50_16,-4.1013).
atom_coordinate_z(atom_50_16,0.0000).
atom_symbol(atom_50_16,cl).
mass_difference(atom_50_16,0).
charge(atom_50_16,0).
atom_atom_mapping_number(atom_50_16,0).
is_atom(atom_50_17).
atom_number(molecule50,atom_50_17,17).
atom_coordinate_x(atom_50_17,6.3789).
atom_coordinate_y(atom_50_17,-1.3369).
atom_coordinate_z(atom_50_17,0.0000).
atom_symbol(atom_50_17,cl).
mass_difference(atom_50_17,0).
charge(atom_50_17,0).
atom_atom_mapping_number(atom_50_17,0).
is_atom(atom_50_18).
atom_number(molecule50,atom_50_18,18).
atom_coordinate_x(atom_50_18,5.1659).
atom_coordinate_y(atom_50_18,0.0000).
atom_coordinate_z(atom_50_18,0.0000).
atom_symbol(atom_50_18,cl).
mass_difference(atom_50_18,0).
charge(atom_50_18,0).
atom_atom_mapping_number(atom_50_18,0).
is_atom(atom_50_19).
atom_number(molecule50,atom_50_19,19).
atom_coordinate_x(atom_50_19,3.8785).
atom_coordinate_y(atom_50_19,-0.1238).
atom_coordinate_z(atom_50_19,0.0000).
atom_symbol(atom_50_19,cl).
mass_difference(atom_50_19,0).
charge(atom_50_19,0).
atom_atom_mapping_number(atom_50_19,0).
dsstox_rid(molecule50,22357).
dsstox_cid(molecule50,560).
dsstox_generic_sid(molecule50,22357).
% constb5457b9d92af7bd51eb5d1d626920328caa354db6870d26e33d484fa --> 50_NCTRER_v4b
dsstox_fileid(molecule50,constb5457b9d92af7bd51eb5d1d626920328caa354db6870d26e33d484fa).
structure_formula(molecule50,c9h6cl6o3s).
structure_molecularweight(molecule50,406.9226).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule50,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule50,parent).
% const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0 --> representative isomer in mixture
structure_shown(molecule50,const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0).
% constb09c51d4ec60a2a0386537ef84ba1dfeebd3005cf5f899e70f8b719d --> endosulfan, technical grade
testsubstance_chemicalname(molecule50,constb09c51d4ec60a2a0386537ef84ba1dfeebd3005cf5f899e70f8b719d).
% const0cd06d8f43fc18aae26ca340fbc0e13496ecf1d5b9bd289bb8ef92f0 --> 115-29-7
testsubstance_casrn(molecule50,const0cd06d8f43fc18aae26ca340fbc0e13496ecf1d5b9bd289bb8ef92f0).
% const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5 --> mixture or formulation
testsubstance_description(molecule50,const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5).
% const486b9134c0135893d8e44aa798c3bcc6b312cfe38c209e5c68a712ca --> mixture of alpha- [959-98-8] and beta-endosulfan [33213-65-9], structure shown alpha-, stereochem
chemicalnote(molecule50,const486b9134c0135893d8e44aa798c3bcc6b312cfe38c209e5c68a712ca).
% const1767b3b88d1e4118c783a73ca18776cdcf041d4670b45edbbd50c9fa --> 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-6,9-methano-2,4,3-benzodioxathiepine 3-oxide
structure_chemicalname_iupac(molecule50,const1767b3b88d1e4118c783a73ca18776cdcf041d4670b45edbbd50c9fa).
% const36a200b56b3e36b6830282fb290c7a9b79622333803f406a5bd85e76 --> Cl\C2=C(/Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl
structure_smiles(molecule50,const36a200b56b3e36b6830282fb290c7a9b79622333803f406a5bd85e76).
% const36a200b56b3e36b6830282fb290c7a9b79622333803f406a5bd85e76 --> Cl\C2=C(/Cl)C3(Cl)C1COS(=O)OCC1C2(Cl)C3(Cl)Cl
structure_parent_smiles(molecule50,const36a200b56b3e36b6830282fb290c7a9b79622333803f406a5bd85e76).
% const914118d9649ef54cf158955c78da762a93797873f1f4943d221d8139 --> InChI=1/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
structure_inchi(molecule50,const914118d9649ef54cf158955c78da762a93797873f1f4943d221d8139).
% const36b892c5aaf96403f87af20592bfb47335881cc54923fd2caa428dfe --> RDYMFSUJUZBWLH-UHFFFAOYAH
structure_inchikey(molecule50,const36b892c5aaf96403f87af20592bfb47335881cc54923fd2caa428dfe).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule50,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule50,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule50,rat).
chemclass_erb(molecule50,misc).
er_rba(molecule50,0).
log_er_rba(molecule50,-10000).
f1_ring(molecule50,1).
f2_aromaticring(molecule50,0).
f3_phenolicring(molecule50,0).
f4_heteroatom(molecule50,1).
f5_phenol3nphenyl(molecule50,0).
f6_otherkeyfeatures(molecule50,0).
logp(molecule50,3.5).
number_of_atoms(molecule51,21).
number_of_bonds(molecule51,25).
number_of_atom_lists(molecule51,0).
has_binding_with(atom_51_1,atom_51_3).
first_bound_atom(bond993,atom_51_1).
second_bound_atom(bond993,atom_51_3).
single_bond(bond993).
non_stereo_bond(bond993).
either_ring_or_chain_topology(bond993).
unmarked(bond993).
has_binding_with(atom_51_1,atom_51_5).
first_bound_atom(bond994,atom_51_1).
second_bound_atom(bond994,atom_51_5).
single_bond(bond994).
non_stereo_bond(bond994).
either_ring_or_chain_topology(bond994).
unmarked(bond994).
has_binding_with(atom_51_1,atom_51_7).
first_bound_atom(bond995,atom_51_1).
second_bound_atom(bond995,atom_51_7).
single_bond(bond995).
non_stereo_bond(bond995).
either_ring_or_chain_topology(bond995).
unmarked(bond995).
has_binding_with(atom_51_1,atom_51_15).
first_bound_atom(bond996,atom_51_1).
second_bound_atom(bond996,atom_51_15).
single_bond(bond996).
non_stereo_bond(bond996).
either_ring_or_chain_topology(bond996).
unmarked(bond996).
has_binding_with(atom_51_2,atom_51_7).
first_bound_atom(bond997,atom_51_2).
second_bound_atom(bond997,atom_51_7).
single_bond(bond997).
non_stereo_bond(bond997).
either_ring_or_chain_topology(bond997).
unmarked(bond997).
has_binding_with(atom_51_2,atom_51_4).
first_bound_atom(bond998,atom_51_2).
second_bound_atom(bond998,atom_51_4).
single_bond(bond998).
non_stereo_bond(bond998).
either_ring_or_chain_topology(bond998).
unmarked(bond998).
has_binding_with(atom_51_2,atom_51_13).
first_bound_atom(bond999,atom_51_2).
second_bound_atom(bond999,atom_51_13).
single_bond(bond999).
non_stereo_bond(bond999).
either_ring_or_chain_topology(bond999).
unmarked(bond999).
has_binding_with(atom_51_2,atom_51_5).
first_bound_atom(bond1000,atom_51_2).
second_bound_atom(bond1000,atom_51_5).
single_bond(bond1000).
non_stereo_bond(bond1000).
either_ring_or_chain_topology(bond1000).
unmarked(bond1000).
has_binding_with(atom_51_3,atom_51_6).
first_bound_atom(bond1001,atom_51_3).
second_bound_atom(bond1001,atom_51_6).
single_bond(bond1001).
non_stereo_bond(bond1001).
either_ring_or_chain_topology(bond1001).
unmarked(bond1001).
has_binding_with(atom_51_3,atom_51_8).
first_bound_atom(bond1002,atom_51_3).
second_bound_atom(bond1002,atom_51_8).
single_bond(bond1002).
non_stereo_bond(bond1002).
either_ring_or_chain_topology(bond1002).
unmarked(bond1002).
has_binding_with(atom_51_3,atom_51_12).
first_bound_atom(bond1003,atom_51_3).
second_bound_atom(bond1003,atom_51_12).
single_bond(bond1003).
non_stereo_bond(bond1003).
either_ring_or_chain_topology(bond1003).
unmarked(bond1003).
has_binding_with(atom_51_4,atom_51_14).
first_bound_atom(bond1004,atom_51_4).
second_bound_atom(bond1004,atom_51_14).
single_bond(bond1004).
non_stereo_bond(bond1004).
either_ring_or_chain_topology(bond1004).
unmarked(bond1004).
has_binding_with(atom_51_4,atom_51_8).
first_bound_atom(bond1005,atom_51_4).
second_bound_atom(bond1005,atom_51_8).
single_bond(bond1005).
non_stereo_bond(bond1005).
either_ring_or_chain_topology(bond1005).
unmarked(bond1005).
has_binding_with(atom_51_4,atom_51_6).
first_bound_atom(bond1006,atom_51_4).
second_bound_atom(bond1006,atom_51_6).
single_bond(bond1006).
non_stereo_bond(bond1006).
either_ring_or_chain_topology(bond1006).
unmarked(bond1006).
has_binding_with(atom_51_5,atom_51_9).
first_bound_atom(bond1007,atom_51_5).
second_bound_atom(bond1007,atom_51_9).
single_bond(bond1007).
non_stereo_bond(bond1007).
either_ring_or_chain_topology(bond1007).
unmarked(bond1007).
has_binding_with(atom_51_5,atom_51_16).
first_bound_atom(bond1008,atom_51_5).
second_bound_atom(bond1008,atom_51_16).
single_bond(bond1008).
non_stereo_bond(bond1008).
either_ring_or_chain_topology(bond1008).
unmarked(bond1008).
has_binding_with(atom_51_6,atom_51_17).
first_bound_atom(bond1009,atom_51_6).
second_bound_atom(bond1009,atom_51_17).
single_bond(bond1009).
non_stereo_bond(bond1009).
either_ring_or_chain_topology(bond1009).
unmarked(bond1009).
has_binding_with(atom_51_6,atom_51_9).
first_bound_atom(bond1010,atom_51_6).
second_bound_atom(bond1010,atom_51_9).
single_bond(bond1010).
non_stereo_bond(bond1010).
either_ring_or_chain_topology(bond1010).
unmarked(bond1010).
has_binding_with(atom_51_7,atom_51_10).
first_bound_atom(bond1011,atom_51_7).
second_bound_atom(bond1011,atom_51_10).
single_bond(bond1011).
non_stereo_bond(bond1011).
either_ring_or_chain_topology(bond1011).
unmarked(bond1011).
has_binding_with(atom_51_7,atom_51_18).
first_bound_atom(bond1012,atom_51_7).
second_bound_atom(bond1012,atom_51_18).
single_bond(bond1012).
non_stereo_bond(bond1012).
either_ring_or_chain_topology(bond1012).
unmarked(bond1012).
has_binding_with(atom_51_8,atom_51_19).
first_bound_atom(bond1013,atom_51_8).
second_bound_atom(bond1013,atom_51_19).
single_bond(bond1013).
non_stereo_bond(bond1013).
either_ring_or_chain_topology(bond1013).
unmarked(bond1013).
has_binding_with(atom_51_8,atom_51_10).
first_bound_atom(bond1014,atom_51_8).
second_bound_atom(bond1014,atom_51_10).
single_bond(bond1014).
non_stereo_bond(bond1014).
either_ring_or_chain_topology(bond1014).
unmarked(bond1014).
has_binding_with(atom_51_9,atom_51_20).
first_bound_atom(bond1015,atom_51_9).
second_bound_atom(bond1015,atom_51_20).
single_bond(bond1015).
non_stereo_bond(bond1015).
either_ring_or_chain_topology(bond1015).
unmarked(bond1015).
has_binding_with(atom_51_9,atom_51_21).
first_bound_atom(bond1016,atom_51_9).
second_bound_atom(bond1016,atom_51_21).
single_bond(bond1016).
non_stereo_bond(bond1016).
either_ring_or_chain_topology(bond1016).
unmarked(bond1016).
has_binding_with(atom_51_10,atom_51_11).
first_bound_atom(bond1017,atom_51_10).
second_bound_atom(bond1017,atom_51_11).
double_bond(bond1017).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1017).
either_ring_or_chain_topology(bond1017).
unmarked(bond1017).
is_atom(atom_51_1).
atom_number(molecule51,atom_51_1,1).
atom_coordinate_x(atom_51_1,3.0763).
atom_coordinate_y(atom_51_1,-2.1906).
atom_coordinate_z(atom_51_1,0.0000).
atom_symbol(atom_51_1,c).
mass_difference(atom_51_1,0).
charge(atom_51_1,0).
atom_atom_mapping_number(atom_51_1,0).
is_atom(atom_51_2).
atom_number(molecule51,atom_51_2,2).
atom_coordinate_x(atom_51_2,4.7125).
atom_coordinate_y(atom_51_2,-3.8741).
atom_coordinate_z(atom_51_2,0.0000).
atom_symbol(atom_51_2,c).
mass_difference(atom_51_2,0).
charge(atom_51_2,0).
atom_atom_mapping_number(atom_51_2,0).
is_atom(atom_51_3).
atom_number(molecule51,atom_51_3,3).
atom_coordinate_x(atom_51_3,2.0351).
atom_coordinate_y(atom_51_3,-1.4536).
atom_coordinate_z(atom_51_3,0.0000).
atom_symbol(atom_51_3,c).
mass_difference(atom_51_3,0).
charge(atom_51_3,0).
atom_atom_mapping_number(atom_51_3,0).
is_atom(atom_51_4).
atom_number(molecule51,atom_51_4,4).
atom_coordinate_x(atom_51_4,3.6781).
atom_coordinate_y(atom_51_4,-3.1304).
atom_coordinate_z(atom_51_4,0.0000).
atom_symbol(atom_51_4,c).
mass_difference(atom_51_4,0).
charge(atom_51_4,0).
atom_atom_mapping_number(atom_51_4,0).
is_atom(atom_51_5).
atom_number(molecule51,atom_51_5,5).
atom_coordinate_x(atom_51_5,4.7125).
atom_coordinate_y(atom_51_5,-2.1906).
atom_coordinate_z(atom_51_5,0.0000).
atom_symbol(atom_51_5,c).
mass_difference(atom_51_5,0).
charge(atom_51_5,0).
atom_atom_mapping_number(atom_51_5,0).
is_atom(atom_51_6).
atom_number(molecule51,atom_51_6,6).
atom_coordinate_x(atom_51_6,3.6781).
atom_coordinate_y(atom_51_6,-1.4536).
atom_coordinate_z(atom_51_6,0.0000).
atom_symbol(atom_51_6,c).
mass_difference(atom_51_6,0).
charge(atom_51_6,0).
atom_atom_mapping_number(atom_51_6,0).
is_atom(atom_51_7).
atom_number(molecule51,atom_51_7,7).
atom_coordinate_x(atom_51_7,3.0763).
atom_coordinate_y(atom_51_7,-3.8741).
atom_coordinate_z(atom_51_7,0.0000).
atom_symbol(atom_51_7,c).
mass_difference(atom_51_7,0).
charge(atom_51_7,0).
atom_atom_mapping_number(atom_51_7,0).
is_atom(atom_51_8).
atom_number(molecule51,atom_51_8,8).
atom_coordinate_x(atom_51_8,2.0351).
atom_coordinate_y(atom_51_8,-3.1304).
atom_coordinate_z(atom_51_8,0.0000).
atom_symbol(atom_51_8,c).
mass_difference(atom_51_8,0).
charge(atom_51_8,0).
atom_atom_mapping_number(atom_51_8,0).
is_atom(atom_51_9).
atom_number(molecule51,atom_51_9,9).
atom_coordinate_x(atom_51_9,5.8416).
atom_coordinate_y(atom_51_9,-1.1359).
atom_coordinate_z(atom_51_9,0.0000).
atom_symbol(atom_51_9,c).
mass_difference(atom_51_9,0).
charge(atom_51_9,0).
atom_atom_mapping_number(atom_51_9,0).
is_atom(atom_51_10).
atom_number(molecule51,atom_51_10,10).
atom_coordinate_x(atom_51_10,1.0818).
atom_coordinate_y(atom_51_10,-4.0837).
atom_coordinate_z(atom_51_10,0.0000).
atom_symbol(atom_51_10,c).
mass_difference(atom_51_10,0).
charge(atom_51_10,0).
atom_atom_mapping_number(atom_51_10,0).
is_atom(atom_51_11).
atom_number(molecule51,atom_51_11,11).
atom_coordinate_x(atom_51_11,0.0000).
atom_coordinate_y(atom_51_11,-4.7531).
atom_coordinate_z(atom_51_11,0.0000).
atom_symbol(atom_51_11,o).
mass_difference(atom_51_11,0).
charge(atom_51_11,0).
atom_atom_mapping_number(atom_51_11,0).
is_atom(atom_51_12).
atom_number(molecule51,atom_51_12,12).
atom_coordinate_x(atom_51_12,1.4942).
atom_coordinate_y(atom_51_12,-0.8181).
atom_coordinate_z(atom_51_12,0.0000).
atom_symbol(atom_51_12,cl).
mass_difference(atom_51_12,0).
charge(atom_51_12,0).
atom_atom_mapping_number(atom_51_12,0).
is_atom(atom_51_13).
atom_number(molecule51,atom_51_13,13).
atom_coordinate_x(atom_51_13,5.0844).
atom_coordinate_y(atom_51_13,-4.6652).
atom_coordinate_z(atom_51_13,0.0000).
atom_symbol(atom_51_13,cl).
mass_difference(atom_51_13,0).
charge(atom_51_13,0).
atom_atom_mapping_number(atom_51_13,0).
is_atom(atom_51_14).
atom_number(molecule51,atom_51_14,14).
atom_coordinate_x(atom_51_14,4.3068).
atom_coordinate_y(atom_51_14,-2.7856).
atom_coordinate_z(atom_51_14,0.0000).
atom_symbol(atom_51_14,cl).
mass_difference(atom_51_14,0).
charge(atom_51_14,0).
atom_atom_mapping_number(atom_51_14,0).
is_atom(atom_51_15).
atom_number(molecule51,atom_51_15,15).
atom_coordinate_x(atom_51_15,2.4002).
atom_coordinate_y(atom_51_15,-2.4813).
atom_coordinate_z(atom_51_15,0.0000).
atom_symbol(atom_51_15,cl).
mass_difference(atom_51_15,0).
charge(atom_51_15,0).
atom_atom_mapping_number(atom_51_15,0).
is_atom(atom_51_16).
atom_number(molecule51,atom_51_16,16).
atom_coordinate_x(atom_51_16,5.5577).
atom_coordinate_y(atom_51_16,-2.5016).
atom_coordinate_z(atom_51_16,0.0000).
atom_symbol(atom_51_16,cl).
mass_difference(atom_51_16,0).
charge(atom_51_16,0).
atom_atom_mapping_number(atom_51_16,0).
is_atom(atom_51_17).
atom_number(molecule51,atom_51_17,17).
atom_coordinate_x(atom_51_17,4.1446).
atom_coordinate_y(atom_51_17,-0.7032).
atom_coordinate_z(atom_51_17,0.0000).
atom_symbol(atom_51_17,cl).
mass_difference(atom_51_17,0).
charge(atom_51_17,0).
atom_atom_mapping_number(atom_51_17,0).
is_atom(atom_51_18).
atom_number(molecule51,atom_51_18,18).
atom_coordinate_x(atom_51_18,3.4008).
atom_coordinate_y(atom_51_18,-4.7531).
atom_coordinate_z(atom_51_18,0.0000).
atom_symbol(atom_51_18,cl).
mass_difference(atom_51_18,0).
charge(atom_51_18,0).
atom_atom_mapping_number(atom_51_18,0).
is_atom(atom_51_19).
atom_number(molecule51,atom_51_19,19).
atom_coordinate_x(atom_51_19,1.2440).
atom_coordinate_y(atom_51_19,-2.8600).
atom_coordinate_z(atom_51_19,0.0000).
atom_symbol(atom_51_19,cl).
mass_difference(atom_51_19,0).
charge(atom_51_19,0).
atom_atom_mapping_number(atom_51_19,0).
is_atom(atom_51_20).
atom_number(molecule51,atom_51_20,20).
atom_coordinate_x(atom_51_20,6.2270).
atom_coordinate_y(atom_51_20,0.0000).
atom_coordinate_z(atom_51_20,0.0000).
atom_symbol(atom_51_20,cl).
mass_difference(atom_51_20,0).
charge(atom_51_20,0).
atom_atom_mapping_number(atom_51_20,0).
is_atom(atom_51_21).
atom_number(molecule51,atom_51_21,21).
atom_coordinate_x(atom_51_21,6.7611).
atom_coordinate_y(atom_51_21,-1.8187).
atom_coordinate_z(atom_51_21,0.0000).
atom_symbol(atom_51_21,cl).
mass_difference(atom_51_21,0).
charge(atom_51_21,0).
atom_atom_mapping_number(atom_51_21,0).
dsstox_rid(molecule51,22358).
dsstox_cid(molecule51,770).
dsstox_generic_sid(molecule51,20770).
% const1f130f1c42b76d86b0fe27f777296870d5e8d61fefa31cfc8e5a45ad --> 51_NCTRER_v4b
dsstox_fileid(molecule51,const1f130f1c42b76d86b0fe27f777296870d5e8d61fefa31cfc8e5a45ad).
structure_formula(molecule51,c10cl10o).
structure_molecularweight(molecule51,490.6364).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule51,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule51,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule51,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule51,kepone).
% const08275eef51c6f0025e63617f355a7e543ec479d614b7556282ca2c6e --> 143-50-0
testsubstance_casrn(molecule51,const08275eef51c6f0025e63617f355a7e543ec479d614b7556282ca2c6e).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule51,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule51,stereochem).
% const24719384d85a6eedf1b04a9f8c2739df6974d5569d637ff17ab10f69 --> 1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalen-2-one
structure_chemicalname_iupac(molecule51,const24719384d85a6eedf1b04a9f8c2739df6974d5569d637ff17ab10f69).
% constae7b339348fdd0d4fe9022c722d337a111b2fe63f372d27d2d9d7b72 --> ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl
structure_smiles(molecule51,constae7b339348fdd0d4fe9022c722d337a111b2fe63f372d27d2d9d7b72).
% constae7b339348fdd0d4fe9022c722d337a111b2fe63f372d27d2d9d7b72 --> ClC54C(=O)C1(Cl)C2(Cl)C5(Cl)C3(Cl)C4(Cl)C1(Cl)C2(Cl)C3(Cl)Cl
structure_parent_smiles(molecule51,constae7b339348fdd0d4fe9022c722d337a111b2fe63f372d27d2d9d7b72).
% const1f23b9b0f22403af4f9ec34d33865f4b8a0f84373fcbcfe15632a202 --> InChI=1/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20
structure_inchi(molecule51,const1f23b9b0f22403af4f9ec34d33865f4b8a0f84373fcbcfe15632a202).
% const5c9f6f12bf0761107b80f36c8bf79e7190859f5e6419d84554ee3b5e --> LHHGDZSESBACKH-UHFFFAOYAM
structure_inchikey(molecule51,const5c9f6f12bf0761107b80f36c8bf79e7190859f5e6419d84554ee3b5e).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule51,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule51,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule51,rat).
chemclass_erb(molecule51,misc).
er_rba(molecule51,0.013).
log_er_rba(molecule51,-1.89).
f1_ring(molecule51,1).
f2_aromaticring(molecule51,0).
f3_phenolicring(molecule51,0).
f4_heteroatom(molecule51,1).
f5_phenol3nphenyl(molecule51,0).
f6_otherkeyfeatures(molecule51,1).
logp(molecule51,4.91).
number_of_atoms(molecule52,12).
number_of_bonds(molecule52,12).
number_of_atom_lists(molecule52,0).
has_binding_with(atom_52_1,atom_52_2).
first_bound_atom(bond1018,atom_52_1).
second_bound_atom(bond1018,atom_52_2).
single_bond(bond1018).
non_stereo_bond(bond1018).
either_ring_or_chain_topology(bond1018).
unmarked(bond1018).
has_binding_with(atom_52_1,atom_52_3).
first_bound_atom(bond1019,atom_52_1).
second_bound_atom(bond1019,atom_52_3).
single_bond(bond1019).
non_stereo_bond(bond1019).
either_ring_or_chain_topology(bond1019).
unmarked(bond1019).
has_binding_with(atom_52_1,atom_52_4).
first_bound_atom(bond1020,atom_52_1).
second_bound_atom(bond1020,atom_52_4).
single_bond(bond1020).
single_bond_up_stereochemistry(bond1020).
either_ring_or_chain_topology(bond1020).
unmarked(bond1020).
has_binding_with(atom_52_2,atom_52_5).
first_bound_atom(bond1021,atom_52_2).
second_bound_atom(bond1021,atom_52_5).
single_bond(bond1021).
non_stereo_bond(bond1021).
either_ring_or_chain_topology(bond1021).
unmarked(bond1021).
has_binding_with(atom_52_2,atom_52_6).
first_bound_atom(bond1022,atom_52_2).
second_bound_atom(bond1022,atom_52_6).
single_bond(bond1022).
single_bond_down_stereochemistry(bond1022).
either_ring_or_chain_topology(bond1022).
unmarked(bond1022).
has_binding_with(atom_52_3,atom_52_7).
first_bound_atom(bond1023,atom_52_3).
second_bound_atom(bond1023,atom_52_7).
single_bond(bond1023).
non_stereo_bond(bond1023).
either_ring_or_chain_topology(bond1023).
unmarked(bond1023).
has_binding_with(atom_52_3,atom_52_8).
first_bound_atom(bond1024,atom_52_3).
second_bound_atom(bond1024,atom_52_8).
single_bond(bond1024).
single_bond_up_stereochemistry(bond1024).
either_ring_or_chain_topology(bond1024).
unmarked(bond1024).
has_binding_with(atom_52_5,atom_52_9).
first_bound_atom(bond1025,atom_52_5).
second_bound_atom(bond1025,atom_52_9).
single_bond(bond1025).
non_stereo_bond(bond1025).
either_ring_or_chain_topology(bond1025).
unmarked(bond1025).
has_binding_with(atom_52_5,atom_52_10).
first_bound_atom(bond1026,atom_52_5).
second_bound_atom(bond1026,atom_52_10).
single_bond(bond1026).
single_bond_up_stereochemistry(bond1026).
either_ring_or_chain_topology(bond1026).
unmarked(bond1026).
has_binding_with(atom_52_7,atom_52_11).
first_bound_atom(bond1027,atom_52_7).
second_bound_atom(bond1027,atom_52_11).
single_bond(bond1027).
single_bond_down_stereochemistry(bond1027).
either_ring_or_chain_topology(bond1027).
unmarked(bond1027).
has_binding_with(atom_52_7,atom_52_9).
first_bound_atom(bond1028,atom_52_7).
second_bound_atom(bond1028,atom_52_9).
single_bond(bond1028).
non_stereo_bond(bond1028).
either_ring_or_chain_topology(bond1028).
unmarked(bond1028).
has_binding_with(atom_52_9,atom_52_12).
first_bound_atom(bond1029,atom_52_9).
second_bound_atom(bond1029,atom_52_12).
single_bond(bond1029).
single_bond_up_stereochemistry(bond1029).
either_ring_or_chain_topology(bond1029).
unmarked(bond1029).
is_atom(atom_52_1).
atom_number(molecule52,atom_52_1,1).
atom_coordinate_x(atom_52_1,1.1740).
atom_coordinate_y(atom_52_1,-3.2945).
atom_coordinate_z(atom_52_1,0.0000).
atom_symbol(atom_52_1,c).
mass_difference(atom_52_1,0).
charge(atom_52_1,0).
atom_atom_mapping_number(atom_52_1,0).
is_atom(atom_52_2).
atom_number(molecule52,atom_52_2,2).
atom_coordinate_x(atom_52_2,1.1740).
atom_coordinate_y(atom_52_2,-1.9830).
atom_coordinate_z(atom_52_2,0.0000).
atom_symbol(atom_52_2,c).
mass_difference(atom_52_2,0).
charge(atom_52_2,0).
atom_atom_mapping_number(atom_52_2,0).
is_atom(atom_52_3).
atom_number(molecule52,atom_52_3,3).
atom_coordinate_x(atom_52_3,2.3215).
atom_coordinate_y(atom_52_3,-3.9555).
atom_coordinate_z(atom_52_3,0.0000).
atom_symbol(atom_52_3,c).
mass_difference(atom_52_3,0).
charge(atom_52_3,0).
atom_atom_mapping_number(atom_52_3,0).
is_atom(atom_52_4).
atom_number(molecule52,atom_52_4,4).
atom_coordinate_x(atom_52_4,0.0000).
atom_coordinate_y(atom_52_4,-3.9766).
atom_coordinate_z(atom_52_4,0.0000).
atom_symbol(atom_52_4,cl).
mass_difference(atom_52_4,0).
charge(atom_52_4,0).
atom_atom_mapping_number(atom_52_4,0).
is_atom(atom_52_5).
atom_number(molecule52,atom_52_5,5).
atom_coordinate_x(atom_52_5,2.3215).
atom_coordinate_y(atom_52_5,-1.3273).
atom_coordinate_z(atom_52_5,0.0000).
atom_symbol(atom_52_5,c).
mass_difference(atom_52_5,0).
charge(atom_52_5,0).
atom_atom_mapping_number(atom_52_5,0).
is_atom(atom_52_6).
atom_number(molecule52,atom_52_6,6).
atom_coordinate_x(atom_52_6,0.0000).
atom_coordinate_y(atom_52_6,-1.3009).
atom_coordinate_z(atom_52_6,0.0000).
atom_symbol(atom_52_6,cl).
mass_difference(atom_52_6,0).
charge(atom_52_6,0).
atom_atom_mapping_number(atom_52_6,0).
is_atom(atom_52_7).
atom_number(molecule52,atom_52_7,7).
atom_coordinate_x(atom_52_7,3.4425).
atom_coordinate_y(atom_52_7,-3.2945).
atom_coordinate_z(atom_52_7,0.0000).
atom_symbol(atom_52_7,c).
mass_difference(atom_52_7,0).
charge(atom_52_7,0).
atom_atom_mapping_number(atom_52_7,0).
is_atom(atom_52_8).
atom_number(molecule52,atom_52_8,8).
atom_coordinate_x(atom_52_8,2.3215).
atom_coordinate_y(atom_52_8,-5.2881).
atom_coordinate_z(atom_52_8,0.0000).
atom_symbol(atom_52_8,cl).
mass_difference(atom_52_8,0).
charge(atom_52_8,0).
atom_atom_mapping_number(atom_52_8,0).
is_atom(atom_52_9).
atom_number(molecule52,atom_52_9,9).
atom_coordinate_x(atom_52_9,3.4425).
atom_coordinate_y(atom_52_9,-1.9830).
atom_coordinate_z(atom_52_9,0.0000).
atom_symbol(atom_52_9,c).
mass_difference(atom_52_9,0).
charge(atom_52_9,0).
atom_atom_mapping_number(atom_52_9,0).
is_atom(atom_52_10).
atom_number(molecule52,atom_52_10,10).
atom_coordinate_x(atom_52_10,2.3215).
atom_coordinate_y(atom_52_10,0.0000).
atom_coordinate_z(atom_52_10,0.0000).
atom_symbol(atom_52_10,cl).
mass_difference(atom_52_10,0).
charge(atom_52_10,0).
atom_atom_mapping_number(atom_52_10,0).
is_atom(atom_52_11).
atom_number(molecule52,atom_52_11,11).
atom_coordinate_x(atom_52_11,4.6165).
atom_coordinate_y(atom_52_11,-3.9766).
atom_coordinate_z(atom_52_11,0.0000).
atom_symbol(atom_52_11,cl).
mass_difference(atom_52_11,0).
charge(atom_52_11,0).
atom_atom_mapping_number(atom_52_11,0).
is_atom(atom_52_12).
atom_number(molecule52,atom_52_12,12).
atom_coordinate_x(atom_52_12,4.6165).
atom_coordinate_y(atom_52_12,-1.3009).
atom_coordinate_z(atom_52_12,0.0000).
atom_symbol(atom_52_12,cl).
mass_difference(atom_52_12,0).
charge(atom_52_12,0).
atom_atom_mapping_number(atom_52_12,0).
dsstox_rid(molecule52,22359).
dsstox_cid(molecule52,686).
dsstox_generic_sid(molecule52,20686).
% const8801bb47d991b16f6bd8c964994337dbf89451eb6a93f9ddaa94885a --> 52_NCTRER_v4b
dsstox_fileid(molecule52,const8801bb47d991b16f6bd8c964994337dbf89451eb6a93f9ddaa94885a).
structure_formula(molecule52,c6h6cl6).
structure_molecularweight(molecule52,290.8298).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule52,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule52,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule52,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constd7c231e1c5c9dbe1b2c5f48907c89b6a9703da03c80faec89c117ee9 --> lindane (gamma-HCH)
testsubstance_chemicalname(molecule52,constd7c231e1c5c9dbe1b2c5f48907c89b6a9703da03c80faec89c117ee9).
% constd5da15a4c9826c6d08ef5946599e9f36c6b7f7788abf05bb7ffa8d44 --> 58-89-9
testsubstance_casrn(molecule52,constd5da15a4c9826c6d08ef5946599e9f36c6b7f7788abf05bb7ffa8d44).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule52,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule52,stereochem).
% const6bf5be602c60593d68698f7839981cea3fc4b7bed7b31ab480c3ca40 --> (1r,2R,3S,4r,5R,6S)-1,2,3,4,5,6-hexachlorocyclohexane
structure_chemicalname_iupac(molecule52,const6bf5be602c60593d68698f7839981cea3fc4b7bed7b31ab480c3ca40).
% const4e5a5a748bb4bf6fe5e8ff57171a579c4da66a0a7af818b13179e290 --> Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
structure_smiles(molecule52,const4e5a5a748bb4bf6fe5e8ff57171a579c4da66a0a7af818b13179e290).
% const4e5a5a748bb4bf6fe5e8ff57171a579c4da66a0a7af818b13179e290 --> Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
structure_parent_smiles(molecule52,const4e5a5a748bb4bf6fe5e8ff57171a579c4da66a0a7af818b13179e290).
% constba5087bfadba2cefd9fc22a74d891d93f943680c84b045845a5cf230 --> InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+
structure_inchi(molecule52,constba5087bfadba2cefd9fc22a74d891d93f943680c84b045845a5cf230).
% const17f1d93c8fc1209024ee098580f5674772f1d8882bbb06dc5f507437 --> JLYXXMFPNIAWKQ-GNIYUCBRBU
structure_inchikey(molecule52,const17f1d93c8fc1209024ee098580f5674772f1d8882bbb06dc5f507437).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule52,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule52,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule52,rat).
chemclass_erb(molecule52,misc).
er_rba(molecule52,0).
log_er_rba(molecule52,-10000).
f1_ring(molecule52,1).
f2_aromaticring(molecule52,0).
f3_phenolicring(molecule52,0).
f4_heteroatom(molecule52,0).
f5_phenol3nphenyl(molecule52,0).
f6_otherkeyfeatures(molecule52,0).
logp(molecule52,4.26).
number_of_atoms(molecule53,15).
number_of_bonds(molecule53,15).
number_of_atom_lists(molecule53,0).
has_binding_with(atom_53_1,atom_53_2).
first_bound_atom(bond1030,atom_53_1).
second_bound_atom(bond1030,atom_53_2).
single_bond(bond1030).
non_stereo_bond(bond1030).
either_ring_or_chain_topology(bond1030).
unmarked(bond1030).
has_binding_with(atom_53_1,atom_53_9).
first_bound_atom(bond1031,atom_53_1).
second_bound_atom(bond1031,atom_53_9).
single_bond(bond1031).
non_stereo_bond(bond1031).
either_ring_or_chain_topology(bond1031).
unmarked(bond1031).
has_binding_with(atom_53_1,atom_53_14).
first_bound_atom(bond1032,atom_53_1).
second_bound_atom(bond1032,atom_53_14).
single_bond(bond1032).
non_stereo_bond(bond1032).
either_ring_or_chain_topology(bond1032).
unmarked(bond1032).
has_binding_with(atom_53_1,atom_53_15).
first_bound_atom(bond1033,atom_53_1).
second_bound_atom(bond1033,atom_53_15).
single_bond(bond1033).
non_stereo_bond(bond1033).
either_ring_or_chain_topology(bond1033).
unmarked(bond1033).
has_binding_with(atom_53_2,atom_53_3).
first_bound_atom(bond1034,atom_53_2).
second_bound_atom(bond1034,atom_53_3).
double_bond(bond1034).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1034).
either_ring_or_chain_topology(bond1034).
unmarked(bond1034).
has_binding_with(atom_53_2,atom_53_7).
first_bound_atom(bond1035,atom_53_2).
second_bound_atom(bond1035,atom_53_7).
single_bond(bond1035).
non_stereo_bond(bond1035).
either_ring_or_chain_topology(bond1035).
unmarked(bond1035).
has_binding_with(atom_53_3,atom_53_4).
first_bound_atom(bond1036,atom_53_3).
second_bound_atom(bond1036,atom_53_4).
single_bond(bond1036).
non_stereo_bond(bond1036).
either_ring_or_chain_topology(bond1036).
unmarked(bond1036).
has_binding_with(atom_53_4,atom_53_5).
first_bound_atom(bond1037,atom_53_4).
second_bound_atom(bond1037,atom_53_5).
double_bond(bond1037).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1037).
either_ring_or_chain_topology(bond1037).
unmarked(bond1037).
has_binding_with(atom_53_5,atom_53_6).
first_bound_atom(bond1038,atom_53_5).
second_bound_atom(bond1038,atom_53_6).
single_bond(bond1038).
non_stereo_bond(bond1038).
either_ring_or_chain_topology(bond1038).
unmarked(bond1038).
has_binding_with(atom_53_5,atom_53_8).
first_bound_atom(bond1039,atom_53_5).
second_bound_atom(bond1039,atom_53_8).
single_bond(bond1039).
non_stereo_bond(bond1039).
either_ring_or_chain_topology(bond1039).
unmarked(bond1039).
has_binding_with(atom_53_6,atom_53_7).
first_bound_atom(bond1040,atom_53_6).
second_bound_atom(bond1040,atom_53_7).
double_bond(bond1040).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1040).
either_ring_or_chain_topology(bond1040).
unmarked(bond1040).
has_binding_with(atom_53_9,atom_53_10).
first_bound_atom(bond1041,atom_53_9).
second_bound_atom(bond1041,atom_53_10).
single_bond(bond1041).
non_stereo_bond(bond1041).
either_ring_or_chain_topology(bond1041).
unmarked(bond1041).
has_binding_with(atom_53_10,atom_53_11).
first_bound_atom(bond1042,atom_53_10).
second_bound_atom(bond1042,atom_53_11).
single_bond(bond1042).
non_stereo_bond(bond1042).
either_ring_or_chain_topology(bond1042).
unmarked(bond1042).
has_binding_with(atom_53_10,atom_53_12).
first_bound_atom(bond1043,atom_53_10).
second_bound_atom(bond1043,atom_53_12).
single_bond(bond1043).
non_stereo_bond(bond1043).
either_ring_or_chain_topology(bond1043).
unmarked(bond1043).
has_binding_with(atom_53_10,atom_53_13).
first_bound_atom(bond1044,atom_53_10).
second_bound_atom(bond1044,atom_53_13).
single_bond(bond1044).
non_stereo_bond(bond1044).
either_ring_or_chain_topology(bond1044).
unmarked(bond1044).
is_atom(atom_53_1).
atom_number(molecule53,atom_53_1,1).
atom_coordinate_x(atom_53_1,3.1745).
atom_coordinate_y(atom_53_1,-1.1743).
atom_coordinate_z(atom_53_1,0.0000).
atom_symbol(atom_53_1,c).
mass_difference(atom_53_1,0).
charge(atom_53_1,0).
atom_atom_mapping_number(atom_53_1,0).
is_atom(atom_53_2).
atom_number(molecule53,atom_53_2,2).
atom_coordinate_x(atom_53_2,4.2807).
atom_coordinate_y(atom_53_2,-1.8032).
atom_coordinate_z(atom_53_2,0.0000).
atom_symbol(atom_53_2,c).
mass_difference(atom_53_2,0).
charge(atom_53_2,0).
atom_atom_mapping_number(atom_53_2,0).
is_atom(atom_53_3).
atom_number(molecule53,atom_53_3,3).
atom_coordinate_x(atom_53_3,5.3792).
atom_coordinate_y(atom_53_3,-1.1743).
atom_coordinate_z(atom_53_3,0.0000).
atom_symbol(atom_53_3,c).
mass_difference(atom_53_3,0).
charge(atom_53_3,0).
atom_atom_mapping_number(atom_53_3,0).
is_atom(atom_53_4).
atom_number(molecule53,atom_53_4,4).
atom_coordinate_x(atom_53_4,6.4778).
atom_coordinate_y(atom_53_4,-1.8032).
atom_coordinate_z(atom_53_4,0.0000).
atom_symbol(atom_53_4,c).
mass_difference(atom_53_4,0).
charge(atom_53_4,0).
atom_atom_mapping_number(atom_53_4,0).
is_atom(atom_53_5).
atom_number(molecule53,atom_53_5,5).
atom_coordinate_x(atom_53_5,6.4778).
atom_coordinate_y(atom_53_5,-3.0684).
atom_coordinate_z(atom_53_5,0.0000).
atom_symbol(atom_53_5,c).
mass_difference(atom_53_5,0).
charge(atom_53_5,0).
atom_atom_mapping_number(atom_53_5,0).
is_atom(atom_53_6).
atom_number(molecule53,atom_53_6,6).
atom_coordinate_x(atom_53_6,5.3792).
atom_coordinate_y(atom_53_6,-3.7124).
atom_coordinate_z(atom_53_6,0.0000).
atom_symbol(atom_53_6,c).
mass_difference(atom_53_6,0).
charge(atom_53_6,0).
atom_atom_mapping_number(atom_53_6,0).
is_atom(atom_53_7).
atom_number(molecule53,atom_53_7,7).
atom_coordinate_x(atom_53_7,4.2807).
atom_coordinate_y(atom_53_7,-3.0684).
atom_coordinate_z(atom_53_7,0.0000).
atom_symbol(atom_53_7,c).
mass_difference(atom_53_7,0).
charge(atom_53_7,0).
atom_atom_mapping_number(atom_53_7,0).
is_atom(atom_53_8).
atom_number(molecule53,atom_53_8,8).
atom_coordinate_x(atom_53_8,7.5764).
atom_coordinate_y(atom_53_8,-3.7124).
atom_coordinate_z(atom_53_8,0.0000).
atom_symbol(atom_53_8,o).
mass_difference(atom_53_8,0).
charge(atom_53_8,0).
atom_atom_mapping_number(atom_53_8,0).
is_atom(atom_53_9).
atom_number(molecule53,atom_53_9,9).
atom_coordinate_x(atom_53_9,2.5381).
atom_coordinate_y(atom_53_9,-2.2729).
atom_coordinate_z(atom_53_9,0.0000).
atom_symbol(atom_53_9,c).
mass_difference(atom_53_9,0).
charge(atom_53_9,0).
atom_atom_mapping_number(atom_53_9,0).
is_atom(atom_53_10).
atom_number(molecule53,atom_53_10,10).
atom_coordinate_x(atom_53_10,1.2804).
atom_coordinate_y(atom_53_10,-2.2729).
atom_coordinate_z(atom_53_10,0.0000).
atom_symbol(atom_53_10,c).
mass_difference(atom_53_10,0).
charge(atom_53_10,0).
atom_atom_mapping_number(atom_53_10,0).
is_atom(atom_53_11).
atom_number(molecule53,atom_53_11,11).
atom_coordinate_x(atom_53_11,0.0000).
atom_coordinate_y(atom_53_11,-2.5987).
atom_coordinate_z(atom_53_11,0.0000).
atom_symbol(atom_53_11,c).
mass_difference(atom_53_11,0).
charge(atom_53_11,0).
atom_atom_mapping_number(atom_53_11,0).
is_atom(atom_53_12).
atom_number(molecule53,atom_53_12,12).
atom_coordinate_x(atom_53_12,0.2728).
atom_coordinate_y(atom_53_12,-0.8258).
atom_coordinate_z(atom_53_12,0.0000).
atom_symbol(atom_53_12,c).
mass_difference(atom_53_12,0).
charge(atom_53_12,0).
atom_atom_mapping_number(atom_53_12,0).
is_atom(atom_53_13).
atom_number(molecule53,atom_53_13,13).
atom_coordinate_x(atom_53_13,0.9925).
atom_coordinate_y(atom_53_13,-3.7276).
atom_coordinate_z(atom_53_13,0.0000).
atom_symbol(atom_53_13,c).
mass_difference(atom_53_13,0).
charge(atom_53_13,0).
atom_atom_mapping_number(atom_53_13,0).
is_atom(atom_53_14).
atom_number(molecule53,atom_53_14,14).
atom_coordinate_x(atom_53_14,2.3638).
atom_coordinate_y(atom_53_14,0.0000).
atom_coordinate_z(atom_53_14,0.0000).
atom_symbol(atom_53_14,c).
mass_difference(atom_53_14,0).
charge(atom_53_14,0).
atom_atom_mapping_number(atom_53_14,0).
is_atom(atom_53_15).
atom_number(molecule53,atom_53_15,15).
atom_coordinate_x(atom_53_15,3.8185).
atom_coordinate_y(atom_53_15,-0.0758).
atom_coordinate_z(atom_53_15,0.0000).
atom_symbol(atom_53_15,c).
mass_difference(atom_53_15,0).
charge(atom_53_15,0).
atom_atom_mapping_number(atom_53_15,0).
dsstox_rid(molecule53,22360).
dsstox_cid(molecule53,2360).
dsstox_generic_sid(molecule53,22360).
% const40da3742df7715f088527462f4e3986ae2455404aeb530eb4477fa19 --> 53_NCTRER_v4b
dsstox_fileid(molecule53,const40da3742df7715f088527462f4e3986ae2455404aeb530eb4477fa19).
structure_formula(molecule53,c14h22o).
structure_molecularweight(molecule53,206.3272).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule53,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule53,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule53,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constddfc6607c96de4b538b107ac9f055b28f698ba7423c1bff1206321f6 --> 4-t-octylphenol
testsubstance_chemicalname(molecule53,constddfc6607c96de4b538b107ac9f055b28f698ba7423c1bff1206321f6).
% const6481e0ef48946e54c23207e0e6a17159cb50980ef729953b1f5f0b0d --> 140-66-9
testsubstance_casrn(molecule53,const6481e0ef48946e54c23207e0e6a17159cb50980ef729953b1f5f0b0d).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule53,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const3d70873998cfce196d6eced614829a3398b030c52afe2fa7de45f6d7 --> 4-(1,1,3,3-tetramethylbutyl)phenol
structure_chemicalname_iupac(molecule53,const3d70873998cfce196d6eced614829a3398b030c52afe2fa7de45f6d7).
% const27355646409e724cae0995ed0992760f2dd584c9669b35756d5c3c51 --> C(C1=CC=C(C=C1)O)(CC(C)(C)C)(C)C
structure_smiles(molecule53,const27355646409e724cae0995ed0992760f2dd584c9669b35756d5c3c51).
% const27355646409e724cae0995ed0992760f2dd584c9669b35756d5c3c51 --> C(C1=CC=C(C=C1)O)(CC(C)(C)C)(C)C
structure_parent_smiles(molecule53,const27355646409e724cae0995ed0992760f2dd584c9669b35756d5c3c51).
% constf8cb10d1605f42ef308bb10b54f3ba8a833a98ca791f069439d937f8 --> InChI=1/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
structure_inchi(molecule53,constf8cb10d1605f42ef308bb10b54f3ba8a833a98ca791f069439d937f8).
% const9604af0e5a42d288b734ed4deda44b1fbda8ef7857babc564d1da114 --> ISAVYTVYFVQUDY-UHFFFAOYAR
structure_inchikey(molecule53,const9604af0e5a42d288b734ed4deda44b1fbda8ef7857babc564d1da114).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule53,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule53,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule53,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule53,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule53,0.015).
log_er_rba(molecule53,-1.82).
mean_er_rba_chemclass(molecule53,0.00088).
f1_ring(molecule53,1).
f2_aromaticring(molecule53,1).
f3_phenolicring(molecule53,1).
f4_heteroatom(molecule53,0).
f5_phenol3nphenyl(molecule53,0).
f6_otherkeyfeatures(molecule53,0).
logp(molecule53,5.28).
number_of_atoms(molecule54,18).
number_of_bonds(molecule54,19).
number_of_atom_lists(molecule54,0).
has_binding_with(atom_54_1,atom_54_2).
first_bound_atom(bond1045,atom_54_1).
second_bound_atom(bond1045,atom_54_2).
single_bond(bond1045).
non_stereo_bond(bond1045).
either_ring_or_chain_topology(bond1045).
unmarked(bond1045).
has_binding_with(atom_54_1,atom_54_5).
first_bound_atom(bond1046,atom_54_1).
second_bound_atom(bond1046,atom_54_5).
single_bond(bond1046).
non_stereo_bond(bond1046).
either_ring_or_chain_topology(bond1046).
unmarked(bond1046).
has_binding_with(atom_54_1,atom_54_11).
first_bound_atom(bond1047,atom_54_1).
second_bound_atom(bond1047,atom_54_11).
single_bond(bond1047).
non_stereo_bond(bond1047).
either_ring_or_chain_topology(bond1047).
unmarked(bond1047).
has_binding_with(atom_54_2,atom_54_3).
first_bound_atom(bond1048,atom_54_2).
second_bound_atom(bond1048,atom_54_3).
single_bond(bond1048).
non_stereo_bond(bond1048).
either_ring_or_chain_topology(bond1048).
unmarked(bond1048).
has_binding_with(atom_54_2,atom_54_10).
first_bound_atom(bond1049,atom_54_2).
second_bound_atom(bond1049,atom_54_10).
double_bond(bond1049).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1049).
either_ring_or_chain_topology(bond1049).
unmarked(bond1049).
has_binding_with(atom_54_3,atom_54_4).
first_bound_atom(bond1050,atom_54_3).
second_bound_atom(bond1050,atom_54_4).
single_bond(bond1050).
non_stereo_bond(bond1050).
either_ring_or_chain_topology(bond1050).
unmarked(bond1050).
has_binding_with(atom_54_4,atom_54_5).
first_bound_atom(bond1051,atom_54_4).
second_bound_atom(bond1051,atom_54_5).
single_bond(bond1051).
non_stereo_bond(bond1051).
either_ring_or_chain_topology(bond1051).
unmarked(bond1051).
has_binding_with(atom_54_4,atom_54_7).
first_bound_atom(bond1052,atom_54_4).
second_bound_atom(bond1052,atom_54_7).
single_bond(bond1052).
non_stereo_bond(bond1052).
either_ring_or_chain_topology(bond1052).
unmarked(bond1052).
has_binding_with(atom_54_4,atom_54_9).
first_bound_atom(bond1053,atom_54_4).
second_bound_atom(bond1053,atom_54_9).
single_bond(bond1053).
non_stereo_bond(bond1053).
either_ring_or_chain_topology(bond1053).
unmarked(bond1053).
has_binding_with(atom_54_5,atom_54_6).
first_bound_atom(bond1054,atom_54_5).
second_bound_atom(bond1054,atom_54_6).
double_bond(bond1054).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1054).
either_ring_or_chain_topology(bond1054).
unmarked(bond1054).
has_binding_with(atom_54_7,atom_54_8).
first_bound_atom(bond1055,atom_54_7).
second_bound_atom(bond1055,atom_54_8).
double_bond(bond1055).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1055).
either_ring_or_chain_topology(bond1055).
unmarked(bond1055).
has_binding_with(atom_54_11,atom_54_12).
first_bound_atom(bond1056,atom_54_11).
second_bound_atom(bond1056,atom_54_12).
double_bond(bond1056).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1056).
either_ring_or_chain_topology(bond1056).
unmarked(bond1056).
has_binding_with(atom_54_11,atom_54_17).
first_bound_atom(bond1057,atom_54_11).
second_bound_atom(bond1057,atom_54_17).
single_bond(bond1057).
non_stereo_bond(bond1057).
either_ring_or_chain_topology(bond1057).
unmarked(bond1057).
has_binding_with(atom_54_12,atom_54_13).
first_bound_atom(bond1058,atom_54_12).
second_bound_atom(bond1058,atom_54_13).
single_bond(bond1058).
non_stereo_bond(bond1058).
either_ring_or_chain_topology(bond1058).
unmarked(bond1058).
has_binding_with(atom_54_13,atom_54_14).
first_bound_atom(bond1059,atom_54_13).
second_bound_atom(bond1059,atom_54_14).
single_bond(bond1059).
non_stereo_bond(bond1059).
either_ring_or_chain_topology(bond1059).
unmarked(bond1059).
has_binding_with(atom_54_13,atom_54_15).
first_bound_atom(bond1060,atom_54_13).
second_bound_atom(bond1060,atom_54_15).
double_bond(bond1060).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1060).
either_ring_or_chain_topology(bond1060).
unmarked(bond1060).
has_binding_with(atom_54_15,atom_54_16).
first_bound_atom(bond1061,atom_54_15).
second_bound_atom(bond1061,atom_54_16).
single_bond(bond1061).
non_stereo_bond(bond1061).
either_ring_or_chain_topology(bond1061).
unmarked(bond1061).
has_binding_with(atom_54_16,atom_54_17).
first_bound_atom(bond1062,atom_54_16).
second_bound_atom(bond1062,atom_54_17).
double_bond(bond1062).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1062).
either_ring_or_chain_topology(bond1062).
unmarked(bond1062).
has_binding_with(atom_54_16,atom_54_18).
first_bound_atom(bond1063,atom_54_16).
second_bound_atom(bond1063,atom_54_18).
single_bond(bond1063).
non_stereo_bond(bond1063).
either_ring_or_chain_topology(bond1063).
unmarked(bond1063).
is_atom(atom_54_1).
atom_number(molecule54,atom_54_1,1).
atom_coordinate_x(atom_54_1,3.9892).
atom_coordinate_y(atom_54_1,-2.3365).
atom_coordinate_z(atom_54_1,0.0000).
atom_symbol(atom_54_1,n).
mass_difference(atom_54_1,0).
charge(atom_54_1,0).
atom_atom_mapping_number(atom_54_1,0).
is_atom(atom_54_2).
atom_number(molecule54,atom_54_2,2).
atom_coordinate_x(atom_54_2,4.7708).
atom_coordinate_y(atom_54_2,-1.2619).
atom_coordinate_z(atom_54_2,0.0000).
atom_symbol(atom_54_2,c).
mass_difference(atom_54_2,0).
charge(atom_54_2,0).
atom_atom_mapping_number(atom_54_2,0).
is_atom(atom_54_3).
atom_number(molecule54,atom_54_3,3).
atom_coordinate_x(atom_54_3,6.0408).
atom_coordinate_y(atom_54_3,-1.6771).
atom_coordinate_z(atom_54_3,0.0000).
atom_symbol(atom_54_3,o).
mass_difference(atom_54_3,0).
charge(atom_54_3,0).
atom_atom_mapping_number(atom_54_3,0).
is_atom(atom_54_4).
atom_number(molecule54,atom_54_4,4).
atom_coordinate_x(atom_54_4,6.0408).
atom_coordinate_y(atom_54_4,-3.0041).
atom_coordinate_z(atom_54_4,0.0000).
atom_symbol(atom_54_4,c).
mass_difference(atom_54_4,0).
charge(atom_54_4,0).
atom_atom_mapping_number(atom_54_4,0).
is_atom(atom_54_5).
atom_number(molecule54,atom_54_5,5).
atom_coordinate_x(atom_54_5,4.7708).
atom_coordinate_y(atom_54_5,-3.4193).
atom_coordinate_z(atom_54_5,0.0000).
atom_symbol(atom_54_5,c).
mass_difference(atom_54_5,0).
charge(atom_54_5,0).
atom_atom_mapping_number(atom_54_5,0).
is_atom(atom_54_6).
atom_number(molecule54,atom_54_6,6).
atom_coordinate_x(atom_54_6,4.3637).
atom_coordinate_y(atom_54_6,-4.6812).
atom_coordinate_z(atom_54_6,0.0000).
atom_symbol(atom_54_6,o).
mass_difference(atom_54_6,0).
charge(atom_54_6,0).
atom_atom_mapping_number(atom_54_6,0).
is_atom(atom_54_7).
atom_number(molecule54,atom_54_7,7).
atom_coordinate_x(atom_54_7,7.3597).
atom_coordinate_y(atom_54_7,-2.8657).
atom_coordinate_z(atom_54_7,0.0000).
atom_symbol(atom_54_7,c).
mass_difference(atom_54_7,0).
charge(atom_54_7,0).
atom_atom_mapping_number(atom_54_7,0).
is_atom(atom_54_8).
atom_number(molecule54,atom_54_8,8).
atom_coordinate_x(atom_54_8,8.1412).
atom_coordinate_y(atom_54_8,-3.9404).
atom_coordinate_z(atom_54_8,0.0000).
atom_symbol(atom_54_8,c).
mass_difference(atom_54_8,0).
charge(atom_54_8,0).
atom_atom_mapping_number(atom_54_8,0).
is_atom(atom_54_9).
atom_number(molecule54,atom_54_9,9).
atom_coordinate_x(atom_54_9,6.3094).
atom_coordinate_y(atom_54_9,-4.3067).
atom_coordinate_z(atom_54_9,0.0000).
atom_symbol(atom_54_9,c).
mass_difference(atom_54_9,0).
charge(atom_54_9,0).
atom_atom_mapping_number(atom_54_9,0).
is_atom(atom_54_10).
atom_number(molecule54,atom_54_10,10).
atom_coordinate_x(atom_54_10,4.3637).
atom_coordinate_y(atom_54_10,0.0000).
atom_coordinate_z(atom_54_10,0.0000).
atom_symbol(atom_54_10,o).
mass_difference(atom_54_10,0).
charge(atom_54_10,0).
atom_atom_mapping_number(atom_54_10,0).
is_atom(atom_54_11).
atom_number(molecule54,atom_54_11,11).
atom_coordinate_x(atom_54_11,2.6622).
atom_coordinate_y(atom_54_11,-2.3365).
atom_coordinate_z(atom_54_11,0.0000).
atom_symbol(atom_54_11,c).
mass_difference(atom_54_11,0).
charge(atom_54_11,0).
atom_atom_mapping_number(atom_54_11,0).
is_atom(atom_54_12).
atom_number(molecule54,atom_54_12,12).
atom_coordinate_x(atom_54_12,1.9946).
atom_coordinate_y(atom_54_12,-3.4926).
atom_coordinate_z(atom_54_12,0.0000).
atom_symbol(atom_54_12,c).
mass_difference(atom_54_12,0).
charge(atom_54_12,0).
atom_atom_mapping_number(atom_54_12,0).
is_atom(atom_54_13).
atom_number(molecule54,atom_54_13,13).
atom_coordinate_x(atom_54_13,0.6676).
atom_coordinate_y(atom_54_13,-3.4926).
atom_coordinate_z(atom_54_13,0.0000).
atom_symbol(atom_54_13,c).
mass_difference(atom_54_13,0).
charge(atom_54_13,0).
atom_atom_mapping_number(atom_54_13,0).
is_atom(atom_54_14).
atom_number(molecule54,atom_54_14,14).
atom_coordinate_x(atom_54_14,0.0000).
atom_coordinate_y(atom_54_14,-4.6405).
atom_coordinate_z(atom_54_14,0.0000).
atom_symbol(atom_54_14,cl).
mass_difference(atom_54_14,0).
charge(atom_54_14,0).
atom_atom_mapping_number(atom_54_14,0).
is_atom(atom_54_15).
atom_number(molecule54,atom_54_15,15).
atom_coordinate_x(atom_54_15,0.0000).
atom_coordinate_y(atom_54_15,-2.3365).
atom_coordinate_z(atom_54_15,0.0000).
atom_symbol(atom_54_15,c).
mass_difference(atom_54_15,0).
charge(atom_54_15,0).
atom_atom_mapping_number(atom_54_15,0).
is_atom(atom_54_16).
atom_number(molecule54,atom_54_16,16).
atom_coordinate_x(atom_54_16,0.6676).
atom_coordinate_y(atom_54_16,-1.1886).
atom_coordinate_z(atom_54_16,0.0000).
atom_symbol(atom_54_16,c).
mass_difference(atom_54_16,0).
charge(atom_54_16,0).
atom_atom_mapping_number(atom_54_16,0).
is_atom(atom_54_17).
atom_number(molecule54,atom_54_17,17).
atom_coordinate_x(atom_54_17,1.9946).
atom_coordinate_y(atom_54_17,-1.1886).
atom_coordinate_z(atom_54_17,0.0000).
atom_symbol(atom_54_17,c).
mass_difference(atom_54_17,0).
charge(atom_54_17,0).
atom_atom_mapping_number(atom_54_17,0).
is_atom(atom_54_18).
atom_number(molecule54,atom_54_18,18).
atom_coordinate_x(atom_54_18,0.0000).
atom_coordinate_y(atom_54_18,-0.0326).
atom_coordinate_z(atom_54_18,0.0000).
atom_symbol(atom_54_18,cl).
mass_difference(atom_54_18,0).
charge(atom_54_18,0).
atom_atom_mapping_number(atom_54_18,0).
dsstox_rid(molecule54,22361).
dsstox_cid(molecule54,2361).
dsstox_generic_sid(molecule54,22361).
% constf725e87d8b42c3a4264bef0b1f4393a7a4a94775ab02aa1ef37c2766 --> 54_NCTRER_v4b
dsstox_fileid(molecule54,constf725e87d8b42c3a4264bef0b1f4393a7a4a94775ab02aa1ef37c2766).
structure_formula(molecule54,c12h9cl2no3).
structure_molecularweight(molecule54,286.1108).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule54,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule54,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule54,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule54,vinclozolin).
% constef1471f633fb03e3dc10700b6e2e492c8abf7c44820e19b3a31cc3c2 --> 50471-44-8
testsubstance_casrn(molecule54,constef1471f633fb03e3dc10700b6e2e492c8abf7c44820e19b3a31cc3c2).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule54,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const1a45a40b478f69cc94416f988195a4834388adaafb39d8bc78336c92 --> mixture of R,S isomers, structure shown without stereochem
chemicalnote(molecule54,const1a45a40b478f69cc94416f988195a4834388adaafb39d8bc78336c92).
% const9cad798a72ff36a80aa59ed0b73dc81da54efac8d83bc3d0b33284e3 --> 3-(3,5-dichlorophenyl)-5-methyl-5-vinyl-1,3-oxazolidine-2,4-dione
structure_chemicalname_iupac(molecule54,const9cad798a72ff36a80aa59ed0b73dc81da54efac8d83bc3d0b33284e3).
% const9c32471ef57381b2d08a16c4a24b6bfd5c5d2ee7f5fed7317a6da634 --> N1(C(OC(C1=O)(C=C)C)=O)C2=CC(Cl)=CC(=C2)Cl
structure_smiles(molecule54,const9c32471ef57381b2d08a16c4a24b6bfd5c5d2ee7f5fed7317a6da634).
% const9c32471ef57381b2d08a16c4a24b6bfd5c5d2ee7f5fed7317a6da634 --> N1(C(OC(C1=O)(C=C)C)=O)C2=CC(Cl)=CC(=C2)Cl
structure_parent_smiles(molecule54,const9c32471ef57381b2d08a16c4a24b6bfd5c5d2ee7f5fed7317a6da634).
% const7ef64a00f87953d8b2965e10f30e3bfc24ea27c3516e3829f70c9ecc --> InChI=1/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3
structure_inchi(molecule54,const7ef64a00f87953d8b2965e10f30e3bfc24ea27c3516e3829f70c9ecc).
% conste6734c6900e62355a6c83274443588c6f7a20ca9c40244dd9067181d --> FSCWZHGZWWDELK-UHFFFAOYAN
structure_inchikey(molecule54,conste6734c6900e62355a6c83274443588c6f7a20ca9c40244dd9067181d).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule54,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule54,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule54,rat).
chemclass_erb(molecule54,misc).
er_rba(molecule54,0).
log_er_rba(molecule54,-10000).
f1_ring(molecule54,1).
f2_aromaticring(molecule54,1).
f3_phenolicring(molecule54,0).
f4_heteroatom(molecule54,0).
f5_phenol3nphenyl(molecule54,0).
f6_otherkeyfeatures(molecule54,0).
logp(molecule54,3.03).
number_of_atoms(molecule55,20).
number_of_bonds(molecule55,21).
number_of_atom_lists(molecule55,0).
has_binding_with(atom_55_1,atom_55_2).
first_bound_atom(bond1064,atom_55_1).
second_bound_atom(bond1064,atom_55_2).
double_bond(bond1064).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1064).
either_ring_or_chain_topology(bond1064).
unmarked(bond1064).
has_binding_with(atom_55_1,atom_55_12).
first_bound_atom(bond1065,atom_55_1).
second_bound_atom(bond1065,atom_55_12).
single_bond(bond1065).
non_stereo_bond(bond1065).
either_ring_or_chain_topology(bond1065).
unmarked(bond1065).
has_binding_with(atom_55_1,atom_55_19).
first_bound_atom(bond1066,atom_55_1).
second_bound_atom(bond1066,atom_55_19).
single_bond(bond1066).
non_stereo_bond(bond1066).
either_ring_or_chain_topology(bond1066).
unmarked(bond1066).
has_binding_with(atom_55_2,atom_55_3).
first_bound_atom(bond1067,atom_55_2).
second_bound_atom(bond1067,atom_55_3).
single_bond(bond1067).
non_stereo_bond(bond1067).
either_ring_or_chain_topology(bond1067).
unmarked(bond1067).
has_binding_with(atom_55_2,atom_55_10).
first_bound_atom(bond1068,atom_55_2).
second_bound_atom(bond1068,atom_55_10).
single_bond(bond1068).
non_stereo_bond(bond1068).
either_ring_or_chain_topology(bond1068).
unmarked(bond1068).
has_binding_with(atom_55_3,atom_55_4).
first_bound_atom(bond1069,atom_55_3).
second_bound_atom(bond1069,atom_55_4).
single_bond(bond1069).
non_stereo_bond(bond1069).
either_ring_or_chain_topology(bond1069).
unmarked(bond1069).
has_binding_with(atom_55_3,atom_55_8).
first_bound_atom(bond1070,atom_55_3).
second_bound_atom(bond1070,atom_55_8).
double_bond(bond1070).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1070).
either_ring_or_chain_topology(bond1070).
unmarked(bond1070).
has_binding_with(atom_55_4,atom_55_5).
first_bound_atom(bond1071,atom_55_4).
second_bound_atom(bond1071,atom_55_5).
double_bond(bond1071).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1071).
either_ring_or_chain_topology(bond1071).
unmarked(bond1071).
has_binding_with(atom_55_5,atom_55_6).
first_bound_atom(bond1072,atom_55_5).
second_bound_atom(bond1072,atom_55_6).
single_bond(bond1072).
non_stereo_bond(bond1072).
either_ring_or_chain_topology(bond1072).
unmarked(bond1072).
has_binding_with(atom_55_6,atom_55_7).
first_bound_atom(bond1073,atom_55_6).
second_bound_atom(bond1073,atom_55_7).
double_bond(bond1073).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1073).
either_ring_or_chain_topology(bond1073).
unmarked(bond1073).
has_binding_with(atom_55_6,atom_55_9).
first_bound_atom(bond1074,atom_55_6).
second_bound_atom(bond1074,atom_55_9).
single_bond(bond1074).
non_stereo_bond(bond1074).
either_ring_or_chain_topology(bond1074).
unmarked(bond1074).
has_binding_with(atom_55_7,atom_55_8).
first_bound_atom(bond1075,atom_55_7).
second_bound_atom(bond1075,atom_55_8).
single_bond(bond1075).
non_stereo_bond(bond1075).
either_ring_or_chain_topology(bond1075).
unmarked(bond1075).
has_binding_with(atom_55_10,atom_55_11).
first_bound_atom(bond1076,atom_55_10).
second_bound_atom(bond1076,atom_55_11).
single_bond(bond1076).
non_stereo_bond(bond1076).
either_ring_or_chain_topology(bond1076).
unmarked(bond1076).
has_binding_with(atom_55_12,atom_55_13).
first_bound_atom(bond1077,atom_55_12).
second_bound_atom(bond1077,atom_55_13).
double_bond(bond1077).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1077).
either_ring_or_chain_topology(bond1077).
unmarked(bond1077).
has_binding_with(atom_55_12,atom_55_17).
first_bound_atom(bond1078,atom_55_12).
second_bound_atom(bond1078,atom_55_17).
single_bond(bond1078).
non_stereo_bond(bond1078).
either_ring_or_chain_topology(bond1078).
unmarked(bond1078).
has_binding_with(atom_55_13,atom_55_14).
first_bound_atom(bond1079,atom_55_13).
second_bound_atom(bond1079,atom_55_14).
single_bond(bond1079).
non_stereo_bond(bond1079).
either_ring_or_chain_topology(bond1079).
unmarked(bond1079).
has_binding_with(atom_55_14,atom_55_15).
first_bound_atom(bond1080,atom_55_14).
second_bound_atom(bond1080,atom_55_15).
double_bond(bond1080).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1080).
either_ring_or_chain_topology(bond1080).
unmarked(bond1080).
has_binding_with(atom_55_15,atom_55_16).
first_bound_atom(bond1081,atom_55_15).
second_bound_atom(bond1081,atom_55_16).
single_bond(bond1081).
non_stereo_bond(bond1081).
either_ring_or_chain_topology(bond1081).
unmarked(bond1081).
has_binding_with(atom_55_15,atom_55_18).
first_bound_atom(bond1082,atom_55_15).
second_bound_atom(bond1082,atom_55_18).
single_bond(bond1082).
non_stereo_bond(bond1082).
either_ring_or_chain_topology(bond1082).
unmarked(bond1082).
has_binding_with(atom_55_16,atom_55_17).
first_bound_atom(bond1083,atom_55_16).
second_bound_atom(bond1083,atom_55_17).
double_bond(bond1083).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1083).
either_ring_or_chain_topology(bond1083).
unmarked(bond1083).
has_binding_with(atom_55_19,atom_55_20).
first_bound_atom(bond1084,atom_55_19).
second_bound_atom(bond1084,atom_55_20).
single_bond(bond1084).
non_stereo_bond(bond1084).
either_ring_or_chain_topology(bond1084).
unmarked(bond1084).
is_atom(atom_55_1).
atom_number(molecule55,atom_55_1,1).
atom_coordinate_x(atom_55_1,6.0553).
atom_coordinate_y(atom_55_1,-3.7463).
atom_coordinate_z(atom_55_1,0.0000).
atom_symbol(atom_55_1,c).
mass_difference(atom_55_1,0).
charge(atom_55_1,0).
atom_atom_mapping_number(atom_55_1,0).
is_atom(atom_55_2).
atom_number(molecule55,atom_55_2,2).
atom_coordinate_x(atom_55_2,5.3988).
atom_coordinate_y(atom_55_2,-2.6032).
atom_coordinate_z(atom_55_2,0.0000).
atom_symbol(atom_55_2,c).
mass_difference(atom_55_2,0).
charge(atom_55_2,0).
atom_atom_mapping_number(atom_55_2,0).
is_atom(atom_55_3).
atom_number(molecule55,atom_55_3,3).
atom_coordinate_x(atom_55_3,3.8482).
atom_coordinate_y(atom_55_3,-2.5919).
atom_coordinate_z(atom_55_3,0.0000).
atom_symbol(atom_55_3,c).
mass_difference(atom_55_3,0).
charge(atom_55_3,0).
atom_atom_mapping_number(atom_55_3,0).
is_atom(atom_55_4).
atom_number(molecule55,atom_55_4,4).
atom_coordinate_x(atom_55_4,3.1691).
atom_coordinate_y(atom_55_4,-3.7237).
atom_coordinate_z(atom_55_4,0.0000).
atom_symbol(atom_55_4,c).
mass_difference(atom_55_4,0).
charge(atom_55_4,0).
atom_atom_mapping_number(atom_55_4,0).
is_atom(atom_55_5).
atom_number(molecule55,atom_55_5,5).
atom_coordinate_x(atom_55_5,1.9807).
atom_coordinate_y(atom_55_5,-3.7011).
atom_coordinate_z(atom_55_5,0.0000).
atom_symbol(atom_55_5,c).
mass_difference(atom_55_5,0).
charge(atom_55_5,0).
atom_atom_mapping_number(atom_55_5,0).
is_atom(atom_55_6).
atom_number(molecule55,atom_55_6,6).
atom_coordinate_x(atom_55_6,1.3129).
atom_coordinate_y(atom_55_6,-2.5692).
atom_coordinate_z(atom_55_6,0.0000).
atom_symbol(atom_55_6,c).
mass_difference(atom_55_6,0).
charge(atom_55_6,0).
atom_atom_mapping_number(atom_55_6,0).
is_atom(atom_55_7).
atom_number(molecule55,atom_55_7,7).
atom_coordinate_x(atom_55_7,1.9581).
atom_coordinate_y(atom_55_7,-1.4261).
atom_coordinate_z(atom_55_7,0.0000).
atom_symbol(atom_55_7,c).
mass_difference(atom_55_7,0).
charge(atom_55_7,0).
atom_atom_mapping_number(atom_55_7,0).
is_atom(atom_55_8).
atom_number(molecule55,atom_55_8,8).
atom_coordinate_x(atom_55_8,3.2031).
atom_coordinate_y(atom_55_8,-1.4374).
atom_coordinate_z(atom_55_8,0.0000).
atom_symbol(atom_55_8,c).
mass_difference(atom_55_8,0).
charge(atom_55_8,0).
atom_atom_mapping_number(atom_55_8,0).
is_atom(atom_55_9).
atom_number(molecule55,atom_55_9,9).
atom_coordinate_x(atom_55_9,0.0000).
atom_coordinate_y(atom_55_9,-2.5806).
atom_coordinate_z(atom_55_9,0.0000).
atom_symbol(atom_55_9,o).
mass_difference(atom_55_9,0).
charge(atom_55_9,0).
atom_atom_mapping_number(atom_55_9,0).
is_atom(atom_55_10).
atom_number(molecule55,atom_55_10,10).
atom_coordinate_x(atom_55_10,5.9874).
atom_coordinate_y(atom_55_10,-1.1431).
atom_coordinate_z(atom_55_10,0.0000).
atom_symbol(atom_55_10,c).
mass_difference(atom_55_10,0).
charge(atom_55_10,0).
atom_atom_mapping_number(atom_55_10,0).
is_atom(atom_55_11).
atom_number(molecule55,atom_55_11,11).
atom_coordinate_x(atom_55_11,5.3309).
atom_coordinate_y(atom_55_11,0.0000).
atom_coordinate_z(atom_55_11,0.0000).
atom_symbol(atom_55_11,c).
mass_difference(atom_55_11,0).
charge(atom_55_11,0).
atom_atom_mapping_number(atom_55_11,0).
is_atom(atom_55_12).
atom_number(molecule55,atom_55_12,12).
atom_coordinate_x(atom_55_12,7.3682).
atom_coordinate_y(atom_55_12,-3.7463).
atom_coordinate_z(atom_55_12,0.0000).
atom_symbol(atom_55_12,c).
mass_difference(atom_55_12,0).
charge(atom_55_12,0).
atom_atom_mapping_number(atom_55_12,0).
is_atom(atom_55_13).
atom_number(molecule55,atom_55_13,13).
atom_coordinate_x(atom_55_13,8.0360).
atom_coordinate_y(atom_55_13,-2.6032).
atom_coordinate_z(atom_55_13,0.0000).
atom_symbol(atom_55_13,c).
mass_difference(atom_55_13,0).
charge(atom_55_13,0).
atom_atom_mapping_number(atom_55_13,0).
is_atom(atom_55_14).
atom_number(molecule55,atom_55_14,14).
atom_coordinate_x(atom_55_14,9.3489).
atom_coordinate_y(atom_55_14,-2.6145).
atom_coordinate_z(atom_55_14,0.0000).
atom_symbol(atom_55_14,c).
mass_difference(atom_55_14,0).
charge(atom_55_14,0).
atom_atom_mapping_number(atom_55_14,0).
is_atom(atom_55_15).
atom_number(molecule55,atom_55_15,15).
atom_coordinate_x(atom_55_15,10.0053).
atom_coordinate_y(atom_55_15,-3.7463).
atom_coordinate_z(atom_55_15,0.0000).
atom_symbol(atom_55_15,c).
mass_difference(atom_55_15,0).
charge(atom_55_15,0).
atom_atom_mapping_number(atom_55_15,0).
is_atom(atom_55_16).
atom_number(molecule55,atom_55_16,16).
atom_coordinate_x(atom_55_16,9.3376).
atom_coordinate_y(atom_55_16,-4.8895).
atom_coordinate_z(atom_55_16,0.0000).
atom_symbol(atom_55_16,c).
mass_difference(atom_55_16,0).
charge(atom_55_16,0).
atom_atom_mapping_number(atom_55_16,0).
is_atom(atom_55_17).
atom_number(molecule55,atom_55_17,17).
atom_coordinate_x(atom_55_17,8.0246).
atom_coordinate_y(atom_55_17,-4.8895).
atom_coordinate_z(atom_55_17,0.0000).
atom_symbol(atom_55_17,c).
mass_difference(atom_55_17,0).
charge(atom_55_17,0).
atom_atom_mapping_number(atom_55_17,0).
is_atom(atom_55_18).
atom_number(molecule55,atom_55_18,18).
atom_coordinate_x(atom_55_18,11.3183).
atom_coordinate_y(atom_55_18,-3.7577).
atom_coordinate_z(atom_55_18,0.0000).
atom_symbol(atom_55_18,o).
mass_difference(atom_55_18,0).
charge(atom_55_18,0).
atom_atom_mapping_number(atom_55_18,0).
is_atom(atom_55_19).
atom_number(molecule55,atom_55_19,19).
atom_coordinate_x(atom_55_19,5.3988).
atom_coordinate_y(atom_55_19,-4.8782).
atom_coordinate_z(atom_55_19,0.0000).
atom_symbol(atom_55_19,c).
mass_difference(atom_55_19,0).
charge(atom_55_19,0).
atom_atom_mapping_number(atom_55_19,0).
is_atom(atom_55_20).
atom_number(molecule55,atom_55_20,20).
atom_coordinate_x(atom_55_20,6.0553).
atom_coordinate_y(atom_55_20,-6.0213).
atom_coordinate_z(atom_55_20,0.0000).
atom_symbol(atom_55_20,c).
mass_difference(atom_55_20,0).
charge(atom_55_20,0).
atom_atom_mapping_number(atom_55_20,0).
dsstox_rid(molecule55,22362).
dsstox_cid(molecule55,465).
dsstox_generic_sid(molecule55,20465).
% const022d44f06936b23932c03e9ce46d46553148eff4434b19aba8120549 --> 55_NCTRER_v4b
dsstox_fileid(molecule55,const022d44f06936b23932c03e9ce46d46553148eff4434b19aba8120549).
structure_formula(molecule55,c18h20o2).
structure_molecularweight(molecule55,268.3502).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule55,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule55,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule55,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const2325149b60ac5a3e0eaf787c923c0993b0b1c7888e52c5b806e9236e --> diethylstilbestrol (DES)
testsubstance_chemicalname(molecule55,const2325149b60ac5a3e0eaf787c923c0993b0b1c7888e52c5b806e9236e).
% constde207f01d53e397054b9aaaf63933021efbb78717f11a9745f0749ab --> 56-53-1
testsubstance_casrn(molecule55,constde207f01d53e397054b9aaaf63933021efbb78717f11a9745f0749ab).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule55,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule55,stereochem).
% const2eb31d5fe8d75cdbd2fc4ee4d677cba486131de111b226ec3e729535 --> 4,4'-(3E)-hex-3-ene-3,4-diyldiphenol
structure_chemicalname_iupac(molecule55,const2eb31d5fe8d75cdbd2fc4ee4d677cba486131de111b226ec3e729535).
% conste508bf94d27db49fa0ffc0e976777dcb8d8760bdf3952b47840b3864 --> OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1
structure_smiles(molecule55,conste508bf94d27db49fa0ffc0e976777dcb8d8760bdf3952b47840b3864).
% conste508bf94d27db49fa0ffc0e976777dcb8d8760bdf3952b47840b3864 --> OC2=CC=C(C=C2)/C(CC)=C(CC)/C1=CC=C(O)C=C1
structure_parent_smiles(molecule55,conste508bf94d27db49fa0ffc0e976777dcb8d8760bdf3952b47840b3864).
% const419c76df0903dc2e75217ef9524fabdf1d8433592894e4494825f80a --> InChI=1/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+
structure_inchi(molecule55,const419c76df0903dc2e75217ef9524fabdf1d8433592894e4494825f80a).
% const1da4971bf629b6541dc3b738e312241c91da1a2e522ad8c723e1247e --> RGLYKWWBQGJZGM-ISLYRVAYBW
structure_inchikey(molecule55,const1da4971bf629b6541dc3b738e312241c91da1a2e522ad8c723e1247e).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule55,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule55,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule55,rat).
% constdf400b65458c2e8941619799100fadf1fcd0c15316af4ee19a07caad --> DES Derivatives
chemclass_erb(molecule55,constdf400b65458c2e8941619799100fadf1fcd0c15316af4ee19a07caad).
er_rba(molecule55,398.1).
log_er_rba(molecule55,2.6).
mean_er_rba_chemclass(molecule55,2.14).
f1_ring(molecule55,1).
f2_aromaticring(molecule55,1).
f3_phenolicring(molecule55,1).
f4_heteroatom(molecule55,0).
f5_phenol3nphenyl(molecule55,1).
f6_otherkeyfeatures(molecule55,0).
logp(molecule55,5.64).
number_of_atoms(molecule56,17).
number_of_bonds(molecule56,18).
number_of_atom_lists(molecule56,0).
has_binding_with(atom_56_1,atom_56_2).
first_bound_atom(bond1085,atom_56_1).
second_bound_atom(bond1085,atom_56_2).
single_bond(bond1085).
non_stereo_bond(bond1085).
either_ring_or_chain_topology(bond1085).
unmarked(bond1085).
has_binding_with(atom_56_2,atom_56_3).
first_bound_atom(bond1086,atom_56_2).
second_bound_atom(bond1086,atom_56_3).
single_bond(bond1086).
non_stereo_bond(bond1086).
either_ring_or_chain_topology(bond1086).
unmarked(bond1086).
has_binding_with(atom_56_2,atom_56_10).
first_bound_atom(bond1087,atom_56_2).
second_bound_atom(bond1087,atom_56_10).
single_bond(bond1087).
non_stereo_bond(bond1087).
either_ring_or_chain_topology(bond1087).
unmarked(bond1087).
has_binding_with(atom_56_2,atom_56_17).
first_bound_atom(bond1088,atom_56_2).
second_bound_atom(bond1088,atom_56_17).
single_bond(bond1088).
non_stereo_bond(bond1088).
either_ring_or_chain_topology(bond1088).
unmarked(bond1088).
has_binding_with(atom_56_3,atom_56_4).
first_bound_atom(bond1089,atom_56_3).
second_bound_atom(bond1089,atom_56_4).
double_bond(bond1089).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1089).
either_ring_or_chain_topology(bond1089).
unmarked(bond1089).
has_binding_with(atom_56_3,atom_56_8).
first_bound_atom(bond1090,atom_56_3).
second_bound_atom(bond1090,atom_56_8).
single_bond(bond1090).
non_stereo_bond(bond1090).
either_ring_or_chain_topology(bond1090).
unmarked(bond1090).
has_binding_with(atom_56_4,atom_56_5).
first_bound_atom(bond1091,atom_56_4).
second_bound_atom(bond1091,atom_56_5).
single_bond(bond1091).
non_stereo_bond(bond1091).
either_ring_or_chain_topology(bond1091).
unmarked(bond1091).
has_binding_with(atom_56_5,atom_56_6).
first_bound_atom(bond1092,atom_56_5).
second_bound_atom(bond1092,atom_56_6).
double_bond(bond1092).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1092).
either_ring_or_chain_topology(bond1092).
unmarked(bond1092).
has_binding_with(atom_56_6,atom_56_7).
first_bound_atom(bond1093,atom_56_6).
second_bound_atom(bond1093,atom_56_7).
single_bond(bond1093).
non_stereo_bond(bond1093).
either_ring_or_chain_topology(bond1093).
unmarked(bond1093).
has_binding_with(atom_56_6,atom_56_9).
first_bound_atom(bond1094,atom_56_6).
second_bound_atom(bond1094,atom_56_9).
single_bond(bond1094).
non_stereo_bond(bond1094).
either_ring_or_chain_topology(bond1094).
unmarked(bond1094).
has_binding_with(atom_56_7,atom_56_8).
first_bound_atom(bond1095,atom_56_7).
second_bound_atom(bond1095,atom_56_8).
double_bond(bond1095).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1095).
either_ring_or_chain_topology(bond1095).
unmarked(bond1095).
has_binding_with(atom_56_10,atom_56_11).
first_bound_atom(bond1096,atom_56_10).
second_bound_atom(bond1096,atom_56_11).
double_bond(bond1096).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1096).
either_ring_or_chain_topology(bond1096).
unmarked(bond1096).
has_binding_with(atom_56_10,atom_56_15).
first_bound_atom(bond1097,atom_56_10).
second_bound_atom(bond1097,atom_56_15).
single_bond(bond1097).
non_stereo_bond(bond1097).
either_ring_or_chain_topology(bond1097).
unmarked(bond1097).
has_binding_with(atom_56_11,atom_56_12).
first_bound_atom(bond1098,atom_56_11).
second_bound_atom(bond1098,atom_56_12).
single_bond(bond1098).
non_stereo_bond(bond1098).
either_ring_or_chain_topology(bond1098).
unmarked(bond1098).
has_binding_with(atom_56_12,atom_56_13).
first_bound_atom(bond1099,atom_56_12).
second_bound_atom(bond1099,atom_56_13).
double_bond(bond1099).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1099).
either_ring_or_chain_topology(bond1099).
unmarked(bond1099).
has_binding_with(atom_56_13,atom_56_14).
first_bound_atom(bond1100,atom_56_13).
second_bound_atom(bond1100,atom_56_14).
single_bond(bond1100).
non_stereo_bond(bond1100).
either_ring_or_chain_topology(bond1100).
unmarked(bond1100).
has_binding_with(atom_56_13,atom_56_16).
first_bound_atom(bond1101,atom_56_13).
second_bound_atom(bond1101,atom_56_16).
single_bond(bond1101).
non_stereo_bond(bond1101).
either_ring_or_chain_topology(bond1101).
unmarked(bond1101).
has_binding_with(atom_56_14,atom_56_15).
first_bound_atom(bond1102,atom_56_14).
second_bound_atom(bond1102,atom_56_15).
double_bond(bond1102).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1102).
either_ring_or_chain_topology(bond1102).
unmarked(bond1102).
is_atom(atom_56_1).
atom_number(molecule56,atom_56_1,1).
atom_coordinate_x(atom_56_1,2.8233).
atom_coordinate_y(atom_56_1,0.0000).
atom_coordinate_z(atom_56_1,0.0000).
atom_symbol(atom_56_1,c).
mass_difference(atom_56_1,0).
charge(atom_56_1,0).
atom_atom_mapping_number(atom_56_1,0).
is_atom(atom_56_2).
atom_number(molecule56,atom_56_2,2).
atom_coordinate_x(atom_56_2,3.7620).
atom_coordinate_y(atom_56_2,-0.9386).
atom_coordinate_z(atom_56_2,0.0000).
atom_symbol(atom_56_2,c).
mass_difference(atom_56_2,0).
charge(atom_56_2,0).
atom_atom_mapping_number(atom_56_2,0).
is_atom(atom_56_3).
atom_number(molecule56,atom_56_3,3).
atom_coordinate_x(atom_56_3,4.7006).
atom_coordinate_y(atom_56_3,-1.8773).
atom_coordinate_z(atom_56_3,0.0000).
atom_symbol(atom_56_3,c).
mass_difference(atom_56_3,0).
charge(atom_56_3,0).
atom_atom_mapping_number(atom_56_3,0).
is_atom(atom_56_4).
atom_number(molecule56,atom_56_4,4).
atom_coordinate_x(atom_56_4,5.9744).
atom_coordinate_y(atom_56_4,-1.5867).
atom_coordinate_z(atom_56_4,0.0000).
atom_symbol(atom_56_4,c).
mass_difference(atom_56_4,0).
charge(atom_56_4,0).
atom_atom_mapping_number(atom_56_4,0).
is_atom(atom_56_5).
atom_number(molecule56,atom_56_5,5).
atom_coordinate_x(atom_56_5,6.8907).
atom_coordinate_y(atom_56_5,-2.5477).
atom_coordinate_z(atom_56_5,0.0000).
atom_symbol(atom_56_5,c).
mass_difference(atom_56_5,0).
charge(atom_56_5,0).
atom_atom_mapping_number(atom_56_5,0).
is_atom(atom_56_6).
atom_number(molecule56,atom_56_6,6).
atom_coordinate_x(atom_56_6,6.5108).
atom_coordinate_y(atom_56_6,-3.8364).
atom_coordinate_z(atom_56_6,0.0000).
atom_symbol(atom_56_6,c).
mass_difference(atom_56_6,0).
charge(atom_56_6,0).
atom_atom_mapping_number(atom_56_6,0).
is_atom(atom_56_7).
atom_number(molecule56,atom_56_7,7).
atom_coordinate_x(atom_56_7,5.2295).
atom_coordinate_y(atom_56_7,-4.1419).
atom_coordinate_z(atom_56_7,0.0000).
atom_symbol(atom_56_7,c).
mass_difference(atom_56_7,0).
charge(atom_56_7,0).
atom_atom_mapping_number(atom_56_7,0).
is_atom(atom_56_8).
atom_number(molecule56,atom_56_8,8).
atom_coordinate_x(atom_56_8,4.3058).
atom_coordinate_y(atom_56_8,-3.1735).
atom_coordinate_z(atom_56_8,0.0000).
atom_symbol(atom_56_8,c).
mass_difference(atom_56_8,0).
charge(atom_56_8,0).
atom_atom_mapping_number(atom_56_8,0).
is_atom(atom_56_9).
atom_number(molecule56,atom_56_9,9).
atom_coordinate_x(atom_56_9,7.4494).
atom_coordinate_y(atom_56_9,-4.7751).
atom_coordinate_z(atom_56_9,0.0000).
atom_symbol(atom_56_9,o).
mass_difference(atom_56_9,0).
charge(atom_56_9,0).
atom_atom_mapping_number(atom_56_9,0).
is_atom(atom_56_10).
atom_number(molecule56,atom_56_10,10).
atom_coordinate_x(atom_56_10,2.8233).
atom_coordinate_y(atom_56_10,-1.8773).
atom_coordinate_z(atom_56_10,0.0000).
atom_symbol(atom_56_10,c).
mass_difference(atom_56_10,0).
charge(atom_56_10,0).
atom_atom_mapping_number(atom_56_10,0).
is_atom(atom_56_11).
atom_number(molecule56,atom_56_11,11).
atom_coordinate_x(atom_56_11,3.1660).
atom_coordinate_y(atom_56_11,-3.1660).
atom_coordinate_z(atom_56_11,0.0000).
atom_symbol(atom_56_11,c).
mass_difference(atom_56_11,0).
charge(atom_56_11,0).
atom_atom_mapping_number(atom_56_11,0).
is_atom(atom_56_12).
atom_number(molecule56,atom_56_12,12).
atom_coordinate_x(atom_56_12,2.2274).
atom_coordinate_y(atom_56_12,-4.1046).
atom_coordinate_z(atom_56_12,0.0000).
atom_symbol(atom_56_12,c).
mass_difference(atom_56_12,0).
charge(atom_56_12,0).
atom_atom_mapping_number(atom_56_12,0).
is_atom(atom_56_13).
atom_number(molecule56,atom_56_13,13).
atom_coordinate_x(atom_56_13,0.9386).
atom_coordinate_y(atom_56_13,-3.7620).
atom_coordinate_z(atom_56_13,0.0000).
atom_symbol(atom_56_13,c).
mass_difference(atom_56_13,0).
charge(atom_56_13,0).
atom_atom_mapping_number(atom_56_13,0).
is_atom(atom_56_14).
atom_number(molecule56,atom_56_14,14).
atom_coordinate_x(atom_56_14,0.5960).
atom_coordinate_y(atom_56_14,-2.4807).
atom_coordinate_z(atom_56_14,0.0000).
atom_symbol(atom_56_14,c).
mass_difference(atom_56_14,0).
charge(atom_56_14,0).
atom_atom_mapping_number(atom_56_14,0).
is_atom(atom_56_15).
atom_number(molecule56,atom_56_15,15).
atom_coordinate_x(atom_56_15,1.5346).
atom_coordinate_y(atom_56_15,-1.5346).
atom_coordinate_z(atom_56_15,0.0000).
atom_symbol(atom_56_15,c).
mass_difference(atom_56_15,0).
charge(atom_56_15,0).
atom_atom_mapping_number(atom_56_15,0).
is_atom(atom_56_16).
atom_number(molecule56,atom_56_16,16).
atom_coordinate_x(atom_56_16,0.0000).
atom_coordinate_y(atom_56_16,-4.7006).
atom_coordinate_z(atom_56_16,0.0000).
atom_symbol(atom_56_16,o).
mass_difference(atom_56_16,0).
charge(atom_56_16,0).
atom_atom_mapping_number(atom_56_16,0).
is_atom(atom_56_17).
atom_number(molecule56,atom_56_17,17).
atom_coordinate_x(atom_56_17,4.7006).
atom_coordinate_y(atom_56_17,0.0000).
atom_coordinate_z(atom_56_17,0.0000).
atom_symbol(atom_56_17,c).
mass_difference(atom_56_17,0).
charge(atom_56_17,0).
atom_atom_mapping_number(atom_56_17,0).
dsstox_rid(molecule56,22363).
dsstox_cid(molecule56,182).
dsstox_generic_sid(molecule56,20182).
% const44d82b3aa85565454bb97bdec454b96d7ad3b41245fa27e13329d6d7 --> 56_NCTRER_v4b
dsstox_fileid(molecule56,const44d82b3aa85565454bb97bdec454b96d7ad3b41245fa27e13329d6d7).
structure_formula(molecule56,c15h16o2).
structure_molecularweight(molecule56,228.2902).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule56,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule56,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule56,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const1033d5d3331f049c8bd2b213e03be482f78339030bbfeece014686cf --> bisphenol A
testsubstance_chemicalname(molecule56,const1033d5d3331f049c8bd2b213e03be482f78339030bbfeece014686cf).
% constacab6e2594f32336efbfcf4f142be81a8eec0a6c203ae28ef0748970 --> 80-05-7
testsubstance_casrn(molecule56,constacab6e2594f32336efbfcf4f142be81a8eec0a6c203ae28ef0748970).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule56,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const2eaed0b26914d7ae9d6337511613b7d1b6023a3a34225bcab02bedd7 --> 4,4'-propane-2,2-diyldiphenol
structure_chemicalname_iupac(molecule56,const2eaed0b26914d7ae9d6337511613b7d1b6023a3a34225bcab02bedd7).
% constc3d04f696dd2937b8c5a0d735fab1a92891060a8ecd6b3d9473aadd2 --> C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C
structure_smiles(molecule56,constc3d04f696dd2937b8c5a0d735fab1a92891060a8ecd6b3d9473aadd2).
% constc3d04f696dd2937b8c5a0d735fab1a92891060a8ecd6b3d9473aadd2 --> C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(C)C
structure_parent_smiles(molecule56,constc3d04f696dd2937b8c5a0d735fab1a92891060a8ecd6b3d9473aadd2).
% constfe065977cdbde1586f1375a8c4cc4bb758e2cce92b9191189641b346 --> InChI=1/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
structure_inchi(molecule56,constfe065977cdbde1586f1375a8c4cc4bb758e2cce92b9191189641b346).
% const26e2783054ab730d5a96e7bd876a237ad8d98b225a4d62f3ed0a0e1f --> IISBACLAFKSPIT-UHFFFAOYAI
structure_inchikey(molecule56,const26e2783054ab730d5a96e7bd876a237ad8d98b225a4d62f3ed0a0e1f).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule56,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule56,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule56,rat).
% const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162 --> Diphenylmethanes Diphenolalkanes
chemclass_erb(molecule56,const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162).
er_rba(molecule56,0.0078).
log_er_rba(molecule56,-2.11).
mean_er_rba_chemclass(molecule56,0.0087).
f1_ring(molecule56,1).
f2_aromaticring(molecule56,1).
f3_phenolicring(molecule56,1).
f4_heteroatom(molecule56,0).
f5_phenol3nphenyl(molecule56,1).
f6_otherkeyfeatures(molecule56,0).
logp(molecule56,3.64).
number_of_atoms(molecule57,25).
number_of_bonds(molecule57,28).
number_of_atom_lists(molecule57,0).
has_binding_with(atom_57_1,atom_57_2).
first_bound_atom(bond1103,atom_57_1).
second_bound_atom(bond1103,atom_57_2).
single_bond(bond1103).
non_stereo_bond(bond1103).
either_ring_or_chain_topology(bond1103).
unmarked(bond1103).
has_binding_with(atom_57_1,atom_57_10).
first_bound_atom(bond1104,atom_57_1).
second_bound_atom(bond1104,atom_57_10).
single_bond(bond1104).
non_stereo_bond(bond1104).
either_ring_or_chain_topology(bond1104).
unmarked(bond1104).
has_binding_with(atom_57_1,atom_57_18).
first_bound_atom(bond1105,atom_57_1).
second_bound_atom(bond1105,atom_57_18).
single_bond(bond1105).
non_stereo_bond(bond1105).
either_ring_or_chain_topology(bond1105).
unmarked(bond1105).
has_binding_with(atom_57_1,atom_57_20).
first_bound_atom(bond1106,atom_57_1).
second_bound_atom(bond1106,atom_57_20).
single_bond(bond1106).
single_bond_up_stereochemistry(bond1106).
either_ring_or_chain_topology(bond1106).
unmarked(bond1106).
has_binding_with(atom_57_2,atom_57_3).
first_bound_atom(bond1107,atom_57_2).
second_bound_atom(bond1107,atom_57_3).
single_bond(bond1107).
non_stereo_bond(bond1107).
either_ring_or_chain_topology(bond1107).
unmarked(bond1107).
has_binding_with(atom_57_2,atom_57_16).
first_bound_atom(bond1108,atom_57_2).
second_bound_atom(bond1108,atom_57_16).
single_bond(bond1108).
non_stereo_bond(bond1108).
either_ring_or_chain_topology(bond1108).
unmarked(bond1108).
has_binding_with(atom_57_2,atom_57_23).
first_bound_atom(bond1109,atom_57_2).
second_bound_atom(bond1109,atom_57_23).
single_bond(bond1109).
single_bond_down_stereochemistry(bond1109).
either_ring_or_chain_topology(bond1109).
unmarked(bond1109).
has_binding_with(atom_57_3,atom_57_4).
first_bound_atom(bond1110,atom_57_3).
second_bound_atom(bond1110,atom_57_4).
single_bond(bond1110).
non_stereo_bond(bond1110).
either_ring_or_chain_topology(bond1110).
unmarked(bond1110).
has_binding_with(atom_57_3,atom_57_8).
first_bound_atom(bond1111,atom_57_3).
second_bound_atom(bond1111,atom_57_8).
single_bond(bond1111).
non_stereo_bond(bond1111).
either_ring_or_chain_topology(bond1111).
unmarked(bond1111).
has_binding_with(atom_57_3,atom_57_21).
first_bound_atom(bond1112,atom_57_3).
second_bound_atom(bond1112,atom_57_21).
single_bond(bond1112).
single_bond_up_stereochemistry(bond1112).
either_ring_or_chain_topology(bond1112).
unmarked(bond1112).
has_binding_with(atom_57_4,atom_57_5).
first_bound_atom(bond1113,atom_57_4).
second_bound_atom(bond1113,atom_57_5).
single_bond(bond1113).
non_stereo_bond(bond1113).
either_ring_or_chain_topology(bond1113).
unmarked(bond1113).
has_binding_with(atom_57_5,atom_57_6).
first_bound_atom(bond1114,atom_57_5).
second_bound_atom(bond1114,atom_57_6).
single_bond(bond1114).
non_stereo_bond(bond1114).
either_ring_or_chain_topology(bond1114).
unmarked(bond1114).
has_binding_with(atom_57_6,atom_57_7).
first_bound_atom(bond1115,atom_57_6).
second_bound_atom(bond1115,atom_57_7).
single_bond(bond1115).
non_stereo_bond(bond1115).
either_ring_or_chain_topology(bond1115).
unmarked(bond1115).
has_binding_with(atom_57_6,atom_57_15).
first_bound_atom(bond1116,atom_57_6).
second_bound_atom(bond1116,atom_57_15).
single_bond(bond1116).
non_stereo_bond(bond1116).
either_ring_or_chain_topology(bond1116).
unmarked(bond1116).
has_binding_with(atom_57_6,atom_57_25).
first_bound_atom(bond1117,atom_57_6).
second_bound_atom(bond1117,atom_57_25).
single_bond(bond1117).
single_bond_down_stereochemistry(bond1117).
either_ring_or_chain_topology(bond1117).
unmarked(bond1117).
has_binding_with(atom_57_7,atom_57_8).
first_bound_atom(bond1118,atom_57_7).
second_bound_atom(bond1118,atom_57_8).
single_bond(bond1118).
non_stereo_bond(bond1118).
either_ring_or_chain_topology(bond1118).
unmarked(bond1118).
has_binding_with(atom_57_7,atom_57_11).
first_bound_atom(bond1119,atom_57_7).
second_bound_atom(bond1119,atom_57_11).
single_bond(bond1119).
non_stereo_bond(bond1119).
either_ring_or_chain_topology(bond1119).
unmarked(bond1119).
has_binding_with(atom_57_7,atom_57_24).
first_bound_atom(bond1120,atom_57_7).
second_bound_atom(bond1120,atom_57_24).
single_bond(bond1120).
single_bond_up_stereochemistry(bond1120).
either_ring_or_chain_topology(bond1120).
unmarked(bond1120).
has_binding_with(atom_57_8,atom_57_9).
first_bound_atom(bond1121,atom_57_8).
second_bound_atom(bond1121,atom_57_9).
single_bond(bond1121).
non_stereo_bond(bond1121).
either_ring_or_chain_topology(bond1121).
unmarked(bond1121).
has_binding_with(atom_57_8,atom_57_22).
first_bound_atom(bond1122,atom_57_8).
second_bound_atom(bond1122,atom_57_22).
single_bond(bond1122).
single_bond_down_stereochemistry(bond1122).
either_ring_or_chain_topology(bond1122).
unmarked(bond1122).
has_binding_with(atom_57_9,atom_57_10).
first_bound_atom(bond1123,atom_57_9).
second_bound_atom(bond1123,atom_57_10).
single_bond(bond1123).
non_stereo_bond(bond1123).
either_ring_or_chain_topology(bond1123).
unmarked(bond1123).
has_binding_with(atom_57_11,atom_57_12).
first_bound_atom(bond1124,atom_57_11).
second_bound_atom(bond1124,atom_57_12).
single_bond(bond1124).
non_stereo_bond(bond1124).
either_ring_or_chain_topology(bond1124).
unmarked(bond1124).
has_binding_with(atom_57_12,atom_57_13).
first_bound_atom(bond1125,atom_57_12).
second_bound_atom(bond1125,atom_57_13).
single_bond(bond1125).
non_stereo_bond(bond1125).
either_ring_or_chain_topology(bond1125).
unmarked(bond1125).
has_binding_with(atom_57_13,atom_57_14).
first_bound_atom(bond1126,atom_57_13).
second_bound_atom(bond1126,atom_57_14).
double_bond(bond1126).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1126).
either_ring_or_chain_topology(bond1126).
unmarked(bond1126).
has_binding_with(atom_57_13,atom_57_15).
first_bound_atom(bond1127,atom_57_13).
second_bound_atom(bond1127,atom_57_15).
single_bond(bond1127).
non_stereo_bond(bond1127).
either_ring_or_chain_topology(bond1127).
unmarked(bond1127).
has_binding_with(atom_57_16,atom_57_17).
first_bound_atom(bond1128,atom_57_16).
second_bound_atom(bond1128,atom_57_17).
single_bond(bond1128).
non_stereo_bond(bond1128).
either_ring_or_chain_topology(bond1128).
unmarked(bond1128).
has_binding_with(atom_57_17,atom_57_18).
first_bound_atom(bond1129,atom_57_17).
second_bound_atom(bond1129,atom_57_18).
single_bond(bond1129).
non_stereo_bond(bond1129).
either_ring_or_chain_topology(bond1129).
unmarked(bond1129).
has_binding_with(atom_57_18,atom_57_19).
first_bound_atom(bond1130,atom_57_18).
second_bound_atom(bond1130,atom_57_19).
single_bond(bond1130).
single_bond_up_stereochemistry(bond1130).
either_ring_or_chain_topology(bond1130).
unmarked(bond1130).
is_atom(atom_57_1).
atom_number(molecule57,atom_57_1,1).
atom_coordinate_x(atom_57_1,6.8159).
atom_coordinate_y(atom_57_1,-1.6510).
atom_coordinate_z(atom_57_1,0.0000).
atom_symbol(atom_57_1,c).
mass_difference(atom_57_1,0).
charge(atom_57_1,0).
atom_atom_mapping_number(atom_57_1,0).
is_atom(atom_57_2).
atom_number(molecule57,atom_57_2,2).
atom_coordinate_x(atom_57_2,6.8159).
atom_coordinate_y(atom_57_2,-2.9665).
atom_coordinate_z(atom_57_2,0.0000).
atom_symbol(atom_57_2,c).
mass_difference(atom_57_2,0).
charge(atom_57_2,0).
atom_atom_mapping_number(atom_57_2,0).
is_atom(atom_57_3).
atom_number(molecule57,atom_57_3,3).
atom_coordinate_x(atom_57_3,5.6770).
atom_coordinate_y(atom_57_3,-3.6198).
atom_coordinate_z(atom_57_3,0.0000).
atom_symbol(atom_57_3,c).
mass_difference(atom_57_3,0).
charge(atom_57_3,0).
atom_atom_mapping_number(atom_57_3,0).
is_atom(atom_57_4).
atom_number(molecule57,atom_57_4,4).
atom_coordinate_x(atom_57_4,5.6770).
atom_coordinate_y(atom_57_4,-4.9265).
atom_coordinate_z(atom_57_4,0.0000).
atom_symbol(atom_57_4,c).
mass_difference(atom_57_4,0).
charge(atom_57_4,0).
atom_atom_mapping_number(atom_57_4,0).
is_atom(atom_57_5).
atom_number(molecule57,atom_57_5,5).
atom_coordinate_x(atom_57_5,4.5380).
atom_coordinate_y(atom_57_5,-5.5887).
atom_coordinate_z(atom_57_5,0.0000).
atom_symbol(atom_57_5,c).
mass_difference(atom_57_5,0).
charge(atom_57_5,0).
atom_atom_mapping_number(atom_57_5,0).
is_atom(atom_57_6).
atom_number(molecule57,atom_57_6,6).
atom_coordinate_x(atom_57_6,3.4079).
atom_coordinate_y(atom_57_6,-4.9265).
atom_coordinate_z(atom_57_6,0.0000).
atom_symbol(atom_57_6,c).
mass_difference(atom_57_6,0).
charge(atom_57_6,0).
atom_atom_mapping_number(atom_57_6,0).
is_atom(atom_57_7).
atom_number(molecule57,atom_57_7,7).
atom_coordinate_x(atom_57_7,3.4079).
atom_coordinate_y(atom_57_7,-3.6198).
atom_coordinate_z(atom_57_7,0.0000).
atom_symbol(atom_57_7,c).
mass_difference(atom_57_7,0).
charge(atom_57_7,0).
atom_atom_mapping_number(atom_57_7,0).
is_atom(atom_57_8).
atom_number(molecule57,atom_57_8,8).
atom_coordinate_x(atom_57_8,4.5380).
atom_coordinate_y(atom_57_8,-2.9665).
atom_coordinate_z(atom_57_8,0.0000).
atom_symbol(atom_57_8,c).
mass_difference(atom_57_8,0).
charge(atom_57_8,0).
atom_atom_mapping_number(atom_57_8,0).
is_atom(atom_57_9).
atom_number(molecule57,atom_57_9,9).
atom_coordinate_x(atom_57_9,4.5380).
atom_coordinate_y(atom_57_9,-1.6510).
atom_coordinate_z(atom_57_9,0.0000).
atom_symbol(atom_57_9,c).
mass_difference(atom_57_9,0).
charge(atom_57_9,0).
atom_atom_mapping_number(atom_57_9,0).
is_atom(atom_57_10).
atom_number(molecule57,atom_57_10,10).
atom_coordinate_x(atom_57_10,5.6770).
atom_coordinate_y(atom_57_10,-0.9977).
atom_coordinate_z(atom_57_10,0.0000).
atom_symbol(atom_57_10,c).
mass_difference(atom_57_10,0).
charge(atom_57_10,0).
atom_atom_mapping_number(atom_57_10,0).
is_atom(atom_57_11).
atom_number(molecule57,atom_57_11,11).
atom_coordinate_x(atom_57_11,2.2690).
atom_coordinate_y(atom_57_11,-2.9665).
atom_coordinate_z(atom_57_11,0.0000).
atom_symbol(atom_57_11,c).
mass_difference(atom_57_11,0).
charge(atom_57_11,0).
atom_atom_mapping_number(atom_57_11,0).
is_atom(atom_57_12).
atom_number(molecule57,atom_57_12,12).
atom_coordinate_x(atom_57_12,1.1389).
atom_coordinate_y(atom_57_12,-3.6198).
atom_coordinate_z(atom_57_12,0.0000).
atom_symbol(atom_57_12,c).
mass_difference(atom_57_12,0).
charge(atom_57_12,0).
atom_atom_mapping_number(atom_57_12,0).
is_atom(atom_57_13).
atom_number(molecule57,atom_57_13,13).
atom_coordinate_x(atom_57_13,1.1389).
atom_coordinate_y(atom_57_13,-4.9265).
atom_coordinate_z(atom_57_13,0.0000).
atom_symbol(atom_57_13,c).
mass_difference(atom_57_13,0).
charge(atom_57_13,0).
atom_atom_mapping_number(atom_57_13,0).
is_atom(atom_57_14).
atom_number(molecule57,atom_57_14,14).
atom_coordinate_x(atom_57_14,0.0000).
atom_coordinate_y(atom_57_14,-5.5887).
atom_coordinate_z(atom_57_14,0.0000).
atom_symbol(atom_57_14,o).
mass_difference(atom_57_14,0).
charge(atom_57_14,0).
atom_atom_mapping_number(atom_57_14,0).
is_atom(atom_57_15).
atom_number(molecule57,atom_57_15,15).
atom_coordinate_x(atom_57_15,2.2690).
atom_coordinate_y(atom_57_15,-5.5887).
atom_coordinate_z(atom_57_15,0.0000).
atom_symbol(atom_57_15,c).
mass_difference(atom_57_15,0).
charge(atom_57_15,0).
atom_atom_mapping_number(atom_57_15,0).
is_atom(atom_57_16).
atom_number(molecule57,atom_57_16,16).
atom_coordinate_x(atom_57_16,8.0608).
atom_coordinate_y(atom_57_16,-3.3638).
atom_coordinate_z(atom_57_16,0.0000).
atom_symbol(atom_57_16,c).
mass_difference(atom_57_16,0).
charge(atom_57_16,0).
atom_atom_mapping_number(atom_57_16,0).
is_atom(atom_57_17).
atom_number(molecule57,atom_57_17,17).
atom_coordinate_x(atom_57_17,8.8289).
atom_coordinate_y(atom_57_17,-2.3043).
atom_coordinate_z(atom_57_17,0.0000).
atom_symbol(atom_57_17,c).
mass_difference(atom_57_17,0).
charge(atom_57_17,0).
atom_atom_mapping_number(atom_57_17,0).
is_atom(atom_57_18).
atom_number(molecule57,atom_57_18,18).
atom_coordinate_x(atom_57_18,8.0608).
atom_coordinate_y(atom_57_18,-1.2449).
atom_coordinate_z(atom_57_18,0.0000).
atom_symbol(atom_57_18,c).
mass_difference(atom_57_18,0).
charge(atom_57_18,0).
atom_atom_mapping_number(atom_57_18,0).
is_atom(atom_57_19).
atom_number(molecule57,atom_57_19,19).
atom_coordinate_x(atom_57_19,8.4669).
atom_coordinate_y(atom_57_19,0.0000).
atom_coordinate_z(atom_57_19,0.0000).
atom_symbol(atom_57_19,o).
mass_difference(atom_57_19,0).
charge(atom_57_19,0).
atom_atom_mapping_number(atom_57_19,0).
is_atom(atom_57_20).
atom_number(molecule57,atom_57_20,20).
atom_coordinate_x(atom_57_20,6.8159).
atom_coordinate_y(atom_57_20,-0.2825).
atom_coordinate_z(atom_57_20,0.0000).
atom_symbol(atom_57_20,c).
mass_difference(atom_57_20,0).
charge(atom_57_20,0).
atom_atom_mapping_number(atom_57_20,0).
is_atom(atom_57_21).
atom_number(molecule57,atom_57_21,21).
atom_coordinate_x(atom_57_21,5.6770).
atom_coordinate_y(atom_57_21,-2.4368).
atom_coordinate_z(atom_57_21,0.0000).
atom_symbol(atom_57_21,h).
mass_difference(atom_57_21,0).
charge(atom_57_21,0).
atom_atom_mapping_number(atom_57_21,0).
is_atom(atom_57_22).
atom_number(molecule57,atom_57_22,22).
atom_coordinate_x(atom_57_22,4.5380).
atom_coordinate_y(atom_57_22,-4.3173).
atom_coordinate_z(atom_57_22,0.0000).
atom_symbol(atom_57_22,h).
mass_difference(atom_57_22,0).
charge(atom_57_22,0).
atom_atom_mapping_number(atom_57_22,0).
is_atom(atom_57_23).
atom_number(molecule57,atom_57_23,23).
atom_coordinate_x(atom_57_23,6.8777).
atom_coordinate_y(atom_57_23,-4.3173).
atom_coordinate_z(atom_57_23,0.0000).
atom_symbol(atom_57_23,h).
mass_difference(atom_57_23,0).
charge(atom_57_23,0).
atom_atom_mapping_number(atom_57_23,0).
is_atom(atom_57_24).
atom_number(molecule57,atom_57_24,24).
atom_coordinate_x(atom_57_24,3.4079).
atom_coordinate_y(atom_57_24,-2.1807).
atom_coordinate_z(atom_57_24,0.0000).
atom_symbol(atom_57_24,c).
mass_difference(atom_57_24,0).
charge(atom_57_24,0).
atom_atom_mapping_number(atom_57_24,0).
is_atom(atom_57_25).
atom_number(molecule57,atom_57_25,25).
atom_coordinate_x(atom_57_25,3.4609).
atom_coordinate_y(atom_57_25,-6.6305).
atom_coordinate_z(atom_57_25,0.0000).
atom_symbol(atom_57_25,h).
mass_difference(atom_57_25,0).
charge(atom_57_25,0).
atom_atom_mapping_number(atom_57_25,0).
dsstox_rid(molecule57,22364).
dsstox_cid(molecule57,2364).
dsstox_generic_sid(molecule57,22364).
% const84086ba0584974bd5da2c45b9faa560bbb05fe1fa8585006e14a7d4c --> 57_NCTRER_v4b
dsstox_fileid(molecule57,const84086ba0584974bd5da2c45b9faa560bbb05fe1fa8585006e14a7d4c).
structure_formula(molecule57,c19h30o2).
structure_molecularweight(molecule57,290.4403).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule57,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule57,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule57,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const25784e1fae635a4adbf9d97bdf18829a6ad8f0eb4560ca3af2ab4e1d --> 5alpha dihydrotestosterone
testsubstance_chemicalname(molecule57,const25784e1fae635a4adbf9d97bdf18829a6ad8f0eb4560ca3af2ab4e1d).
% const1eab6a6bad20beb48baca4f84656bb877058d7260f8e8cb1b086f863 --> 521-18-6
testsubstance_casrn(molecule57,const1eab6a6bad20beb48baca4f84656bb877058d7260f8e8cb1b086f863).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule57,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule57,stereochem).
% const01565e6bf8da93c9c2b050eeb0e6d84fe6cc43a9f0f7b91f6e090b54 --> (5alpha,17beta)-17-hydroxyandrostan-3-one
structure_chemicalname_iupac(molecule57,const01565e6bf8da93c9c2b050eeb0e6d84fe6cc43a9f0f7b91f6e090b54).
% const1ea823e4f15881cd076cad1836fe254549f7b915f5dafc91a547b54a --> O=C3C[C@@H]4CC[C@@H]2[C@H](CC[C@]1(C)[C@@H](O)CC[C@H]12)[C@@]4(C)CC3
structure_smiles(molecule57,const1ea823e4f15881cd076cad1836fe254549f7b915f5dafc91a547b54a).
% const1ea823e4f15881cd076cad1836fe254549f7b915f5dafc91a547b54a --> O=C3C[C@@H]4CC[C@@H]2[C@H](CC[C@]1(C)[C@@H](O)CC[C@H]12)[C@@]4(C)CC3
structure_parent_smiles(molecule57,const1ea823e4f15881cd076cad1836fe254549f7b915f5dafc91a547b54a).
% const5bdcc4a0e07eb65d5dafca8f009ec0bee2a47c672dd7931f81adad4e --> InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
structure_inchi(molecule57,const5bdcc4a0e07eb65d5dafca8f009ec0bee2a47c672dd7931f81adad4e).
% const765414200684761c1a8cac2bfb0d42a9af6766a2537e95a546cb25f0 --> NVKAWKQGWWIWPM-ABEVXSGRBZ
structure_inchikey(molecule57,const765414200684761c1a8cac2bfb0d42a9af6766a2537e95a546cb25f0).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule57,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule57,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule57,rat).
% constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430 --> Steroids Without aromatic A ring
chemclass_erb(molecule57,constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430).
er_rba(molecule57,0.0013).
log_er_rba(molecule57,-2.89).
mean_er_rba_chemclass(molecule57,1.24).
f1_ring(molecule57,1).
f2_aromaticring(molecule57,0).
f3_phenolicring(molecule57,0).
f4_heteroatom(molecule57,1).
f5_phenol3nphenyl(molecule57,0).
f6_otherkeyfeatures(molecule57,1).
logp(molecule57,3.07).
% constdd88cd83f1026cd053f5214b44bbc4b9f165a2359851a1055d7c59ef --> same 2D structure beta form [571-22-2]
note_nctrer(molecule57,constdd88cd83f1026cd053f5214b44bbc4b9f165a2359851a1055d7c59ef).
number_of_atoms(molecule58,23).
number_of_bonds(molecule58,26).
number_of_atom_lists(molecule58,0).
has_binding_with(atom_58_1,atom_58_2).
first_bound_atom(bond1131,atom_58_1).
second_bound_atom(bond1131,atom_58_2).
single_bond(bond1131).
non_stereo_bond(bond1131).
either_ring_or_chain_topology(bond1131).
unmarked(bond1131).
has_binding_with(atom_58_1,atom_58_7).
first_bound_atom(bond1132,atom_58_1).
second_bound_atom(bond1132,atom_58_7).
single_bond(bond1132).
non_stereo_bond(bond1132).
either_ring_or_chain_topology(bond1132).
unmarked(bond1132).
has_binding_with(atom_58_1,atom_58_12).
first_bound_atom(bond1133,atom_58_1).
second_bound_atom(bond1133,atom_58_12).
single_bond(bond1133).
non_stereo_bond(bond1133).
either_ring_or_chain_topology(bond1133).
unmarked(bond1133).
has_binding_with(atom_58_1,atom_58_18).
first_bound_atom(bond1134,atom_58_1).
second_bound_atom(bond1134,atom_58_18).
single_bond(bond1134).
single_bond_up_stereochemistry(bond1134).
either_ring_or_chain_topology(bond1134).
unmarked(bond1134).
has_binding_with(atom_58_2,atom_58_3).
first_bound_atom(bond1135,atom_58_2).
second_bound_atom(bond1135,atom_58_3).
single_bond(bond1135).
non_stereo_bond(bond1135).
either_ring_or_chain_topology(bond1135).
unmarked(bond1135).
has_binding_with(atom_58_2,atom_58_10).
first_bound_atom(bond1136,atom_58_2).
second_bound_atom(bond1136,atom_58_10).
single_bond(bond1136).
non_stereo_bond(bond1136).
either_ring_or_chain_topology(bond1136).
unmarked(bond1136).
has_binding_with(atom_58_2,atom_58_23).
first_bound_atom(bond1137,atom_58_2).
second_bound_atom(bond1137,atom_58_23).
single_bond(bond1137).
single_bond_down_stereochemistry(bond1137).
either_ring_or_chain_topology(bond1137).
unmarked(bond1137).
has_binding_with(atom_58_3,atom_58_9).
first_bound_atom(bond1138,atom_58_3).
second_bound_atom(bond1138,atom_58_9).
single_bond(bond1138).
non_stereo_bond(bond1138).
either_ring_or_chain_topology(bond1138).
unmarked(bond1138).
has_binding_with(atom_58_3,atom_58_4).
first_bound_atom(bond1139,atom_58_3).
second_bound_atom(bond1139,atom_58_4).
single_bond(bond1139).
non_stereo_bond(bond1139).
either_ring_or_chain_topology(bond1139).
unmarked(bond1139).
has_binding_with(atom_58_3,atom_58_21).
first_bound_atom(bond1140,atom_58_3).
second_bound_atom(bond1140,atom_58_21).
single_bond(bond1140).
single_bond_up_stereochemistry(bond1140).
either_ring_or_chain_topology(bond1140).
unmarked(bond1140).
has_binding_with(atom_58_4,atom_58_8).
first_bound_atom(bond1141,atom_58_4).
second_bound_atom(bond1141,atom_58_8).
single_bond(bond1141).
non_stereo_bond(bond1141).
either_ring_or_chain_topology(bond1141).
unmarked(bond1141).
has_binding_with(atom_58_4,atom_58_5).
first_bound_atom(bond1142,atom_58_4).
second_bound_atom(bond1142,atom_58_5).
single_bond(bond1142).
non_stereo_bond(bond1142).
either_ring_or_chain_topology(bond1142).
unmarked(bond1142).
has_binding_with(atom_58_4,atom_58_22).
first_bound_atom(bond1143,atom_58_4).
second_bound_atom(bond1143,atom_58_22).
single_bond(bond1143).
single_bond_down_stereochemistry(bond1143).
either_ring_or_chain_topology(bond1143).
unmarked(bond1143).
has_binding_with(atom_58_5,atom_58_6).
first_bound_atom(bond1144,atom_58_5).
second_bound_atom(bond1144,atom_58_6).
single_bond(bond1144).
non_stereo_bond(bond1144).
either_ring_or_chain_topology(bond1144).
unmarked(bond1144).
has_binding_with(atom_58_5,atom_58_11).
first_bound_atom(bond1145,atom_58_5).
second_bound_atom(bond1145,atom_58_11).
double_bond(bond1145).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1145).
either_ring_or_chain_topology(bond1145).
unmarked(bond1145).
has_binding_with(atom_58_6,atom_58_14).
first_bound_atom(bond1146,atom_58_6).
second_bound_atom(bond1146,atom_58_14).
double_bond(bond1146).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1146).
either_ring_or_chain_topology(bond1146).
unmarked(bond1146).
has_binding_with(atom_58_6,atom_58_13).
first_bound_atom(bond1147,atom_58_6).
second_bound_atom(bond1147,atom_58_13).
single_bond(bond1147).
non_stereo_bond(bond1147).
either_ring_or_chain_topology(bond1147).
unmarked(bond1147).
has_binding_with(atom_58_7,atom_58_8).
first_bound_atom(bond1148,atom_58_7).
second_bound_atom(bond1148,atom_58_8).
single_bond(bond1148).
non_stereo_bond(bond1148).
either_ring_or_chain_topology(bond1148).
unmarked(bond1148).
has_binding_with(atom_58_9,atom_58_13).
first_bound_atom(bond1149,atom_58_9).
second_bound_atom(bond1149,atom_58_13).
single_bond(bond1149).
non_stereo_bond(bond1149).
either_ring_or_chain_topology(bond1149).
unmarked(bond1149).
has_binding_with(atom_58_10,atom_58_15).
first_bound_atom(bond1150,atom_58_10).
second_bound_atom(bond1150,atom_58_15).
single_bond(bond1150).
non_stereo_bond(bond1150).
either_ring_or_chain_topology(bond1150).
unmarked(bond1150).
has_binding_with(atom_58_11,atom_58_17).
first_bound_atom(bond1151,atom_58_11).
second_bound_atom(bond1151,atom_58_17).
single_bond(bond1151).
non_stereo_bond(bond1151).
either_ring_or_chain_topology(bond1151).
unmarked(bond1151).
has_binding_with(atom_58_12,atom_58_15).
first_bound_atom(bond1152,atom_58_12).
second_bound_atom(bond1152,atom_58_15).
single_bond(bond1152).
non_stereo_bond(bond1152).
either_ring_or_chain_topology(bond1152).
unmarked(bond1152).
has_binding_with(atom_58_12,atom_58_19).
first_bound_atom(bond1153,atom_58_12).
second_bound_atom(bond1153,atom_58_19).
single_bond(bond1153).
single_bond_up_stereochemistry(bond1153).
either_ring_or_chain_topology(bond1153).
unmarked(bond1153).
has_binding_with(atom_58_14,atom_58_16).
first_bound_atom(bond1154,atom_58_14).
second_bound_atom(bond1154,atom_58_16).
single_bond(bond1154).
non_stereo_bond(bond1154).
either_ring_or_chain_topology(bond1154).
unmarked(bond1154).
has_binding_with(atom_58_16,atom_58_17).
first_bound_atom(bond1155,atom_58_16).
second_bound_atom(bond1155,atom_58_17).
double_bond(bond1155).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1155).
either_ring_or_chain_topology(bond1155).
unmarked(bond1155).
has_binding_with(atom_58_16,atom_58_20).
first_bound_atom(bond1156,atom_58_16).
second_bound_atom(bond1156,atom_58_20).
single_bond(bond1156).
non_stereo_bond(bond1156).
either_ring_or_chain_topology(bond1156).
unmarked(bond1156).
is_atom(atom_58_1).
atom_number(molecule58,atom_58_1,1).
atom_coordinate_x(atom_58_1,6.9343).
atom_coordinate_y(atom_58_1,-1.7134).
atom_coordinate_z(atom_58_1,0.0000).
atom_symbol(atom_58_1,c).
mass_difference(atom_58_1,0).
charge(atom_58_1,0).
atom_atom_mapping_number(atom_58_1,0).
is_atom(atom_58_2).
atom_number(molecule58,atom_58_2,2).
atom_coordinate_x(atom_58_2,6.9343).
atom_coordinate_y(atom_58_2,-3.0321).
atom_coordinate_z(atom_58_2,0.0000).
atom_symbol(atom_58_2,c).
mass_difference(atom_58_2,0).
charge(atom_58_2,0).
atom_atom_mapping_number(atom_58_2,0).
is_atom(atom_58_3).
atom_number(molecule58,atom_58_3,3).
atom_coordinate_x(atom_58_3,5.7681).
atom_coordinate_y(atom_58_3,-3.6780).
atom_coordinate_z(atom_58_3,0.0000).
atom_symbol(atom_58_3,c).
mass_difference(atom_58_3,0).
charge(atom_58_3,0).
atom_atom_mapping_number(atom_58_3,0).
is_atom(atom_58_4).
atom_number(molecule58,atom_58_4,4).
atom_coordinate_x(atom_58_4,4.6289).
atom_coordinate_y(atom_58_4,-3.0321).
atom_coordinate_z(atom_58_4,0.0000).
atom_symbol(atom_58_4,c).
mass_difference(atom_58_4,0).
charge(atom_58_4,0).
atom_atom_mapping_number(atom_58_4,0).
is_atom(atom_58_5).
atom_number(molecule58,atom_58_5,5).
atom_coordinate_x(atom_58_5,3.4806).
atom_coordinate_y(atom_58_5,-3.6780).
atom_coordinate_z(atom_58_5,0.0000).
atom_symbol(atom_58_5,c).
mass_difference(atom_58_5,0).
charge(atom_58_5,0).
atom_atom_mapping_number(atom_58_5,0).
is_atom(atom_58_6).
atom_number(molecule58,atom_58_6,6).
atom_coordinate_x(atom_58_6,3.4806).
atom_coordinate_y(atom_58_6,-5.0146).
atom_coordinate_z(atom_58_6,0.0000).
atom_symbol(atom_58_6,c).
mass_difference(atom_58_6,0).
charge(atom_58_6,0).
atom_atom_mapping_number(atom_58_6,0).
is_atom(atom_58_7).
atom_number(molecule58,atom_58_7,7).
atom_coordinate_x(atom_58_7,5.7681).
atom_coordinate_y(atom_58_7,-1.0227).
atom_coordinate_z(atom_58_7,0.0000).
atom_symbol(atom_58_7,c).
mass_difference(atom_58_7,0).
charge(atom_58_7,0).
atom_atom_mapping_number(atom_58_7,0).
is_atom(atom_58_8).
atom_number(molecule58,atom_58_8,8).
atom_coordinate_x(atom_58_8,4.6289).
atom_coordinate_y(atom_58_8,-1.7134).
atom_coordinate_z(atom_58_8,0.0000).
atom_symbol(atom_58_8,c).
mass_difference(atom_58_8,0).
charge(atom_58_8,0).
atom_atom_mapping_number(atom_58_8,0).
is_atom(atom_58_9).
atom_number(molecule58,atom_58_9,9).
atom_coordinate_x(atom_58_9,5.7681).
atom_coordinate_y(atom_58_9,-5.0146).
atom_coordinate_z(atom_58_9,0.0000).
atom_symbol(atom_58_9,c).
mass_difference(atom_58_9,0).
charge(atom_58_9,0).
atom_atom_mapping_number(atom_58_9,0).
is_atom(atom_58_10).
atom_number(molecule58,atom_58_10,10).
atom_coordinate_x(atom_58_10,8.1992).
atom_coordinate_y(atom_58_10,-3.4178).
atom_coordinate_z(atom_58_10,0.0000).
atom_symbol(atom_58_10,c).
mass_difference(atom_58_10,0).
charge(atom_58_10,0).
atom_atom_mapping_number(atom_58_10,0).
is_atom(atom_58_11).
atom_number(molecule58,atom_58_11,11).
atom_coordinate_x(atom_58_11,2.3593).
atom_coordinate_y(atom_58_11,-3.0321).
atom_coordinate_z(atom_58_11,0.0000).
atom_symbol(atom_58_11,c).
mass_difference(atom_58_11,0).
charge(atom_58_11,0).
atom_atom_mapping_number(atom_58_11,0).
is_atom(atom_58_12).
atom_number(molecule58,atom_58_12,12).
atom_coordinate_x(atom_58_12,8.1992).
atom_coordinate_y(atom_58_12,-1.2828).
atom_coordinate_z(atom_58_12,0.0000).
atom_symbol(atom_58_12,c).
mass_difference(atom_58_12,0).
charge(atom_58_12,0).
atom_atom_mapping_number(atom_58_12,0).
is_atom(atom_58_13).
atom_number(molecule58,atom_58_13,13).
atom_coordinate_x(atom_58_13,4.6289).
atom_coordinate_y(atom_58_13,-5.6874).
atom_coordinate_z(atom_58_13,0.0000).
atom_symbol(atom_58_13,c).
mass_difference(atom_58_13,0).
charge(atom_58_13,0).
atom_atom_mapping_number(atom_58_13,0).
is_atom(atom_58_14).
atom_number(molecule58,atom_58_14,14).
atom_coordinate_x(atom_58_14,2.3593).
atom_coordinate_y(atom_58_14,-5.6874).
atom_coordinate_z(atom_58_14,0.0000).
atom_symbol(atom_58_14,c).
mass_difference(atom_58_14,0).
charge(atom_58_14,0).
atom_atom_mapping_number(atom_58_14,0).
is_atom(atom_58_15).
atom_number(molecule58,atom_58_15,15).
atom_coordinate_x(atom_58_15,8.9706).
atom_coordinate_y(atom_58_15,-2.3683).
atom_coordinate_z(atom_58_15,0.0000).
atom_symbol(atom_58_15,c).
mass_difference(atom_58_15,0).
charge(atom_58_15,0).
atom_atom_mapping_number(atom_58_15,0).
is_atom(atom_58_16).
atom_number(molecule58,atom_58_16,16).
atom_coordinate_x(atom_58_16,1.1931).
atom_coordinate_y(atom_58_16,-5.0146).
atom_coordinate_z(atom_58_16,0.0000).
atom_symbol(atom_58_16,c).
mass_difference(atom_58_16,0).
charge(atom_58_16,0).
atom_atom_mapping_number(atom_58_16,0).
is_atom(atom_58_17).
atom_number(molecule58,atom_58_17,17).
atom_coordinate_x(atom_58_17,1.1931).
atom_coordinate_y(atom_58_17,-3.6780).
atom_coordinate_z(atom_58_17,0.0000).
atom_symbol(atom_58_17,c).
mass_difference(atom_58_17,0).
charge(atom_58_17,0).
atom_atom_mapping_number(atom_58_17,0).
is_atom(atom_58_18).
atom_number(molecule58,atom_58_18,18).
atom_coordinate_x(atom_58_18,6.9343).
atom_coordinate_y(atom_58_18,-0.3588).
atom_coordinate_z(atom_58_18,0.0000).
atom_symbol(atom_58_18,c).
mass_difference(atom_58_18,0).
charge(atom_58_18,0).
atom_atom_mapping_number(atom_58_18,0).
is_atom(atom_58_19).
atom_number(molecule58,atom_58_19,19).
atom_coordinate_x(atom_58_19,8.5401).
atom_coordinate_y(atom_58_19,0.0000).
atom_coordinate_z(atom_58_19,0.0000).
atom_symbol(atom_58_19,o).
mass_difference(atom_58_19,0).
charge(atom_58_19,0).
atom_atom_mapping_number(atom_58_19,0).
is_atom(atom_58_20).
atom_number(molecule58,atom_58_20,20).
atom_coordinate_x(atom_58_20,0.0000).
atom_coordinate_y(atom_58_20,-5.7143).
atom_coordinate_z(atom_58_20,0.0000).
atom_symbol(atom_58_20,o).
mass_difference(atom_58_20,0).
charge(atom_58_20,0).
atom_atom_mapping_number(atom_58_20,0).
is_atom(atom_58_21).
atom_number(molecule58,atom_58_21,21).
atom_coordinate_x(atom_58_21,5.7681).
atom_coordinate_y(atom_58_21,-2.3413).
atom_coordinate_z(atom_58_21,0.0000).
atom_symbol(atom_58_21,h).
mass_difference(atom_58_21,0).
charge(atom_58_21,0).
atom_atom_mapping_number(atom_58_21,0).
is_atom(atom_58_22).
atom_number(molecule58,atom_58_22,22).
atom_coordinate_x(atom_58_22,4.6289).
atom_coordinate_y(atom_58_22,-4.3597).
atom_coordinate_z(atom_58_22,0.0000).
atom_symbol(atom_58_22,h).
mass_difference(atom_58_22,0).
charge(atom_58_22,0).
atom_atom_mapping_number(atom_58_22,0).
is_atom(atom_58_23).
atom_number(molecule58,atom_58_23,23).
atom_coordinate_x(atom_58_23,6.9343).
atom_coordinate_y(atom_58_23,-4.3597).
atom_coordinate_z(atom_58_23,0.0000).
atom_symbol(atom_58_23,h).
mass_difference(atom_58_23,0).
charge(atom_58_23,0).
atom_atom_mapping_number(atom_58_23,0).
dsstox_rid(molecule58,22365).
dsstox_cid(molecule58,573).
dsstox_generic_sid(molecule58,20573).
% const64705cf0870a47f75a72fd1ebc7b872671210514e2c6d5338657500b --> 58_NCTRER_v4b
dsstox_fileid(molecule58,const64705cf0870a47f75a72fd1ebc7b872671210514e2c6d5338657500b).
structure_formula(molecule58,c18h24o2).
structure_molecularweight(molecule58,272.382).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule58,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule58,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule58,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const5bd700d2ea9cb4123361c59a550aee83b5d43215bea4180378d2b1ba --> 17beta estradiol (E2)
testsubstance_chemicalname(molecule58,const5bd700d2ea9cb4123361c59a550aee83b5d43215bea4180378d2b1ba).
% constf2a71af56d8ba370c1ab212b10e38c5b7e03e986a1bb3ae866e9f2ed --> 50-28-2
testsubstance_casrn(molecule58,constf2a71af56d8ba370c1ab212b10e38c5b7e03e986a1bb3ae866e9f2ed).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule58,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule58,stereochem).
% constc8417f2b39132ff8aaea538bf5684f77aa43e47100a0d2b8d432e436 --> (17beta)-estra-1(10),2,4-triene-3,17-diol
structure_chemicalname_iupac(molecule58,constc8417f2b39132ff8aaea538bf5684f77aa43e47100a0d2b8d432e436).
% const988e72591f86c9d54afd27bbb7c655d6fe4b06735779c6aee0039638 --> Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3
structure_smiles(molecule58,const988e72591f86c9d54afd27bbb7c655d6fe4b06735779c6aee0039638).
% const988e72591f86c9d54afd27bbb7c655d6fe4b06735779c6aee0039638 --> Oc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@H](O)CC[C@@H]12)c4cc3
structure_parent_smiles(molecule58,const988e72591f86c9d54afd27bbb7c655d6fe4b06735779c6aee0039638).
% constff79a7a6ca45caf6aa1793934d83389f1e3ed5903f5f2162eb5f03c6 --> InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
structure_inchi(molecule58,constff79a7a6ca45caf6aa1793934d83389f1e3ed5903f5f2162eb5f03c6).
% const755355f7022e7385b68dbb3cac4cd9c87405802c8bf5a9514bdf1ae4 --> VOXZDWNPVJITMN-ZBRFXRBCBJ
structure_inchikey(molecule58,const755355f7022e7385b68dbb3cac4cd9c87405802c8bf5a9514bdf1ae4).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule58,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule58,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule58,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule58,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule58,100).
log_er_rba(molecule58,2).
mean_er_rba_chemclass(molecule58,1.24).
f1_ring(molecule58,1).
f2_aromaticring(molecule58,1).
f3_phenolicring(molecule58,1).
f4_heteroatom(molecule58,0).
f5_phenol3nphenyl(molecule58,0).
f6_otherkeyfeatures(molecule58,1).
logp(molecule58,3.94).
% const1f719f153d9785626314b319010c88ac57ba56bff5fdced12bbaa51c --> same 2D structure as alpha form [57-91-0]
note_nctrer(molecule58,const1f719f153d9785626314b319010c88ac57ba56bff5fdced12bbaa51c).
number_of_atoms(molecule59,24).
number_of_bonds(molecule59,27).
number_of_atom_lists(molecule59,0).
has_binding_with(atom_59_1,atom_59_2).
first_bound_atom(bond1157,atom_59_1).
second_bound_atom(bond1157,atom_59_2).
single_bond(bond1157).
non_stereo_bond(bond1157).
either_ring_or_chain_topology(bond1157).
unmarked(bond1157).
has_binding_with(atom_59_1,atom_59_10).
first_bound_atom(bond1158,atom_59_1).
second_bound_atom(bond1158,atom_59_10).
single_bond(bond1158).
non_stereo_bond(bond1158).
either_ring_or_chain_topology(bond1158).
unmarked(bond1158).
has_binding_with(atom_59_1,atom_59_18).
first_bound_atom(bond1159,atom_59_1).
second_bound_atom(bond1159,atom_59_18).
single_bond(bond1159).
non_stereo_bond(bond1159).
either_ring_or_chain_topology(bond1159).
unmarked(bond1159).
has_binding_with(atom_59_1,atom_59_20).
first_bound_atom(bond1160,atom_59_1).
second_bound_atom(bond1160,atom_59_20).
single_bond(bond1160).
single_bond_up_stereochemistry(bond1160).
either_ring_or_chain_topology(bond1160).
unmarked(bond1160).
has_binding_with(atom_59_2,atom_59_3).
first_bound_atom(bond1161,atom_59_2).
second_bound_atom(bond1161,atom_59_3).
single_bond(bond1161).
non_stereo_bond(bond1161).
either_ring_or_chain_topology(bond1161).
unmarked(bond1161).
has_binding_with(atom_59_2,atom_59_16).
first_bound_atom(bond1162,atom_59_2).
second_bound_atom(bond1162,atom_59_16).
single_bond(bond1162).
non_stereo_bond(bond1162).
either_ring_or_chain_topology(bond1162).
unmarked(bond1162).
has_binding_with(atom_59_2,atom_59_24).
first_bound_atom(bond1163,atom_59_2).
second_bound_atom(bond1163,atom_59_24).
single_bond(bond1163).
single_bond_down_stereochemistry(bond1163).
either_ring_or_chain_topology(bond1163).
unmarked(bond1163).
has_binding_with(atom_59_3,atom_59_4).
first_bound_atom(bond1164,atom_59_3).
second_bound_atom(bond1164,atom_59_4).
single_bond(bond1164).
non_stereo_bond(bond1164).
either_ring_or_chain_topology(bond1164).
unmarked(bond1164).
has_binding_with(atom_59_3,atom_59_8).
first_bound_atom(bond1165,atom_59_3).
second_bound_atom(bond1165,atom_59_8).
single_bond(bond1165).
non_stereo_bond(bond1165).
either_ring_or_chain_topology(bond1165).
unmarked(bond1165).
has_binding_with(atom_59_3,atom_59_21).
first_bound_atom(bond1166,atom_59_3).
second_bound_atom(bond1166,atom_59_21).
single_bond(bond1166).
single_bond_up_stereochemistry(bond1166).
either_ring_or_chain_topology(bond1166).
unmarked(bond1166).
has_binding_with(atom_59_4,atom_59_5).
first_bound_atom(bond1167,atom_59_4).
second_bound_atom(bond1167,atom_59_5).
single_bond(bond1167).
non_stereo_bond(bond1167).
either_ring_or_chain_topology(bond1167).
unmarked(bond1167).
has_binding_with(atom_59_5,atom_59_6).
first_bound_atom(bond1168,atom_59_5).
second_bound_atom(bond1168,atom_59_6).
single_bond(bond1168).
non_stereo_bond(bond1168).
either_ring_or_chain_topology(bond1168).
unmarked(bond1168).
has_binding_with(atom_59_6,atom_59_7).
first_bound_atom(bond1169,atom_59_6).
second_bound_atom(bond1169,atom_59_7).
double_bond(bond1169).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1169).
either_ring_or_chain_topology(bond1169).
unmarked(bond1169).
has_binding_with(atom_59_6,atom_59_15).
first_bound_atom(bond1170,atom_59_6).
second_bound_atom(bond1170,atom_59_15).
single_bond(bond1170).
non_stereo_bond(bond1170).
either_ring_or_chain_topology(bond1170).
unmarked(bond1170).
has_binding_with(atom_59_7,atom_59_8).
first_bound_atom(bond1171,atom_59_7).
second_bound_atom(bond1171,atom_59_8).
single_bond(bond1171).
non_stereo_bond(bond1171).
either_ring_or_chain_topology(bond1171).
unmarked(bond1171).
has_binding_with(atom_59_7,atom_59_11).
first_bound_atom(bond1172,atom_59_7).
second_bound_atom(bond1172,atom_59_11).
single_bond(bond1172).
non_stereo_bond(bond1172).
either_ring_or_chain_topology(bond1172).
unmarked(bond1172).
has_binding_with(atom_59_8,atom_59_9).
first_bound_atom(bond1173,atom_59_8).
second_bound_atom(bond1173,atom_59_9).
single_bond(bond1173).
non_stereo_bond(bond1173).
either_ring_or_chain_topology(bond1173).
unmarked(bond1173).
has_binding_with(atom_59_8,atom_59_23).
first_bound_atom(bond1174,atom_59_8).
second_bound_atom(bond1174,atom_59_23).
single_bond(bond1174).
single_bond_down_stereochemistry(bond1174).
either_ring_or_chain_topology(bond1174).
unmarked(bond1174).
has_binding_with(atom_59_9,atom_59_10).
first_bound_atom(bond1175,atom_59_9).
second_bound_atom(bond1175,atom_59_10).
single_bond(bond1175).
non_stereo_bond(bond1175).
either_ring_or_chain_topology(bond1175).
unmarked(bond1175).
has_binding_with(atom_59_11,atom_59_12).
first_bound_atom(bond1176,atom_59_11).
second_bound_atom(bond1176,atom_59_12).
double_bond(bond1176).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1176).
either_ring_or_chain_topology(bond1176).
unmarked(bond1176).
has_binding_with(atom_59_12,atom_59_13).
first_bound_atom(bond1177,atom_59_12).
second_bound_atom(bond1177,atom_59_13).
single_bond(bond1177).
non_stereo_bond(bond1177).
either_ring_or_chain_topology(bond1177).
unmarked(bond1177).
has_binding_with(atom_59_13,atom_59_14).
first_bound_atom(bond1178,atom_59_13).
second_bound_atom(bond1178,atom_59_14).
single_bond(bond1178).
non_stereo_bond(bond1178).
either_ring_or_chain_topology(bond1178).
unmarked(bond1178).
has_binding_with(atom_59_13,atom_59_15).
first_bound_atom(bond1179,atom_59_13).
second_bound_atom(bond1179,atom_59_15).
double_bond(bond1179).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1179).
either_ring_or_chain_topology(bond1179).
unmarked(bond1179).
has_binding_with(atom_59_16,atom_59_17).
first_bound_atom(bond1180,atom_59_16).
second_bound_atom(bond1180,atom_59_17).
single_bond(bond1180).
non_stereo_bond(bond1180).
either_ring_or_chain_topology(bond1180).
unmarked(bond1180).
has_binding_with(atom_59_17,atom_59_18).
first_bound_atom(bond1181,atom_59_17).
second_bound_atom(bond1181,atom_59_18).
single_bond(bond1181).
non_stereo_bond(bond1181).
either_ring_or_chain_topology(bond1181).
unmarked(bond1181).
has_binding_with(atom_59_17,atom_59_22).
first_bound_atom(bond1182,atom_59_17).
second_bound_atom(bond1182,atom_59_22).
single_bond(bond1182).
single_bond_down_stereochemistry(bond1182).
either_ring_or_chain_topology(bond1182).
unmarked(bond1182).
has_binding_with(atom_59_18,atom_59_19).
first_bound_atom(bond1183,atom_59_18).
second_bound_atom(bond1183,atom_59_19).
single_bond(bond1183).
single_bond_up_stereochemistry(bond1183).
either_ring_or_chain_topology(bond1183).
unmarked(bond1183).
is_atom(atom_59_1).
atom_number(molecule59,atom_59_1,1).
atom_coordinate_x(atom_59_1,6.9336).
atom_coordinate_y(atom_59_1,-1.6818).
atom_coordinate_z(atom_59_1,0.0000).
atom_symbol(atom_59_1,c).
mass_difference(atom_59_1,0).
charge(atom_59_1,0).
atom_atom_mapping_number(atom_59_1,0).
is_atom(atom_59_2).
atom_number(molecule59,atom_59_2,2).
atom_coordinate_x(atom_59_2,6.9336).
atom_coordinate_y(atom_59_2,-3.0128).
atom_coordinate_z(atom_59_2,0.0000).
atom_symbol(atom_59_2,c).
mass_difference(atom_59_2,0).
charge(atom_59_2,0).
atom_atom_mapping_number(atom_59_2,0).
is_atom(atom_59_3).
atom_number(molecule59,atom_59_3,3).
atom_coordinate_x(atom_59_3,5.7780).
atom_coordinate_y(atom_59_3,-3.6835).
atom_coordinate_z(atom_59_3,0.0000).
atom_symbol(atom_59_3,c).
mass_difference(atom_59_3,0).
charge(atom_59_3,0).
atom_atom_mapping_number(atom_59_3,0).
is_atom(atom_59_4).
atom_number(molecule59,atom_59_4,4).
atom_coordinate_x(atom_59_4,5.7780).
atom_coordinate_y(atom_59_4,-5.0144).
atom_coordinate_z(atom_59_4,0.0000).
atom_symbol(atom_59_4,c).
mass_difference(atom_59_4,0).
charge(atom_59_4,0).
atom_atom_mapping_number(atom_59_4,0).
is_atom(atom_59_5).
atom_number(molecule59,atom_59_5,5).
atom_coordinate_x(atom_59_5,4.6224).
atom_coordinate_y(atom_59_5,-5.6851).
atom_coordinate_z(atom_59_5,0.0000).
atom_symbol(atom_59_5,c).
mass_difference(atom_59_5,0).
charge(atom_59_5,0).
atom_atom_mapping_number(atom_59_5,0).
is_atom(atom_59_6).
atom_number(molecule59,atom_59_6,6).
atom_coordinate_x(atom_59_6,3.4668).
atom_coordinate_y(atom_59_6,-5.0144).
atom_coordinate_z(atom_59_6,0.0000).
atom_symbol(atom_59_6,c).
mass_difference(atom_59_6,0).
charge(atom_59_6,0).
atom_atom_mapping_number(atom_59_6,0).
is_atom(atom_59_7).
atom_number(molecule59,atom_59_7,7).
atom_coordinate_x(atom_59_7,3.4668).
atom_coordinate_y(atom_59_7,-3.6835).
atom_coordinate_z(atom_59_7,0.0000).
atom_symbol(atom_59_7,c).
mass_difference(atom_59_7,0).
charge(atom_59_7,0).
atom_atom_mapping_number(atom_59_7,0).
is_atom(atom_59_8).
atom_number(molecule59,atom_59_8,8).
atom_coordinate_x(atom_59_8,4.6224).
atom_coordinate_y(atom_59_8,-3.0128).
atom_coordinate_z(atom_59_8,0.0000).
atom_symbol(atom_59_8,c).
mass_difference(atom_59_8,0).
charge(atom_59_8,0).
atom_atom_mapping_number(atom_59_8,0).
is_atom(atom_59_9).
atom_number(molecule59,atom_59_9,9).
atom_coordinate_x(atom_59_9,4.6224).
atom_coordinate_y(atom_59_9,-1.6818).
atom_coordinate_z(atom_59_9,0.0000).
atom_symbol(atom_59_9,c).
mass_difference(atom_59_9,0).
charge(atom_59_9,0).
atom_atom_mapping_number(atom_59_9,0).
is_atom(atom_59_10).
atom_number(molecule59,atom_59_10,10).
atom_coordinate_x(atom_59_10,5.7780).
atom_coordinate_y(atom_59_10,-1.0215).
atom_coordinate_z(atom_59_10,0.0000).
atom_symbol(atom_59_10,c).
mass_difference(atom_59_10,0).
charge(atom_59_10,0).
atom_atom_mapping_number(atom_59_10,0).
is_atom(atom_59_11).
atom_number(molecule59,atom_59_11,11).
atom_coordinate_x(atom_59_11,2.3112).
atom_coordinate_y(atom_59_11,-3.0128).
atom_coordinate_z(atom_59_11,0.0000).
atom_symbol(atom_59_11,c).
mass_difference(atom_59_11,0).
charge(atom_59_11,0).
atom_atom_mapping_number(atom_59_11,0).
is_atom(atom_59_12).
atom_number(molecule59,atom_59_12,12).
atom_coordinate_x(atom_59_12,1.1556).
atom_coordinate_y(atom_59_12,-3.6835).
atom_coordinate_z(atom_59_12,0.0000).
atom_symbol(atom_59_12,c).
mass_difference(atom_59_12,0).
charge(atom_59_12,0).
atom_atom_mapping_number(atom_59_12,0).
is_atom(atom_59_13).
atom_number(molecule59,atom_59_13,13).
atom_coordinate_x(atom_59_13,1.1556).
atom_coordinate_y(atom_59_13,-5.0144).
atom_coordinate_z(atom_59_13,0.0000).
atom_symbol(atom_59_13,c).
mass_difference(atom_59_13,0).
charge(atom_59_13,0).
atom_atom_mapping_number(atom_59_13,0).
is_atom(atom_59_14).
atom_number(molecule59,atom_59_14,14).
atom_coordinate_x(atom_59_14,0.0000).
atom_coordinate_y(atom_59_14,-5.6851).
atom_coordinate_z(atom_59_14,0.0000).
atom_symbol(atom_59_14,o).
mass_difference(atom_59_14,0).
charge(atom_59_14,0).
atom_atom_mapping_number(atom_59_14,0).
is_atom(atom_59_15).
atom_number(molecule59,atom_59_15,15).
atom_coordinate_x(atom_59_15,2.3112).
atom_coordinate_y(atom_59_15,-5.6851).
atom_coordinate_z(atom_59_15,0.0000).
atom_symbol(atom_59_15,c).
mass_difference(atom_59_15,0).
charge(atom_59_15,0).
atom_atom_mapping_number(atom_59_15,0).
is_atom(atom_59_16).
atom_number(molecule59,atom_59_16,16).
atom_coordinate_x(atom_59_16,8.2026).
atom_coordinate_y(atom_59_16,-3.4255).
atom_coordinate_z(atom_59_16,0.0000).
atom_symbol(atom_59_16,c).
mass_difference(atom_59_16,0).
charge(atom_59_16,0).
atom_atom_mapping_number(atom_59_16,0).
is_atom(atom_59_17).
atom_number(molecule59,atom_59_17,17).
atom_coordinate_x(atom_59_17,8.9868).
atom_coordinate_y(atom_59_17,-2.3525).
atom_coordinate_z(atom_59_17,0.0000).
atom_symbol(atom_59_17,c).
mass_difference(atom_59_17,0).
charge(atom_59_17,0).
atom_atom_mapping_number(atom_59_17,0).
is_atom(atom_59_18).
atom_number(molecule59,atom_59_18,18).
atom_coordinate_x(atom_59_18,8.2026).
atom_coordinate_y(atom_59_18,-1.2691).
atom_coordinate_z(atom_59_18,0.0000).
atom_symbol(atom_59_18,c).
mass_difference(atom_59_18,0).
charge(atom_59_18,0).
atom_atom_mapping_number(atom_59_18,0).
is_atom(atom_59_19).
atom_number(molecule59,atom_59_19,19).
atom_coordinate_x(atom_59_19,8.6154).
atom_coordinate_y(atom_59_19,0.0000).
atom_coordinate_z(atom_59_19,0.0000).
atom_symbol(atom_59_19,o).
mass_difference(atom_59_19,0).
charge(atom_59_19,0).
atom_atom_mapping_number(atom_59_19,0).
is_atom(atom_59_20).
atom_number(molecule59,atom_59_20,20).
atom_coordinate_x(atom_59_20,6.9336).
atom_coordinate_y(atom_59_20,-0.2889).
atom_coordinate_z(atom_59_20,0.0000).
atom_symbol(atom_59_20,c).
mass_difference(atom_59_20,0).
charge(atom_59_20,0).
atom_atom_mapping_number(atom_59_20,0).
is_atom(atom_59_21).
atom_number(molecule59,atom_59_21,21).
atom_coordinate_x(atom_59_21,5.7780).
atom_coordinate_y(atom_59_21,-2.4866).
atom_coordinate_z(atom_59_21,0.0000).
atom_symbol(atom_59_21,h).
mass_difference(atom_59_21,0).
charge(atom_59_21,0).
atom_atom_mapping_number(atom_59_21,0).
is_atom(atom_59_22).
atom_number(molecule59,atom_59_22,22).
atom_coordinate_x(atom_59_22,10.3178).
atom_coordinate_y(atom_59_22,-2.3525).
atom_coordinate_z(atom_59_22,0.0000).
atom_symbol(atom_59_22,o).
mass_difference(atom_59_22,0).
charge(atom_59_22,0).
atom_atom_mapping_number(atom_59_22,0).
is_atom(atom_59_23).
atom_number(molecule59,atom_59_23,23).
atom_coordinate_x(atom_59_23,4.6224).
atom_coordinate_y(atom_59_23,-4.3335).
atom_coordinate_z(atom_59_23,0.0000).
atom_symbol(atom_59_23,h).
mass_difference(atom_59_23,0).
charge(atom_59_23,0).
atom_atom_mapping_number(atom_59_23,0).
is_atom(atom_59_24).
atom_number(molecule59,atom_59_24,24).
atom_coordinate_x(atom_59_24,6.9336).
atom_coordinate_y(atom_59_24,-4.3335).
atom_coordinate_z(atom_59_24,0.0000).
atom_symbol(atom_59_24,h).
mass_difference(atom_59_24,0).
charge(atom_59_24,0).
atom_atom_mapping_number(atom_59_24,0).
dsstox_rid(molecule59,22366).
dsstox_cid(molecule59,2366).
dsstox_generic_sid(molecule59,22366).
% const6b9a0c6e199c0e38cd8d6091ef013eca75d680b5dc6cd487295d9bd1 --> 59_NCTRER_v4b
dsstox_fileid(molecule59,const6b9a0c6e199c0e38cd8d6091ef013eca75d680b5dc6cd487295d9bd1).
structure_formula(molecule59,c18h24o3).
structure_molecularweight(molecule59,288.3814).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule59,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule59,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule59,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule59,estriol).
% constcf6a2866df3c5115529c23aaa8339163ed28d24131cae3dca82e948e --> 50-27-1
testsubstance_casrn(molecule59,constcf6a2866df3c5115529c23aaa8339163ed28d24131cae3dca82e948e).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule59,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule59,stereochem).
% const9ee8410844ec5e3c065b3c93671c66991761c15210ef8953d857401a --> (16alpha,17beta)-estra-1,3,5(10)-triene-3,16,17-triol
structure_chemicalname_iupac(molecule59,const9ee8410844ec5e3c065b3c93671c66991761c15210ef8953d857401a).
% constd6b67dcf0d098ccf504ca3d798f2ebc331324c246cc90a0a1dfc3ed4 --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(O)=C4)[H])(C[C@H]([C@H]2O)O)[H])C
structure_smiles(molecule59,constd6b67dcf0d098ccf504ca3d798f2ebc331324c246cc90a0a1dfc3ed4).
% constd6b67dcf0d098ccf504ca3d798f2ebc331324c246cc90a0a1dfc3ed4 --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(O)=C4)[H])(C[C@H]([C@H]2O)O)[H])C
structure_parent_smiles(molecule59,constd6b67dcf0d098ccf504ca3d798f2ebc331324c246cc90a0a1dfc3ed4).
% const6cd72396df9ee086f5a452197d13942765c0779849857803032b86a1 --> InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
structure_inchi(molecule59,const6cd72396df9ee086f5a452197d13942765c0779849857803032b86a1).
% const8682307939ee1d0786a2e5a46c7ff4d945b6a5f1b5c14fc62f5086e8 --> PROQIPRRNZUXQM-ZXXIGWHRBN
structure_inchikey(molecule59,const8682307939ee1d0786a2e5a46c7ff4d945b6a5f1b5c14fc62f5086e8).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule59,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule59,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule59,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule59,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule59,9.77).
log_er_rba(molecule59,0.99).
mean_er_rba_chemclass(molecule59,1.24).
f1_ring(molecule59,1).
f2_aromaticring(molecule59,1).
f3_phenolicring(molecule59,1).
f4_heteroatom(molecule59,0).
f5_phenol3nphenyl(molecule59,0).
f6_otherkeyfeatures(molecule59,1).
logp(molecule59,2.81).
number_of_atoms(molecule60,23).
number_of_bonds(molecule60,26).
number_of_atom_lists(molecule60,0).
has_binding_with(atom_60_1,atom_60_2).
first_bound_atom(bond1184,atom_60_1).
second_bound_atom(bond1184,atom_60_2).
single_bond(bond1184).
non_stereo_bond(bond1184).
either_ring_or_chain_topology(bond1184).
unmarked(bond1184).
has_binding_with(atom_60_1,atom_60_10).
first_bound_atom(bond1185,atom_60_1).
second_bound_atom(bond1185,atom_60_10).
single_bond(bond1185).
non_stereo_bond(bond1185).
either_ring_or_chain_topology(bond1185).
unmarked(bond1185).
has_binding_with(atom_60_1,atom_60_18).
first_bound_atom(bond1186,atom_60_1).
second_bound_atom(bond1186,atom_60_18).
single_bond(bond1186).
non_stereo_bond(bond1186).
either_ring_or_chain_topology(bond1186).
unmarked(bond1186).
has_binding_with(atom_60_1,atom_60_20).
first_bound_atom(bond1187,atom_60_1).
second_bound_atom(bond1187,atom_60_20).
single_bond(bond1187).
single_bond_up_stereochemistry(bond1187).
either_ring_or_chain_topology(bond1187).
unmarked(bond1187).
has_binding_with(atom_60_2,atom_60_3).
first_bound_atom(bond1188,atom_60_2).
second_bound_atom(bond1188,atom_60_3).
single_bond(bond1188).
non_stereo_bond(bond1188).
either_ring_or_chain_topology(bond1188).
unmarked(bond1188).
has_binding_with(atom_60_2,atom_60_16).
first_bound_atom(bond1189,atom_60_2).
second_bound_atom(bond1189,atom_60_16).
single_bond(bond1189).
non_stereo_bond(bond1189).
either_ring_or_chain_topology(bond1189).
unmarked(bond1189).
has_binding_with(atom_60_2,atom_60_23).
first_bound_atom(bond1190,atom_60_2).
second_bound_atom(bond1190,atom_60_23).
single_bond(bond1190).
single_bond_down_stereochemistry(bond1190).
either_ring_or_chain_topology(bond1190).
unmarked(bond1190).
has_binding_with(atom_60_3,atom_60_4).
first_bound_atom(bond1191,atom_60_3).
second_bound_atom(bond1191,atom_60_4).
single_bond(bond1191).
non_stereo_bond(bond1191).
either_ring_or_chain_topology(bond1191).
unmarked(bond1191).
has_binding_with(atom_60_3,atom_60_8).
first_bound_atom(bond1192,atom_60_3).
second_bound_atom(bond1192,atom_60_8).
single_bond(bond1192).
non_stereo_bond(bond1192).
either_ring_or_chain_topology(bond1192).
unmarked(bond1192).
has_binding_with(atom_60_3,atom_60_21).
first_bound_atom(bond1193,atom_60_3).
second_bound_atom(bond1193,atom_60_21).
single_bond(bond1193).
single_bond_up_stereochemistry(bond1193).
either_ring_or_chain_topology(bond1193).
unmarked(bond1193).
has_binding_with(atom_60_4,atom_60_5).
first_bound_atom(bond1194,atom_60_4).
second_bound_atom(bond1194,atom_60_5).
single_bond(bond1194).
non_stereo_bond(bond1194).
either_ring_or_chain_topology(bond1194).
unmarked(bond1194).
has_binding_with(atom_60_5,atom_60_6).
first_bound_atom(bond1195,atom_60_5).
second_bound_atom(bond1195,atom_60_6).
single_bond(bond1195).
non_stereo_bond(bond1195).
either_ring_or_chain_topology(bond1195).
unmarked(bond1195).
has_binding_with(atom_60_6,atom_60_7).
first_bound_atom(bond1196,atom_60_6).
second_bound_atom(bond1196,atom_60_7).
double_bond(bond1196).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1196).
either_ring_or_chain_topology(bond1196).
unmarked(bond1196).
has_binding_with(atom_60_6,atom_60_15).
first_bound_atom(bond1197,atom_60_6).
second_bound_atom(bond1197,atom_60_15).
single_bond(bond1197).
non_stereo_bond(bond1197).
either_ring_or_chain_topology(bond1197).
unmarked(bond1197).
has_binding_with(atom_60_7,atom_60_8).
first_bound_atom(bond1198,atom_60_7).
second_bound_atom(bond1198,atom_60_8).
single_bond(bond1198).
non_stereo_bond(bond1198).
either_ring_or_chain_topology(bond1198).
unmarked(bond1198).
has_binding_with(atom_60_7,atom_60_11).
first_bound_atom(bond1199,atom_60_7).
second_bound_atom(bond1199,atom_60_11).
single_bond(bond1199).
non_stereo_bond(bond1199).
either_ring_or_chain_topology(bond1199).
unmarked(bond1199).
has_binding_with(atom_60_8,atom_60_9).
first_bound_atom(bond1200,atom_60_8).
second_bound_atom(bond1200,atom_60_9).
single_bond(bond1200).
non_stereo_bond(bond1200).
either_ring_or_chain_topology(bond1200).
unmarked(bond1200).
has_binding_with(atom_60_8,atom_60_22).
first_bound_atom(bond1201,atom_60_8).
second_bound_atom(bond1201,atom_60_22).
single_bond(bond1201).
single_bond_down_stereochemistry(bond1201).
either_ring_or_chain_topology(bond1201).
unmarked(bond1201).
has_binding_with(atom_60_9,atom_60_10).
first_bound_atom(bond1202,atom_60_9).
second_bound_atom(bond1202,atom_60_10).
single_bond(bond1202).
non_stereo_bond(bond1202).
either_ring_or_chain_topology(bond1202).
unmarked(bond1202).
has_binding_with(atom_60_11,atom_60_12).
first_bound_atom(bond1203,atom_60_11).
second_bound_atom(bond1203,atom_60_12).
double_bond(bond1203).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1203).
either_ring_or_chain_topology(bond1203).
unmarked(bond1203).
has_binding_with(atom_60_12,atom_60_13).
first_bound_atom(bond1204,atom_60_12).
second_bound_atom(bond1204,atom_60_13).
single_bond(bond1204).
non_stereo_bond(bond1204).
either_ring_or_chain_topology(bond1204).
unmarked(bond1204).
has_binding_with(atom_60_13,atom_60_14).
first_bound_atom(bond1205,atom_60_13).
second_bound_atom(bond1205,atom_60_14).
single_bond(bond1205).
non_stereo_bond(bond1205).
either_ring_or_chain_topology(bond1205).
unmarked(bond1205).
has_binding_with(atom_60_13,atom_60_15).
first_bound_atom(bond1206,atom_60_13).
second_bound_atom(bond1206,atom_60_15).
double_bond(bond1206).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1206).
either_ring_or_chain_topology(bond1206).
unmarked(bond1206).
has_binding_with(atom_60_16,atom_60_17).
first_bound_atom(bond1207,atom_60_16).
second_bound_atom(bond1207,atom_60_17).
single_bond(bond1207).
non_stereo_bond(bond1207).
either_ring_or_chain_topology(bond1207).
unmarked(bond1207).
has_binding_with(atom_60_17,atom_60_18).
first_bound_atom(bond1208,atom_60_17).
second_bound_atom(bond1208,atom_60_18).
single_bond(bond1208).
non_stereo_bond(bond1208).
either_ring_or_chain_topology(bond1208).
unmarked(bond1208).
has_binding_with(atom_60_18,atom_60_19).
first_bound_atom(bond1209,atom_60_18).
second_bound_atom(bond1209,atom_60_19).
double_bond(bond1209).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1209).
either_ring_or_chain_topology(bond1209).
unmarked(bond1209).
is_atom(atom_60_1).
atom_number(molecule60,atom_60_1,1).
atom_coordinate_x(atom_60_1,6.9113).
atom_coordinate_y(atom_60_1,-1.6831).
atom_coordinate_z(atom_60_1,0.0000).
atom_symbol(atom_60_1,c).
mass_difference(atom_60_1,0).
charge(atom_60_1,0).
atom_atom_mapping_number(atom_60_1,0).
is_atom(atom_60_2).
atom_number(molecule60,atom_60_2,2).
atom_coordinate_x(atom_60_2,6.9113).
atom_coordinate_y(atom_60_2,-3.0080).
atom_coordinate_z(atom_60_2,0.0000).
atom_symbol(atom_60_2,c).
mass_difference(atom_60_2,0).
charge(atom_60_2,0).
atom_atom_mapping_number(atom_60_2,0).
is_atom(atom_60_3).
atom_number(molecule60,atom_60_3,3).
atom_coordinate_x(atom_60_3,5.7564).
atom_coordinate_y(atom_60_3,-3.6705).
atom_coordinate_z(atom_60_3,0.0000).
atom_symbol(atom_60_3,c).
mass_difference(atom_60_3,0).
charge(atom_60_3,0).
atom_atom_mapping_number(atom_60_3,0).
is_atom(atom_60_4).
atom_number(molecule60,atom_60_4,4).
atom_coordinate_x(atom_60_4,5.7564).
atom_coordinate_y(atom_60_4,-5.0044).
atom_coordinate_z(atom_60_4,0.0000).
atom_symbol(atom_60_4,c).
mass_difference(atom_60_4,0).
charge(atom_60_4,0).
atom_atom_mapping_number(atom_60_4,0).
is_atom(atom_60_5).
atom_number(molecule60,atom_60_5,5).
atom_coordinate_x(atom_60_5,4.6015).
atom_coordinate_y(atom_60_5,-5.6669).
atom_coordinate_z(atom_60_5,0.0000).
atom_symbol(atom_60_5,c).
mass_difference(atom_60_5,0).
charge(atom_60_5,0).
atom_atom_mapping_number(atom_60_5,0).
is_atom(atom_60_6).
atom_number(molecule60,atom_60_6,6).
atom_coordinate_x(atom_60_6,3.4556).
atom_coordinate_y(atom_60_6,-5.0044).
atom_coordinate_z(atom_60_6,0.0000).
atom_symbol(atom_60_6,c).
mass_difference(atom_60_6,0).
charge(atom_60_6,0).
atom_atom_mapping_number(atom_60_6,0).
is_atom(atom_60_7).
atom_number(molecule60,atom_60_7,7).
atom_coordinate_x(atom_60_7,3.4556).
atom_coordinate_y(atom_60_7,-3.6705).
atom_coordinate_z(atom_60_7,0.0000).
atom_symbol(atom_60_7,c).
mass_difference(atom_60_7,0).
charge(atom_60_7,0).
atom_atom_mapping_number(atom_60_7,0).
is_atom(atom_60_8).
atom_number(molecule60,atom_60_8,8).
atom_coordinate_x(atom_60_8,4.6015).
atom_coordinate_y(atom_60_8,-3.0080).
atom_coordinate_z(atom_60_8,0.0000).
atom_symbol(atom_60_8,c).
mass_difference(atom_60_8,0).
charge(atom_60_8,0).
atom_atom_mapping_number(atom_60_8,0).
is_atom(atom_60_9).
atom_number(molecule60,atom_60_9,9).
atom_coordinate_x(atom_60_9,4.6015).
atom_coordinate_y(atom_60_9,-1.6831).
atom_coordinate_z(atom_60_9,0.0000).
atom_symbol(atom_60_9,c).
mass_difference(atom_60_9,0).
charge(atom_60_9,0).
atom_atom_mapping_number(atom_60_9,0).
is_atom(atom_60_10).
atom_number(molecule60,atom_60_10,10).
atom_coordinate_x(atom_60_10,5.7564).
atom_coordinate_y(atom_60_10,-1.0116).
atom_coordinate_z(atom_60_10,0.0000).
atom_symbol(atom_60_10,c).
mass_difference(atom_60_10,0).
charge(atom_60_10,0).
atom_atom_mapping_number(atom_60_10,0).
is_atom(atom_60_11).
atom_number(molecule60,atom_60_11,11).
atom_coordinate_x(atom_60_11,2.3008).
atom_coordinate_y(atom_60_11,-3.0080).
atom_coordinate_z(atom_60_11,0.0000).
atom_symbol(atom_60_11,c).
mass_difference(atom_60_11,0).
charge(atom_60_11,0).
atom_atom_mapping_number(atom_60_11,0).
is_atom(atom_60_12).
atom_number(molecule60,atom_60_12,12).
atom_coordinate_x(atom_60_12,1.1549).
atom_coordinate_y(atom_60_12,-3.6705).
atom_coordinate_z(atom_60_12,0.0000).
atom_symbol(atom_60_12,c).
mass_difference(atom_60_12,0).
charge(atom_60_12,0).
atom_atom_mapping_number(atom_60_12,0).
is_atom(atom_60_13).
atom_number(molecule60,atom_60_13,13).
atom_coordinate_x(atom_60_13,1.1549).
atom_coordinate_y(atom_60_13,-5.0044).
atom_coordinate_z(atom_60_13,0.0000).
atom_symbol(atom_60_13,c).
mass_difference(atom_60_13,0).
charge(atom_60_13,0).
atom_atom_mapping_number(atom_60_13,0).
is_atom(atom_60_14).
atom_number(molecule60,atom_60_14,14).
atom_coordinate_x(atom_60_14,0.0000).
atom_coordinate_y(atom_60_14,-5.6669).
atom_coordinate_z(atom_60_14,0.0000).
atom_symbol(atom_60_14,o).
mass_difference(atom_60_14,0).
charge(atom_60_14,0).
atom_atom_mapping_number(atom_60_14,0).
is_atom(atom_60_15).
atom_number(molecule60,atom_60_15,15).
atom_coordinate_x(atom_60_15,2.3008).
atom_coordinate_y(atom_60_15,-5.6669).
atom_coordinate_z(atom_60_15,0.0000).
atom_symbol(atom_60_15,c).
mass_difference(atom_60_15,0).
charge(atom_60_15,0).
atom_atom_mapping_number(atom_60_15,0).
is_atom(atom_60_16).
atom_number(molecule60,atom_60_16,16).
atom_coordinate_x(atom_60_16,8.1736).
atom_coordinate_y(atom_60_16,-3.4198).
atom_coordinate_z(atom_60_16,0.0000).
atom_symbol(atom_60_16,c).
mass_difference(atom_60_16,0).
charge(atom_60_16,0).
atom_atom_mapping_number(atom_60_16,0).
is_atom(atom_60_17).
atom_number(molecule60,atom_60_17,17).
atom_coordinate_x(atom_60_17,8.9524).
atom_coordinate_y(atom_60_17,-2.3455).
atom_coordinate_z(atom_60_17,0.0000).
atom_symbol(atom_60_17,c).
mass_difference(atom_60_17,0).
charge(atom_60_17,0).
atom_atom_mapping_number(atom_60_17,0).
is_atom(atom_60_18).
atom_number(molecule60,atom_60_18,18).
atom_coordinate_x(atom_60_18,8.1736).
atom_coordinate_y(atom_60_18,-1.2712).
atom_coordinate_z(atom_60_18,0.0000).
atom_symbol(atom_60_18,c).
mass_difference(atom_60_18,0).
charge(atom_60_18,0).
atom_atom_mapping_number(atom_60_18,0).
is_atom(atom_60_19).
atom_number(molecule60,atom_60_19,19).
atom_coordinate_x(atom_60_19,8.5854).
atom_coordinate_y(atom_60_19,0.0000).
atom_coordinate_z(atom_60_19,0.0000).
atom_symbol(atom_60_19,o).
mass_difference(atom_60_19,0).
charge(atom_60_19,0).
atom_atom_mapping_number(atom_60_19,0).
is_atom(atom_60_20).
atom_number(molecule60,atom_60_20,20).
atom_coordinate_x(atom_60_20,6.9113).
atom_coordinate_y(atom_60_20,-0.2865).
atom_coordinate_z(atom_60_20,0.0000).
atom_symbol(atom_60_20,c).
mass_difference(atom_60_20,0).
charge(atom_60_20,0).
atom_atom_mapping_number(atom_60_20,0).
is_atom(atom_60_21).
atom_number(molecule60,atom_60_21,21).
atom_coordinate_x(atom_60_21,5.7564).
atom_coordinate_y(atom_60_21,-2.4798).
atom_coordinate_z(atom_60_21,0.0000).
atom_symbol(atom_60_21,h).
mass_difference(atom_60_21,0).
charge(atom_60_21,0).
atom_atom_mapping_number(atom_60_21,0).
is_atom(atom_60_22).
atom_number(molecule60,atom_60_22,22).
atom_coordinate_x(atom_60_22,4.6015).
atom_coordinate_y(atom_60_22,-4.3777).
atom_coordinate_z(atom_60_22,0.0000).
atom_symbol(atom_60_22,h).
mass_difference(atom_60_22,0).
charge(atom_60_22,0).
atom_atom_mapping_number(atom_60_22,0).
is_atom(atom_60_23).
atom_number(molecule60,atom_60_23,23).
atom_coordinate_x(atom_60_23,6.9739).
atom_coordinate_y(atom_60_23,-4.3777).
atom_coordinate_z(atom_60_23,0.0000).
atom_symbol(atom_60_23,h).
mass_difference(atom_60_23,0).
charge(atom_60_23,0).
atom_atom_mapping_number(atom_60_23,0).
dsstox_rid(molecule60,22367).
dsstox_cid(molecule60,2367).
dsstox_generic_sid(molecule60,22367).
% constcd4c8705f10a1a79453c58b0ca0461bbdc65480f7bc23cf9aa07a7a5 --> 60_NCTRER_v4b
dsstox_fileid(molecule60,constcd4c8705f10a1a79453c58b0ca0461bbdc65480f7bc23cf9aa07a7a5).
structure_formula(molecule60,c18h22o2).
structure_molecularweight(molecule60,270.3661).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule60,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule60,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule60,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule60,estrone).
% constb4fc20a90d17a3b14cc5acb4542b75ef1c696d7fbbb81a5f11149f3a --> 53-16-7
testsubstance_casrn(molecule60,constb4fc20a90d17a3b14cc5acb4542b75ef1c696d7fbbb81a5f11149f3a).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule60,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule60,stereochem).
% constac1a57c3bee065712ae1ac92517810c8ade3178c47ca453dd376c033 --> 3-hydroxyestra-1,3,5(10)-trien-17-one
structure_chemicalname_iupac(molecule60,constac1a57c3bee065712ae1ac92517810c8ade3178c47ca453dd376c033).
% constfc45e191c6591841af1d988a7f6d85c279d9b7aae79aed7b0da35d7b --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(O)=C4)[H])(CCC2=O)[H])C
structure_smiles(molecule60,constfc45e191c6591841af1d988a7f6d85c279d9b7aae79aed7b0da35d7b).
% constfc45e191c6591841af1d988a7f6d85c279d9b7aae79aed7b0da35d7b --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(O)=C4)[H])(CCC2=O)[H])C
structure_parent_smiles(molecule60,constfc45e191c6591841af1d988a7f6d85c279d9b7aae79aed7b0da35d7b).
% constec435d42347d1b559f25d99fb590003ea07ab6c5bfde1acb9f673e75 --> InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
structure_inchi(molecule60,constec435d42347d1b559f25d99fb590003ea07ab6c5bfde1acb9f673e75).
% const2658ae883c407a73db355912975ce20b9d5ae05e42109529f5258bed --> DNXHEGUUPJUMQT-CBZIJGRNBW
structure_inchikey(molecule60,const2658ae883c407a73db355912975ce20b9d5ae05e42109529f5258bed).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule60,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule60,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule60,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule60,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule60,7.24).
log_er_rba(molecule60,0.86).
mean_er_rba_chemclass(molecule60,1.24).
f1_ring(molecule60,1).
f2_aromaticring(molecule60,1).
f3_phenolicring(molecule60,1).
f4_heteroatom(molecule60,0).
f5_phenol3nphenyl(molecule60,0).
f6_otherkeyfeatures(molecule60,1).
logp(molecule60,3.43).
number_of_atoms(molecule61,25).
number_of_bonds(molecule61,28).
number_of_atom_lists(molecule61,0).
has_binding_with(atom_61_1,atom_61_2).
first_bound_atom(bond1210,atom_61_1).
second_bound_atom(bond1210,atom_61_2).
single_bond(bond1210).
non_stereo_bond(bond1210).
either_ring_or_chain_topology(bond1210).
unmarked(bond1210).
has_binding_with(atom_61_1,atom_61_6).
first_bound_atom(bond1211,atom_61_1).
second_bound_atom(bond1211,atom_61_6).
single_bond(bond1211).
non_stereo_bond(bond1211).
either_ring_or_chain_topology(bond1211).
unmarked(bond1211).
has_binding_with(atom_61_1,atom_61_9).
first_bound_atom(bond1212,atom_61_1).
second_bound_atom(bond1212,atom_61_9).
single_bond(bond1212).
non_stereo_bond(bond1212).
either_ring_or_chain_topology(bond1212).
unmarked(bond1212).
has_binding_with(atom_61_1,atom_61_21).
first_bound_atom(bond1213,atom_61_1).
second_bound_atom(bond1213,atom_61_21).
single_bond(bond1213).
single_bond_up_stereochemistry(bond1213).
either_ring_or_chain_topology(bond1213).
unmarked(bond1213).
has_binding_with(atom_61_2,atom_61_3).
first_bound_atom(bond1214,atom_61_2).
second_bound_atom(bond1214,atom_61_3).
single_bond(bond1214).
non_stereo_bond(bond1214).
either_ring_or_chain_topology(bond1214).
unmarked(bond1214).
has_binding_with(atom_61_2,atom_61_11).
first_bound_atom(bond1215,atom_61_2).
second_bound_atom(bond1215,atom_61_11).
single_bond(bond1215).
non_stereo_bond(bond1215).
either_ring_or_chain_topology(bond1215).
unmarked(bond1215).
has_binding_with(atom_61_2,atom_61_23).
first_bound_atom(bond1216,atom_61_2).
second_bound_atom(bond1216,atom_61_23).
single_bond(bond1216).
single_bond_down_stereochemistry(bond1216).
either_ring_or_chain_topology(bond1216).
unmarked(bond1216).
has_binding_with(atom_61_3,atom_61_12).
first_bound_atom(bond1217,atom_61_3).
second_bound_atom(bond1217,atom_61_12).
single_bond(bond1217).
non_stereo_bond(bond1217).
either_ring_or_chain_topology(bond1217).
unmarked(bond1217).
has_binding_with(atom_61_3,atom_61_25).
first_bound_atom(bond1218,atom_61_3).
second_bound_atom(bond1218,atom_61_25).
single_bond(bond1218).
single_bond_up_stereochemistry(bond1218).
either_ring_or_chain_topology(bond1218).
unmarked(bond1218).
has_binding_with(atom_61_3,atom_61_4).
first_bound_atom(bond1219,atom_61_3).
second_bound_atom(bond1219,atom_61_4).
single_bond(bond1219).
non_stereo_bond(bond1219).
either_ring_or_chain_topology(bond1219).
unmarked(bond1219).
has_binding_with(atom_61_4,atom_61_10).
first_bound_atom(bond1220,atom_61_4).
second_bound_atom(bond1220,atom_61_10).
single_bond(bond1220).
non_stereo_bond(bond1220).
either_ring_or_chain_topology(bond1220).
unmarked(bond1220).
has_binding_with(atom_61_4,atom_61_5).
first_bound_atom(bond1221,atom_61_4).
second_bound_atom(bond1221,atom_61_5).
single_bond(bond1221).
non_stereo_bond(bond1221).
either_ring_or_chain_topology(bond1221).
unmarked(bond1221).
has_binding_with(atom_61_4,atom_61_24).
first_bound_atom(bond1222,atom_61_4).
second_bound_atom(bond1222,atom_61_24).
single_bond(bond1222).
single_bond_down_stereochemistry(bond1222).
either_ring_or_chain_topology(bond1222).
unmarked(bond1222).
has_binding_with(atom_61_5,atom_61_7).
first_bound_atom(bond1223,atom_61_5).
second_bound_atom(bond1223,atom_61_7).
single_bond(bond1223).
non_stereo_bond(bond1223).
either_ring_or_chain_topology(bond1223).
unmarked(bond1223).
has_binding_with(atom_61_5,atom_61_14).
first_bound_atom(bond1224,atom_61_5).
second_bound_atom(bond1224,atom_61_14).
double_bond(bond1224).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1224).
either_ring_or_chain_topology(bond1224).
unmarked(bond1224).
has_binding_with(atom_61_6,atom_61_8).
first_bound_atom(bond1225,atom_61_6).
second_bound_atom(bond1225,atom_61_8).
single_bond(bond1225).
single_bond_down_stereochemistry(bond1225).
either_ring_or_chain_topology(bond1225).
unmarked(bond1225).
has_binding_with(atom_61_6,atom_61_16).
first_bound_atom(bond1226,atom_61_6).
second_bound_atom(bond1226,atom_61_16).
single_bond(bond1226).
non_stereo_bond(bond1226).
either_ring_or_chain_topology(bond1226).
unmarked(bond1226).
has_binding_with(atom_61_6,atom_61_19).
first_bound_atom(bond1227,atom_61_6).
second_bound_atom(bond1227,atom_61_19).
single_bond(bond1227).
single_bond_up_stereochemistry(bond1227).
either_ring_or_chain_topology(bond1227).
unmarked(bond1227).
has_binding_with(atom_61_7,atom_61_17).
first_bound_atom(bond1228,atom_61_7).
second_bound_atom(bond1228,atom_61_17).
double_bond(bond1228).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1228).
either_ring_or_chain_topology(bond1228).
unmarked(bond1228).
has_binding_with(atom_61_7,atom_61_15).
first_bound_atom(bond1229,atom_61_7).
second_bound_atom(bond1229,atom_61_15).
single_bond(bond1229).
non_stereo_bond(bond1229).
either_ring_or_chain_topology(bond1229).
unmarked(bond1229).
has_binding_with(atom_61_8,atom_61_13).
first_bound_atom(bond1230,atom_61_8).
second_bound_atom(bond1230,atom_61_13).
triple_bond(bond1230).
either_ring_or_chain_topology(bond1230).
unmarked(bond1230).
has_binding_with(atom_61_9,atom_61_10).
first_bound_atom(bond1231,atom_61_9).
second_bound_atom(bond1231,atom_61_10).
single_bond(bond1231).
non_stereo_bond(bond1231).
either_ring_or_chain_topology(bond1231).
unmarked(bond1231).
has_binding_with(atom_61_11,atom_61_16).
first_bound_atom(bond1232,atom_61_11).
second_bound_atom(bond1232,atom_61_16).
single_bond(bond1232).
non_stereo_bond(bond1232).
either_ring_or_chain_topology(bond1232).
unmarked(bond1232).
has_binding_with(atom_61_12,atom_61_15).
first_bound_atom(bond1233,atom_61_12).
second_bound_atom(bond1233,atom_61_15).
single_bond(bond1233).
non_stereo_bond(bond1233).
either_ring_or_chain_topology(bond1233).
unmarked(bond1233).
has_binding_with(atom_61_14,atom_61_20).
first_bound_atom(bond1234,atom_61_14).
second_bound_atom(bond1234,atom_61_20).
single_bond(bond1234).
non_stereo_bond(bond1234).
either_ring_or_chain_topology(bond1234).
unmarked(bond1234).
has_binding_with(atom_61_17,atom_61_18).
first_bound_atom(bond1235,atom_61_17).
second_bound_atom(bond1235,atom_61_18).
single_bond(bond1235).
non_stereo_bond(bond1235).
either_ring_or_chain_topology(bond1235).
unmarked(bond1235).
has_binding_with(atom_61_18,atom_61_20).
first_bound_atom(bond1236,atom_61_18).
second_bound_atom(bond1236,atom_61_20).
double_bond(bond1236).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1236).
either_ring_or_chain_topology(bond1236).
unmarked(bond1236).
has_binding_with(atom_61_18,atom_61_22).
first_bound_atom(bond1237,atom_61_18).
second_bound_atom(bond1237,atom_61_22).
single_bond(bond1237).
non_stereo_bond(bond1237).
either_ring_or_chain_topology(bond1237).
unmarked(bond1237).
is_atom(atom_61_1).
atom_number(molecule61,atom_61_1,1).
atom_coordinate_x(atom_61_1,6.9859).
atom_coordinate_y(atom_61_1,-1.7358).
atom_coordinate_z(atom_61_1,0.0000).
atom_symbol(atom_61_1,c).
mass_difference(atom_61_1,0).
charge(atom_61_1,0).
atom_atom_mapping_number(atom_61_1,0).
is_atom(atom_61_2).
atom_number(molecule61,atom_61_2,2).
atom_coordinate_x(atom_61_2,6.9859).
atom_coordinate_y(atom_61_2,-3.0776).
atom_coordinate_z(atom_61_2,0.0000).
atom_symbol(atom_61_2,c).
mass_difference(atom_61_2,0).
charge(atom_61_2,0).
atom_atom_mapping_number(atom_61_2,0).
is_atom(atom_61_3).
atom_number(molecule61,atom_61_3,3).
atom_coordinate_x(atom_61_3,5.8145).
atom_coordinate_y(atom_61_3,-3.7485).
atom_coordinate_z(atom_61_3,0.0000).
atom_symbol(atom_61_3,c).
mass_difference(atom_61_3,0).
charge(atom_61_3,0).
atom_atom_mapping_number(atom_61_3,0).
is_atom(atom_61_4).
atom_number(molecule61,atom_61_4,4).
atom_coordinate_x(atom_61_4,4.6644).
atom_coordinate_y(atom_61_4,-3.0883).
atom_coordinate_z(atom_61_4,0.0000).
atom_symbol(atom_61_4,c).
mass_difference(atom_61_4,0).
charge(atom_61_4,0).
atom_atom_mapping_number(atom_61_4,0).
is_atom(atom_61_5).
atom_number(molecule61,atom_61_5,5).
atom_coordinate_x(atom_61_5,3.5036).
atom_coordinate_y(atom_61_5,-3.7698).
atom_coordinate_z(atom_61_5,0.0000).
atom_symbol(atom_61_5,c).
mass_difference(atom_61_5,0).
charge(atom_61_5,0).
atom_atom_mapping_number(atom_61_5,0).
is_atom(atom_61_6).
atom_number(molecule61,atom_61_6,6).
atom_coordinate_x(atom_61_6,8.2425).
atom_coordinate_y(atom_61_6,-1.3099).
atom_coordinate_z(atom_61_6,0.0000).
atom_symbol(atom_61_6,c).
mass_difference(atom_61_6,0).
charge(atom_61_6,0).
atom_atom_mapping_number(atom_61_6,0).
is_atom(atom_61_7).
atom_number(molecule61,atom_61_7,7).
atom_coordinate_x(atom_61_7,3.5036).
atom_coordinate_y(atom_61_7,-5.1116).
atom_coordinate_z(atom_61_7,0.0000).
atom_symbol(atom_61_7,c).
mass_difference(atom_61_7,0).
charge(atom_61_7,0).
atom_atom_mapping_number(atom_61_7,0).
is_atom(atom_61_8).
atom_number(molecule61,atom_61_8,8).
atom_coordinate_x(atom_61_8,9.5736).
atom_coordinate_y(atom_61_8,-1.3737).
atom_coordinate_z(atom_61_8,0.0000).
atom_symbol(atom_61_8,c).
mass_difference(atom_61_8,0).
charge(atom_61_8,0).
atom_atom_mapping_number(atom_61_8,0).
is_atom(atom_61_9).
atom_number(molecule61,atom_61_9,9).
atom_coordinate_x(atom_61_9,5.8145).
atom_coordinate_y(atom_61_9,-1.0756).
atom_coordinate_z(atom_61_9,0.0000).
atom_symbol(atom_61_9,c).
mass_difference(atom_61_9,0).
charge(atom_61_9,0).
atom_atom_mapping_number(atom_61_9,0).
is_atom(atom_61_10).
atom_number(molecule61,atom_61_10,10).
atom_coordinate_x(atom_61_10,4.6644).
atom_coordinate_y(atom_61_10,-1.7358).
atom_coordinate_z(atom_61_10,0.0000).
atom_symbol(atom_61_10,c).
mass_difference(atom_61_10,0).
charge(atom_61_10,0).
atom_atom_mapping_number(atom_61_10,0).
is_atom(atom_61_11).
atom_number(molecule61,atom_61_11,11).
atom_coordinate_x(atom_61_11,8.2425).
atom_coordinate_y(atom_61_11,-3.4929).
atom_coordinate_z(atom_61_11,0.0000).
atom_symbol(atom_61_11,c).
mass_difference(atom_61_11,0).
charge(atom_61_11,0).
atom_atom_mapping_number(atom_61_11,0).
is_atom(atom_61_12).
atom_number(molecule61,atom_61_12,12).
atom_coordinate_x(atom_61_12,5.8145).
atom_coordinate_y(atom_61_12,-5.1116).
atom_coordinate_z(atom_61_12,0.0000).
atom_symbol(atom_61_12,c).
mass_difference(atom_61_12,0).
charge(atom_61_12,0).
atom_atom_mapping_number(atom_61_12,0).
is_atom(atom_61_13).
atom_number(molecule61,atom_61_13,13).
atom_coordinate_x(atom_61_13,10.6492).
atom_coordinate_y(atom_61_13,-1.3737).
atom_coordinate_z(atom_61_13,0.0000).
atom_symbol(atom_61_13,c).
mass_difference(atom_61_13,0).
charge(atom_61_13,0).
atom_atom_mapping_number(atom_61_13,0).
is_atom(atom_61_14).
atom_number(molecule61,atom_61_14,14).
atom_coordinate_x(atom_61_14,2.3428).
atom_coordinate_y(atom_61_14,-3.0989).
atom_coordinate_z(atom_61_14,0.0000).
atom_symbol(atom_61_14,c).
mass_difference(atom_61_14,0).
charge(atom_61_14,0).
atom_atom_mapping_number(atom_61_14,0).
is_atom(atom_61_15).
atom_number(molecule61,atom_61_15,15).
atom_coordinate_x(atom_61_15,4.6644).
atom_coordinate_y(atom_61_15,-5.7719).
atom_coordinate_z(atom_61_15,0.0000).
atom_symbol(atom_61_15,c).
mass_difference(atom_61_15,0).
charge(atom_61_15,0).
atom_atom_mapping_number(atom_61_15,0).
is_atom(atom_61_16).
atom_number(molecule61,atom_61_16,16).
atom_coordinate_x(atom_61_16,9.0305).
atom_coordinate_y(atom_61_16,-2.3961).
atom_coordinate_z(atom_61_16,0.0000).
atom_symbol(atom_61_16,c).
mass_difference(atom_61_16,0).
charge(atom_61_16,0).
atom_atom_mapping_number(atom_61_16,0).
is_atom(atom_61_17).
atom_number(molecule61,atom_61_17,17).
atom_coordinate_x(atom_61_17,2.3428).
atom_coordinate_y(atom_61_17,-5.7719).
atom_coordinate_z(atom_61_17,0.0000).
atom_symbol(atom_61_17,c).
mass_difference(atom_61_17,0).
charge(atom_61_17,0).
atom_atom_mapping_number(atom_61_17,0).
is_atom(atom_61_18).
atom_number(molecule61,atom_61_18,18).
atom_coordinate_x(atom_61_18,1.1927).
atom_coordinate_y(atom_61_18,-5.1010).
atom_coordinate_z(atom_61_18,0.0000).
atom_symbol(atom_61_18,c).
mass_difference(atom_61_18,0).
charge(atom_61_18,0).
atom_atom_mapping_number(atom_61_18,0).
is_atom(atom_61_19).
atom_number(molecule61,atom_61_19,19).
atom_coordinate_x(atom_61_19,8.4342).
atom_coordinate_y(atom_61_19,0.0000).
atom_coordinate_z(atom_61_19,0.0000).
atom_symbol(atom_61_19,o).
mass_difference(atom_61_19,0).
charge(atom_61_19,0).
atom_atom_mapping_number(atom_61_19,0).
is_atom(atom_61_20).
atom_number(molecule61,atom_61_20,20).
atom_coordinate_x(atom_61_20,1.1927).
atom_coordinate_y(atom_61_20,-3.7698).
atom_coordinate_z(atom_61_20,0.0000).
atom_symbol(atom_61_20,c).
mass_difference(atom_61_20,0).
charge(atom_61_20,0).
atom_atom_mapping_number(atom_61_20,0).
is_atom(atom_61_21).
atom_number(molecule61,atom_61_21,21).
atom_coordinate_x(atom_61_21,6.9859).
atom_coordinate_y(atom_61_21,-0.3940).
atom_coordinate_z(atom_61_21,0.0000).
atom_symbol(atom_61_21,c).
mass_difference(atom_61_21,0).
charge(atom_61_21,0).
atom_atom_mapping_number(atom_61_21,0).
is_atom(atom_61_22).
atom_number(molecule61,atom_61_22,22).
atom_coordinate_x(atom_61_22,0.0000).
atom_coordinate_y(atom_61_22,-5.7612).
atom_coordinate_z(atom_61_22,0.0000).
atom_symbol(atom_61_22,o).
mass_difference(atom_61_22,0).
charge(atom_61_22,0).
atom_atom_mapping_number(atom_61_22,0).
is_atom(atom_61_23).
atom_number(molecule61,atom_61_23,23).
atom_coordinate_x(atom_61_23,6.9859).
atom_coordinate_y(atom_61_23,-4.4194).
atom_coordinate_z(atom_61_23,0.0000).
atom_symbol(atom_61_23,h).
mass_difference(atom_61_23,0).
charge(atom_61_23,0).
atom_atom_mapping_number(atom_61_23,0).
is_atom(atom_61_24).
atom_number(molecule61,atom_61_24,24).
atom_coordinate_x(atom_61_24,4.6644).
atom_coordinate_y(atom_61_24,-4.4301).
atom_coordinate_z(atom_61_24,0.0000).
atom_symbol(atom_61_24,h).
mass_difference(atom_61_24,0).
charge(atom_61_24,0).
atom_atom_mapping_number(atom_61_24,0).
is_atom(atom_61_25).
atom_number(molecule61,atom_61_25,25).
atom_coordinate_x(atom_61_25,5.8145).
atom_coordinate_y(atom_61_25,-2.3961).
atom_coordinate_z(atom_61_25,0.0000).
atom_symbol(atom_61_25,h).
mass_difference(atom_61_25,0).
charge(atom_61_25,0).
atom_atom_mapping_number(atom_61_25,0).
dsstox_rid(molecule61,22368).
dsstox_cid(molecule61,576).
dsstox_generic_sid(molecule61,20576).
% constae4fb4d7420303d3491c01fcd8ff2a1bb6d6caca0189535972406093 --> 61_NCTRER_v4b
dsstox_fileid(molecule61,constae4fb4d7420303d3491c01fcd8ff2a1bb6d6caca0189535972406093).
structure_formula(molecule61,c20h24o2).
structure_molecularweight(molecule61,296.4034).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule61,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule61,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule61,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constb02d5d9fc8eb6996daf071b7a0d007ddfcd720c979a1aa57da2c89c3 --> ethynyl estradiol
testsubstance_chemicalname(molecule61,constb02d5d9fc8eb6996daf071b7a0d007ddfcd720c979a1aa57da2c89c3).
% const94deaecf6329905a30fd29c68ed6bff81a49a9b49eb4a52cdfdf4b0d --> 57-63-6
testsubstance_casrn(molecule61,const94deaecf6329905a30fd29c68ed6bff81a49a9b49eb4a52cdfdf4b0d).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule61,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule61,stereochem).
% const57adac7e1a70168406b03fec03dcf235a7bf7541d25788d10ba65270 --> (17beta)-17-ethynylestra-1(10),2,4-triene-3,17-diol
structure_chemicalname_iupac(molecule61,const57adac7e1a70168406b03fec03dcf235a7bf7541d25788d10ba65270).
% const48dd8afa5336948574eaf654df3fa86e94ec5579dffee8ed45c98fa1 --> [H][C@]14[C@@]([C@]3([H])CC[C@@](O)(C#C)[C@](C)3CC4)([H])CCC2=CC(O)=CC=C12
structure_smiles(molecule61,const48dd8afa5336948574eaf654df3fa86e94ec5579dffee8ed45c98fa1).
% const48dd8afa5336948574eaf654df3fa86e94ec5579dffee8ed45c98fa1 --> [H][C@]14[C@@]([C@]3([H])CC[C@@](O)(C#C)[C@](C)3CC4)([H])CCC2=CC(O)=CC=C12
structure_parent_smiles(molecule61,const48dd8afa5336948574eaf654df3fa86e94ec5579dffee8ed45c98fa1).
% const5810efc8ac99eb32f3a0b9f717b39bc37162348993ac98fa6489b54e --> InChI=1/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
structure_inchi(molecule61,const5810efc8ac99eb32f3a0b9f717b39bc37162348993ac98fa6489b54e).
% constea5a59535942b4ff9a036a151d1656d6b148a33b04faeec9654f09a3 --> BFPYWIDHMRZLRN-SLHNCBLABF
structure_inchikey(molecule61,constea5a59535942b4ff9a036a151d1656d6b148a33b04faeec9654f09a3).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule61,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule61,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule61,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule61,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule61,190.5).
log_er_rba(molecule61,2.28).
mean_er_rba_chemclass(molecule61,1.24).
f1_ring(molecule61,1).
f2_aromaticring(molecule61,1).
f3_phenolicring(molecule61,1).
f4_heteroatom(molecule61,0).
f5_phenol3nphenyl(molecule61,0).
f6_otherkeyfeatures(molecule61,1).
logp(molecule61,4.12).
number_of_atoms(molecule62,44).
number_of_bonds(molecule62,47).
number_of_atom_lists(molecule62,0).
has_binding_with(atom_62_1,atom_62_3).
first_bound_atom(bond1238,atom_62_1).
second_bound_atom(bond1238,atom_62_3).
single_bond(bond1238).
non_stereo_bond(bond1238).
either_ring_or_chain_topology(bond1238).
unmarked(bond1238).
has_binding_with(atom_62_1,atom_62_7).
first_bound_atom(bond1239,atom_62_1).
second_bound_atom(bond1239,atom_62_7).
single_bond(bond1239).
non_stereo_bond(bond1239).
either_ring_or_chain_topology(bond1239).
unmarked(bond1239).
has_binding_with(atom_62_1,atom_62_2).
first_bound_atom(bond1240,atom_62_1).
second_bound_atom(bond1240,atom_62_2).
double_bond(bond1240).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1240).
either_ring_or_chain_topology(bond1240).
unmarked(bond1240).
has_binding_with(atom_62_2,atom_62_4).
first_bound_atom(bond1241,atom_62_2).
second_bound_atom(bond1241,atom_62_4).
single_bond(bond1241).
non_stereo_bond(bond1241).
either_ring_or_chain_topology(bond1241).
unmarked(bond1241).
has_binding_with(atom_62_2,atom_62_9).
first_bound_atom(bond1242,atom_62_2).
second_bound_atom(bond1242,atom_62_9).
single_bond(bond1242).
non_stereo_bond(bond1242).
either_ring_or_chain_topology(bond1242).
unmarked(bond1242).
has_binding_with(atom_62_3,atom_62_5).
first_bound_atom(bond1243,atom_62_3).
second_bound_atom(bond1243,atom_62_5).
double_bond(bond1243).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1243).
either_ring_or_chain_topology(bond1243).
unmarked(bond1243).
has_binding_with(atom_62_4,atom_62_6).
first_bound_atom(bond1244,atom_62_4).
second_bound_atom(bond1244,atom_62_6).
double_bond(bond1244).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1244).
either_ring_or_chain_topology(bond1244).
unmarked(bond1244).
has_binding_with(atom_62_5,atom_62_6).
first_bound_atom(bond1245,atom_62_5).
second_bound_atom(bond1245,atom_62_6).
single_bond(bond1245).
non_stereo_bond(bond1245).
either_ring_or_chain_topology(bond1245).
unmarked(bond1245).
has_binding_with(atom_62_6,atom_62_18).
first_bound_atom(bond1246,atom_62_6).
second_bound_atom(bond1246,atom_62_18).
single_bond(bond1246).
non_stereo_bond(bond1246).
either_ring_or_chain_topology(bond1246).
unmarked(bond1246).
has_binding_with(atom_62_7,atom_62_11).
first_bound_atom(bond1247,atom_62_7).
second_bound_atom(bond1247,atom_62_11).
single_bond(bond1247).
non_stereo_bond(bond1247).
either_ring_or_chain_topology(bond1247).
unmarked(bond1247).
has_binding_with(atom_62_7,atom_62_8).
first_bound_atom(bond1248,atom_62_7).
second_bound_atom(bond1248,atom_62_8).
single_bond(bond1248).
non_stereo_bond(bond1248).
either_ring_or_chain_topology(bond1248).
unmarked(bond1248).
has_binding_with(atom_62_7,atom_62_19).
first_bound_atom(bond1249,atom_62_7).
second_bound_atom(bond1249,atom_62_19).
single_bond(bond1249).
single_bond_down_stereochemistry(bond1249).
either_ring_or_chain_topology(bond1249).
unmarked(bond1249).
has_binding_with(atom_62_8,atom_62_10).
first_bound_atom(bond1250,atom_62_8).
second_bound_atom(bond1250,atom_62_10).
single_bond(bond1250).
non_stereo_bond(bond1250).
either_ring_or_chain_topology(bond1250).
unmarked(bond1250).
has_binding_with(atom_62_8,atom_62_13).
first_bound_atom(bond1251,atom_62_8).
second_bound_atom(bond1251,atom_62_13).
single_bond(bond1251).
non_stereo_bond(bond1251).
either_ring_or_chain_topology(bond1251).
unmarked(bond1251).
has_binding_with(atom_62_8,atom_62_20).
first_bound_atom(bond1252,atom_62_8).
second_bound_atom(bond1252,atom_62_20).
single_bond(bond1252).
single_bond_up_stereochemistry(bond1252).
either_ring_or_chain_topology(bond1252).
unmarked(bond1252).
has_binding_with(atom_62_9,atom_62_10).
first_bound_atom(bond1253,atom_62_9).
second_bound_atom(bond1253,atom_62_10).
single_bond(bond1253).
non_stereo_bond(bond1253).
either_ring_or_chain_topology(bond1253).
unmarked(bond1253).
has_binding_with(atom_62_10,atom_62_24).
first_bound_atom(bond1254,atom_62_10).
second_bound_atom(bond1254,atom_62_24).
single_bond(bond1254).
single_bond_down_stereochemistry(bond1254).
either_ring_or_chain_topology(bond1254).
unmarked(bond1254).
has_binding_with(atom_62_11,atom_62_12).
first_bound_atom(bond1255,atom_62_11).
second_bound_atom(bond1255,atom_62_12).
single_bond(bond1255).
non_stereo_bond(bond1255).
either_ring_or_chain_topology(bond1255).
unmarked(bond1255).
has_binding_with(atom_62_12,atom_62_14).
first_bound_atom(bond1256,atom_62_12).
second_bound_atom(bond1256,atom_62_14).
single_bond(bond1256).
non_stereo_bond(bond1256).
either_ring_or_chain_topology(bond1256).
unmarked(bond1256).
has_binding_with(atom_62_13,atom_62_15).
first_bound_atom(bond1257,atom_62_13).
second_bound_atom(bond1257,atom_62_15).
single_bond(bond1257).
non_stereo_bond(bond1257).
either_ring_or_chain_topology(bond1257).
unmarked(bond1257).
has_binding_with(atom_62_13,atom_62_14).
first_bound_atom(bond1258,atom_62_13).
second_bound_atom(bond1258,atom_62_14).
single_bond(bond1258).
non_stereo_bond(bond1258).
either_ring_or_chain_topology(bond1258).
unmarked(bond1258).
has_binding_with(atom_62_13,atom_62_21).
first_bound_atom(bond1259,atom_62_13).
second_bound_atom(bond1259,atom_62_21).
single_bond(bond1259).
single_bond_down_stereochemistry(bond1259).
either_ring_or_chain_topology(bond1259).
unmarked(bond1259).
has_binding_with(atom_62_14,atom_62_17).
first_bound_atom(bond1260,atom_62_14).
second_bound_atom(bond1260,atom_62_17).
single_bond(bond1260).
non_stereo_bond(bond1260).
either_ring_or_chain_topology(bond1260).
unmarked(bond1260).
has_binding_with(atom_62_14,atom_62_22).
first_bound_atom(bond1261,atom_62_14).
second_bound_atom(bond1261,atom_62_22).
single_bond(bond1261).
single_bond_up_stereochemistry(bond1261).
either_ring_or_chain_topology(bond1261).
unmarked(bond1261).
has_binding_with(atom_62_15,atom_62_16).
first_bound_atom(bond1262,atom_62_15).
second_bound_atom(bond1262,atom_62_16).
single_bond(bond1262).
non_stereo_bond(bond1262).
either_ring_or_chain_topology(bond1262).
unmarked(bond1262).
has_binding_with(atom_62_16,atom_62_17).
first_bound_atom(bond1263,atom_62_16).
second_bound_atom(bond1263,atom_62_17).
single_bond(bond1263).
non_stereo_bond(bond1263).
either_ring_or_chain_topology(bond1263).
unmarked(bond1263).
has_binding_with(atom_62_17,atom_62_23).
first_bound_atom(bond1264,atom_62_17).
second_bound_atom(bond1264,atom_62_23).
single_bond(bond1264).
single_bond_up_stereochemistry(bond1264).
either_ring_or_chain_topology(bond1264).
unmarked(bond1264).
has_binding_with(atom_62_24,atom_62_25).
first_bound_atom(bond1265,atom_62_24).
second_bound_atom(bond1265,atom_62_25).
single_bond(bond1265).
non_stereo_bond(bond1265).
either_ring_or_chain_topology(bond1265).
unmarked(bond1265).
has_binding_with(atom_62_25,atom_62_26).
first_bound_atom(bond1266,atom_62_25).
second_bound_atom(bond1266,atom_62_26).
single_bond(bond1266).
non_stereo_bond(bond1266).
either_ring_or_chain_topology(bond1266).
unmarked(bond1266).
has_binding_with(atom_62_26,atom_62_27).
first_bound_atom(bond1267,atom_62_26).
second_bound_atom(bond1267,atom_62_27).
single_bond(bond1267).
non_stereo_bond(bond1267).
either_ring_or_chain_topology(bond1267).
unmarked(bond1267).
has_binding_with(atom_62_27,atom_62_28).
first_bound_atom(bond1268,atom_62_27).
second_bound_atom(bond1268,atom_62_28).
single_bond(bond1268).
non_stereo_bond(bond1268).
either_ring_or_chain_topology(bond1268).
unmarked(bond1268).
has_binding_with(atom_62_28,atom_62_29).
first_bound_atom(bond1269,atom_62_28).
second_bound_atom(bond1269,atom_62_29).
single_bond(bond1269).
non_stereo_bond(bond1269).
either_ring_or_chain_topology(bond1269).
unmarked(bond1269).
has_binding_with(atom_62_29,atom_62_30).
first_bound_atom(bond1270,atom_62_29).
second_bound_atom(bond1270,atom_62_30).
single_bond(bond1270).
non_stereo_bond(bond1270).
either_ring_or_chain_topology(bond1270).
unmarked(bond1270).
has_binding_with(atom_62_30,atom_62_31).
first_bound_atom(bond1271,atom_62_30).
second_bound_atom(bond1271,atom_62_31).
single_bond(bond1271).
non_stereo_bond(bond1271).
either_ring_or_chain_topology(bond1271).
unmarked(bond1271).
has_binding_with(atom_62_31,atom_62_32).
first_bound_atom(bond1272,atom_62_31).
second_bound_atom(bond1272,atom_62_32).
single_bond(bond1272).
non_stereo_bond(bond1272).
either_ring_or_chain_topology(bond1272).
unmarked(bond1272).
has_binding_with(atom_62_32,atom_62_33).
first_bound_atom(bond1273,atom_62_32).
second_bound_atom(bond1273,atom_62_33).
single_bond(bond1273).
non_stereo_bond(bond1273).
either_ring_or_chain_topology(bond1273).
unmarked(bond1273).
has_binding_with(atom_62_33,atom_62_34).
first_bound_atom(bond1274,atom_62_33).
second_bound_atom(bond1274,atom_62_34).
single_bond(bond1274).
non_stereo_bond(bond1274).
either_ring_or_chain_topology(bond1274).
unmarked(bond1274).
has_binding_with(atom_62_33,atom_62_39).
first_bound_atom(bond1275,atom_62_33).
second_bound_atom(bond1275,atom_62_39).
double_bond(bond1275).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1275).
either_ring_or_chain_topology(bond1275).
unmarked(bond1275).
has_binding_with(atom_62_34,atom_62_35).
first_bound_atom(bond1276,atom_62_34).
second_bound_atom(bond1276,atom_62_35).
single_bond(bond1276).
non_stereo_bond(bond1276).
either_ring_or_chain_topology(bond1276).
unmarked(bond1276).
has_binding_with(atom_62_35,atom_62_36).
first_bound_atom(bond1277,atom_62_35).
second_bound_atom(bond1277,atom_62_36).
single_bond(bond1277).
non_stereo_bond(bond1277).
either_ring_or_chain_topology(bond1277).
unmarked(bond1277).
has_binding_with(atom_62_36,atom_62_37).
first_bound_atom(bond1278,atom_62_36).
second_bound_atom(bond1278,atom_62_37).
single_bond(bond1278).
non_stereo_bond(bond1278).
either_ring_or_chain_topology(bond1278).
unmarked(bond1278).
has_binding_with(atom_62_37,atom_62_38).
first_bound_atom(bond1279,atom_62_37).
second_bound_atom(bond1279,atom_62_38).
single_bond(bond1279).
non_stereo_bond(bond1279).
either_ring_or_chain_topology(bond1279).
unmarked(bond1279).
has_binding_with(atom_62_37,atom_62_43).
first_bound_atom(bond1280,atom_62_37).
second_bound_atom(bond1280,atom_62_43).
single_bond(bond1280).
non_stereo_bond(bond1280).
either_ring_or_chain_topology(bond1280).
unmarked(bond1280).
has_binding_with(atom_62_37,atom_62_44).
first_bound_atom(bond1281,atom_62_37).
second_bound_atom(bond1281,atom_62_44).
single_bond(bond1281).
non_stereo_bond(bond1281).
either_ring_or_chain_topology(bond1281).
unmarked(bond1281).
has_binding_with(atom_62_38,atom_62_40).
first_bound_atom(bond1282,atom_62_38).
second_bound_atom(bond1282,atom_62_40).
single_bond(bond1282).
non_stereo_bond(bond1282).
either_ring_or_chain_topology(bond1282).
unmarked(bond1282).
has_binding_with(atom_62_38,atom_62_41).
first_bound_atom(bond1283,atom_62_38).
second_bound_atom(bond1283,atom_62_41).
single_bond(bond1283).
non_stereo_bond(bond1283).
either_ring_or_chain_topology(bond1283).
unmarked(bond1283).
has_binding_with(atom_62_38,atom_62_42).
first_bound_atom(bond1284,atom_62_38).
second_bound_atom(bond1284,atom_62_42).
single_bond(bond1284).
non_stereo_bond(bond1284).
either_ring_or_chain_topology(bond1284).
unmarked(bond1284).
is_atom(atom_62_1).
atom_number(molecule62,atom_62_1,1).
atom_coordinate_x(atom_62_1,3.4655).
atom_coordinate_y(atom_62_1,-3.7321).
atom_coordinate_z(atom_62_1,0.0000).
atom_symbol(atom_62_1,c).
mass_difference(atom_62_1,0).
charge(atom_62_1,0).
atom_atom_mapping_number(atom_62_1,0).
is_atom(atom_62_2).
atom_number(molecule62,atom_62_2,2).
atom_coordinate_x(atom_62_2,3.4655).
atom_coordinate_y(atom_62_2,-5.0650).
atom_coordinate_z(atom_62_2,0.0000).
atom_symbol(atom_62_2,c).
mass_difference(atom_62_2,0).
charge(atom_62_2,0).
atom_atom_mapping_number(atom_62_2,0).
is_atom(atom_62_3).
atom_number(molecule62,atom_62_3,3).
atom_coordinate_x(atom_62_3,2.3023).
atom_coordinate_y(atom_62_3,-3.0536).
atom_coordinate_z(atom_62_3,0.0000).
atom_symbol(atom_62_3,c).
mass_difference(atom_62_3,0).
charge(atom_62_3,0).
atom_atom_mapping_number(atom_62_3,0).
is_atom(atom_62_4).
atom_number(molecule62,atom_62_4,4).
atom_coordinate_x(atom_62_4,2.3023).
atom_coordinate_y(atom_62_4,-5.7194).
atom_coordinate_z(atom_62_4,0.0000).
atom_symbol(atom_62_4,c).
mass_difference(atom_62_4,0).
charge(atom_62_4,0).
atom_atom_mapping_number(atom_62_4,0).
is_atom(atom_62_5).
atom_number(molecule62,atom_62_5,5).
atom_coordinate_x(atom_62_5,1.1633).
atom_coordinate_y(atom_62_5,-3.7321).
atom_coordinate_z(atom_62_5,0.0000).
atom_symbol(atom_62_5,c).
mass_difference(atom_62_5,0).
charge(atom_62_5,0).
atom_atom_mapping_number(atom_62_5,0).
is_atom(atom_62_6).
atom_number(molecule62,atom_62_6,6).
atom_coordinate_x(atom_62_6,1.1633).
atom_coordinate_y(atom_62_6,-5.0650).
atom_coordinate_z(atom_62_6,0.0000).
atom_symbol(atom_62_6,c).
mass_difference(atom_62_6,0).
charge(atom_62_6,0).
atom_atom_mapping_number(atom_62_6,0).
is_atom(atom_62_7).
atom_number(molecule62,atom_62_7,7).
atom_coordinate_x(atom_62_7,4.6288).
atom_coordinate_y(atom_62_7,-3.0536).
atom_coordinate_z(atom_62_7,0.0000).
atom_symbol(atom_62_7,c).
mass_difference(atom_62_7,0).
charge(atom_62_7,0).
atom_atom_mapping_number(atom_62_7,0).
is_atom(atom_62_8).
atom_number(molecule62,atom_62_8,8).
atom_coordinate_x(atom_62_8,5.7678).
atom_coordinate_y(atom_62_8,-3.7321).
atom_coordinate_z(atom_62_8,0.0000).
atom_symbol(atom_62_8,c).
mass_difference(atom_62_8,0).
charge(atom_62_8,0).
atom_atom_mapping_number(atom_62_8,0).
is_atom(atom_62_9).
atom_number(molecule62,atom_62_9,9).
atom_coordinate_x(atom_62_9,4.6288).
atom_coordinate_y(atom_62_9,-5.7194).
atom_coordinate_z(atom_62_9,0.0000).
atom_symbol(atom_62_9,c).
mass_difference(atom_62_9,0).
charge(atom_62_9,0).
atom_atom_mapping_number(atom_62_9,0).
is_atom(atom_62_10).
atom_number(molecule62,atom_62_10,10).
atom_coordinate_x(atom_62_10,5.7678).
atom_coordinate_y(atom_62_10,-5.0650).
atom_coordinate_z(atom_62_10,0.0000).
atom_symbol(atom_62_10,c).
mass_difference(atom_62_10,0).
charge(atom_62_10,0).
atom_atom_mapping_number(atom_62_10,0).
is_atom(atom_62_11).
atom_number(molecule62,atom_62_11,11).
atom_coordinate_x(atom_62_11,4.6288).
atom_coordinate_y(atom_62_11,-1.7207).
atom_coordinate_z(atom_62_11,0.0000).
atom_symbol(atom_62_11,c).
mass_difference(atom_62_11,0).
charge(atom_62_11,0).
atom_atom_mapping_number(atom_62_11,0).
is_atom(atom_62_12).
atom_number(molecule62,atom_62_12,12).
atom_coordinate_x(atom_62_12,5.7678).
atom_coordinate_y(atom_62_12,-1.0663).
atom_coordinate_z(atom_62_12,0.0000).
atom_symbol(atom_62_12,c).
mass_difference(atom_62_12,0).
charge(atom_62_12,0).
atom_atom_mapping_number(atom_62_12,0).
is_atom(atom_62_13).
atom_number(molecule62,atom_62_13,13).
atom_coordinate_x(atom_62_13,6.9311).
atom_coordinate_y(atom_62_13,-3.0536).
atom_coordinate_z(atom_62_13,0.0000).
atom_symbol(atom_62_13,c).
mass_difference(atom_62_13,0).
charge(atom_62_13,0).
atom_atom_mapping_number(atom_62_13,0).
is_atom(atom_62_14).
atom_number(molecule62,atom_62_14,14).
atom_coordinate_x(atom_62_14,6.9311).
atom_coordinate_y(atom_62_14,-1.7207).
atom_coordinate_z(atom_62_14,0.0000).
atom_symbol(atom_62_14,c).
mass_difference(atom_62_14,0).
charge(atom_62_14,0).
atom_atom_mapping_number(atom_62_14,0).
is_atom(atom_62_15).
atom_number(molecule62,atom_62_15,15).
atom_coordinate_x(atom_62_15,8.1913).
atom_coordinate_y(atom_62_15,-3.4655).
atom_coordinate_z(atom_62_15,0.0000).
atom_symbol(atom_62_15,c).
mass_difference(atom_62_15,0).
charge(atom_62_15,0).
atom_atom_mapping_number(atom_62_15,0).
is_atom(atom_62_16).
atom_number(molecule62,atom_62_16,16).
atom_coordinate_x(atom_62_16,8.9668).
atom_coordinate_y(atom_62_16,-2.3992).
atom_coordinate_z(atom_62_16,0.0000).
atom_symbol(atom_62_16,c).
mass_difference(atom_62_16,0).
charge(atom_62_16,0).
atom_atom_mapping_number(atom_62_16,0).
is_atom(atom_62_17).
atom_number(molecule62,atom_62_17,17).
atom_coordinate_x(atom_62_17,8.1913).
atom_coordinate_y(atom_62_17,-1.3087).
atom_coordinate_z(atom_62_17,0.0000).
atom_symbol(atom_62_17,c).
mass_difference(atom_62_17,0).
charge(atom_62_17,0).
atom_atom_mapping_number(atom_62_17,0).
is_atom(atom_62_18).
atom_number(molecule62,atom_62_18,18).
atom_coordinate_x(atom_62_18,0.0000).
atom_coordinate_y(atom_62_18,-5.7194).
atom_coordinate_z(atom_62_18,0.0000).
atom_symbol(atom_62_18,o).
mass_difference(atom_62_18,0).
charge(atom_62_18,0).
atom_atom_mapping_number(atom_62_18,0).
is_atom(atom_62_19).
atom_number(molecule62,atom_62_19,19).
atom_coordinate_x(atom_62_19,4.6288).
atom_coordinate_y(atom_62_19,-4.3865).
atom_coordinate_z(atom_62_19,0.0000).
atom_symbol(atom_62_19,h).
mass_difference(atom_62_19,0).
charge(atom_62_19,0).
atom_atom_mapping_number(atom_62_19,0).
is_atom(atom_62_20).
atom_number(molecule62,atom_62_20,20).
atom_coordinate_x(atom_62_20,5.7678).
atom_coordinate_y(atom_62_20,-2.3992).
atom_coordinate_z(atom_62_20,0.0000).
atom_symbol(atom_62_20,h).
mass_difference(atom_62_20,0).
charge(atom_62_20,0).
atom_atom_mapping_number(atom_62_20,0).
is_atom(atom_62_21).
atom_number(molecule62,atom_62_21,21).
atom_coordinate_x(atom_62_21,6.9311).
atom_coordinate_y(atom_62_21,-4.3865).
atom_coordinate_z(atom_62_21,0.0000).
atom_symbol(atom_62_21,h).
mass_difference(atom_62_21,0).
charge(atom_62_21,0).
atom_atom_mapping_number(atom_62_21,0).
is_atom(atom_62_22).
atom_number(molecule62,atom_62_22,22).
atom_coordinate_x(atom_62_22,6.9311).
atom_coordinate_y(atom_62_22,-0.3878).
atom_coordinate_z(atom_62_22,0.0000).
atom_symbol(atom_62_22,c).
mass_difference(atom_62_22,0).
charge(atom_62_22,0).
atom_atom_mapping_number(atom_62_22,0).
is_atom(atom_62_23).
atom_number(molecule62,atom_62_23,23).
atom_coordinate_x(atom_62_23,8.5306).
atom_coordinate_y(atom_62_23,0.0000).
atom_coordinate_z(atom_62_23,0.0000).
atom_symbol(atom_62_23,o).
mass_difference(atom_62_23,0).
charge(atom_62_23,0).
atom_atom_mapping_number(atom_62_23,0).
is_atom(atom_62_24).
atom_number(molecule62,atom_62_24,24).
atom_coordinate_x(atom_62_24,6.9311).
atom_coordinate_y(atom_62_24,-5.7194).
atom_coordinate_z(atom_62_24,0.0000).
atom_symbol(atom_62_24,c).
mass_difference(atom_62_24,0).
charge(atom_62_24,0).
atom_atom_mapping_number(atom_62_24,0).
is_atom(atom_62_25).
atom_number(molecule62,atom_62_25,25).
atom_coordinate_x(atom_62_25,8.0701).
atom_coordinate_y(atom_62_25,-5.0650).
atom_coordinate_z(atom_62_25,0.0000).
atom_symbol(atom_62_25,c).
mass_difference(atom_62_25,0).
charge(atom_62_25,0).
atom_atom_mapping_number(atom_62_25,0).
is_atom(atom_62_26).
atom_number(molecule62,atom_62_26,26).
atom_coordinate_x(atom_62_26,9.2334).
atom_coordinate_y(atom_62_26,-5.7194).
atom_coordinate_z(atom_62_26,0.0000).
atom_symbol(atom_62_26,c).
mass_difference(atom_62_26,0).
charge(atom_62_26,0).
atom_atom_mapping_number(atom_62_26,0).
is_atom(atom_62_27).
atom_number(molecule62,atom_62_27,27).
atom_coordinate_x(atom_62_27,10.3724).
atom_coordinate_y(atom_62_27,-5.0650).
atom_coordinate_z(atom_62_27,0.0000).
atom_symbol(atom_62_27,c).
mass_difference(atom_62_27,0).
charge(atom_62_27,0).
atom_atom_mapping_number(atom_62_27,0).
is_atom(atom_62_28).
atom_number(molecule62,atom_62_28,28).
atom_coordinate_x(atom_62_28,11.5356).
atom_coordinate_y(atom_62_28,-5.7194).
atom_coordinate_z(atom_62_28,0.0000).
atom_symbol(atom_62_28,c).
mass_difference(atom_62_28,0).
charge(atom_62_28,0).
atom_atom_mapping_number(atom_62_28,0).
is_atom(atom_62_29).
atom_number(molecule62,atom_62_29,29).
atom_coordinate_x(atom_62_29,12.6989).
atom_coordinate_y(atom_62_29,-5.0650).
atom_coordinate_z(atom_62_29,0.0000).
atom_symbol(atom_62_29,c).
mass_difference(atom_62_29,0).
charge(atom_62_29,0).
atom_atom_mapping_number(atom_62_29,0).
is_atom(atom_62_30).
atom_number(molecule62,atom_62_30,30).
atom_coordinate_x(atom_62_30,13.8622).
atom_coordinate_y(atom_62_30,-5.7194).
atom_coordinate_z(atom_62_30,0.0000).
atom_symbol(atom_62_30,c).
mass_difference(atom_62_30,0).
charge(atom_62_30,0).
atom_atom_mapping_number(atom_62_30,0).
is_atom(atom_62_31).
atom_number(molecule62,atom_62_31,31).
atom_coordinate_x(atom_62_31,15.0012).
atom_coordinate_y(atom_62_31,-5.0650).
atom_coordinate_z(atom_62_31,0.0000).
atom_symbol(atom_62_31,c).
mass_difference(atom_62_31,0).
charge(atom_62_31,0).
atom_atom_mapping_number(atom_62_31,0).
is_atom(atom_62_32).
atom_number(molecule62,atom_62_32,32).
atom_coordinate_x(atom_62_32,16.1644).
atom_coordinate_y(atom_62_32,-5.7194).
atom_coordinate_z(atom_62_32,0.0000).
atom_symbol(atom_62_32,c).
mass_difference(atom_62_32,0).
charge(atom_62_32,0).
atom_atom_mapping_number(atom_62_32,0).
is_atom(atom_62_33).
atom_number(molecule62,atom_62_33,33).
atom_coordinate_x(atom_62_33,17.3035).
atom_coordinate_y(atom_62_33,-5.0650).
atom_coordinate_z(atom_62_33,0.0000).
atom_symbol(atom_62_33,s).
mass_difference(atom_62_33,0).
charge(atom_62_33,0).
atom_atom_mapping_number(atom_62_33,0).
is_atom(atom_62_34).
atom_number(molecule62,atom_62_34,34).
atom_coordinate_x(atom_62_34,18.4667).
atom_coordinate_y(atom_62_34,-5.7194).
atom_coordinate_z(atom_62_34,0.0000).
atom_symbol(atom_62_34,c).
mass_difference(atom_62_34,0).
charge(atom_62_34,0).
atom_atom_mapping_number(atom_62_34,0).
is_atom(atom_62_35).
atom_number(molecule62,atom_62_35,35).
atom_coordinate_x(atom_62_35,19.6058).
atom_coordinate_y(atom_62_35,-5.0650).
atom_coordinate_z(atom_62_35,0.0000).
atom_symbol(atom_62_35,c).
mass_difference(atom_62_35,0).
charge(atom_62_35,0).
atom_atom_mapping_number(atom_62_35,0).
is_atom(atom_62_36).
atom_number(molecule62,atom_62_36,36).
atom_coordinate_x(atom_62_36,20.7690).
atom_coordinate_y(atom_62_36,-5.7194).
atom_coordinate_z(atom_62_36,0.0000).
atom_symbol(atom_62_36,c).
mass_difference(atom_62_36,0).
charge(atom_62_36,0).
atom_atom_mapping_number(atom_62_36,0).
is_atom(atom_62_37).
atom_number(molecule62,atom_62_37,37).
atom_coordinate_x(atom_62_37,21.9323).
atom_coordinate_y(atom_62_37,-5.0650).
atom_coordinate_z(atom_62_37,0.0000).
atom_symbol(atom_62_37,c).
mass_difference(atom_62_37,0).
charge(atom_62_37,0).
atom_atom_mapping_number(atom_62_37,0).
is_atom(atom_62_38).
atom_number(molecule62,atom_62_38,38).
atom_coordinate_x(atom_62_38,23.0955).
atom_coordinate_y(atom_62_38,-4.3865).
atom_coordinate_z(atom_62_38,0.0000).
atom_symbol(atom_62_38,c).
mass_difference(atom_62_38,0).
charge(atom_62_38,0).
atom_atom_mapping_number(atom_62_38,0).
is_atom(atom_62_39).
atom_number(molecule62,atom_62_39,39).
atom_coordinate_x(atom_62_39,17.3035).
atom_coordinate_y(atom_62_39,-3.7321).
atom_coordinate_z(atom_62_39,0.0000).
atom_symbol(atom_62_39,o).
mass_difference(atom_62_39,0).
charge(atom_62_39,0).
atom_atom_mapping_number(atom_62_39,0).
is_atom(atom_62_40).
atom_number(molecule62,atom_62_40,40).
atom_coordinate_x(atom_62_40,24.2346).
atom_coordinate_y(atom_62_40,-3.7321).
atom_coordinate_z(atom_62_40,0.0000).
atom_symbol(atom_62_40,f).
mass_difference(atom_62_40,0).
charge(atom_62_40,0).
atom_atom_mapping_number(atom_62_40,0).
is_atom(atom_62_41).
atom_number(molecule62,atom_62_41,41).
atom_coordinate_x(atom_62_41,23.7256).
atom_coordinate_y(atom_62_41,-5.5497).
atom_coordinate_z(atom_62_41,0.0000).
atom_symbol(atom_62_41,f).
mass_difference(atom_62_41,0).
charge(atom_62_41,0).
atom_atom_mapping_number(atom_62_41,0).
is_atom(atom_62_42).
atom_number(molecule62,atom_62_42,42).
atom_coordinate_x(atom_62_42,22.4170).
atom_coordinate_y(atom_62_42,-3.2474).
atom_coordinate_z(atom_62_42,0.0000).
atom_symbol(atom_62_42,f).
mass_difference(atom_62_42,0).
charge(atom_62_42,0).
atom_atom_mapping_number(atom_62_42,0).
is_atom(atom_62_43).
atom_number(molecule62,atom_62_43,43).
atom_coordinate_x(atom_62_43,21.2779).
atom_coordinate_y(atom_62_43,-3.9018).
atom_coordinate_z(atom_62_43,0.0000).
atom_symbol(atom_62_43,f).
mass_difference(atom_62_43,0).
charge(atom_62_43,0).
atom_atom_mapping_number(atom_62_43,0).
is_atom(atom_62_44).
atom_number(molecule62,atom_62_44,44).
atom_coordinate_x(atom_62_44,22.6108).
atom_coordinate_y(atom_62_44,-6.2040).
atom_coordinate_z(atom_62_44,0.0000).
atom_symbol(atom_62_44,f).
mass_difference(atom_62_44,0).
charge(atom_62_44,0).
atom_atom_mapping_number(atom_62_44,0).
dsstox_rid(molecule62,22369).
dsstox_cid(molecule62,2369).
dsstox_generic_sid(molecule62,22369).
% constf7e96841baa2030b9e0b3921271b080c69dbb3a16b182e378cd89cc7 --> 62_NCTRER_v4b
dsstox_fileid(molecule62,constf7e96841baa2030b9e0b3921271b080c69dbb3a16b182e378cd89cc7).
structure_formula(molecule62,c32h47f5o3s).
structure_molecularweight(molecule62,606.7708).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule62,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule62,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule62,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% conste9d0256ed455a92ae2f5620a9c07ad7d8705359f3131c36eec2e2bdb --> ICI 182780
testsubstance_chemicalname(molecule62,conste9d0256ed455a92ae2f5620a9c07ad7d8705359f3131c36eec2e2bdb).
% const8bdbb5dd0d81fce0765dfa289c8ec02828551715f3e85eca4d6dcbf3 --> 129453-61-8
testsubstance_casrn(molecule62,const8bdbb5dd0d81fce0765dfa289c8ec02828551715f3e85eca4d6dcbf3).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule62,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule62,stereochem).
% const981ed5b87d643e835a40a6eec8f1470de7c6b2d09385154854ebb58b --> (7alpha,17beta)-7-{9-[(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1,3,5(10)-triene-3,17-diol
structure_chemicalname_iupac(molecule62,const981ed5b87d643e835a40a6eec8f1470de7c6b2d09385154854ebb58b).
% constaf26e2b52e1db2339620fd4f802ea7b5130e16481019f440f38ae4a4 --> OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1
structure_smiles(molecule62,constaf26e2b52e1db2339620fd4f802ea7b5130e16481019f440f38ae4a4).
% constaf26e2b52e1db2339620fd4f802ea7b5130e16481019f440f38ae4a4 --> OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1
structure_parent_smiles(molecule62,constaf26e2b52e1db2339620fd4f802ea7b5130e16481019f440f38ae4a4).
% constf0ee630c9e324d0df1555799ed8c38decf922d477671cd6be85df21a --> InChI=1/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1
structure_inchi(molecule62,constf0ee630c9e324d0df1555799ed8c38decf922d477671cd6be85df21a).
% constf995a7cdb8e4666a10d023833ca601bacc0e17e0d55a2b4783df6c51 --> VWUXBMIQPBEWFH-WCCTWKNTBI
structure_inchikey(molecule62,constf995a7cdb8e4666a10d023833ca601bacc0e17e0d55a2b4783df6c51).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule62,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule62,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule62,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule62,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule62,37.15).
log_er_rba(molecule62,1.57).
mean_er_rba_chemclass(molecule62,1.24).
f1_ring(molecule62,1).
f2_aromaticring(molecule62,1).
f3_phenolicring(molecule62,1).
f4_heteroatom(molecule62,0).
f5_phenol3nphenyl(molecule62,0).
f6_otherkeyfeatures(molecule62,1).
logp(molecule62,9.09).
% constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b --> structure modified v4b
note_nctrer(molecule62,constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b).
number_of_atoms(molecule63,26).
number_of_bonds(molecule63,29).
number_of_atom_lists(molecule63,0).
has_binding_with(atom_63_1,atom_63_2).
first_bound_atom(bond1285,atom_63_1).
second_bound_atom(bond1285,atom_63_2).
single_bond(bond1285).
non_stereo_bond(bond1285).
either_ring_or_chain_topology(bond1285).
unmarked(bond1285).
has_binding_with(atom_63_1,atom_63_10).
first_bound_atom(bond1286,atom_63_1).
second_bound_atom(bond1286,atom_63_10).
single_bond(bond1286).
non_stereo_bond(bond1286).
either_ring_or_chain_topology(bond1286).
unmarked(bond1286).
has_binding_with(atom_63_1,atom_63_18).
first_bound_atom(bond1287,atom_63_1).
second_bound_atom(bond1287,atom_63_18).
single_bond(bond1287).
non_stereo_bond(bond1287).
either_ring_or_chain_topology(bond1287).
unmarked(bond1287).
has_binding_with(atom_63_1,atom_63_20).
first_bound_atom(bond1288,atom_63_1).
second_bound_atom(bond1288,atom_63_20).
single_bond(bond1288).
single_bond_up_stereochemistry(bond1288).
either_ring_or_chain_topology(bond1288).
unmarked(bond1288).
has_binding_with(atom_63_2,atom_63_3).
first_bound_atom(bond1289,atom_63_2).
second_bound_atom(bond1289,atom_63_3).
single_bond(bond1289).
non_stereo_bond(bond1289).
either_ring_or_chain_topology(bond1289).
unmarked(bond1289).
has_binding_with(atom_63_2,atom_63_16).
first_bound_atom(bond1290,atom_63_2).
second_bound_atom(bond1290,atom_63_16).
single_bond(bond1290).
non_stereo_bond(bond1290).
either_ring_or_chain_topology(bond1290).
unmarked(bond1290).
has_binding_with(atom_63_2,atom_63_23).
first_bound_atom(bond1291,atom_63_2).
second_bound_atom(bond1291,atom_63_23).
single_bond(bond1291).
single_bond_down_stereochemistry(bond1291).
either_ring_or_chain_topology(bond1291).
unmarked(bond1291).
has_binding_with(atom_63_3,atom_63_4).
first_bound_atom(bond1292,atom_63_3).
second_bound_atom(bond1292,atom_63_4).
single_bond(bond1292).
non_stereo_bond(bond1292).
either_ring_or_chain_topology(bond1292).
unmarked(bond1292).
has_binding_with(atom_63_3,atom_63_8).
first_bound_atom(bond1293,atom_63_3).
second_bound_atom(bond1293,atom_63_8).
single_bond(bond1293).
non_stereo_bond(bond1293).
either_ring_or_chain_topology(bond1293).
unmarked(bond1293).
has_binding_with(atom_63_3,atom_63_21).
first_bound_atom(bond1294,atom_63_3).
second_bound_atom(bond1294,atom_63_21).
single_bond(bond1294).
single_bond_up_stereochemistry(bond1294).
either_ring_or_chain_topology(bond1294).
unmarked(bond1294).
has_binding_with(atom_63_4,atom_63_5).
first_bound_atom(bond1295,atom_63_4).
second_bound_atom(bond1295,atom_63_5).
single_bond(bond1295).
non_stereo_bond(bond1295).
either_ring_or_chain_topology(bond1295).
unmarked(bond1295).
has_binding_with(atom_63_5,atom_63_6).
first_bound_atom(bond1296,atom_63_5).
second_bound_atom(bond1296,atom_63_6).
single_bond(bond1296).
non_stereo_bond(bond1296).
either_ring_or_chain_topology(bond1296).
unmarked(bond1296).
has_binding_with(atom_63_6,atom_63_7).
first_bound_atom(bond1297,atom_63_6).
second_bound_atom(bond1297,atom_63_7).
single_bond(bond1297).
non_stereo_bond(bond1297).
either_ring_or_chain_topology(bond1297).
unmarked(bond1297).
has_binding_with(atom_63_6,atom_63_15).
first_bound_atom(bond1298,atom_63_6).
second_bound_atom(bond1298,atom_63_15).
double_bond(bond1298).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1298).
either_ring_or_chain_topology(bond1298).
unmarked(bond1298).
has_binding_with(atom_63_7,atom_63_8).
first_bound_atom(bond1299,atom_63_7).
second_bound_atom(bond1299,atom_63_8).
single_bond(bond1299).
non_stereo_bond(bond1299).
either_ring_or_chain_topology(bond1299).
unmarked(bond1299).
has_binding_with(atom_63_7,atom_63_11).
first_bound_atom(bond1300,atom_63_7).
second_bound_atom(bond1300,atom_63_11).
single_bond(bond1300).
non_stereo_bond(bond1300).
either_ring_or_chain_topology(bond1300).
unmarked(bond1300).
has_binding_with(atom_63_7,atom_63_24).
first_bound_atom(bond1301,atom_63_7).
second_bound_atom(bond1301,atom_63_24).
single_bond(bond1301).
single_bond_up_stereochemistry(bond1301).
either_ring_or_chain_topology(bond1301).
unmarked(bond1301).
has_binding_with(atom_63_8,atom_63_9).
first_bound_atom(bond1302,atom_63_8).
second_bound_atom(bond1302,atom_63_9).
single_bond(bond1302).
non_stereo_bond(bond1302).
either_ring_or_chain_topology(bond1302).
unmarked(bond1302).
has_binding_with(atom_63_8,atom_63_22).
first_bound_atom(bond1303,atom_63_8).
second_bound_atom(bond1303,atom_63_22).
single_bond(bond1303).
single_bond_down_stereochemistry(bond1303).
either_ring_or_chain_topology(bond1303).
unmarked(bond1303).
has_binding_with(atom_63_9,atom_63_10).
first_bound_atom(bond1304,atom_63_9).
second_bound_atom(bond1304,atom_63_10).
single_bond(bond1304).
non_stereo_bond(bond1304).
either_ring_or_chain_topology(bond1304).
unmarked(bond1304).
has_binding_with(atom_63_11,atom_63_12).
first_bound_atom(bond1305,atom_63_11).
second_bound_atom(bond1305,atom_63_12).
single_bond(bond1305).
non_stereo_bond(bond1305).
either_ring_or_chain_topology(bond1305).
unmarked(bond1305).
has_binding_with(atom_63_12,atom_63_13).
first_bound_atom(bond1306,atom_63_12).
second_bound_atom(bond1306,atom_63_13).
single_bond(bond1306).
non_stereo_bond(bond1306).
either_ring_or_chain_topology(bond1306).
unmarked(bond1306).
has_binding_with(atom_63_13,atom_63_14).
first_bound_atom(bond1307,atom_63_13).
second_bound_atom(bond1307,atom_63_14).
double_bond(bond1307).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1307).
either_ring_or_chain_topology(bond1307).
unmarked(bond1307).
has_binding_with(atom_63_13,atom_63_15).
first_bound_atom(bond1308,atom_63_13).
second_bound_atom(bond1308,atom_63_15).
single_bond(bond1308).
non_stereo_bond(bond1308).
either_ring_or_chain_topology(bond1308).
unmarked(bond1308).
has_binding_with(atom_63_16,atom_63_17).
first_bound_atom(bond1309,atom_63_16).
second_bound_atom(bond1309,atom_63_17).
single_bond(bond1309).
non_stereo_bond(bond1309).
either_ring_or_chain_topology(bond1309).
unmarked(bond1309).
has_binding_with(atom_63_17,atom_63_18).
first_bound_atom(bond1310,atom_63_17).
second_bound_atom(bond1310,atom_63_18).
single_bond(bond1310).
non_stereo_bond(bond1310).
either_ring_or_chain_topology(bond1310).
unmarked(bond1310).
has_binding_with(atom_63_18,atom_63_19).
first_bound_atom(bond1311,atom_63_18).
second_bound_atom(bond1311,atom_63_19).
single_bond(bond1311).
single_bond_up_stereochemistry(bond1311).
either_ring_or_chain_topology(bond1311).
unmarked(bond1311).
has_binding_with(atom_63_19,atom_63_25).
first_bound_atom(bond1312,atom_63_19).
second_bound_atom(bond1312,atom_63_25).
double_bond(bond1312).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1312).
either_ring_or_chain_topology(bond1312).
unmarked(bond1312).
has_binding_with(atom_63_19,atom_63_26).
first_bound_atom(bond1313,atom_63_19).
second_bound_atom(bond1313,atom_63_26).
single_bond(bond1313).
non_stereo_bond(bond1313).
either_ring_or_chain_topology(bond1313).
unmarked(bond1313).
is_atom(atom_63_1).
atom_number(molecule63,atom_63_1,1).
atom_coordinate_x(atom_63_1,6.9098).
atom_coordinate_y(atom_63_1,-2.7021).
atom_coordinate_z(atom_63_1,0.0000).
atom_symbol(atom_63_1,c).
mass_difference(atom_63_1,0).
charge(atom_63_1,0).
atom_atom_mapping_number(atom_63_1,0).
is_atom(atom_63_2).
atom_number(molecule63,atom_63_2,2).
atom_coordinate_x(atom_63_2,6.9098).
atom_coordinate_y(atom_63_2,-4.0282).
atom_coordinate_z(atom_63_2,0.0000).
atom_symbol(atom_63_2,c).
mass_difference(atom_63_2,0).
charge(atom_63_2,0).
atom_atom_mapping_number(atom_63_2,0).
is_atom(atom_63_3).
atom_number(molecule63,atom_63_3,3).
atom_coordinate_x(atom_63_3,5.7631).
atom_coordinate_y(atom_63_3,-4.6963).
atom_coordinate_z(atom_63_3,0.0000).
atom_symbol(atom_63_3,c).
mass_difference(atom_63_3,0).
charge(atom_63_3,0).
atom_atom_mapping_number(atom_63_3,0).
is_atom(atom_63_4).
atom_number(molecule63,atom_63_4,4).
atom_coordinate_x(atom_63_4,5.7631).
atom_coordinate_y(atom_63_4,-6.0224).
atom_coordinate_z(atom_63_4,0.0000).
atom_symbol(atom_63_4,c).
mass_difference(atom_63_4,0).
charge(atom_63_4,0).
atom_atom_mapping_number(atom_63_4,0).
is_atom(atom_63_5).
atom_number(molecule63,atom_63_5,5).
atom_coordinate_x(atom_63_5,4.6065).
atom_coordinate_y(atom_63_5,-6.6904).
atom_coordinate_z(atom_63_5,0.0000).
atom_symbol(atom_63_5,c).
mass_difference(atom_63_5,0).
charge(atom_63_5,0).
atom_atom_mapping_number(atom_63_5,0).
is_atom(atom_63_6).
atom_number(molecule63,atom_63_6,6).
atom_coordinate_x(atom_63_6,3.4599).
atom_coordinate_y(atom_63_6,-6.0224).
atom_coordinate_z(atom_63_6,0.0000).
atom_symbol(atom_63_6,c).
mass_difference(atom_63_6,0).
charge(atom_63_6,0).
atom_atom_mapping_number(atom_63_6,0).
is_atom(atom_63_7).
atom_number(molecule63,atom_63_7,7).
atom_coordinate_x(atom_63_7,3.4599).
atom_coordinate_y(atom_63_7,-4.6963).
atom_coordinate_z(atom_63_7,0.0000).
atom_symbol(atom_63_7,c).
mass_difference(atom_63_7,0).
charge(atom_63_7,0).
atom_atom_mapping_number(atom_63_7,0).
is_atom(atom_63_8).
atom_number(molecule63,atom_63_8,8).
atom_coordinate_x(atom_63_8,4.6065).
atom_coordinate_y(atom_63_8,-4.0282).
atom_coordinate_z(atom_63_8,0.0000).
atom_symbol(atom_63_8,c).
mass_difference(atom_63_8,0).
charge(atom_63_8,0).
atom_atom_mapping_number(atom_63_8,0).
is_atom(atom_63_9).
atom_number(molecule63,atom_63_9,9).
atom_coordinate_x(atom_63_9,4.6065).
atom_coordinate_y(atom_63_9,-2.7021).
atom_coordinate_z(atom_63_9,0.0000).
atom_symbol(atom_63_9,c).
mass_difference(atom_63_9,0).
charge(atom_63_9,0).
atom_atom_mapping_number(atom_63_9,0).
is_atom(atom_63_10).
atom_number(molecule63,atom_63_10,10).
atom_coordinate_x(atom_63_10,5.7631).
atom_coordinate_y(atom_63_10,-2.0340).
atom_coordinate_z(atom_63_10,0.0000).
atom_symbol(atom_63_10,c).
mass_difference(atom_63_10,0).
charge(atom_63_10,0).
atom_atom_mapping_number(atom_63_10,0).
is_atom(atom_63_11).
atom_number(molecule63,atom_63_11,11).
atom_coordinate_x(atom_63_11,2.3033).
atom_coordinate_y(atom_63_11,-4.0282).
atom_coordinate_z(atom_63_11,0.0000).
atom_symbol(atom_63_11,c).
mass_difference(atom_63_11,0).
charge(atom_63_11,0).
atom_atom_mapping_number(atom_63_11,0).
is_atom(atom_63_12).
atom_number(molecule63,atom_63_12,12).
atom_coordinate_x(atom_63_12,1.1566).
atom_coordinate_y(atom_63_12,-4.6963).
atom_coordinate_z(atom_63_12,0.0000).
atom_symbol(atom_63_12,c).
mass_difference(atom_63_12,0).
charge(atom_63_12,0).
atom_atom_mapping_number(atom_63_12,0).
is_atom(atom_63_13).
atom_number(molecule63,atom_63_13,13).
atom_coordinate_x(atom_63_13,1.1566).
atom_coordinate_y(atom_63_13,-6.0224).
atom_coordinate_z(atom_63_13,0.0000).
atom_symbol(atom_63_13,c).
mass_difference(atom_63_13,0).
charge(atom_63_13,0).
atom_atom_mapping_number(atom_63_13,0).
is_atom(atom_63_14).
atom_number(molecule63,atom_63_14,14).
atom_coordinate_x(atom_63_14,0.0000).
atom_coordinate_y(atom_63_14,-6.6904).
atom_coordinate_z(atom_63_14,0.0000).
atom_symbol(atom_63_14,o).
mass_difference(atom_63_14,0).
charge(atom_63_14,0).
atom_atom_mapping_number(atom_63_14,0).
is_atom(atom_63_15).
atom_number(molecule63,atom_63_15,15).
atom_coordinate_x(atom_63_15,2.3033).
atom_coordinate_y(atom_63_15,-6.6904).
atom_coordinate_z(atom_63_15,0.0000).
atom_symbol(atom_63_15,c).
mass_difference(atom_63_15,0).
charge(atom_63_15,0).
atom_atom_mapping_number(atom_63_15,0).
is_atom(atom_63_16).
atom_number(molecule63,atom_63_16,16).
atom_coordinate_x(atom_63_16,8.1761).
atom_coordinate_y(atom_63_16,-4.4370).
atom_coordinate_z(atom_63_16,0.0000).
atom_symbol(atom_63_16,c).
mass_difference(atom_63_16,0).
charge(atom_63_16,0).
atom_atom_mapping_number(atom_63_16,0).
is_atom(atom_63_17).
atom_number(molecule63,atom_63_17,17).
atom_coordinate_x(atom_63_17,8.9638).
atom_coordinate_y(atom_63_17,-3.3602).
atom_coordinate_z(atom_63_17,0.0000).
atom_symbol(atom_63_17,c).
mass_difference(atom_63_17,0).
charge(atom_63_17,0).
atom_atom_mapping_number(atom_63_17,0).
is_atom(atom_63_18).
atom_number(molecule63,atom_63_18,18).
atom_coordinate_x(atom_63_18,8.1761).
atom_coordinate_y(atom_63_18,-2.2933).
atom_coordinate_z(atom_63_18,0.0000).
atom_symbol(atom_63_18,c).
mass_difference(atom_63_18,0).
charge(atom_63_18,0).
atom_atom_mapping_number(atom_63_18,0).
is_atom(atom_63_19).
atom_number(molecule63,atom_63_19,19).
atom_coordinate_x(atom_63_19,8.5849).
atom_coordinate_y(atom_63_19,-1.0270).
atom_coordinate_z(atom_63_19,0.0000).
atom_symbol(atom_63_19,c).
mass_difference(atom_63_19,0).
charge(atom_63_19,0).
atom_atom_mapping_number(atom_63_19,0).
is_atom(atom_63_20).
atom_number(molecule63,atom_63_20,20).
atom_coordinate_x(atom_63_20,6.9197).
atom_coordinate_y(atom_63_20,-1.3062).
atom_coordinate_z(atom_63_20,0.0000).
atom_symbol(atom_63_20,c).
mass_difference(atom_63_20,0).
charge(atom_63_20,0).
atom_atom_mapping_number(atom_63_20,0).
is_atom(atom_63_21).
atom_number(molecule63,atom_63_21,21).
atom_coordinate_x(atom_63_21,5.7631).
atom_coordinate_y(atom_63_21,-3.4998).
atom_coordinate_z(atom_63_21,0.0000).
atom_symbol(atom_63_21,h).
mass_difference(atom_63_21,0).
charge(atom_63_21,0).
atom_atom_mapping_number(atom_63_21,0).
is_atom(atom_63_22).
atom_number(molecule63,atom_63_22,22).
atom_coordinate_x(atom_63_22,4.6065).
atom_coordinate_y(atom_63_22,-5.4042).
atom_coordinate_z(atom_63_22,0.0000).
atom_symbol(atom_63_22,h).
mass_difference(atom_63_22,0).
charge(atom_63_22,0).
atom_atom_mapping_number(atom_63_22,0).
is_atom(atom_63_23).
atom_number(molecule63,atom_63_23,23).
atom_coordinate_x(atom_63_23,6.9796).
atom_coordinate_y(atom_63_23,-5.4042).
atom_coordinate_z(atom_63_23,0.0000).
atom_symbol(atom_63_23,h).
mass_difference(atom_63_23,0).
charge(atom_63_23,0).
atom_atom_mapping_number(atom_63_23,0).
is_atom(atom_63_24).
atom_number(molecule63,atom_63_24,24).
atom_coordinate_x(atom_63_24,3.4599).
atom_coordinate_y(atom_63_24,-3.2305).
atom_coordinate_z(atom_63_24,0.0000).
atom_symbol(atom_63_24,c).
mass_difference(atom_63_24,0).
charge(atom_63_24,0).
atom_atom_mapping_number(atom_63_24,0).
is_atom(atom_63_25).
atom_number(molecule63,atom_63_25,25).
atom_coordinate_x(atom_63_25,8.1561).
atom_coordinate_y(atom_63_25,0.0000).
atom_coordinate_z(atom_63_25,0.0000).
atom_symbol(atom_63_25,o).
mass_difference(atom_63_25,0).
charge(atom_63_25,0).
atom_atom_mapping_number(atom_63_25,0).
is_atom(atom_63_26).
atom_number(molecule63,atom_63_26,26).
atom_coordinate_x(atom_63_26,9.9708).
atom_coordinate_y(atom_63_26,-1.0270).
atom_coordinate_z(atom_63_26,0.0000).
atom_symbol(atom_63_26,c).
mass_difference(atom_63_26,0).
charge(atom_63_26,0).
atom_atom_mapping_number(atom_63_26,0).
dsstox_rid(molecule63,22370).
dsstox_cid(molecule63,2370).
dsstox_generic_sid(molecule63,22370).
% const553a2e71435b2f44f52cbbfc53115839e12294ccec695b763dd7f99d --> 63_NCTRER_v4b
dsstox_fileid(molecule63,const553a2e71435b2f44f52cbbfc53115839e12294ccec695b763dd7f99d).
structure_formula(molecule63,c21h30o2).
structure_molecularweight(molecule63,314.4617).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule63,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule63,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule63,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule63,progesterone).
% const61542206aba459177469c308961b4ef291b86e975b9ebbbf6308618c --> 57-83-0
testsubstance_casrn(molecule63,const61542206aba459177469c308961b4ef291b86e975b9ebbbf6308618c).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule63,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule63,stereochem).
% const42cc2a62f9f164eb47dc6fd1f18295ea97ad028c2605e2d73ab70723 --> pregn-4-ene-3,20-dione
structure_chemicalname_iupac(molecule63,const42cc2a62f9f164eb47dc6fd1f18295ea97ad028c2605e2d73ab70723).
% const64406ebdc62d8e6301dd4054252f5b26641ac4907310652cf26ee1e5 --> [C@]12([C@]([C@@]3(CCC4[C@@]([C@@](CC1)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)C)[H])C
structure_smiles(molecule63,const64406ebdc62d8e6301dd4054252f5b26641ac4907310652cf26ee1e5).
% const64406ebdc62d8e6301dd4054252f5b26641ac4907310652cf26ee1e5 --> [C@]12([C@]([C@@]3(CCC4[C@@]([C@@](CC1)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)C)[H])C
structure_parent_smiles(molecule63,const64406ebdc62d8e6301dd4054252f5b26641ac4907310652cf26ee1e5).
% constdad8ca0748f28ca0d04321c3e7414d3629fbdd01c1c9daae91ac04aa --> InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
structure_inchi(molecule63,constdad8ca0748f28ca0d04321c3e7414d3629fbdd01c1c9daae91ac04aa).
% const85a1b84453b8648ef586291e0a332c7df6cb8a93c41821a968d492c2 --> RJKFOVLPORLFTN-LEKSSAKUBC
structure_inchikey(molecule63,const85a1b84453b8648ef586291e0a332c7df6cb8a93c41821a968d492c2).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule63,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule63,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule63,rat).
% constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430 --> Steroids Without aromatic A ring
chemclass_erb(molecule63,constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430).
er_rba(molecule63,0).
log_er_rba(molecule63,-10000).
mean_er_rba_chemclass(molecule63,1.24).
f1_ring(molecule63,1).
f2_aromaticring(molecule63,0).
f3_phenolicring(molecule63,0).
f4_heteroatom(molecule63,1).
f5_phenol3nphenyl(molecule63,0).
f6_otherkeyfeatures(molecule63,1).
logp(molecule63,3.67).
number_of_atoms(molecule64,24).
number_of_bonds(molecule64,27).
number_of_atom_lists(molecule64,0).
has_binding_with(atom_64_1,atom_64_2).
first_bound_atom(bond1314,atom_64_1).
second_bound_atom(bond1314,atom_64_2).
single_bond(bond1314).
non_stereo_bond(bond1314).
either_ring_or_chain_topology(bond1314).
unmarked(bond1314).
has_binding_with(atom_64_1,atom_64_10).
first_bound_atom(bond1315,atom_64_1).
second_bound_atom(bond1315,atom_64_10).
single_bond(bond1315).
non_stereo_bond(bond1315).
either_ring_or_chain_topology(bond1315).
unmarked(bond1315).
has_binding_with(atom_64_1,atom_64_18).
first_bound_atom(bond1316,atom_64_1).
second_bound_atom(bond1316,atom_64_18).
single_bond(bond1316).
non_stereo_bond(bond1316).
either_ring_or_chain_topology(bond1316).
unmarked(bond1316).
has_binding_with(atom_64_1,atom_64_20).
first_bound_atom(bond1317,atom_64_1).
second_bound_atom(bond1317,atom_64_20).
single_bond(bond1317).
single_bond_up_stereochemistry(bond1317).
either_ring_or_chain_topology(bond1317).
unmarked(bond1317).
has_binding_with(atom_64_2,atom_64_3).
first_bound_atom(bond1318,atom_64_2).
second_bound_atom(bond1318,atom_64_3).
single_bond(bond1318).
non_stereo_bond(bond1318).
either_ring_or_chain_topology(bond1318).
unmarked(bond1318).
has_binding_with(atom_64_2,atom_64_16).
first_bound_atom(bond1319,atom_64_2).
second_bound_atom(bond1319,atom_64_16).
single_bond(bond1319).
non_stereo_bond(bond1319).
either_ring_or_chain_topology(bond1319).
unmarked(bond1319).
has_binding_with(atom_64_2,atom_64_23).
first_bound_atom(bond1320,atom_64_2).
second_bound_atom(bond1320,atom_64_23).
single_bond(bond1320).
single_bond_down_stereochemistry(bond1320).
either_ring_or_chain_topology(bond1320).
unmarked(bond1320).
has_binding_with(atom_64_3,atom_64_4).
first_bound_atom(bond1321,atom_64_3).
second_bound_atom(bond1321,atom_64_4).
single_bond(bond1321).
non_stereo_bond(bond1321).
either_ring_or_chain_topology(bond1321).
unmarked(bond1321).
has_binding_with(atom_64_3,atom_64_8).
first_bound_atom(bond1322,atom_64_3).
second_bound_atom(bond1322,atom_64_8).
single_bond(bond1322).
non_stereo_bond(bond1322).
either_ring_or_chain_topology(bond1322).
unmarked(bond1322).
has_binding_with(atom_64_3,atom_64_21).
first_bound_atom(bond1323,atom_64_3).
second_bound_atom(bond1323,atom_64_21).
single_bond(bond1323).
single_bond_up_stereochemistry(bond1323).
either_ring_or_chain_topology(bond1323).
unmarked(bond1323).
has_binding_with(atom_64_4,atom_64_5).
first_bound_atom(bond1324,atom_64_4).
second_bound_atom(bond1324,atom_64_5).
single_bond(bond1324).
non_stereo_bond(bond1324).
either_ring_or_chain_topology(bond1324).
unmarked(bond1324).
has_binding_with(atom_64_5,atom_64_6).
first_bound_atom(bond1325,atom_64_5).
second_bound_atom(bond1325,atom_64_6).
single_bond(bond1325).
non_stereo_bond(bond1325).
either_ring_or_chain_topology(bond1325).
unmarked(bond1325).
has_binding_with(atom_64_6,atom_64_7).
first_bound_atom(bond1326,atom_64_6).
second_bound_atom(bond1326,atom_64_7).
single_bond(bond1326).
non_stereo_bond(bond1326).
either_ring_or_chain_topology(bond1326).
unmarked(bond1326).
has_binding_with(atom_64_6,atom_64_15).
first_bound_atom(bond1327,atom_64_6).
second_bound_atom(bond1327,atom_64_15).
double_bond(bond1327).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1327).
either_ring_or_chain_topology(bond1327).
unmarked(bond1327).
has_binding_with(atom_64_7,atom_64_8).
first_bound_atom(bond1328,atom_64_7).
second_bound_atom(bond1328,atom_64_8).
single_bond(bond1328).
non_stereo_bond(bond1328).
either_ring_or_chain_topology(bond1328).
unmarked(bond1328).
has_binding_with(atom_64_7,atom_64_11).
first_bound_atom(bond1329,atom_64_7).
second_bound_atom(bond1329,atom_64_11).
single_bond(bond1329).
non_stereo_bond(bond1329).
either_ring_or_chain_topology(bond1329).
unmarked(bond1329).
has_binding_with(atom_64_7,atom_64_24).
first_bound_atom(bond1330,atom_64_7).
second_bound_atom(bond1330,atom_64_24).
single_bond(bond1330).
single_bond_up_stereochemistry(bond1330).
either_ring_or_chain_topology(bond1330).
unmarked(bond1330).
has_binding_with(atom_64_8,atom_64_9).
first_bound_atom(bond1331,atom_64_8).
second_bound_atom(bond1331,atom_64_9).
single_bond(bond1331).
non_stereo_bond(bond1331).
either_ring_or_chain_topology(bond1331).
unmarked(bond1331).
has_binding_with(atom_64_8,atom_64_22).
first_bound_atom(bond1332,atom_64_8).
second_bound_atom(bond1332,atom_64_22).
single_bond(bond1332).
single_bond_down_stereochemistry(bond1332).
either_ring_or_chain_topology(bond1332).
unmarked(bond1332).
has_binding_with(atom_64_9,atom_64_10).
first_bound_atom(bond1333,atom_64_9).
second_bound_atom(bond1333,atom_64_10).
single_bond(bond1333).
non_stereo_bond(bond1333).
either_ring_or_chain_topology(bond1333).
unmarked(bond1333).
has_binding_with(atom_64_11,atom_64_12).
first_bound_atom(bond1334,atom_64_11).
second_bound_atom(bond1334,atom_64_12).
single_bond(bond1334).
non_stereo_bond(bond1334).
either_ring_or_chain_topology(bond1334).
unmarked(bond1334).
has_binding_with(atom_64_12,atom_64_13).
first_bound_atom(bond1335,atom_64_12).
second_bound_atom(bond1335,atom_64_13).
single_bond(bond1335).
non_stereo_bond(bond1335).
either_ring_or_chain_topology(bond1335).
unmarked(bond1335).
has_binding_with(atom_64_13,atom_64_14).
first_bound_atom(bond1336,atom_64_13).
second_bound_atom(bond1336,atom_64_14).
double_bond(bond1336).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1336).
either_ring_or_chain_topology(bond1336).
unmarked(bond1336).
has_binding_with(atom_64_13,atom_64_15).
first_bound_atom(bond1337,atom_64_13).
second_bound_atom(bond1337,atom_64_15).
single_bond(bond1337).
non_stereo_bond(bond1337).
either_ring_or_chain_topology(bond1337).
unmarked(bond1337).
has_binding_with(atom_64_16,atom_64_17).
first_bound_atom(bond1338,atom_64_16).
second_bound_atom(bond1338,atom_64_17).
single_bond(bond1338).
non_stereo_bond(bond1338).
either_ring_or_chain_topology(bond1338).
unmarked(bond1338).
has_binding_with(atom_64_17,atom_64_18).
first_bound_atom(bond1339,atom_64_17).
second_bound_atom(bond1339,atom_64_18).
single_bond(bond1339).
non_stereo_bond(bond1339).
either_ring_or_chain_topology(bond1339).
unmarked(bond1339).
has_binding_with(atom_64_18,atom_64_19).
first_bound_atom(bond1340,atom_64_18).
second_bound_atom(bond1340,atom_64_19).
single_bond(bond1340).
single_bond_up_stereochemistry(bond1340).
either_ring_or_chain_topology(bond1340).
unmarked(bond1340).
is_atom(atom_64_1).
atom_number(molecule64,atom_64_1,1).
atom_coordinate_x(atom_64_1,6.8865).
atom_coordinate_y(atom_64_1,-1.6770).
atom_coordinate_z(atom_64_1,0.0000).
atom_symbol(atom_64_1,c).
mass_difference(atom_64_1,0).
charge(atom_64_1,0).
atom_atom_mapping_number(atom_64_1,0).
is_atom(atom_64_2).
atom_number(molecule64,atom_64_2,2).
atom_coordinate_x(atom_64_2,6.8865).
atom_coordinate_y(atom_64_2,-2.9972).
atom_coordinate_z(atom_64_2,0.0000).
atom_symbol(atom_64_2,c).
mass_difference(atom_64_2,0).
charge(atom_64_2,0).
atom_atom_mapping_number(atom_64_2,0).
is_atom(atom_64_3).
atom_number(molecule64,atom_64_3,3).
atom_coordinate_x(atom_64_3,5.7358).
atom_coordinate_y(atom_64_3,-3.6573).
atom_coordinate_z(atom_64_3,0.0000).
atom_symbol(atom_64_3,c).
mass_difference(atom_64_3,0).
charge(atom_64_3,0).
atom_atom_mapping_number(atom_64_3,0).
is_atom(atom_64_4).
atom_number(molecule64,atom_64_4,4).
atom_coordinate_x(atom_64_4,5.7358).
atom_coordinate_y(atom_64_4,-4.9865).
atom_coordinate_z(atom_64_4,0.0000).
atom_symbol(atom_64_4,c).
mass_difference(atom_64_4,0).
charge(atom_64_4,0).
atom_atom_mapping_number(atom_64_4,0).
is_atom(atom_64_5).
atom_number(molecule64,atom_64_5,5).
atom_coordinate_x(atom_64_5,4.5850).
atom_coordinate_y(atom_64_5,-5.6466).
atom_coordinate_z(atom_64_5,0.0000).
atom_symbol(atom_64_5,c).
mass_difference(atom_64_5,0).
charge(atom_64_5,0).
atom_atom_mapping_number(atom_64_5,0).
is_atom(atom_64_6).
atom_number(molecule64,atom_64_6,6).
atom_coordinate_x(atom_64_6,3.4432).
atom_coordinate_y(atom_64_6,-4.9865).
atom_coordinate_z(atom_64_6,0.0000).
atom_symbol(atom_64_6,c).
mass_difference(atom_64_6,0).
charge(atom_64_6,0).
atom_atom_mapping_number(atom_64_6,0).
is_atom(atom_64_7).
atom_number(molecule64,atom_64_7,7).
atom_coordinate_x(atom_64_7,3.4432).
atom_coordinate_y(atom_64_7,-3.6573).
atom_coordinate_z(atom_64_7,0.0000).
atom_symbol(atom_64_7,c).
mass_difference(atom_64_7,0).
charge(atom_64_7,0).
atom_atom_mapping_number(atom_64_7,0).
is_atom(atom_64_8).
atom_number(molecule64,atom_64_8,8).
atom_coordinate_x(atom_64_8,4.5850).
atom_coordinate_y(atom_64_8,-2.9972).
atom_coordinate_z(atom_64_8,0.0000).
atom_symbol(atom_64_8,c).
mass_difference(atom_64_8,0).
charge(atom_64_8,0).
atom_atom_mapping_number(atom_64_8,0).
is_atom(atom_64_9).
atom_number(molecule64,atom_64_9,9).
atom_coordinate_x(atom_64_9,4.5850).
atom_coordinate_y(atom_64_9,-1.6770).
atom_coordinate_z(atom_64_9,0.0000).
atom_symbol(atom_64_9,c).
mass_difference(atom_64_9,0).
charge(atom_64_9,0).
atom_atom_mapping_number(atom_64_9,0).
is_atom(atom_64_10).
atom_number(molecule64,atom_64_10,10).
atom_coordinate_x(atom_64_10,5.7358).
atom_coordinate_y(atom_64_10,-1.0080).
atom_coordinate_z(atom_64_10,0.0000).
atom_symbol(atom_64_10,c).
mass_difference(atom_64_10,0).
charge(atom_64_10,0).
atom_atom_mapping_number(atom_64_10,0).
is_atom(atom_64_11).
atom_number(molecule64,atom_64_11,11).
atom_coordinate_x(atom_64_11,2.2925).
atom_coordinate_y(atom_64_11,-2.9972).
atom_coordinate_z(atom_64_11,0.0000).
atom_symbol(atom_64_11,c).
mass_difference(atom_64_11,0).
charge(atom_64_11,0).
atom_atom_mapping_number(atom_64_11,0).
is_atom(atom_64_12).
atom_number(molecule64,atom_64_12,12).
atom_coordinate_x(atom_64_12,1.1507).
atom_coordinate_y(atom_64_12,-3.6573).
atom_coordinate_z(atom_64_12,0.0000).
atom_symbol(atom_64_12,c).
mass_difference(atom_64_12,0).
charge(atom_64_12,0).
atom_atom_mapping_number(atom_64_12,0).
is_atom(atom_64_13).
atom_number(molecule64,atom_64_13,13).
atom_coordinate_x(atom_64_13,1.1507).
atom_coordinate_y(atom_64_13,-4.9865).
atom_coordinate_z(atom_64_13,0.0000).
atom_symbol(atom_64_13,c).
mass_difference(atom_64_13,0).
charge(atom_64_13,0).
atom_atom_mapping_number(atom_64_13,0).
is_atom(atom_64_14).
atom_number(molecule64,atom_64_14,14).
atom_coordinate_x(atom_64_14,0.0000).
atom_coordinate_y(atom_64_14,-5.6466).
atom_coordinate_z(atom_64_14,0.0000).
atom_symbol(atom_64_14,o).
mass_difference(atom_64_14,0).
charge(atom_64_14,0).
atom_atom_mapping_number(atom_64_14,0).
is_atom(atom_64_15).
atom_number(molecule64,atom_64_15,15).
atom_coordinate_x(atom_64_15,2.2925).
atom_coordinate_y(atom_64_15,-5.6466).
atom_coordinate_z(atom_64_15,0.0000).
atom_symbol(atom_64_15,c).
mass_difference(atom_64_15,0).
charge(atom_64_15,0).
atom_atom_mapping_number(atom_64_15,0).
is_atom(atom_64_16).
atom_number(molecule64,atom_64_16,16).
atom_coordinate_x(atom_64_16,8.1443).
atom_coordinate_y(atom_64_16,-3.4076).
atom_coordinate_z(atom_64_16,0.0000).
atom_symbol(atom_64_16,c).
mass_difference(atom_64_16,0).
charge(atom_64_16,0).
atom_atom_mapping_number(atom_64_16,0).
is_atom(atom_64_17).
atom_number(molecule64,atom_64_17,17).
atom_coordinate_x(atom_64_17,8.9203).
atom_coordinate_y(atom_64_17,-2.3371).
atom_coordinate_z(atom_64_17,0.0000).
atom_symbol(atom_64_17,c).
mass_difference(atom_64_17,0).
charge(atom_64_17,0).
atom_atom_mapping_number(atom_64_17,0).
is_atom(atom_64_18).
atom_number(molecule64,atom_64_18,18).
atom_coordinate_x(atom_64_18,8.1443).
atom_coordinate_y(atom_64_18,-1.2667).
atom_coordinate_z(atom_64_18,0.0000).
atom_symbol(atom_64_18,c).
mass_difference(atom_64_18,0).
charge(atom_64_18,0).
atom_atom_mapping_number(atom_64_18,0).
is_atom(atom_64_19).
atom_number(molecule64,atom_64_19,19).
atom_coordinate_x(atom_64_19,8.5546).
atom_coordinate_y(atom_64_19,0.0000).
atom_coordinate_z(atom_64_19,0.0000).
atom_symbol(atom_64_19,o).
mass_difference(atom_64_19,0).
charge(atom_64_19,0).
atom_atom_mapping_number(atom_64_19,0).
is_atom(atom_64_20).
atom_number(molecule64,atom_64_20,20).
atom_coordinate_x(atom_64_20,6.8865).
atom_coordinate_y(atom_64_20,-0.2855).
atom_coordinate_z(atom_64_20,0.0000).
atom_symbol(atom_64_20,c).
mass_difference(atom_64_20,0).
charge(atom_64_20,0).
atom_atom_mapping_number(atom_64_20,0).
is_atom(atom_64_21).
atom_number(molecule64,atom_64_21,21).
atom_coordinate_x(atom_64_21,5.7358).
atom_coordinate_y(atom_64_21,-2.4709).
atom_coordinate_z(atom_64_21,0.0000).
atom_symbol(atom_64_21,h).
mass_difference(atom_64_21,0).
charge(atom_64_21,0).
atom_atom_mapping_number(atom_64_21,0).
is_atom(atom_64_22).
atom_number(molecule64,atom_64_22,22).
atom_coordinate_x(atom_64_22,4.5850).
atom_coordinate_y(atom_64_22,-4.3620).
atom_coordinate_z(atom_64_22,0.0000).
atom_symbol(atom_64_22,h).
mass_difference(atom_64_22,0).
charge(atom_64_22,0).
atom_atom_mapping_number(atom_64_22,0).
is_atom(atom_64_23).
atom_number(molecule64,atom_64_23,23).
atom_coordinate_x(atom_64_23,6.9489).
atom_coordinate_y(atom_64_23,-4.3620).
atom_coordinate_z(atom_64_23,0.0000).
atom_symbol(atom_64_23,h).
mass_difference(atom_64_23,0).
charge(atom_64_23,0).
atom_atom_mapping_number(atom_64_23,0).
is_atom(atom_64_24).
atom_number(molecule64,atom_64_24,24).
atom_coordinate_x(atom_64_24,3.4432).
atom_coordinate_y(atom_64_24,-2.2033).
atom_coordinate_z(atom_64_24,0.0000).
atom_symbol(atom_64_24,c).
mass_difference(atom_64_24,0).
charge(atom_64_24,0).
atom_atom_mapping_number(atom_64_24,0).
dsstox_rid(molecule64,22371).
dsstox_cid(molecule64,2371).
dsstox_generic_sid(molecule64,22371).
% const2666049bbbfa72de44accacfbc298648af5aa1ec493bb5e5b566adb5 --> 64_NCTRER_v4b
dsstox_fileid(molecule64,const2666049bbbfa72de44accacfbc298648af5aa1ec493bb5e5b566adb5).
structure_formula(molecule64,c19h28o2).
structure_molecularweight(molecule64,288.4244).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule64,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule64,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule64,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constc93ecc6a73c3a81c08ae0c993fdfa9936e9fe8c724ece05853b51d05 --> beta testosterone
testsubstance_chemicalname(molecule64,constc93ecc6a73c3a81c08ae0c993fdfa9936e9fe8c724ece05853b51d05).
% constbacfdbe9006165a0281331e133a48d1413ca8421a9f0d78be0f8f815 --> 58-22-0
testsubstance_casrn(molecule64,constbacfdbe9006165a0281331e133a48d1413ca8421a9f0d78be0f8f815).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule64,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule64,stereochem).
% const9bb97a1b6b1415372951f1fdf4e85c78d502c659b7ba4fd06a96f626 --> (17beta)-17-hydroxyandrost-4-en-3-one
structure_chemicalname_iupac(molecule64,const9bb97a1b6b1415372951f1fdf4e85c78d502c659b7ba4fd06a96f626).
% const8cc8b02ed1df89d20da3d806dc7e8c4e88ecc032553d411fa0cb1cf7 --> [C@]12([C@]([C@@]3(CCC4[C@@]([C@@](CC1)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2O)[H])C
structure_smiles(molecule64,const8cc8b02ed1df89d20da3d806dc7e8c4e88ecc032553d411fa0cb1cf7).
% const8cc8b02ed1df89d20da3d806dc7e8c4e88ecc032553d411fa0cb1cf7 --> [C@]12([C@]([C@@]3(CCC4[C@@]([C@@](CC1)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2O)[H])C
structure_parent_smiles(molecule64,const8cc8b02ed1df89d20da3d806dc7e8c4e88ecc032553d411fa0cb1cf7).
% const578dce4516ab3a1b18837f7736281dd03f3c1553ecb4c965e60e5808 --> InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
structure_inchi(molecule64,const578dce4516ab3a1b18837f7736281dd03f3c1553ecb4c965e60e5808).
% constd8c1604b863b974642f10dded9817caf6b49f3ac1a10992888f3f578 --> MUMGGOZAMZWBJJ-DYKIIFRCBC
structure_inchikey(molecule64,constd8c1604b863b974642f10dded9817caf6b49f3ac1a10992888f3f578).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule64,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule64,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule64,rat).
% constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430 --> Steroids Without aromatic A ring
chemclass_erb(molecule64,constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430).
er_rba(molecule64,0).
log_er_rba(molecule64,-10000).
mean_er_rba_chemclass(molecule64,1.24).
f1_ring(molecule64,1).
f2_aromaticring(molecule64,0).
f3_phenolicring(molecule64,0).
f4_heteroatom(molecule64,1).
f5_phenol3nphenyl(molecule64,0).
f6_otherkeyfeatures(molecule64,1).
logp(molecule64,3.27).
% conste8d1909e9196cb087e7d5390c82d4c8e235760f4b4da5e633eb2e444 --> same 2D structure alpha form [481-30-1]
note_nctrer(molecule64,conste8d1909e9196cb087e7d5390c82d4c8e235760f4b4da5e633eb2e444).
number_of_atoms(molecule65,24).
number_of_bonds(molecule65,27).
number_of_atom_lists(molecule65,0).
has_binding_with(atom_65_1,atom_65_2).
first_bound_atom(bond1341,atom_65_1).
second_bound_atom(bond1341,atom_65_2).
single_bond(bond1341).
non_stereo_bond(bond1341).
either_ring_or_chain_topology(bond1341).
unmarked(bond1341).
has_binding_with(atom_65_1,atom_65_10).
first_bound_atom(bond1342,atom_65_1).
second_bound_atom(bond1342,atom_65_10).
single_bond(bond1342).
non_stereo_bond(bond1342).
either_ring_or_chain_topology(bond1342).
unmarked(bond1342).
has_binding_with(atom_65_1,atom_65_18).
first_bound_atom(bond1343,atom_65_1).
second_bound_atom(bond1343,atom_65_18).
single_bond(bond1343).
non_stereo_bond(bond1343).
either_ring_or_chain_topology(bond1343).
unmarked(bond1343).
has_binding_with(atom_65_1,atom_65_20).
first_bound_atom(bond1344,atom_65_1).
second_bound_atom(bond1344,atom_65_20).
single_bond(bond1344).
single_bond_up_stereochemistry(bond1344).
either_ring_or_chain_topology(bond1344).
unmarked(bond1344).
has_binding_with(atom_65_2,atom_65_3).
first_bound_atom(bond1345,atom_65_2).
second_bound_atom(bond1345,atom_65_3).
single_bond(bond1345).
non_stereo_bond(bond1345).
either_ring_or_chain_topology(bond1345).
unmarked(bond1345).
has_binding_with(atom_65_2,atom_65_16).
first_bound_atom(bond1346,atom_65_2).
second_bound_atom(bond1346,atom_65_16).
single_bond(bond1346).
non_stereo_bond(bond1346).
either_ring_or_chain_topology(bond1346).
unmarked(bond1346).
has_binding_with(atom_65_2,atom_65_23).
first_bound_atom(bond1347,atom_65_2).
second_bound_atom(bond1347,atom_65_23).
single_bond(bond1347).
single_bond_down_stereochemistry(bond1347).
either_ring_or_chain_topology(bond1347).
unmarked(bond1347).
has_binding_with(atom_65_3,atom_65_4).
first_bound_atom(bond1348,atom_65_3).
second_bound_atom(bond1348,atom_65_4).
single_bond(bond1348).
non_stereo_bond(bond1348).
either_ring_or_chain_topology(bond1348).
unmarked(bond1348).
has_binding_with(atom_65_3,atom_65_8).
first_bound_atom(bond1349,atom_65_3).
second_bound_atom(bond1349,atom_65_8).
single_bond(bond1349).
non_stereo_bond(bond1349).
either_ring_or_chain_topology(bond1349).
unmarked(bond1349).
has_binding_with(atom_65_3,atom_65_21).
first_bound_atom(bond1350,atom_65_3).
second_bound_atom(bond1350,atom_65_21).
single_bond(bond1350).
single_bond_up_stereochemistry(bond1350).
either_ring_or_chain_topology(bond1350).
unmarked(bond1350).
has_binding_with(atom_65_4,atom_65_5).
first_bound_atom(bond1351,atom_65_4).
second_bound_atom(bond1351,atom_65_5).
single_bond(bond1351).
non_stereo_bond(bond1351).
either_ring_or_chain_topology(bond1351).
unmarked(bond1351).
has_binding_with(atom_65_5,atom_65_6).
first_bound_atom(bond1352,atom_65_5).
second_bound_atom(bond1352,atom_65_6).
single_bond(bond1352).
non_stereo_bond(bond1352).
either_ring_or_chain_topology(bond1352).
unmarked(bond1352).
has_binding_with(atom_65_6,atom_65_7).
first_bound_atom(bond1353,atom_65_6).
second_bound_atom(bond1353,atom_65_7).
double_bond(bond1353).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1353).
either_ring_or_chain_topology(bond1353).
unmarked(bond1353).
has_binding_with(atom_65_6,atom_65_15).
first_bound_atom(bond1354,atom_65_6).
second_bound_atom(bond1354,atom_65_15).
single_bond(bond1354).
non_stereo_bond(bond1354).
either_ring_or_chain_topology(bond1354).
unmarked(bond1354).
has_binding_with(atom_65_7,atom_65_8).
first_bound_atom(bond1355,atom_65_7).
second_bound_atom(bond1355,atom_65_8).
single_bond(bond1355).
non_stereo_bond(bond1355).
either_ring_or_chain_topology(bond1355).
unmarked(bond1355).
has_binding_with(atom_65_7,atom_65_11).
first_bound_atom(bond1356,atom_65_7).
second_bound_atom(bond1356,atom_65_11).
single_bond(bond1356).
non_stereo_bond(bond1356).
either_ring_or_chain_topology(bond1356).
unmarked(bond1356).
has_binding_with(atom_65_8,atom_65_9).
first_bound_atom(bond1357,atom_65_8).
second_bound_atom(bond1357,atom_65_9).
single_bond(bond1357).
non_stereo_bond(bond1357).
either_ring_or_chain_topology(bond1357).
unmarked(bond1357).
has_binding_with(atom_65_8,atom_65_22).
first_bound_atom(bond1358,atom_65_8).
second_bound_atom(bond1358,atom_65_22).
single_bond(bond1358).
single_bond_down_stereochemistry(bond1358).
either_ring_or_chain_topology(bond1358).
unmarked(bond1358).
has_binding_with(atom_65_9,atom_65_10).
first_bound_atom(bond1359,atom_65_9).
second_bound_atom(bond1359,atom_65_10).
single_bond(bond1359).
non_stereo_bond(bond1359).
either_ring_or_chain_topology(bond1359).
unmarked(bond1359).
has_binding_with(atom_65_11,atom_65_12).
first_bound_atom(bond1360,atom_65_11).
second_bound_atom(bond1360,atom_65_12).
double_bond(bond1360).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1360).
either_ring_or_chain_topology(bond1360).
unmarked(bond1360).
has_binding_with(atom_65_12,atom_65_13).
first_bound_atom(bond1361,atom_65_12).
second_bound_atom(bond1361,atom_65_13).
single_bond(bond1361).
non_stereo_bond(bond1361).
either_ring_or_chain_topology(bond1361).
unmarked(bond1361).
has_binding_with(atom_65_12,atom_65_24).
first_bound_atom(bond1362,atom_65_12).
second_bound_atom(bond1362,atom_65_24).
single_bond(bond1362).
non_stereo_bond(bond1362).
either_ring_or_chain_topology(bond1362).
unmarked(bond1362).
has_binding_with(atom_65_13,atom_65_14).
first_bound_atom(bond1363,atom_65_13).
second_bound_atom(bond1363,atom_65_14).
single_bond(bond1363).
non_stereo_bond(bond1363).
either_ring_or_chain_topology(bond1363).
unmarked(bond1363).
has_binding_with(atom_65_13,atom_65_15).
first_bound_atom(bond1364,atom_65_13).
second_bound_atom(bond1364,atom_65_15).
double_bond(bond1364).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1364).
either_ring_or_chain_topology(bond1364).
unmarked(bond1364).
has_binding_with(atom_65_16,atom_65_17).
first_bound_atom(bond1365,atom_65_16).
second_bound_atom(bond1365,atom_65_17).
single_bond(bond1365).
non_stereo_bond(bond1365).
either_ring_or_chain_topology(bond1365).
unmarked(bond1365).
has_binding_with(atom_65_17,atom_65_18).
first_bound_atom(bond1366,atom_65_17).
second_bound_atom(bond1366,atom_65_18).
single_bond(bond1366).
non_stereo_bond(bond1366).
either_ring_or_chain_topology(bond1366).
unmarked(bond1366).
has_binding_with(atom_65_18,atom_65_19).
first_bound_atom(bond1367,atom_65_18).
second_bound_atom(bond1367,atom_65_19).
single_bond(bond1367).
single_bond_up_stereochemistry(bond1367).
either_ring_or_chain_topology(bond1367).
unmarked(bond1367).
is_atom(atom_65_1).
atom_number(molecule65,atom_65_1,1).
atom_coordinate_x(atom_65_1,6.9732).
atom_coordinate_y(atom_65_1,-1.6779).
atom_coordinate_z(atom_65_1,0.0000).
atom_symbol(atom_65_1,c).
mass_difference(atom_65_1,0).
charge(atom_65_1,0).
atom_atom_mapping_number(atom_65_1,0).
is_atom(atom_65_2).
atom_number(molecule65,atom_65_2,2).
atom_coordinate_x(atom_65_2,6.9732).
atom_coordinate_y(atom_65_2,-3.0040).
atom_coordinate_z(atom_65_2,0.0000).
atom_symbol(atom_65_2,c).
mass_difference(atom_65_2,0).
charge(atom_65_2,0).
atom_atom_mapping_number(atom_65_2,0).
is_atom(atom_65_3).
atom_number(molecule65,atom_65_3,3).
atom_coordinate_x(atom_65_3,5.8186).
atom_coordinate_y(atom_65_3,-3.6716).
atom_coordinate_z(atom_65_3,0.0000).
atom_symbol(atom_65_3,c).
mass_difference(atom_65_3,0).
charge(atom_65_3,0).
atom_atom_mapping_number(atom_65_3,0).
is_atom(atom_65_4).
atom_number(molecule65,atom_65_4,4).
atom_coordinate_x(atom_65_4,5.8186).
atom_coordinate_y(atom_65_4,-4.9976).
atom_coordinate_z(atom_65_4,0.0000).
atom_symbol(atom_65_4,c).
mass_difference(atom_65_4,0).
charge(atom_65_4,0).
atom_atom_mapping_number(atom_65_4,0).
is_atom(atom_65_5).
atom_number(molecule65,atom_65_5,5).
atom_coordinate_x(atom_65_5,4.6729).
atom_coordinate_y(atom_65_5,-5.6652).
atom_coordinate_z(atom_65_5,0.0000).
atom_symbol(atom_65_5,c).
mass_difference(atom_65_5,0).
charge(atom_65_5,0).
atom_atom_mapping_number(atom_65_5,0).
is_atom(atom_65_6).
atom_number(molecule65,atom_65_6,6).
atom_coordinate_x(atom_65_6,3.5182).
atom_coordinate_y(atom_65_6,-4.9976).
atom_coordinate_z(atom_65_6,0.0000).
atom_symbol(atom_65_6,c).
mass_difference(atom_65_6,0).
charge(atom_65_6,0).
atom_atom_mapping_number(atom_65_6,0).
is_atom(atom_65_7).
atom_number(molecule65,atom_65_7,7).
atom_coordinate_x(atom_65_7,3.5182).
atom_coordinate_y(atom_65_7,-3.6716).
atom_coordinate_z(atom_65_7,0.0000).
atom_symbol(atom_65_7,c).
mass_difference(atom_65_7,0).
charge(atom_65_7,0).
atom_atom_mapping_number(atom_65_7,0).
is_atom(atom_65_8).
atom_number(molecule65,atom_65_8,8).
atom_coordinate_x(atom_65_8,4.6729).
atom_coordinate_y(atom_65_8,-3.0040).
atom_coordinate_z(atom_65_8,0.0000).
atom_symbol(atom_65_8,c).
mass_difference(atom_65_8,0).
charge(atom_65_8,0).
atom_atom_mapping_number(atom_65_8,0).
is_atom(atom_65_9).
atom_number(molecule65,atom_65_9,9).
atom_coordinate_x(atom_65_9,4.6729).
atom_coordinate_y(atom_65_9,-1.6779).
atom_coordinate_z(atom_65_9,0.0000).
atom_symbol(atom_65_9,c).
mass_difference(atom_65_9,0).
charge(atom_65_9,0).
atom_atom_mapping_number(atom_65_9,0).
is_atom(atom_65_10).
atom_number(molecule65,atom_65_10,10).
atom_coordinate_x(atom_65_10,5.8186).
atom_coordinate_y(atom_65_10,-1.0104).
atom_coordinate_z(atom_65_10,0.0000).
atom_symbol(atom_65_10,c).
mass_difference(atom_65_10,0).
charge(atom_65_10,0).
atom_atom_mapping_number(atom_65_10,0).
is_atom(atom_65_11).
atom_number(molecule65,atom_65_11,11).
atom_coordinate_x(atom_65_11,2.3725).
atom_coordinate_y(atom_65_11,-3.0040).
atom_coordinate_z(atom_65_11,0.0000).
atom_symbol(atom_65_11,c).
mass_difference(atom_65_11,0).
charge(atom_65_11,0).
atom_atom_mapping_number(atom_65_11,0).
is_atom(atom_65_12).
atom_number(molecule65,atom_65_12,12).
atom_coordinate_x(atom_65_12,1.2178).
atom_coordinate_y(atom_65_12,-3.6716).
atom_coordinate_z(atom_65_12,0.0000).
atom_symbol(atom_65_12,c).
mass_difference(atom_65_12,0).
charge(atom_65_12,0).
atom_atom_mapping_number(atom_65_12,0).
is_atom(atom_65_13).
atom_number(molecule65,atom_65_13,13).
atom_coordinate_x(atom_65_13,1.2178).
atom_coordinate_y(atom_65_13,-4.9976).
atom_coordinate_z(atom_65_13,0.0000).
atom_symbol(atom_65_13,c).
mass_difference(atom_65_13,0).
charge(atom_65_13,0).
atom_atom_mapping_number(atom_65_13,0).
is_atom(atom_65_14).
atom_number(molecule65,atom_65_14,14).
atom_coordinate_x(atom_65_14,0.0631).
atom_coordinate_y(atom_65_14,-5.6652).
atom_coordinate_z(atom_65_14,0.0000).
atom_symbol(atom_65_14,o).
mass_difference(atom_65_14,0).
charge(atom_65_14,0).
atom_atom_mapping_number(atom_65_14,0).
is_atom(atom_65_15).
atom_number(molecule65,atom_65_15,15).
atom_coordinate_x(atom_65_15,2.3725).
atom_coordinate_y(atom_65_15,-5.6652).
atom_coordinate_z(atom_65_15,0.0000).
atom_symbol(atom_65_15,c).
mass_difference(atom_65_15,0).
charge(atom_65_15,0).
atom_atom_mapping_number(atom_65_15,0).
is_atom(atom_65_16).
atom_number(molecule65,atom_65_16,16).
atom_coordinate_x(atom_65_16,8.2362).
atom_coordinate_y(atom_65_16,-3.4190).
atom_coordinate_z(atom_65_16,0.0000).
atom_symbol(atom_65_16,c).
mass_difference(atom_65_16,0).
charge(atom_65_16,0).
atom_atom_mapping_number(atom_65_16,0).
is_atom(atom_65_17).
atom_number(molecule65,atom_65_17,17).
atom_coordinate_x(atom_65_17,9.0210).
atom_coordinate_y(atom_65_17,-2.3364).
atom_coordinate_z(atom_65_17,0.0000).
atom_symbol(atom_65_17,c).
mass_difference(atom_65_17,0).
charge(atom_65_17,0).
atom_atom_mapping_number(atom_65_17,0).
is_atom(atom_65_18).
atom_number(molecule65,atom_65_18,18).
atom_coordinate_x(atom_65_18,8.2362).
atom_coordinate_y(atom_65_18,-1.2629).
atom_coordinate_z(atom_65_18,0.0000).
atom_symbol(atom_65_18,c).
mass_difference(atom_65_18,0).
charge(atom_65_18,0).
atom_atom_mapping_number(atom_65_18,0).
is_atom(atom_65_19).
atom_number(molecule65,atom_65_19,19).
atom_coordinate_x(atom_65_19,8.6511).
atom_coordinate_y(atom_65_19,0.0000).
atom_coordinate_z(atom_65_19,0.0000).
atom_symbol(atom_65_19,o).
mass_difference(atom_65_19,0).
charge(atom_65_19,0).
atom_atom_mapping_number(atom_65_19,0).
is_atom(atom_65_20).
atom_number(molecule65,atom_65_20,20).
atom_coordinate_x(atom_65_20,6.9823).
atom_coordinate_y(atom_65_20,-0.2887).
atom_coordinate_z(atom_65_20,0.0000).
atom_symbol(atom_65_20,c).
mass_difference(atom_65_20,0).
charge(atom_65_20,0).
atom_atom_mapping_number(atom_65_20,0).
is_atom(atom_65_21).
atom_number(molecule65,atom_65_21,21).
atom_coordinate_x(atom_65_21,5.8186).
atom_coordinate_y(atom_65_21,-2.4718).
atom_coordinate_z(atom_65_21,0.0000).
atom_symbol(atom_65_21,h).
mass_difference(atom_65_21,0).
charge(atom_65_21,0).
atom_atom_mapping_number(atom_65_21,0).
is_atom(atom_65_22).
atom_number(molecule65,atom_65_22,22).
atom_coordinate_x(atom_65_22,4.6729).
atom_coordinate_y(atom_65_22,-4.3752).
atom_coordinate_z(atom_65_22,0.0000).
atom_symbol(atom_65_22,h).
mass_difference(atom_65_22,0).
charge(atom_65_22,0).
atom_atom_mapping_number(atom_65_22,0).
is_atom(atom_65_23).
atom_number(molecule65,atom_65_23,23).
atom_coordinate_x(atom_65_23,7.0364).
atom_coordinate_y(atom_65_23,-4.3752).
atom_coordinate_z(atom_65_23,0.0000).
atom_symbol(atom_65_23,h).
mass_difference(atom_65_23,0).
charge(atom_65_23,0).
atom_atom_mapping_number(atom_65_23,0).
is_atom(atom_65_24).
atom_number(molecule65,atom_65_24,24).
atom_coordinate_x(atom_65_24,0.0000).
atom_coordinate_y(atom_65_24,-3.1483).
atom_coordinate_z(atom_65_24,0.0000).
atom_symbol(atom_65_24,o).
mass_difference(atom_65_24,0).
charge(atom_65_24,0).
atom_atom_mapping_number(atom_65_24,0).
dsstox_rid(molecule65,22372).
dsstox_cid(molecule65,2372).
dsstox_generic_sid(molecule65,22372).
% constb12eaca16e65d246098fdd49b1ef43b6ebc120a46ac663d01a5dc0a5 --> 65_NCTRER_v4b
dsstox_fileid(molecule65,constb12eaca16e65d246098fdd49b1ef43b6ebc120a46ac663d01a5dc0a5).
structure_formula(molecule65,c18h24o3).
structure_molecularweight(molecule65,288.3814).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule65,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule65,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule65,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const1ca9c7e430b82cf24b00d9443d0244646e36f20cc06f36b49a93c86c --> 2-hydroxy-estradiol
testsubstance_chemicalname(molecule65,const1ca9c7e430b82cf24b00d9443d0244646e36f20cc06f36b49a93c86c).
% constb00e0c1daf1fab92117f1682820e1518c6312f5da518cc212ac0230f --> 362-05-0
testsubstance_casrn(molecule65,constb00e0c1daf1fab92117f1682820e1518c6312f5da518cc212ac0230f).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule65,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule65,stereochem).
% const569d85763b79f28650256627f558b1ed94ed83796e23f80ff068901e --> (17beta)-estra-1,3,5(10)-triene-2,3,17-triol
structure_chemicalname_iupac(molecule65,const569d85763b79f28650256627f558b1ed94ed83796e23f80ff068901e).
% const5fc12090e90c2149d6845fcc20d7b228ee8f0a9450399716bc3ca8d1 --> OC1=C(O)C=C2C(CC[C@]([C@](CC[C@]([C@H](CC[C@@]34[H])O)4C)2[H])3[H])=C1
structure_smiles(molecule65,const5fc12090e90c2149d6845fcc20d7b228ee8f0a9450399716bc3ca8d1).
% const5fc12090e90c2149d6845fcc20d7b228ee8f0a9450399716bc3ca8d1 --> OC1=C(O)C=C2C(CC[C@]([C@](CC[C@]([C@H](CC[C@@]34[H])O)4C)2[H])3[H])=C1
structure_parent_smiles(molecule65,const5fc12090e90c2149d6845fcc20d7b228ee8f0a9450399716bc3ca8d1).
% const94c60754f1627d74eaaeb6238e50faa486d0b9db393d00a6edff9908 --> InChI=1/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
structure_inchi(molecule65,const94c60754f1627d74eaaeb6238e50faa486d0b9db393d00a6edff9908).
% const4d5cea11edfcb28040c887bd72173f10d65c2dca73855c51de166ac8 --> DILDHNKDVHLEQB-XSSYPUMDBX
structure_inchikey(molecule65,const4d5cea11edfcb28040c887bd72173f10d65c2dca73855c51de166ac8).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule65,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule65,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule65,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule65,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule65,29.51).
log_er_rba(molecule65,1.47).
mean_er_rba_chemclass(molecule65,1.24).
f1_ring(molecule65,1).
f2_aromaticring(molecule65,1).
f3_phenolicring(molecule65,1).
f4_heteroatom(molecule65,0).
f5_phenol3nphenyl(molecule65,0).
f6_otherkeyfeatures(molecule65,1).
logp(molecule65,3.46).
number_of_atoms(molecule66,16).
number_of_bonds(molecule66,16).
number_of_atom_lists(molecule66,0).
has_binding_with(atom_66_1,atom_66_2).
first_bound_atom(bond1368,atom_66_1).
second_bound_atom(bond1368,atom_66_2).
single_bond(bond1368).
non_stereo_bond(bond1368).
either_ring_or_chain_topology(bond1368).
unmarked(bond1368).
has_binding_with(atom_66_2,atom_66_3).
first_bound_atom(bond1369,atom_66_2).
second_bound_atom(bond1369,atom_66_3).
single_bond(bond1369).
non_stereo_bond(bond1369).
either_ring_or_chain_topology(bond1369).
unmarked(bond1369).
has_binding_with(atom_66_3,atom_66_4).
first_bound_atom(bond1370,atom_66_3).
second_bound_atom(bond1370,atom_66_4).
single_bond(bond1370).
non_stereo_bond(bond1370).
either_ring_or_chain_topology(bond1370).
unmarked(bond1370).
has_binding_with(atom_66_4,atom_66_5).
first_bound_atom(bond1371,atom_66_4).
second_bound_atom(bond1371,atom_66_5).
single_bond(bond1371).
non_stereo_bond(bond1371).
either_ring_or_chain_topology(bond1371).
unmarked(bond1371).
has_binding_with(atom_66_5,atom_66_6).
first_bound_atom(bond1372,atom_66_5).
second_bound_atom(bond1372,atom_66_6).
single_bond(bond1372).
non_stereo_bond(bond1372).
either_ring_or_chain_topology(bond1372).
unmarked(bond1372).
has_binding_with(atom_66_6,atom_66_7).
first_bound_atom(bond1373,atom_66_6).
second_bound_atom(bond1373,atom_66_7).
single_bond(bond1373).
non_stereo_bond(bond1373).
either_ring_or_chain_topology(bond1373).
unmarked(bond1373).
has_binding_with(atom_66_7,atom_66_8).
first_bound_atom(bond1374,atom_66_7).
second_bound_atom(bond1374,atom_66_8).
single_bond(bond1374).
non_stereo_bond(bond1374).
either_ring_or_chain_topology(bond1374).
unmarked(bond1374).
has_binding_with(atom_66_8,atom_66_9).
first_bound_atom(bond1375,atom_66_8).
second_bound_atom(bond1375,atom_66_9).
single_bond(bond1375).
non_stereo_bond(bond1375).
either_ring_or_chain_topology(bond1375).
unmarked(bond1375).
has_binding_with(atom_66_9,atom_66_10).
first_bound_atom(bond1376,atom_66_9).
second_bound_atom(bond1376,atom_66_10).
single_bond(bond1376).
non_stereo_bond(bond1376).
either_ring_or_chain_topology(bond1376).
unmarked(bond1376).
has_binding_with(atom_66_10,atom_66_11).
first_bound_atom(bond1377,atom_66_10).
second_bound_atom(bond1377,atom_66_11).
double_bond(bond1377).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1377).
either_ring_or_chain_topology(bond1377).
unmarked(bond1377).
has_binding_with(atom_66_10,atom_66_16).
first_bound_atom(bond1378,atom_66_10).
second_bound_atom(bond1378,atom_66_16).
single_bond(bond1378).
non_stereo_bond(bond1378).
either_ring_or_chain_topology(bond1378).
unmarked(bond1378).
has_binding_with(atom_66_11,atom_66_12).
first_bound_atom(bond1379,atom_66_11).
second_bound_atom(bond1379,atom_66_12).
single_bond(bond1379).
non_stereo_bond(bond1379).
either_ring_or_chain_topology(bond1379).
unmarked(bond1379).
has_binding_with(atom_66_12,atom_66_13).
first_bound_atom(bond1380,atom_66_12).
second_bound_atom(bond1380,atom_66_13).
double_bond(bond1380).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1380).
either_ring_or_chain_topology(bond1380).
unmarked(bond1380).
has_binding_with(atom_66_13,atom_66_14).
first_bound_atom(bond1381,atom_66_13).
second_bound_atom(bond1381,atom_66_14).
single_bond(bond1381).
non_stereo_bond(bond1381).
either_ring_or_chain_topology(bond1381).
unmarked(bond1381).
has_binding_with(atom_66_13,atom_66_15).
first_bound_atom(bond1382,atom_66_13).
second_bound_atom(bond1382,atom_66_15).
single_bond(bond1382).
non_stereo_bond(bond1382).
either_ring_or_chain_topology(bond1382).
unmarked(bond1382).
has_binding_with(atom_66_15,atom_66_16).
first_bound_atom(bond1383,atom_66_15).
second_bound_atom(bond1383,atom_66_16).
double_bond(bond1383).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1383).
either_ring_or_chain_topology(bond1383).
unmarked(bond1383).
is_atom(atom_66_1).
atom_number(molecule66,atom_66_1,1).
atom_coordinate_x(atom_66_1,0.0000).
atom_coordinate_y(atom_66_1,-2.6554).
atom_coordinate_z(atom_66_1,0.0000).
atom_symbol(atom_66_1,c).
mass_difference(atom_66_1,0).
charge(atom_66_1,0).
atom_atom_mapping_number(atom_66_1,0).
is_atom(atom_66_2).
atom_number(molecule66,atom_66_2,2).
atom_coordinate_x(atom_66_2,1.1479).
atom_coordinate_y(atom_66_2,-1.9916).
atom_coordinate_z(atom_66_2,0.0000).
atom_symbol(atom_66_2,c).
mass_difference(atom_66_2,0).
charge(atom_66_2,0).
atom_atom_mapping_number(atom_66_2,0).
is_atom(atom_66_3).
atom_number(molecule66,atom_66_3,3).
atom_coordinate_x(atom_66_3,2.3097).
atom_coordinate_y(atom_66_3,-2.6554).
atom_coordinate_z(atom_66_3,0.0000).
atom_symbol(atom_66_3,c).
mass_difference(atom_66_3,0).
charge(atom_66_3,0).
atom_atom_mapping_number(atom_66_3,0).
is_atom(atom_66_4).
atom_number(molecule66,atom_66_4,4).
atom_coordinate_x(atom_66_4,3.4576).
atom_coordinate_y(atom_66_4,-1.9916).
atom_coordinate_z(atom_66_4,0.0000).
atom_symbol(atom_66_4,c).
mass_difference(atom_66_4,0).
charge(atom_66_4,0).
atom_atom_mapping_number(atom_66_4,0).
is_atom(atom_66_5).
atom_number(molecule66,atom_66_5,5).
atom_coordinate_x(atom_66_5,4.6055).
atom_coordinate_y(atom_66_5,-2.6554).
atom_coordinate_z(atom_66_5,0.0000).
atom_symbol(atom_66_5,c).
mass_difference(atom_66_5,0).
charge(atom_66_5,0).
atom_atom_mapping_number(atom_66_5,0).
is_atom(atom_66_6).
atom_number(molecule66,atom_66_6,6).
atom_coordinate_x(atom_66_6,5.7672).
atom_coordinate_y(atom_66_6,-1.9916).
atom_coordinate_z(atom_66_6,0.0000).
atom_symbol(atom_66_6,c).
mass_difference(atom_66_6,0).
charge(atom_66_6,0).
atom_atom_mapping_number(atom_66_6,0).
is_atom(atom_66_7).
atom_number(molecule66,atom_66_7,7).
atom_coordinate_x(atom_66_7,6.9151).
atom_coordinate_y(atom_66_7,-2.6554).
atom_coordinate_z(atom_66_7,0.0000).
atom_symbol(atom_66_7,c).
mass_difference(atom_66_7,0).
charge(atom_66_7,0).
atom_atom_mapping_number(atom_66_7,0).
is_atom(atom_66_8).
atom_number(molecule66,atom_66_8,8).
atom_coordinate_x(atom_66_8,8.0630).
atom_coordinate_y(atom_66_8,-1.9916).
atom_coordinate_z(atom_66_8,0.0000).
atom_symbol(atom_66_8,c).
mass_difference(atom_66_8,0).
charge(atom_66_8,0).
atom_atom_mapping_number(atom_66_8,0).
is_atom(atom_66_9).
atom_number(molecule66,atom_66_9,9).
atom_coordinate_x(atom_66_9,9.2248).
atom_coordinate_y(atom_66_9,-2.6554).
atom_coordinate_z(atom_66_9,0.0000).
atom_symbol(atom_66_9,c).
mass_difference(atom_66_9,0).
charge(atom_66_9,0).
atom_atom_mapping_number(atom_66_9,0).
is_atom(atom_66_10).
atom_number(molecule66,atom_66_10,10).
atom_coordinate_x(atom_66_10,10.3727).
atom_coordinate_y(atom_66_10,-1.9916).
atom_coordinate_z(atom_66_10,0.0000).
atom_symbol(atom_66_10,c).
mass_difference(atom_66_10,0).
charge(atom_66_10,0).
atom_atom_mapping_number(atom_66_10,0).
is_atom(atom_66_11).
atom_number(molecule66,atom_66_11,11).
atom_coordinate_x(atom_66_11,10.3727).
atom_coordinate_y(atom_66_11,-0.6639).
atom_coordinate_z(atom_66_11,0.0000).
atom_symbol(atom_66_11,c).
mass_difference(atom_66_11,0).
charge(atom_66_11,0).
atom_atom_mapping_number(atom_66_11,0).
is_atom(atom_66_12).
atom_number(molecule66,atom_66_12,12).
atom_coordinate_x(atom_66_12,11.5206).
atom_coordinate_y(atom_66_12,0.0000).
atom_coordinate_z(atom_66_12,0.0000).
atom_symbol(atom_66_12,c).
mass_difference(atom_66_12,0).
charge(atom_66_12,0).
atom_atom_mapping_number(atom_66_12,0).
is_atom(atom_66_13).
atom_number(molecule66,atom_66_13,13).
atom_coordinate_x(atom_66_13,12.6823).
atom_coordinate_y(atom_66_13,-0.6639).
atom_coordinate_z(atom_66_13,0.0000).
atom_symbol(atom_66_13,c).
mass_difference(atom_66_13,0).
charge(atom_66_13,0).
atom_atom_mapping_number(atom_66_13,0).
is_atom(atom_66_14).
atom_number(molecule66,atom_66_14,14).
atom_coordinate_x(atom_66_14,13.8302).
atom_coordinate_y(atom_66_14,0.0000).
atom_coordinate_z(atom_66_14,0.0000).
atom_symbol(atom_66_14,o).
mass_difference(atom_66_14,0).
charge(atom_66_14,0).
atom_atom_mapping_number(atom_66_14,0).
is_atom(atom_66_15).
atom_number(molecule66,atom_66_15,15).
atom_coordinate_x(atom_66_15,12.6823).
atom_coordinate_y(atom_66_15,-1.9916).
atom_coordinate_z(atom_66_15,0.0000).
atom_symbol(atom_66_15,c).
mass_difference(atom_66_15,0).
charge(atom_66_15,0).
atom_atom_mapping_number(atom_66_15,0).
is_atom(atom_66_16).
atom_number(molecule66,atom_66_16,16).
atom_coordinate_x(atom_66_16,11.5206).
atom_coordinate_y(atom_66_16,-2.6554).
atom_coordinate_z(atom_66_16,0.0000).
atom_symbol(atom_66_16,c).
mass_difference(atom_66_16,0).
charge(atom_66_16,0).
atom_atom_mapping_number(atom_66_16,0).
dsstox_rid(molecule66,22373).
dsstox_cid(molecule66,1857).
dsstox_generic_sid(molecule66,21857).
% constcacb9e729f11240e99161e82ffbad689976d44fbd12661e3e0a44b63 --> 66_NCTRER_v4b
dsstox_fileid(molecule66,constcacb9e729f11240e99161e82ffbad689976d44fbd12661e3e0a44b63).
structure_formula(molecule66,c15h24o).
structure_molecularweight(molecule66,220.354).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule66,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule66,parent).
% const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0 --> representative isomer in mixture
structure_shown(molecule66,const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0).
testsubstance_chemicalname(molecule66,nonylphenol).
% const4d26f1a857eaad934f41cbf98c1d4a2f379aa07b883e25dbb1f2f83d --> 25154-52-3
testsubstance_casrn(molecule66,const4d26f1a857eaad934f41cbf98c1d4a2f379aa07b883e25dbb1f2f83d).
% const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5 --> mixture or formulation
testsubstance_description(molecule66,const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5).
% constabdd8181cddbf071f71a08332019650b6076701eb7170b201ec42213 --> mixture of o-, m-, p- isomers structure shown p-
chemicalnote(molecule66,constabdd8181cddbf071f71a08332019650b6076701eb7170b201ec42213).
% const0ba6fb51ab4902a3c1d99a23168630fb2e08e7a4a277ce999790f001 --> 4-nonylphenol
structure_chemicalname_iupac(molecule66,const0ba6fb51ab4902a3c1d99a23168630fb2e08e7a4a277ce999790f001).
% const74caf3d944ad7e7bf2a5436e1ed9558c56d9d4ed778c3874592555ab --> CCCCCCCCCC1=CC=C(O)C=C1
structure_smiles(molecule66,const74caf3d944ad7e7bf2a5436e1ed9558c56d9d4ed778c3874592555ab).
% const74caf3d944ad7e7bf2a5436e1ed9558c56d9d4ed778c3874592555ab --> CCCCCCCCCC1=CC=C(O)C=C1
structure_parent_smiles(molecule66,const74caf3d944ad7e7bf2a5436e1ed9558c56d9d4ed778c3874592555ab).
% const04c6959b1f1a64236745739884729532ed1d4e68df094cfb0878c291 --> InChI=1/C15H24O/c1-2-3-4-5-6-7-8-9-14-10-12-15(16)13-11-14/h10-13,16H,2-9H2,1H3
structure_inchi(molecule66,const04c6959b1f1a64236745739884729532ed1d4e68df094cfb0878c291).
% constfc063f40c51b1b7b14cdaaef344122e26a5f2955fdf79c30f4318f85 --> IGFHQQFPSIBGKE-UHFFFAOYAO
structure_inchikey(molecule66,constfc063f40c51b1b7b14cdaaef344122e26a5f2955fdf79c30f4318f85).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule66,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule66,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule66,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule66,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule66,0.0295).
log_er_rba(molecule66,-1.53).
mean_er_rba_chemclass(molecule66,0.00088).
f1_ring(molecule66,1).
f2_aromaticring(molecule66,1).
f3_phenolicring(molecule66,1).
f4_heteroatom(molecule66,0).
f5_phenol3nphenyl(molecule66,0).
f6_otherkeyfeatures(molecule66,1).
logp(molecule66,5.99).
number_of_atoms(molecule67,24).
number_of_bonds(molecule67,27).
number_of_atom_lists(molecule67,0).
has_binding_with(atom_67_1,atom_67_2).
first_bound_atom(bond1384,atom_67_1).
second_bound_atom(bond1384,atom_67_2).
single_bond(bond1384).
non_stereo_bond(bond1384).
either_ring_or_chain_topology(bond1384).
unmarked(bond1384).
has_binding_with(atom_67_1,atom_67_10).
first_bound_atom(bond1385,atom_67_1).
second_bound_atom(bond1385,atom_67_10).
single_bond(bond1385).
non_stereo_bond(bond1385).
either_ring_or_chain_topology(bond1385).
unmarked(bond1385).
has_binding_with(atom_67_1,atom_67_18).
first_bound_atom(bond1386,atom_67_1).
second_bound_atom(bond1386,atom_67_18).
single_bond(bond1386).
non_stereo_bond(bond1386).
either_ring_or_chain_topology(bond1386).
unmarked(bond1386).
has_binding_with(atom_67_1,atom_67_20).
first_bound_atom(bond1387,atom_67_1).
second_bound_atom(bond1387,atom_67_20).
single_bond(bond1387).
single_bond_up_stereochemistry(bond1387).
either_ring_or_chain_topology(bond1387).
unmarked(bond1387).
has_binding_with(atom_67_2,atom_67_3).
first_bound_atom(bond1388,atom_67_2).
second_bound_atom(bond1388,atom_67_3).
single_bond(bond1388).
non_stereo_bond(bond1388).
either_ring_or_chain_topology(bond1388).
unmarked(bond1388).
has_binding_with(atom_67_2,atom_67_16).
first_bound_atom(bond1389,atom_67_2).
second_bound_atom(bond1389,atom_67_16).
single_bond(bond1389).
non_stereo_bond(bond1389).
either_ring_or_chain_topology(bond1389).
unmarked(bond1389).
has_binding_with(atom_67_2,atom_67_23).
first_bound_atom(bond1390,atom_67_2).
second_bound_atom(bond1390,atom_67_23).
single_bond(bond1390).
single_bond_down_stereochemistry(bond1390).
either_ring_or_chain_topology(bond1390).
unmarked(bond1390).
has_binding_with(atom_67_3,atom_67_4).
first_bound_atom(bond1391,atom_67_3).
second_bound_atom(bond1391,atom_67_4).
single_bond(bond1391).
non_stereo_bond(bond1391).
either_ring_or_chain_topology(bond1391).
unmarked(bond1391).
has_binding_with(atom_67_3,atom_67_8).
first_bound_atom(bond1392,atom_67_3).
second_bound_atom(bond1392,atom_67_8).
single_bond(bond1392).
non_stereo_bond(bond1392).
either_ring_or_chain_topology(bond1392).
unmarked(bond1392).
has_binding_with(atom_67_3,atom_67_21).
first_bound_atom(bond1393,atom_67_3).
second_bound_atom(bond1393,atom_67_21).
single_bond(bond1393).
single_bond_up_stereochemistry(bond1393).
either_ring_or_chain_topology(bond1393).
unmarked(bond1393).
has_binding_with(atom_67_4,atom_67_5).
first_bound_atom(bond1394,atom_67_4).
second_bound_atom(bond1394,atom_67_5).
single_bond(bond1394).
non_stereo_bond(bond1394).
either_ring_or_chain_topology(bond1394).
unmarked(bond1394).
has_binding_with(atom_67_5,atom_67_6).
first_bound_atom(bond1395,atom_67_5).
second_bound_atom(bond1395,atom_67_6).
single_bond(bond1395).
non_stereo_bond(bond1395).
either_ring_or_chain_topology(bond1395).
unmarked(bond1395).
has_binding_with(atom_67_6,atom_67_7).
first_bound_atom(bond1396,atom_67_6).
second_bound_atom(bond1396,atom_67_7).
double_bond(bond1396).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1396).
either_ring_or_chain_topology(bond1396).
unmarked(bond1396).
has_binding_with(atom_67_6,atom_67_15).
first_bound_atom(bond1397,atom_67_6).
second_bound_atom(bond1397,atom_67_15).
single_bond(bond1397).
non_stereo_bond(bond1397).
either_ring_or_chain_topology(bond1397).
unmarked(bond1397).
has_binding_with(atom_67_7,atom_67_8).
first_bound_atom(bond1398,atom_67_7).
second_bound_atom(bond1398,atom_67_8).
single_bond(bond1398).
non_stereo_bond(bond1398).
either_ring_or_chain_topology(bond1398).
unmarked(bond1398).
has_binding_with(atom_67_7,atom_67_11).
first_bound_atom(bond1399,atom_67_7).
second_bound_atom(bond1399,atom_67_11).
single_bond(bond1399).
non_stereo_bond(bond1399).
either_ring_or_chain_topology(bond1399).
unmarked(bond1399).
has_binding_with(atom_67_8,atom_67_9).
first_bound_atom(bond1400,atom_67_8).
second_bound_atom(bond1400,atom_67_9).
single_bond(bond1400).
non_stereo_bond(bond1400).
either_ring_or_chain_topology(bond1400).
unmarked(bond1400).
has_binding_with(atom_67_8,atom_67_22).
first_bound_atom(bond1401,atom_67_8).
second_bound_atom(bond1401,atom_67_22).
single_bond(bond1401).
single_bond_down_stereochemistry(bond1401).
either_ring_or_chain_topology(bond1401).
unmarked(bond1401).
has_binding_with(atom_67_9,atom_67_10).
first_bound_atom(bond1402,atom_67_9).
second_bound_atom(bond1402,atom_67_10).
single_bond(bond1402).
non_stereo_bond(bond1402).
either_ring_or_chain_topology(bond1402).
unmarked(bond1402).
has_binding_with(atom_67_11,atom_67_12).
first_bound_atom(bond1403,atom_67_11).
second_bound_atom(bond1403,atom_67_12).
double_bond(bond1403).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1403).
either_ring_or_chain_topology(bond1403).
unmarked(bond1403).
has_binding_with(atom_67_12,atom_67_13).
first_bound_atom(bond1404,atom_67_12).
second_bound_atom(bond1404,atom_67_13).
single_bond(bond1404).
non_stereo_bond(bond1404).
either_ring_or_chain_topology(bond1404).
unmarked(bond1404).
has_binding_with(atom_67_13,atom_67_14).
first_bound_atom(bond1405,atom_67_13).
second_bound_atom(bond1405,atom_67_14).
single_bond(bond1405).
non_stereo_bond(bond1405).
either_ring_or_chain_topology(bond1405).
unmarked(bond1405).
has_binding_with(atom_67_13,atom_67_15).
first_bound_atom(bond1406,atom_67_13).
second_bound_atom(bond1406,atom_67_15).
double_bond(bond1406).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1406).
either_ring_or_chain_topology(bond1406).
unmarked(bond1406).
has_binding_with(atom_67_15,atom_67_24).
first_bound_atom(bond1407,atom_67_15).
second_bound_atom(bond1407,atom_67_24).
single_bond(bond1407).
non_stereo_bond(bond1407).
either_ring_or_chain_topology(bond1407).
unmarked(bond1407).
has_binding_with(atom_67_16,atom_67_17).
first_bound_atom(bond1408,atom_67_16).
second_bound_atom(bond1408,atom_67_17).
single_bond(bond1408).
non_stereo_bond(bond1408).
either_ring_or_chain_topology(bond1408).
unmarked(bond1408).
has_binding_with(atom_67_17,atom_67_18).
first_bound_atom(bond1409,atom_67_17).
second_bound_atom(bond1409,atom_67_18).
single_bond(bond1409).
non_stereo_bond(bond1409).
either_ring_or_chain_topology(bond1409).
unmarked(bond1409).
has_binding_with(atom_67_18,atom_67_19).
first_bound_atom(bond1410,atom_67_18).
second_bound_atom(bond1410,atom_67_19).
single_bond(bond1410).
single_bond_up_stereochemistry(bond1410).
either_ring_or_chain_topology(bond1410).
unmarked(bond1410).
is_atom(atom_67_1).
atom_number(molecule67,atom_67_1,1).
atom_coordinate_x(atom_67_1,6.9182).
atom_coordinate_y(atom_67_1,-1.6758).
atom_coordinate_z(atom_67_1,0.0000).
atom_symbol(atom_67_1,c).
mass_difference(atom_67_1,0).
charge(atom_67_1,0).
atom_atom_mapping_number(atom_67_1,0).
is_atom(atom_67_2).
atom_number(molecule67,atom_67_2,2).
atom_coordinate_x(atom_67_2,6.9182).
atom_coordinate_y(atom_67_2,-3.0021).
atom_coordinate_z(atom_67_2,0.0000).
atom_symbol(atom_67_2,c).
mass_difference(atom_67_2,0).
charge(atom_67_2,0).
atom_atom_mapping_number(atom_67_2,0).
is_atom(atom_67_3).
atom_number(molecule67,atom_67_3,3).
atom_coordinate_x(atom_67_3,5.7622).
atom_coordinate_y(atom_67_3,-3.6742).
atom_coordinate_z(atom_67_3,0.0000).
atom_symbol(atom_67_3,c).
mass_difference(atom_67_3,0).
charge(atom_67_3,0).
atom_atom_mapping_number(atom_67_3,0).
is_atom(atom_67_4).
atom_number(molecule67,atom_67_4,4).
atom_coordinate_x(atom_67_4,5.7622).
atom_coordinate_y(atom_67_4,-5.0005).
atom_coordinate_z(atom_67_4,0.0000).
atom_symbol(atom_67_4,c).
mass_difference(atom_67_4,0).
charge(atom_67_4,0).
atom_atom_mapping_number(atom_67_4,0).
is_atom(atom_67_5).
atom_number(molecule67,atom_67_5,5).
atom_coordinate_x(atom_67_5,4.6062).
atom_coordinate_y(atom_67_5,-5.6636).
atom_coordinate_z(atom_67_5,0.0000).
atom_symbol(atom_67_5,c).
mass_difference(atom_67_5,0).
charge(atom_67_5,0).
atom_atom_mapping_number(atom_67_5,0).
is_atom(atom_67_6).
atom_number(molecule67,atom_67_6,6).
atom_coordinate_x(atom_67_6,3.4591).
atom_coordinate_y(atom_67_6,-5.0005).
atom_coordinate_z(atom_67_6,0.0000).
atom_symbol(atom_67_6,c).
mass_difference(atom_67_6,0).
charge(atom_67_6,0).
atom_atom_mapping_number(atom_67_6,0).
is_atom(atom_67_7).
atom_number(molecule67,atom_67_7,7).
atom_coordinate_x(atom_67_7,3.4591).
atom_coordinate_y(atom_67_7,-3.6742).
atom_coordinate_z(atom_67_7,0.0000).
atom_symbol(atom_67_7,c).
mass_difference(atom_67_7,0).
charge(atom_67_7,0).
atom_atom_mapping_number(atom_67_7,0).
is_atom(atom_67_8).
atom_number(molecule67,atom_67_8,8).
atom_coordinate_x(atom_67_8,4.6062).
atom_coordinate_y(atom_67_8,-3.0021).
atom_coordinate_z(atom_67_8,0.0000).
atom_symbol(atom_67_8,c).
mass_difference(atom_67_8,0).
charge(atom_67_8,0).
atom_atom_mapping_number(atom_67_8,0).
is_atom(atom_67_9).
atom_number(molecule67,atom_67_9,9).
atom_coordinate_x(atom_67_9,4.6062).
atom_coordinate_y(atom_67_9,-1.6758).
atom_coordinate_z(atom_67_9,0.0000).
atom_symbol(atom_67_9,c).
mass_difference(atom_67_9,0).
charge(atom_67_9,0).
atom_atom_mapping_number(atom_67_9,0).
is_atom(atom_67_10).
atom_number(molecule67,atom_67_10,10).
atom_coordinate_x(atom_67_10,5.7622).
atom_coordinate_y(atom_67_10,-1.0126).
atom_coordinate_z(atom_67_10,0.0000).
atom_symbol(atom_67_10,c).
mass_difference(atom_67_10,0).
charge(atom_67_10,0).
atom_atom_mapping_number(atom_67_10,0).
is_atom(atom_67_11).
atom_number(molecule67,atom_67_11,11).
atom_coordinate_x(atom_67_11,2.3031).
atom_coordinate_y(atom_67_11,-3.0021).
atom_coordinate_z(atom_67_11,0.0000).
atom_symbol(atom_67_11,c).
mass_difference(atom_67_11,0).
charge(atom_67_11,0).
atom_atom_mapping_number(atom_67_11,0).
is_atom(atom_67_12).
atom_number(molecule67,atom_67_12,12).
atom_coordinate_x(atom_67_12,1.1560).
atom_coordinate_y(atom_67_12,-3.6742).
atom_coordinate_z(atom_67_12,0.0000).
atom_symbol(atom_67_12,c).
mass_difference(atom_67_12,0).
charge(atom_67_12,0).
atom_atom_mapping_number(atom_67_12,0).
is_atom(atom_67_13).
atom_number(molecule67,atom_67_13,13).
atom_coordinate_x(atom_67_13,1.1560).
atom_coordinate_y(atom_67_13,-5.0005).
atom_coordinate_z(atom_67_13,0.0000).
atom_symbol(atom_67_13,c).
mass_difference(atom_67_13,0).
charge(atom_67_13,0).
atom_atom_mapping_number(atom_67_13,0).
is_atom(atom_67_14).
atom_number(molecule67,atom_67_14,14).
atom_coordinate_x(atom_67_14,0.0000).
atom_coordinate_y(atom_67_14,-5.6636).
atom_coordinate_z(atom_67_14,0.0000).
atom_symbol(atom_67_14,o).
mass_difference(atom_67_14,0).
charge(atom_67_14,0).
atom_atom_mapping_number(atom_67_14,0).
is_atom(atom_67_15).
atom_number(molecule67,atom_67_15,15).
atom_coordinate_x(atom_67_15,2.3031).
atom_coordinate_y(atom_67_15,-5.6636).
atom_coordinate_z(atom_67_15,0.0000).
atom_symbol(atom_67_15,c).
mass_difference(atom_67_15,0).
charge(atom_67_15,0).
atom_atom_mapping_number(atom_67_15,0).
is_atom(atom_67_16).
atom_number(molecule67,atom_67_16,16).
atom_coordinate_x(atom_67_16,8.1817).
atom_coordinate_y(atom_67_16,-3.4143).
atom_coordinate_z(atom_67_16,0.0000).
atom_symbol(atom_67_16,c).
mass_difference(atom_67_16,0).
charge(atom_67_16,0).
atom_atom_mapping_number(atom_67_16,0).
is_atom(atom_67_17).
atom_number(molecule67,atom_67_17,17).
atom_coordinate_x(atom_67_17,8.9614).
atom_coordinate_y(atom_67_17,-2.3389).
atom_coordinate_z(atom_67_17,0.0000).
atom_symbol(atom_67_17,c).
mass_difference(atom_67_17,0).
charge(atom_67_17,0).
atom_atom_mapping_number(atom_67_17,0).
is_atom(atom_67_18).
atom_number(molecule67,atom_67_18,18).
atom_coordinate_x(atom_67_18,8.1817).
atom_coordinate_y(atom_67_18,-1.2636).
atom_coordinate_z(atom_67_18,0.0000).
atom_symbol(atom_67_18,c).
mass_difference(atom_67_18,0).
charge(atom_67_18,0).
atom_atom_mapping_number(atom_67_18,0).
is_atom(atom_67_19).
atom_number(molecule67,atom_67_19,19).
atom_coordinate_x(atom_67_19,8.5940).
atom_coordinate_y(atom_67_19,0.0000).
atom_coordinate_z(atom_67_19,0.0000).
atom_symbol(atom_67_19,o).
mass_difference(atom_67_19,0).
charge(atom_67_19,0).
atom_atom_mapping_number(atom_67_19,0).
is_atom(atom_67_20).
atom_number(molecule67,atom_67_20,20).
atom_coordinate_x(atom_67_20,6.9182).
atom_coordinate_y(atom_67_20,-0.2868).
atom_coordinate_z(atom_67_20,0.0000).
atom_symbol(atom_67_20,c).
mass_difference(atom_67_20,0).
charge(atom_67_20,0).
atom_atom_mapping_number(atom_67_20,0).
is_atom(atom_67_21).
atom_number(molecule67,atom_67_21,21).
atom_coordinate_x(atom_67_21,5.7622).
atom_coordinate_y(atom_67_21,-2.4733).
atom_coordinate_z(atom_67_21,0.0000).
atom_symbol(atom_67_21,h).
mass_difference(atom_67_21,0).
charge(atom_67_21,0).
atom_atom_mapping_number(atom_67_21,0).
is_atom(atom_67_22).
atom_number(molecule67,atom_67_22,22).
atom_coordinate_x(atom_67_22,4.6062).
atom_coordinate_y(atom_67_22,-4.3821).
atom_coordinate_z(atom_67_22,0.0000).
atom_symbol(atom_67_22,h).
mass_difference(atom_67_22,0).
charge(atom_67_22,0).
atom_atom_mapping_number(atom_67_22,0).
is_atom(atom_67_23).
atom_number(molecule67,atom_67_23,23).
atom_coordinate_x(atom_67_23,6.9809).
atom_coordinate_y(atom_67_23,-4.3821).
atom_coordinate_z(atom_67_23,0.0000).
atom_symbol(atom_67_23,h).
mass_difference(atom_67_23,0).
charge(atom_67_23,0).
atom_atom_mapping_number(atom_67_23,0).
is_atom(atom_67_24).
atom_number(molecule67,atom_67_24,24).
atom_coordinate_x(atom_67_24,2.3031).
atom_coordinate_y(atom_67_24,-6.9630).
atom_coordinate_z(atom_67_24,0.0000).
atom_symbol(atom_67_24,o).
mass_difference(atom_67_24,0).
charge(atom_67_24,0).
atom_atom_mapping_number(atom_67_24,0).
dsstox_rid(molecule67,22374).
dsstox_cid(molecule67,2374).
dsstox_generic_sid(molecule67,22374).
% const73e84de0acd8d0d74affc0f22f159ba32f5f7891171737076997c867 --> 67_NCTRER_v4b
dsstox_fileid(molecule67,const73e84de0acd8d0d74affc0f22f159ba32f5f7891171737076997c867).
structure_formula(molecule67,c18h24o3).
structure_molecularweight(molecule67,288.3814).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule67,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule67,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule67,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constc3de0d87c5dc45b7a500162cdc68883f6f9bff8353906ff15a78a0b7 --> 4-hydroxy-estradiol
testsubstance_chemicalname(molecule67,constc3de0d87c5dc45b7a500162cdc68883f6f9bff8353906ff15a78a0b7).
% const7a44d62fe6eb29df150257164f2c1e7449b117a61fcb0921c350a3da --> 5976-61-4
testsubstance_casrn(molecule67,const7a44d62fe6eb29df150257164f2c1e7449b117a61fcb0921c350a3da).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule67,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule67,stereochem).
% constda308e6ad0b33182fdeb1452582d5ee4edd86e187f0cb29aaecf1725 --> (17beta)-estra-1,3,5(10)-triene-3,4,17-triol
structure_chemicalname_iupac(molecule67,constda308e6ad0b33182fdeb1452582d5ee4edd86e187f0cb29aaecf1725).
% const22ccdc2b3eb1deb0861c2a6cea145ef87f732a4c6cf2957c57da440c --> O[C@@H]4[C@]3(C)[C@](CC4)([H])[C@]2([H])CCC1=C(O)C(O)=CC=C1[C@]([H])2CC3
structure_smiles(molecule67,const22ccdc2b3eb1deb0861c2a6cea145ef87f732a4c6cf2957c57da440c).
% const22ccdc2b3eb1deb0861c2a6cea145ef87f732a4c6cf2957c57da440c --> O[C@@H]4[C@]3(C)[C@](CC4)([H])[C@]2([H])CCC1=C(O)C(O)=CC=C1[C@]([H])2CC3
structure_parent_smiles(molecule67,const22ccdc2b3eb1deb0861c2a6cea145ef87f732a4c6cf2957c57da440c).
% const2dbd040ab22de8667437266f0ba9f1d1d7231b5bf438dc8d3438d7af --> InChI=1/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1
structure_inchi(molecule67,const2dbd040ab22de8667437266f0ba9f1d1d7231b5bf438dc8d3438d7af).
% const2c1581eb9f4ff1866db9e03963d30259895ccddc64800865a0b7d65e --> QOZFCKXEVSGWGS-ZHIYBZGJBL
structure_inchikey(molecule67,const2c1581eb9f4ff1866db9e03963d30259895ccddc64800865a0b7d65e).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule67,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule67,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule67,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule67,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule67,66.07).
log_er_rba(molecule67,1.82).
mean_er_rba_chemclass(molecule67,1.24).
f1_ring(molecule67,1).
f2_aromaticring(molecule67,1).
f3_phenolicring(molecule67,1).
f4_heteroatom(molecule67,0).
f5_phenol3nphenyl(molecule67,0).
f6_otherkeyfeatures(molecule67,1).
logp(molecule67,3.46).
number_of_atoms(molecule68,27).
number_of_bonds(molecule68,30).
number_of_atom_lists(molecule68,0).
has_binding_with(atom_68_1,atom_68_3).
first_bound_atom(bond1411,atom_68_1).
second_bound_atom(bond1411,atom_68_3).
single_bond(bond1411).
non_stereo_bond(bond1411).
either_ring_or_chain_topology(bond1411).
unmarked(bond1411).
has_binding_with(atom_68_1,atom_68_6).
first_bound_atom(bond1412,atom_68_1).
second_bound_atom(bond1412,atom_68_6).
single_bond(bond1412).
non_stereo_bond(bond1412).
either_ring_or_chain_topology(bond1412).
unmarked(bond1412).
has_binding_with(atom_68_1,atom_68_8).
first_bound_atom(bond1413,atom_68_1).
second_bound_atom(bond1413,atom_68_8).
single_bond(bond1413).
non_stereo_bond(bond1413).
either_ring_or_chain_topology(bond1413).
unmarked(bond1413).
has_binding_with(atom_68_1,atom_68_22).
first_bound_atom(bond1414,atom_68_1).
second_bound_atom(bond1414,atom_68_22).
single_bond(bond1414).
single_bond_up_stereochemistry(bond1414).
either_ring_or_chain_topology(bond1414).
unmarked(bond1414).
has_binding_with(atom_68_2,atom_68_3).
first_bound_atom(bond1415,atom_68_2).
second_bound_atom(bond1415,atom_68_3).
single_bond(bond1415).
non_stereo_bond(bond1415).
either_ring_or_chain_topology(bond1415).
unmarked(bond1415).
has_binding_with(atom_68_2,atom_68_11).
first_bound_atom(bond1416,atom_68_2).
second_bound_atom(bond1416,atom_68_11).
single_bond(bond1416).
non_stereo_bond(bond1416).
either_ring_or_chain_topology(bond1416).
unmarked(bond1416).
has_binding_with(atom_68_2,atom_68_4).
first_bound_atom(bond1417,atom_68_2).
second_bound_atom(bond1417,atom_68_4).
single_bond(bond1417).
non_stereo_bond(bond1417).
either_ring_or_chain_topology(bond1417).
unmarked(bond1417).
has_binding_with(atom_68_2,atom_68_25).
first_bound_atom(bond1418,atom_68_2).
second_bound_atom(bond1418,atom_68_25).
single_bond(bond1418).
single_bond_up_stereochemistry(bond1418).
either_ring_or_chain_topology(bond1418).
unmarked(bond1418).
has_binding_with(atom_68_3,atom_68_12).
first_bound_atom(bond1419,atom_68_3).
second_bound_atom(bond1419,atom_68_12).
single_bond(bond1419).
non_stereo_bond(bond1419).
either_ring_or_chain_topology(bond1419).
unmarked(bond1419).
has_binding_with(atom_68_3,atom_68_26).
first_bound_atom(bond1420,atom_68_3).
second_bound_atom(bond1420,atom_68_26).
single_bond(bond1420).
single_bond_down_stereochemistry(bond1420).
either_ring_or_chain_topology(bond1420).
unmarked(bond1420).
has_binding_with(atom_68_4,atom_68_7).
first_bound_atom(bond1421,atom_68_4).
second_bound_atom(bond1421,atom_68_7).
single_bond(bond1421).
non_stereo_bond(bond1421).
either_ring_or_chain_topology(bond1421).
unmarked(bond1421).
has_binding_with(atom_68_4,atom_68_5).
first_bound_atom(bond1422,atom_68_4).
second_bound_atom(bond1422,atom_68_5).
single_bond(bond1422).
non_stereo_bond(bond1422).
either_ring_or_chain_topology(bond1422).
unmarked(bond1422).
has_binding_with(atom_68_4,atom_68_27).
first_bound_atom(bond1423,atom_68_4).
second_bound_atom(bond1423,atom_68_27).
single_bond(bond1423).
single_bond_down_stereochemistry(bond1423).
either_ring_or_chain_topology(bond1423).
unmarked(bond1423).
has_binding_with(atom_68_5,atom_68_9).
first_bound_atom(bond1424,atom_68_5).
second_bound_atom(bond1424,atom_68_9).
double_bond(bond1424).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1424).
either_ring_or_chain_topology(bond1424).
unmarked(bond1424).
has_binding_with(atom_68_5,atom_68_14).
first_bound_atom(bond1425,atom_68_5).
second_bound_atom(bond1425,atom_68_14).
single_bond(bond1425).
non_stereo_bond(bond1425).
either_ring_or_chain_topology(bond1425).
unmarked(bond1425).
has_binding_with(atom_68_6,atom_68_7).
first_bound_atom(bond1426,atom_68_6).
second_bound_atom(bond1426,atom_68_7).
single_bond(bond1426).
non_stereo_bond(bond1426).
either_ring_or_chain_topology(bond1426).
unmarked(bond1426).
has_binding_with(atom_68_7,atom_68_19).
first_bound_atom(bond1427,atom_68_7).
second_bound_atom(bond1427,atom_68_19).
single_bond(bond1427).
single_bond_up_stereochemistry(bond1427).
either_ring_or_chain_topology(bond1427).
unmarked(bond1427).
has_binding_with(atom_68_8,atom_68_10).
first_bound_atom(bond1428,atom_68_8).
second_bound_atom(bond1428,atom_68_10).
single_bond(bond1428).
single_bond_down_stereochemistry(bond1428).
either_ring_or_chain_topology(bond1428).
unmarked(bond1428).
has_binding_with(atom_68_8,atom_68_16).
first_bound_atom(bond1429,atom_68_8).
second_bound_atom(bond1429,atom_68_16).
single_bond(bond1429).
non_stereo_bond(bond1429).
either_ring_or_chain_topology(bond1429).
unmarked(bond1429).
has_binding_with(atom_68_8,atom_68_20).
first_bound_atom(bond1430,atom_68_8).
second_bound_atom(bond1430,atom_68_20).
single_bond(bond1430).
non_stereo_bond(bond1430).
either_ring_or_chain_topology(bond1430).
unmarked(bond1430).
has_binding_with(atom_68_9,atom_68_17).
first_bound_atom(bond1431,atom_68_9).
second_bound_atom(bond1431,atom_68_17).
single_bond(bond1431).
non_stereo_bond(bond1431).
either_ring_or_chain_topology(bond1431).
unmarked(bond1431).
has_binding_with(atom_68_9,atom_68_15).
first_bound_atom(bond1432,atom_68_9).
second_bound_atom(bond1432,atom_68_15).
single_bond(bond1432).
non_stereo_bond(bond1432).
either_ring_or_chain_topology(bond1432).
unmarked(bond1432).
has_binding_with(atom_68_10,atom_68_13).
first_bound_atom(bond1433,atom_68_10).
second_bound_atom(bond1433,atom_68_13).
triple_bond(bond1433).
either_ring_or_chain_topology(bond1433).
unmarked(bond1433).
has_binding_with(atom_68_11,atom_68_15).
first_bound_atom(bond1434,atom_68_11).
second_bound_atom(bond1434,atom_68_15).
single_bond(bond1434).
non_stereo_bond(bond1434).
either_ring_or_chain_topology(bond1434).
unmarked(bond1434).
has_binding_with(atom_68_12,atom_68_16).
first_bound_atom(bond1435,atom_68_12).
second_bound_atom(bond1435,atom_68_16).
single_bond(bond1435).
non_stereo_bond(bond1435).
either_ring_or_chain_topology(bond1435).
unmarked(bond1435).
has_binding_with(atom_68_14,atom_68_21).
first_bound_atom(bond1436,atom_68_14).
second_bound_atom(bond1436,atom_68_21).
double_bond(bond1436).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1436).
either_ring_or_chain_topology(bond1436).
unmarked(bond1436).
has_binding_with(atom_68_17,atom_68_18).
first_bound_atom(bond1437,atom_68_17).
second_bound_atom(bond1437,atom_68_18).
double_bond(bond1437).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1437).
either_ring_or_chain_topology(bond1437).
unmarked(bond1437).
has_binding_with(atom_68_18,atom_68_21).
first_bound_atom(bond1438,atom_68_18).
second_bound_atom(bond1438,atom_68_21).
single_bond(bond1438).
non_stereo_bond(bond1438).
either_ring_or_chain_topology(bond1438).
unmarked(bond1438).
has_binding_with(atom_68_18,atom_68_23).
first_bound_atom(bond1439,atom_68_18).
second_bound_atom(bond1439,atom_68_23).
single_bond(bond1439).
non_stereo_bond(bond1439).
either_ring_or_chain_topology(bond1439).
unmarked(bond1439).
has_binding_with(atom_68_19,atom_68_24).
first_bound_atom(bond1440,atom_68_19).
second_bound_atom(bond1440,atom_68_24).
single_bond(bond1440).
non_stereo_bond(bond1440).
either_ring_or_chain_topology(bond1440).
unmarked(bond1440).
is_atom(atom_68_1).
atom_number(molecule68,atom_68_1,1).
atom_coordinate_x(atom_68_1,6.9432).
atom_coordinate_y(atom_68_1,-1.7086).
atom_coordinate_z(atom_68_1,0.0000).
atom_symbol(atom_68_1,c).
mass_difference(atom_68_1,0).
charge(atom_68_1,0).
atom_atom_mapping_number(atom_68_1,0).
is_atom(atom_68_2).
atom_number(molecule68,atom_68_2,2).
atom_coordinate_x(atom_68_2,5.7896).
atom_coordinate_y(atom_68_2,-3.7110).
atom_coordinate_z(atom_68_2,0.0000).
atom_symbol(atom_68_2,c).
mass_difference(atom_68_2,0).
charge(atom_68_2,0).
atom_atom_mapping_number(atom_68_2,0).
is_atom(atom_68_3).
atom_number(molecule68,atom_68_3,3).
atom_coordinate_x(atom_68_3,6.9432).
atom_coordinate_y(atom_68_3,-3.0581).
atom_coordinate_z(atom_68_3,0.0000).
atom_symbol(atom_68_3,c).
mass_difference(atom_68_3,0).
charge(atom_68_3,0).
atom_atom_mapping_number(atom_68_3,0).
is_atom(atom_68_4).
atom_number(molecule68,atom_68_4,4).
atom_coordinate_x(atom_68_4,4.6361).
atom_coordinate_y(atom_68_4,-3.0472).
atom_coordinate_z(atom_68_4,0.0000).
atom_symbol(atom_68_4,c).
mass_difference(atom_68_4,0).
charge(atom_68_4,0).
atom_atom_mapping_number(atom_68_4,0).
is_atom(atom_68_5).
atom_number(molecule68,atom_68_5,5).
atom_coordinate_x(atom_68_5,3.4934).
atom_coordinate_y(atom_68_5,-3.7001).
atom_coordinate_z(atom_68_5,0.0000).
atom_symbol(atom_68_5,c).
mass_difference(atom_68_5,0).
charge(atom_68_5,0).
atom_atom_mapping_number(atom_68_5,0).
is_atom(atom_68_6).
atom_number(molecule68,atom_68_6,6).
atom_coordinate_x(atom_68_6,5.7896).
atom_coordinate_y(atom_68_6,-1.0556).
atom_coordinate_z(atom_68_6,0.0000).
atom_symbol(atom_68_6,c).
mass_difference(atom_68_6,0).
charge(atom_68_6,0).
atom_atom_mapping_number(atom_68_6,0).
is_atom(atom_68_7).
atom_number(molecule68,atom_68_7,7).
atom_coordinate_x(atom_68_7,4.6361).
atom_coordinate_y(atom_68_7,-1.7086).
atom_coordinate_z(atom_68_7,0.0000).
atom_symbol(atom_68_7,c).
mass_difference(atom_68_7,0).
charge(atom_68_7,0).
atom_atom_mapping_number(atom_68_7,0).
is_atom(atom_68_8).
atom_number(molecule68,atom_68_8,8).
atom_coordinate_x(atom_68_8,8.2056).
atom_coordinate_y(atom_68_8,-1.2950).
atom_coordinate_z(atom_68_8,0.0000).
atom_symbol(atom_68_8,c).
mass_difference(atom_68_8,0).
charge(atom_68_8,0).
atom_atom_mapping_number(atom_68_8,0).
is_atom(atom_68_9).
atom_number(molecule68,atom_68_9,9).
atom_coordinate_x(atom_68_9,3.4934).
atom_coordinate_y(atom_68_9,-5.0387).
atom_coordinate_z(atom_68_9,0.0000).
atom_symbol(atom_68_9,c).
mass_difference(atom_68_9,0).
charge(atom_68_9,0).
atom_atom_mapping_number(atom_68_9,0).
is_atom(atom_68_10).
atom_number(molecule68,atom_68_10,10).
atom_coordinate_x(atom_68_10,9.5551).
atom_coordinate_y(atom_68_10,-1.3495).
atom_coordinate_z(atom_68_10,0.0000).
atom_symbol(atom_68_10,c).
mass_difference(atom_68_10,0).
charge(atom_68_10,0).
atom_atom_mapping_number(atom_68_10,0).
is_atom(atom_68_11).
atom_number(molecule68,atom_68_11,11).
atom_coordinate_x(atom_68_11,5.7896).
atom_coordinate_y(atom_68_11,-5.0278).
atom_coordinate_z(atom_68_11,0.0000).
atom_symbol(atom_68_11,c).
mass_difference(atom_68_11,0).
charge(atom_68_11,0).
atom_atom_mapping_number(atom_68_11,0).
is_atom(atom_68_12).
atom_number(molecule68,atom_68_12,12).
atom_coordinate_x(atom_68_12,8.2056).
atom_coordinate_y(atom_68_12,-3.4607).
atom_coordinate_z(atom_68_12,0.0000).
atom_symbol(atom_68_12,c).
mass_difference(atom_68_12,0).
charge(atom_68_12,0).
atom_atom_mapping_number(atom_68_12,0).
is_atom(atom_68_13).
atom_number(molecule68,atom_68_13,13).
atom_coordinate_x(atom_68_13,10.8827).
atom_coordinate_y(atom_68_13,-1.3495).
atom_coordinate_z(atom_68_13,0.0000).
atom_symbol(atom_68_13,c).
mass_difference(atom_68_13,0).
charge(atom_68_13,0).
atom_atom_mapping_number(atom_68_13,0).
is_atom(atom_68_14).
atom_number(molecule68,atom_68_14,14).
atom_coordinate_x(atom_68_14,2.3289).
atom_coordinate_y(atom_68_14,-3.0472).
atom_coordinate_z(atom_68_14,0.0000).
atom_symbol(atom_68_14,c).
mass_difference(atom_68_14,0).
charge(atom_68_14,0).
atom_atom_mapping_number(atom_68_14,0).
is_atom(atom_68_15).
atom_number(molecule68,atom_68_15,15).
atom_coordinate_x(atom_68_15,4.6361).
atom_coordinate_y(atom_68_15,-5.7026).
atom_coordinate_z(atom_68_15,0.0000).
atom_symbol(atom_68_15,c).
mass_difference(atom_68_15,0).
charge(atom_68_15,0).
atom_atom_mapping_number(atom_68_15,0).
is_atom(atom_68_16).
atom_number(molecule68,atom_68_16,16).
atom_coordinate_x(atom_68_16,8.9783).
atom_coordinate_y(atom_68_16,-2.3833).
atom_coordinate_z(atom_68_16,0.0000).
atom_symbol(atom_68_16,c).
mass_difference(atom_68_16,0).
charge(atom_68_16,0).
atom_atom_mapping_number(atom_68_16,0).
is_atom(atom_68_17).
atom_number(molecule68,atom_68_17,17).
atom_coordinate_x(atom_68_17,2.3289).
atom_coordinate_y(atom_68_17,-5.7026).
atom_coordinate_z(atom_68_17,0.0000).
atom_symbol(atom_68_17,c).
mass_difference(atom_68_17,0).
charge(atom_68_17,0).
atom_atom_mapping_number(atom_68_17,0).
is_atom(atom_68_18).
atom_number(molecule68,atom_68_18,18).
atom_coordinate_x(atom_68_18,1.1753).
atom_coordinate_y(atom_68_18,-5.0278).
atom_coordinate_z(atom_68_18,0.0000).
atom_symbol(atom_68_18,c).
mass_difference(atom_68_18,0).
charge(atom_68_18,0).
atom_atom_mapping_number(atom_68_18,0).
is_atom(atom_68_19).
atom_number(molecule68,atom_68_19,19).
atom_coordinate_x(atom_68_19,3.4934).
atom_coordinate_y(atom_68_19,-1.0447).
atom_coordinate_z(atom_68_19,0.0000).
atom_symbol(atom_68_19,o).
mass_difference(atom_68_19,0).
charge(atom_68_19,0).
atom_atom_mapping_number(atom_68_19,0).
is_atom(atom_68_20).
atom_number(molecule68,atom_68_20,20).
atom_coordinate_x(atom_68_20,8.2056).
atom_coordinate_y(atom_68_20,0.0000).
atom_coordinate_z(atom_68_20,0.0000).
atom_symbol(atom_68_20,o).
mass_difference(atom_68_20,0).
charge(atom_68_20,0).
atom_atom_mapping_number(atom_68_20,0).
is_atom(atom_68_21).
atom_number(molecule68,atom_68_21,21).
atom_coordinate_x(atom_68_21,1.1753).
atom_coordinate_y(atom_68_21,-3.7110).
atom_coordinate_z(atom_68_21,0.0000).
atom_symbol(atom_68_21,c).
mass_difference(atom_68_21,0).
charge(atom_68_21,0).
atom_atom_mapping_number(atom_68_21,0).
is_atom(atom_68_22).
atom_number(molecule68,atom_68_22,22).
atom_coordinate_x(atom_68_22,6.9432).
atom_coordinate_y(atom_68_22,-0.3700).
atom_coordinate_z(atom_68_22,0.0000).
atom_symbol(atom_68_22,c).
mass_difference(atom_68_22,0).
charge(atom_68_22,0).
atom_atom_mapping_number(atom_68_22,0).
is_atom(atom_68_23).
atom_number(molecule68,atom_68_23,23).
atom_coordinate_x(atom_68_23,0.0000).
atom_coordinate_y(atom_68_23,-5.6917).
atom_coordinate_z(atom_68_23,0.0000).
atom_symbol(atom_68_23,o).
mass_difference(atom_68_23,0).
charge(atom_68_23,0).
atom_atom_mapping_number(atom_68_23,0).
is_atom(atom_68_24).
atom_number(molecule68,atom_68_24,24).
atom_coordinate_x(atom_68_24,2.3289).
atom_coordinate_y(atom_68_24,-1.6977).
atom_coordinate_z(atom_68_24,0.0000).
atom_symbol(atom_68_24,c).
mass_difference(atom_68_24,0).
charge(atom_68_24,0).
atom_atom_mapping_number(atom_68_24,0).
is_atom(atom_68_25).
atom_number(molecule68,atom_68_25,25).
atom_coordinate_x(atom_68_25,5.7896).
atom_coordinate_y(atom_68_25,-2.3833).
atom_coordinate_z(atom_68_25,0.0000).
atom_symbol(atom_68_25,h).
mass_difference(atom_68_25,0).
charge(atom_68_25,0).
atom_atom_mapping_number(atom_68_25,0).
is_atom(atom_68_26).
atom_number(molecule68,atom_68_26,26).
atom_coordinate_x(atom_68_26,6.9432).
atom_coordinate_y(atom_68_26,-4.3857).
atom_coordinate_z(atom_68_26,0.0000).
atom_symbol(atom_68_26,h).
mass_difference(atom_68_26,0).
charge(atom_68_26,0).
atom_atom_mapping_number(atom_68_26,0).
is_atom(atom_68_27).
atom_number(molecule68,atom_68_27,27).
atom_coordinate_x(atom_68_27,4.6361).
atom_coordinate_y(atom_68_27,-4.3749).
atom_coordinate_z(atom_68_27,0.0000).
atom_symbol(atom_68_27,h).
mass_difference(atom_68_27,0).
charge(atom_68_27,0).
atom_atom_mapping_number(atom_68_27,0).
dsstox_rid(molecule68,22375).
dsstox_cid(molecule68,2375).
dsstox_generic_sid(molecule68,22375).
% const1f24bddc9c182fabeb3fa61cad8bd9dc4eae40e201107b176401d4ab --> 68_NCTRER_v4b
dsstox_fileid(molecule68,const1f24bddc9c182fabeb3fa61cad8bd9dc4eae40e201107b176401d4ab).
structure_formula(molecule68,c21h26o3).
structure_molecularweight(molecule68,326.4293).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule68,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule68,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule68,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule68,moxestrol).
% const5bf33eacfb61989c6b927e44e0f9877aca70d0a6411f2dbae32ce4c6 --> 34816-55-2
testsubstance_casrn(molecule68,const5bf33eacfb61989c6b927e44e0f9877aca70d0a6411f2dbae32ce4c6).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule68,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule68,stereochem).
% constbc3dcf2e6b4dfe09a084dfa1ded66e0d7d1a71a88d7ba2d9e8a500f0 --> (11beta,17beta)-17-ethynyl-11-methoxyestra-1,3,5(10)-triene-3,17-diol
structure_chemicalname_iupac(molecule68,constbc3dcf2e6b4dfe09a084dfa1ded66e0d7d1a71a88d7ba2d9e8a500f0).
% constd847b7fec0902e1d9aee4b9628c47834e7da2d7b12db982996f471a5 --> O[C@@](C#C)3[C@]2(C)[C@](CC3)([H])[C@]1([H])CCC4=C(C=CC(O)=C4)[C@]([H])1[C@@H](OC)C2
structure_smiles(molecule68,constd847b7fec0902e1d9aee4b9628c47834e7da2d7b12db982996f471a5).
% constd847b7fec0902e1d9aee4b9628c47834e7da2d7b12db982996f471a5 --> O[C@@](C#C)3[C@]2(C)[C@](CC3)([H])[C@]1([H])CCC4=C(C=CC(O)=C4)[C@]([H])1[C@@H](OC)C2
structure_parent_smiles(molecule68,constd847b7fec0902e1d9aee4b9628c47834e7da2d7b12db982996f471a5).
% constb3ac6b0913516c64ed1eeafaaf5cb26f6c470e81f683b1ecdf8a274a --> InChI=1/C21H26O3/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18-,19+,20-,21-/m0/s1
structure_inchi(molecule68,constb3ac6b0913516c64ed1eeafaaf5cb26f6c470e81f683b1ecdf8a274a).
% const2f32b82c3588962e5b59b929bad8aedb409d4ee86740c568b9362d67 --> MTMZZIPTQITGCY-OLGWUGKEBV
structure_inchikey(molecule68,const2f32b82c3588962e5b59b929bad8aedb409d4ee86740c568b9362d67).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule68,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule68,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule68,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule68,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule68,13.8).
log_er_rba(molecule68,1.14).
mean_er_rba_chemclass(molecule68,1.24).
f1_ring(molecule68,1).
f2_aromaticring(molecule68,1).
f3_phenolicring(molecule68,1).
f4_heteroatom(molecule68,0).
f5_phenol3nphenyl(molecule68,0).
f6_otherkeyfeatures(molecule68,1).
logp(molecule68,3.28).
% constee0f716c45baca5d96fa293cd8bbb4dd97fadbbe2542aebd420267e1 --> incorrect structure listed in Fig 1 of Main citation
note_nctrer(molecule68,constee0f716c45baca5d96fa293cd8bbb4dd97fadbbe2542aebd420267e1).
number_of_atoms(molecule69,41).
number_of_bonds(molecule69,44).
number_of_atom_lists(molecule69,0).
has_binding_with(atom_69_1,atom_69_2).
first_bound_atom(bond1441,atom_69_1).
second_bound_atom(bond1441,atom_69_2).
single_bond(bond1441).
non_stereo_bond(bond1441).
either_ring_or_chain_topology(bond1441).
unmarked(bond1441).
has_binding_with(atom_69_22,atom_69_1).
first_bound_atom(bond1442,atom_69_22).
second_bound_atom(bond1442,atom_69_1).
single_bond(bond1442).
single_bond_down_stereochemistry(bond1442).
either_ring_or_chain_topology(bond1442).
unmarked(bond1442).
has_binding_with(atom_69_2,atom_69_3).
first_bound_atom(bond1443,atom_69_2).
second_bound_atom(bond1443,atom_69_3).
single_bond(bond1443).
non_stereo_bond(bond1443).
either_ring_or_chain_topology(bond1443).
unmarked(bond1443).
has_binding_with(atom_69_3,atom_69_4).
first_bound_atom(bond1444,atom_69_3).
second_bound_atom(bond1444,atom_69_4).
single_bond(bond1444).
non_stereo_bond(bond1444).
either_ring_or_chain_topology(bond1444).
unmarked(bond1444).
has_binding_with(atom_69_4,atom_69_5).
first_bound_atom(bond1445,atom_69_4).
second_bound_atom(bond1445,atom_69_5).
single_bond(bond1445).
non_stereo_bond(bond1445).
either_ring_or_chain_topology(bond1445).
unmarked(bond1445).
has_binding_with(atom_69_5,atom_69_6).
first_bound_atom(bond1446,atom_69_5).
second_bound_atom(bond1446,atom_69_6).
single_bond(bond1446).
non_stereo_bond(bond1446).
either_ring_or_chain_topology(bond1446).
unmarked(bond1446).
has_binding_with(atom_69_6,atom_69_7).
first_bound_atom(bond1447,atom_69_6).
second_bound_atom(bond1447,atom_69_7).
single_bond(bond1447).
non_stereo_bond(bond1447).
either_ring_or_chain_topology(bond1447).
unmarked(bond1447).
has_binding_with(atom_69_7,atom_69_8).
first_bound_atom(bond1448,atom_69_7).
second_bound_atom(bond1448,atom_69_8).
single_bond(bond1448).
non_stereo_bond(bond1448).
either_ring_or_chain_topology(bond1448).
unmarked(bond1448).
has_binding_with(atom_69_8,atom_69_9).
first_bound_atom(bond1449,atom_69_8).
second_bound_atom(bond1449,atom_69_9).
single_bond(bond1449).
non_stereo_bond(bond1449).
either_ring_or_chain_topology(bond1449).
unmarked(bond1449).
has_binding_with(atom_69_9,atom_69_10).
first_bound_atom(bond1450,atom_69_9).
second_bound_atom(bond1450,atom_69_10).
single_bond(bond1450).
non_stereo_bond(bond1450).
either_ring_or_chain_topology(bond1450).
unmarked(bond1450).
has_binding_with(atom_69_10,atom_69_11).
first_bound_atom(bond1451,atom_69_10).
second_bound_atom(bond1451,atom_69_11).
single_bond(bond1451).
non_stereo_bond(bond1451).
either_ring_or_chain_topology(bond1451).
unmarked(bond1451).
has_binding_with(atom_69_11,atom_69_12).
first_bound_atom(bond1452,atom_69_11).
second_bound_atom(bond1452,atom_69_12).
single_bond(bond1452).
non_stereo_bond(bond1452).
either_ring_or_chain_topology(bond1452).
unmarked(bond1452).
has_binding_with(atom_69_11,atom_69_18).
first_bound_atom(bond1453,atom_69_11).
second_bound_atom(bond1453,atom_69_18).
double_bond(bond1453).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1453).
either_ring_or_chain_topology(bond1453).
unmarked(bond1453).
has_binding_with(atom_69_12,atom_69_13).
first_bound_atom(bond1454,atom_69_12).
second_bound_atom(bond1454,atom_69_13).
single_bond(bond1454).
non_stereo_bond(bond1454).
either_ring_or_chain_topology(bond1454).
unmarked(bond1454).
has_binding_with(atom_69_12,atom_69_17).
first_bound_atom(bond1455,atom_69_12).
second_bound_atom(bond1455,atom_69_17).
single_bond(bond1455).
non_stereo_bond(bond1455).
either_ring_or_chain_topology(bond1455).
unmarked(bond1455).
has_binding_with(atom_69_13,atom_69_14).
first_bound_atom(bond1456,atom_69_13).
second_bound_atom(bond1456,atom_69_14).
single_bond(bond1456).
non_stereo_bond(bond1456).
either_ring_or_chain_topology(bond1456).
unmarked(bond1456).
has_binding_with(atom_69_14,atom_69_15).
first_bound_atom(bond1457,atom_69_14).
second_bound_atom(bond1457,atom_69_15).
single_bond(bond1457).
non_stereo_bond(bond1457).
either_ring_or_chain_topology(bond1457).
unmarked(bond1457).
has_binding_with(atom_69_15,atom_69_16).
first_bound_atom(bond1458,atom_69_15).
second_bound_atom(bond1458,atom_69_16).
single_bond(bond1458).
non_stereo_bond(bond1458).
either_ring_or_chain_topology(bond1458).
unmarked(bond1458).
has_binding_with(atom_69_19,atom_69_20).
first_bound_atom(bond1459,atom_69_19).
second_bound_atom(bond1459,atom_69_20).
single_bond(bond1459).
non_stereo_bond(bond1459).
either_ring_or_chain_topology(bond1459).
unmarked(bond1459).
has_binding_with(atom_69_19,atom_69_28).
first_bound_atom(bond1460,atom_69_19).
second_bound_atom(bond1460,atom_69_28).
single_bond(bond1460).
non_stereo_bond(bond1460).
either_ring_or_chain_topology(bond1460).
unmarked(bond1460).
has_binding_with(atom_69_19,atom_69_36).
first_bound_atom(bond1461,atom_69_19).
second_bound_atom(bond1461,atom_69_36).
single_bond(bond1461).
non_stereo_bond(bond1461).
either_ring_or_chain_topology(bond1461).
unmarked(bond1461).
has_binding_with(atom_69_19,atom_69_38).
first_bound_atom(bond1462,atom_69_19).
second_bound_atom(bond1462,atom_69_38).
single_bond(bond1462).
single_bond_up_stereochemistry(bond1462).
either_ring_or_chain_topology(bond1462).
unmarked(bond1462).
has_binding_with(atom_69_20,atom_69_21).
first_bound_atom(bond1463,atom_69_20).
second_bound_atom(bond1463,atom_69_21).
single_bond(bond1463).
non_stereo_bond(bond1463).
either_ring_or_chain_topology(bond1463).
unmarked(bond1463).
has_binding_with(atom_69_20,atom_69_34).
first_bound_atom(bond1464,atom_69_20).
second_bound_atom(bond1464,atom_69_34).
single_bond(bond1464).
non_stereo_bond(bond1464).
either_ring_or_chain_topology(bond1464).
unmarked(bond1464).
has_binding_with(atom_69_20,atom_69_41).
first_bound_atom(bond1465,atom_69_20).
second_bound_atom(bond1465,atom_69_41).
single_bond(bond1465).
single_bond_down_stereochemistry(bond1465).
either_ring_or_chain_topology(bond1465).
unmarked(bond1465).
has_binding_with(atom_69_21,atom_69_22).
first_bound_atom(bond1466,atom_69_21).
second_bound_atom(bond1466,atom_69_22).
single_bond(bond1466).
non_stereo_bond(bond1466).
either_ring_or_chain_topology(bond1466).
unmarked(bond1466).
has_binding_with(atom_69_21,atom_69_26).
first_bound_atom(bond1467,atom_69_21).
second_bound_atom(bond1467,atom_69_26).
single_bond(bond1467).
non_stereo_bond(bond1467).
either_ring_or_chain_topology(bond1467).
unmarked(bond1467).
has_binding_with(atom_69_21,atom_69_39).
first_bound_atom(bond1468,atom_69_21).
second_bound_atom(bond1468,atom_69_39).
single_bond(bond1468).
single_bond_up_stereochemistry(bond1468).
either_ring_or_chain_topology(bond1468).
unmarked(bond1468).
has_binding_with(atom_69_22,atom_69_23).
first_bound_atom(bond1469,atom_69_22).
second_bound_atom(bond1469,atom_69_23).
single_bond(bond1469).
non_stereo_bond(bond1469).
either_ring_or_chain_topology(bond1469).
unmarked(bond1469).
has_binding_with(atom_69_23,atom_69_24).
first_bound_atom(bond1470,atom_69_23).
second_bound_atom(bond1470,atom_69_24).
single_bond(bond1470).
non_stereo_bond(bond1470).
either_ring_or_chain_topology(bond1470).
unmarked(bond1470).
has_binding_with(atom_69_24,atom_69_25).
first_bound_atom(bond1471,atom_69_24).
second_bound_atom(bond1471,atom_69_25).
double_bond(bond1471).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1471).
either_ring_or_chain_topology(bond1471).
unmarked(bond1471).
has_binding_with(atom_69_24,atom_69_33).
first_bound_atom(bond1472,atom_69_24).
second_bound_atom(bond1472,atom_69_33).
single_bond(bond1472).
non_stereo_bond(bond1472).
either_ring_or_chain_topology(bond1472).
unmarked(bond1472).
has_binding_with(atom_69_25,atom_69_26).
first_bound_atom(bond1473,atom_69_25).
second_bound_atom(bond1473,atom_69_26).
single_bond(bond1473).
non_stereo_bond(bond1473).
either_ring_or_chain_topology(bond1473).
unmarked(bond1473).
has_binding_with(atom_69_25,atom_69_29).
first_bound_atom(bond1474,atom_69_25).
second_bound_atom(bond1474,atom_69_29).
single_bond(bond1474).
non_stereo_bond(bond1474).
either_ring_or_chain_topology(bond1474).
unmarked(bond1474).
has_binding_with(atom_69_26,atom_69_27).
first_bound_atom(bond1475,atom_69_26).
second_bound_atom(bond1475,atom_69_27).
single_bond(bond1475).
non_stereo_bond(bond1475).
either_ring_or_chain_topology(bond1475).
unmarked(bond1475).
has_binding_with(atom_69_26,atom_69_40).
first_bound_atom(bond1476,atom_69_26).
second_bound_atom(bond1476,atom_69_40).
single_bond(bond1476).
single_bond_down_stereochemistry(bond1476).
either_ring_or_chain_topology(bond1476).
unmarked(bond1476).
has_binding_with(atom_69_27,atom_69_28).
first_bound_atom(bond1477,atom_69_27).
second_bound_atom(bond1477,atom_69_28).
single_bond(bond1477).
non_stereo_bond(bond1477).
either_ring_or_chain_topology(bond1477).
unmarked(bond1477).
has_binding_with(atom_69_29,atom_69_30).
first_bound_atom(bond1478,atom_69_29).
second_bound_atom(bond1478,atom_69_30).
double_bond(bond1478).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1478).
either_ring_or_chain_topology(bond1478).
unmarked(bond1478).
has_binding_with(atom_69_30,atom_69_31).
first_bound_atom(bond1479,atom_69_30).
second_bound_atom(bond1479,atom_69_31).
single_bond(bond1479).
non_stereo_bond(bond1479).
either_ring_or_chain_topology(bond1479).
unmarked(bond1479).
has_binding_with(atom_69_31,atom_69_32).
first_bound_atom(bond1480,atom_69_31).
second_bound_atom(bond1480,atom_69_32).
single_bond(bond1480).
non_stereo_bond(bond1480).
either_ring_or_chain_topology(bond1480).
unmarked(bond1480).
has_binding_with(atom_69_31,atom_69_33).
first_bound_atom(bond1481,atom_69_31).
second_bound_atom(bond1481,atom_69_33).
double_bond(bond1481).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1481).
either_ring_or_chain_topology(bond1481).
unmarked(bond1481).
has_binding_with(atom_69_34,atom_69_35).
first_bound_atom(bond1482,atom_69_34).
second_bound_atom(bond1482,atom_69_35).
single_bond(bond1482).
non_stereo_bond(bond1482).
either_ring_or_chain_topology(bond1482).
unmarked(bond1482).
has_binding_with(atom_69_35,atom_69_36).
first_bound_atom(bond1483,atom_69_35).
second_bound_atom(bond1483,atom_69_36).
single_bond(bond1483).
non_stereo_bond(bond1483).
either_ring_or_chain_topology(bond1483).
unmarked(bond1483).
has_binding_with(atom_69_36,atom_69_37).
first_bound_atom(bond1484,atom_69_36).
second_bound_atom(bond1484,atom_69_37).
single_bond(bond1484).
single_bond_up_stereochemistry(bond1484).
either_ring_or_chain_topology(bond1484).
unmarked(bond1484).
is_atom(atom_69_1).
atom_number(molecule69,atom_69_1,1).
atom_coordinate_x(atom_69_1,6.8696).
atom_coordinate_y(atom_69_1,-5.7126).
atom_coordinate_z(atom_69_1,0.0000).
atom_symbol(atom_69_1,c).
mass_difference(atom_69_1,0).
charge(atom_69_1,0).
atom_atom_mapping_number(atom_69_1,0).
is_atom(atom_69_2).
atom_number(molecule69,atom_69_2,2).
atom_coordinate_x(atom_69_2,8.0266).
atom_coordinate_y(atom_69_2,-5.0859).
atom_coordinate_z(atom_69_2,0.0000).
atom_symbol(atom_69_2,c).
mass_difference(atom_69_2,0).
charge(atom_69_2,0).
atom_atom_mapping_number(atom_69_2,0).
is_atom(atom_69_3).
atom_number(molecule69,atom_69_3,3).
atom_coordinate_x(atom_69_3,9.1595).
atom_coordinate_y(atom_69_3,-5.7609).
atom_coordinate_z(atom_69_3,0.0000).
atom_symbol(atom_69_3,c).
mass_difference(atom_69_3,0).
charge(atom_69_3,0).
atom_atom_mapping_number(atom_69_3,0).
is_atom(atom_69_4).
atom_number(molecule69,atom_69_4,4).
atom_coordinate_x(atom_69_4,10.3165).
atom_coordinate_y(atom_69_4,-5.1100).
atom_coordinate_z(atom_69_4,0.0000).
atom_symbol(atom_69_4,c).
mass_difference(atom_69_4,0).
charge(atom_69_4,0).
atom_atom_mapping_number(atom_69_4,0).
is_atom(atom_69_5).
atom_number(molecule69,atom_69_5,5).
atom_coordinate_x(atom_69_5,11.4494).
atom_coordinate_y(atom_69_5,-5.7850).
atom_coordinate_z(atom_69_5,0.0000).
atom_symbol(atom_69_5,c).
mass_difference(atom_69_5,0).
charge(atom_69_5,0).
atom_atom_mapping_number(atom_69_5,0).
is_atom(atom_69_6).
atom_number(molecule69,atom_69_6,6).
atom_coordinate_x(atom_69_6,12.6305).
atom_coordinate_y(atom_69_6,-5.1342).
atom_coordinate_z(atom_69_6,0.0000).
atom_symbol(atom_69_6,c).
mass_difference(atom_69_6,0).
charge(atom_69_6,0).
atom_atom_mapping_number(atom_69_6,0).
is_atom(atom_69_7).
atom_number(molecule69,atom_69_7,7).
atom_coordinate_x(atom_69_7,13.7634).
atom_coordinate_y(atom_69_7,-5.8091).
atom_coordinate_z(atom_69_7,0.0000).
atom_symbol(atom_69_7,c).
mass_difference(atom_69_7,0).
charge(atom_69_7,0).
atom_atom_mapping_number(atom_69_7,0).
is_atom(atom_69_8).
atom_number(molecule69,atom_69_8,8).
atom_coordinate_x(atom_69_8,14.9204).
atom_coordinate_y(atom_69_8,-5.1583).
atom_coordinate_z(atom_69_8,0.0000).
atom_symbol(atom_69_8,c).
mass_difference(atom_69_8,0).
charge(atom_69_8,0).
atom_atom_mapping_number(atom_69_8,0).
is_atom(atom_69_9).
atom_number(molecule69,atom_69_9,9).
atom_coordinate_x(atom_69_9,16.0533).
atom_coordinate_y(atom_69_9,-5.8332).
atom_coordinate_z(atom_69_9,0.0000).
atom_symbol(atom_69_9,c).
mass_difference(atom_69_9,0).
charge(atom_69_9,0).
atom_atom_mapping_number(atom_69_9,0).
is_atom(atom_69_10).
atom_number(molecule69,atom_69_10,10).
atom_coordinate_x(atom_69_10,17.2103).
atom_coordinate_y(atom_69_10,-5.1824).
atom_coordinate_z(atom_69_10,0.0000).
atom_symbol(atom_69_10,c).
mass_difference(atom_69_10,0).
charge(atom_69_10,0).
atom_atom_mapping_number(atom_69_10,0).
is_atom(atom_69_11).
atom_number(molecule69,atom_69_11,11).
atom_coordinate_x(atom_69_11,18.3432).
atom_coordinate_y(atom_69_11,-5.8573).
atom_coordinate_z(atom_69_11,0.0000).
atom_symbol(atom_69_11,c).
mass_difference(atom_69_11,0).
charge(atom_69_11,0).
atom_atom_mapping_number(atom_69_11,0).
is_atom(atom_69_12).
atom_number(molecule69,atom_69_12,12).
atom_coordinate_x(atom_69_12,19.5001).
atom_coordinate_y(atom_69_12,-5.2065).
atom_coordinate_z(atom_69_12,0.0000).
atom_symbol(atom_69_12,n).
mass_difference(atom_69_12,0).
charge(atom_69_12,0).
atom_atom_mapping_number(atom_69_12,0).
is_atom(atom_69_13).
atom_number(molecule69,atom_69_13,13).
atom_coordinate_x(atom_69_13,20.6571).
atom_coordinate_y(atom_69_13,-5.8814).
atom_coordinate_z(atom_69_13,0.0000).
atom_symbol(atom_69_13,c).
mass_difference(atom_69_13,0).
charge(atom_69_13,0).
atom_atom_mapping_number(atom_69_13,0).
is_atom(atom_69_14).
atom_number(molecule69,atom_69_14,14).
atom_coordinate_x(atom_69_14,21.8141).
atom_coordinate_y(atom_69_14,-5.2306).
atom_coordinate_z(atom_69_14,0.0000).
atom_symbol(atom_69_14,c).
mass_difference(atom_69_14,0).
charge(atom_69_14,0).
atom_atom_mapping_number(atom_69_14,0).
is_atom(atom_69_15).
atom_number(molecule69,atom_69_15,15).
atom_coordinate_x(atom_69_15,22.9470).
atom_coordinate_y(atom_69_15,-5.9055).
atom_coordinate_z(atom_69_15,0.0000).
atom_symbol(atom_69_15,c).
mass_difference(atom_69_15,0).
charge(atom_69_15,0).
atom_atom_mapping_number(atom_69_15,0).
is_atom(atom_69_16).
atom_number(molecule69,atom_69_16,16).
atom_coordinate_x(atom_69_16,24.1040).
atom_coordinate_y(atom_69_16,-5.2788).
atom_coordinate_z(atom_69_16,0.0000).
atom_symbol(atom_69_16,c).
mass_difference(atom_69_16,0).
charge(atom_69_16,0).
atom_atom_mapping_number(atom_69_16,0).
is_atom(atom_69_17).
atom_number(molecule69,atom_69_17,17).
atom_coordinate_x(atom_69_17,19.4760).
atom_coordinate_y(atom_69_17,-3.8807).
atom_coordinate_z(atom_69_17,0.0000).
atom_symbol(atom_69_17,c).
mass_difference(atom_69_17,0).
charge(atom_69_17,0).
atom_atom_mapping_number(atom_69_17,0).
is_atom(atom_69_18).
atom_number(molecule69,atom_69_18,18).
atom_coordinate_x(atom_69_18,18.3190).
atom_coordinate_y(atom_69_18,-7.1830).
atom_coordinate_z(atom_69_18,0.0000).
atom_symbol(atom_69_18,o).
mass_difference(atom_69_18,0).
charge(atom_69_18,0).
atom_atom_mapping_number(atom_69_18,0).
is_atom(atom_69_19).
atom_number(molecule69,atom_69_19,19).
atom_coordinate_x(atom_69_19,6.9179).
atom_coordinate_y(atom_69_19,-1.6632).
atom_coordinate_z(atom_69_19,0.0000).
atom_symbol(atom_69_19,c).
mass_difference(atom_69_19,0).
charge(atom_69_19,0).
atom_atom_mapping_number(atom_69_19,0).
is_atom(atom_69_20).
atom_number(molecule69,atom_69_20,20).
atom_coordinate_x(atom_69_20,6.9179).
atom_coordinate_y(atom_69_20,-2.9889).
atom_coordinate_z(atom_69_20,0.0000).
atom_symbol(atom_69_20,c).
mass_difference(atom_69_20,0).
charge(atom_69_20,0).
atom_atom_mapping_number(atom_69_20,0).
is_atom(atom_69_21).
atom_number(molecule69,atom_69_21,21).
atom_coordinate_x(atom_69_21,5.7609).
atom_coordinate_y(atom_69_21,-3.6638).
atom_coordinate_z(atom_69_21,0.0000).
atom_symbol(atom_69_21,c).
mass_difference(atom_69_21,0).
charge(atom_69_21,0).
atom_atom_mapping_number(atom_69_21,0).
is_atom(atom_69_22).
atom_number(molecule69,atom_69_22,22).
atom_coordinate_x(atom_69_22,5.7609).
atom_coordinate_y(atom_69_22,-4.9895).
atom_coordinate_z(atom_69_22,0.0000).
atom_symbol(atom_69_22,c).
mass_difference(atom_69_22,0).
charge(atom_69_22,0).
atom_atom_mapping_number(atom_69_22,0).
is_atom(atom_69_23).
atom_number(molecule69,atom_69_23,23).
atom_coordinate_x(atom_69_23,4.6039).
atom_coordinate_y(atom_69_23,-5.6644).
atom_coordinate_z(atom_69_23,0.0000).
atom_symbol(atom_69_23,c).
mass_difference(atom_69_23,0).
charge(atom_69_23,0).
atom_atom_mapping_number(atom_69_23,0).
is_atom(atom_69_24).
atom_number(molecule69,atom_69_24,24).
atom_coordinate_x(atom_69_24,3.4710).
atom_coordinate_y(atom_69_24,-4.9895).
atom_coordinate_z(atom_69_24,0.0000).
atom_symbol(atom_69_24,c).
mass_difference(atom_69_24,0).
charge(atom_69_24,0).
atom_atom_mapping_number(atom_69_24,0).
is_atom(atom_69_25).
atom_number(molecule69,atom_69_25,25).
atom_coordinate_x(atom_69_25,3.4710).
atom_coordinate_y(atom_69_25,-3.6638).
atom_coordinate_z(atom_69_25,0.0000).
atom_symbol(atom_69_25,c).
mass_difference(atom_69_25,0).
charge(atom_69_25,0).
atom_atom_mapping_number(atom_69_25,0).
is_atom(atom_69_26).
atom_number(molecule69,atom_69_26,26).
atom_coordinate_x(atom_69_26,4.6039).
atom_coordinate_y(atom_69_26,-2.9889).
atom_coordinate_z(atom_69_26,0.0000).
atom_symbol(atom_69_26,c).
mass_difference(atom_69_26,0).
charge(atom_69_26,0).
atom_atom_mapping_number(atom_69_26,0).
is_atom(atom_69_27).
atom_number(molecule69,atom_69_27,27).
atom_coordinate_x(atom_69_27,4.6039).
atom_coordinate_y(atom_69_27,-1.6632).
atom_coordinate_z(atom_69_27,0.0000).
atom_symbol(atom_69_27,c).
mass_difference(atom_69_27,0).
charge(atom_69_27,0).
atom_atom_mapping_number(atom_69_27,0).
is_atom(atom_69_28).
atom_number(molecule69,atom_69_28,28).
atom_coordinate_x(atom_69_28,5.7609).
atom_coordinate_y(atom_69_28,-1.0124).
atom_coordinate_z(atom_69_28,0.0000).
atom_symbol(atom_69_28,c).
mass_difference(atom_69_28,0).
charge(atom_69_28,0).
atom_atom_mapping_number(atom_69_28,0).
is_atom(atom_69_29).
atom_number(molecule69,atom_69_29,29).
atom_coordinate_x(atom_69_29,2.3140).
atom_coordinate_y(atom_69_29,-2.9889).
atom_coordinate_z(atom_69_29,0.0000).
atom_symbol(atom_69_29,c).
mass_difference(atom_69_29,0).
charge(atom_69_29,0).
atom_atom_mapping_number(atom_69_29,0).
is_atom(atom_69_30).
atom_number(molecule69,atom_69_30,30).
atom_coordinate_x(atom_69_30,1.1570).
atom_coordinate_y(atom_69_30,-3.6638).
atom_coordinate_z(atom_69_30,0.0000).
atom_symbol(atom_69_30,c).
mass_difference(atom_69_30,0).
charge(atom_69_30,0).
atom_atom_mapping_number(atom_69_30,0).
is_atom(atom_69_31).
atom_number(molecule69,atom_69_31,31).
atom_coordinate_x(atom_69_31,1.1570).
atom_coordinate_y(atom_69_31,-4.9895).
atom_coordinate_z(atom_69_31,0.0000).
atom_symbol(atom_69_31,c).
mass_difference(atom_69_31,0).
charge(atom_69_31,0).
atom_atom_mapping_number(atom_69_31,0).
is_atom(atom_69_32).
atom_number(molecule69,atom_69_32,32).
atom_coordinate_x(atom_69_32,0.0000).
atom_coordinate_y(atom_69_32,-5.6644).
atom_coordinate_z(atom_69_32,0.0000).
atom_symbol(atom_69_32,o).
mass_difference(atom_69_32,0).
charge(atom_69_32,0).
atom_atom_mapping_number(atom_69_32,0).
is_atom(atom_69_33).
atom_number(molecule69,atom_69_33,33).
atom_coordinate_x(atom_69_33,2.3140).
atom_coordinate_y(atom_69_33,-5.6644).
atom_coordinate_z(atom_69_33,0.0000).
atom_symbol(atom_69_33,c).
mass_difference(atom_69_33,0).
charge(atom_69_33,0).
atom_atom_mapping_number(atom_69_33,0).
is_atom(atom_69_34).
atom_number(molecule69,atom_69_34,34).
atom_coordinate_x(atom_69_34,8.1713).
atom_coordinate_y(atom_69_34,-3.4228).
atom_coordinate_z(atom_69_34,0.0000).
atom_symbol(atom_69_34,c).
mass_difference(atom_69_34,0).
charge(atom_69_34,0).
atom_atom_mapping_number(atom_69_34,0).
is_atom(atom_69_35).
atom_number(molecule69,atom_69_35,35).
atom_coordinate_x(atom_69_35,8.9667).
atom_coordinate_y(atom_69_35,-2.3381).
atom_coordinate_z(atom_69_35,0.0000).
atom_symbol(atom_69_35,c).
mass_difference(atom_69_35,0).
charge(atom_69_35,0).
atom_atom_mapping_number(atom_69_35,0).
is_atom(atom_69_36).
atom_number(molecule69,atom_69_36,36).
atom_coordinate_x(atom_69_36,8.1713).
atom_coordinate_y(atom_69_36,-1.2534).
atom_coordinate_z(atom_69_36,0.0000).
atom_symbol(atom_69_36,c).
mass_difference(atom_69_36,0).
charge(atom_69_36,0).
atom_atom_mapping_number(atom_69_36,0).
is_atom(atom_69_37).
atom_number(molecule69,atom_69_37,37).
atom_coordinate_x(atom_69_37,8.6051).
atom_coordinate_y(atom_69_37,0.0000).
atom_coordinate_z(atom_69_37,0.0000).
atom_symbol(atom_69_37,o).
mass_difference(atom_69_37,0).
charge(atom_69_37,0).
atom_atom_mapping_number(atom_69_37,0).
is_atom(atom_69_38).
atom_number(molecule69,atom_69_38,38).
atom_coordinate_x(atom_69_38,6.9179).
atom_coordinate_y(atom_69_38,-0.2892).
atom_coordinate_z(atom_69_38,0.0000).
atom_symbol(atom_69_38,c).
mass_difference(atom_69_38,0).
charge(atom_69_38,0).
atom_atom_mapping_number(atom_69_38,0).
is_atom(atom_69_39).
atom_number(molecule69,atom_69_39,39).
atom_coordinate_x(atom_69_39,5.7609).
atom_coordinate_y(atom_69_39,-2.4586).
atom_coordinate_z(atom_69_39,0.0000).
atom_symbol(atom_69_39,h).
mass_difference(atom_69_39,0).
charge(atom_69_39,0).
atom_atom_mapping_number(atom_69_39,0).
is_atom(atom_69_40).
atom_number(molecule69,atom_69_40,40).
atom_coordinate_x(atom_69_40,4.6039).
atom_coordinate_y(atom_69_40,-4.3869).
atom_coordinate_z(atom_69_40,0.0000).
atom_symbol(atom_69_40,h).
mass_difference(atom_69_40,0).
charge(atom_69_40,0).
atom_atom_mapping_number(atom_69_40,0).
is_atom(atom_69_41).
atom_number(molecule69,atom_69_41,41).
atom_coordinate_x(atom_69_41,6.9902).
atom_coordinate_y(atom_69_41,-4.3869).
atom_coordinate_z(atom_69_41,0.0000).
atom_symbol(atom_69_41,h).
mass_difference(atom_69_41,0).
charge(atom_69_41,0).
atom_atom_mapping_number(atom_69_41,0).
dsstox_rid(molecule69,22376).
dsstox_cid(molecule69,2376).
dsstox_generic_sid(molecule69,22376).
% const2eafda23813c9cd92299996500339bba656b634b19da7361edc92b2d --> 69_NCTRER_v4b
dsstox_fileid(molecule69,const2eafda23813c9cd92299996500339bba656b634b19da7361edc92b2d).
structure_formula(molecule69,c34h55no3).
structure_molecularweight(molecule69,525.8134).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule69,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule69,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule69,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const8bf0b0be0697ea935d4b21af6199f912da0dd28acea558db8d896f42 --> ICI 164384
testsubstance_chemicalname(molecule69,const8bf0b0be0697ea935d4b21af6199f912da0dd28acea558db8d896f42).
% consteb4ef71cedbe1693e7314e93657404715734d3a6fa85d9cd7b4b3983 --> 98007-99-9
testsubstance_casrn(molecule69,consteb4ef71cedbe1693e7314e93657404715734d3a6fa85d9cd7b4b3983).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule69,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule69,stereochem).
% const7270df6dfb818a617eb32feeba7de4866aa22484072b45863b58f295 --> N-butyl-11-[(7alpha,17beta)-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide
structure_chemicalname_iupac(molecule69,const7270df6dfb818a617eb32feeba7de4866aa22484072b45863b58f295).
% const4b1fb3afea002803ddc6e9cc5c807b3886c66a1616e806a2f71f14a1 --> O=C(N(C)CCCC)CCCCCCCCCC[C@H]2[C@@]1([H])[C@@](CC[C@@H]4O)([H])[C@]4(C)CC[C@@]([H])1C(C=CC(O)=C3)=C3C2
structure_smiles(molecule69,const4b1fb3afea002803ddc6e9cc5c807b3886c66a1616e806a2f71f14a1).
% const4b1fb3afea002803ddc6e9cc5c807b3886c66a1616e806a2f71f14a1 --> O=C(N(C)CCCC)CCCCCCCCCC[C@H]2[C@@]1([H])[C@@](CC[C@@H]4O)([H])[C@]4(C)CC[C@@]([H])1C(C=CC(O)=C3)=C3C2
structure_parent_smiles(molecule69,const4b1fb3afea002803ddc6e9cc5c807b3886c66a1616e806a2f71f14a1).
% const42690bb1c4137d91b1abddd197d93a23bf46d81e95988d6ff35ac105 --> InChI=1/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1
structure_inchi(molecule69,const42690bb1c4137d91b1abddd197d93a23bf46d81e95988d6ff35ac105).
% const9f23926cf391845df9c9ba11e67c8fc3a902c283d78911dfa9b0ac84 --> BVVFOLSZMQVDKV-KXQIQQEYBM
structure_inchikey(molecule69,const9f23926cf391845df9c9ba11e67c8fc3a902c283d78911dfa9b0ac84).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule69,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule69,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule69,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule69,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule69,14.45).
log_er_rba(molecule69,1.16).
mean_er_rba_chemclass(molecule69,1.24).
f1_ring(molecule69,1).
f2_aromaticring(molecule69,1).
f3_phenolicring(molecule69,1).
f4_heteroatom(molecule69,0).
f5_phenol3nphenyl(molecule69,0).
f6_otherkeyfeatures(molecule69,1).
logp(molecule69,8.94).
% constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b --> structure modified v4b
note_nctrer(molecule69,constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b).
number_of_atoms(molecule70,23).
number_of_bonds(molecule70,26).
number_of_atom_lists(molecule70,0).
has_binding_with(atom_70_1,atom_70_2).
first_bound_atom(bond1485,atom_70_1).
second_bound_atom(bond1485,atom_70_2).
single_bond(bond1485).
non_stereo_bond(bond1485).
either_ring_or_chain_topology(bond1485).
unmarked(bond1485).
has_binding_with(atom_70_1,atom_70_10).
first_bound_atom(bond1486,atom_70_1).
second_bound_atom(bond1486,atom_70_10).
single_bond(bond1486).
non_stereo_bond(bond1486).
either_ring_or_chain_topology(bond1486).
unmarked(bond1486).
has_binding_with(atom_70_1,atom_70_18).
first_bound_atom(bond1487,atom_70_1).
second_bound_atom(bond1487,atom_70_18).
single_bond(bond1487).
non_stereo_bond(bond1487).
either_ring_or_chain_topology(bond1487).
unmarked(bond1487).
has_binding_with(atom_70_1,atom_70_20).
first_bound_atom(bond1488,atom_70_1).
second_bound_atom(bond1488,atom_70_20).
single_bond(bond1488).
single_bond_up_stereochemistry(bond1488).
either_ring_or_chain_topology(bond1488).
unmarked(bond1488).
has_binding_with(atom_70_2,atom_70_3).
first_bound_atom(bond1489,atom_70_2).
second_bound_atom(bond1489,atom_70_3).
single_bond(bond1489).
non_stereo_bond(bond1489).
either_ring_or_chain_topology(bond1489).
unmarked(bond1489).
has_binding_with(atom_70_2,atom_70_16).
first_bound_atom(bond1490,atom_70_2).
second_bound_atom(bond1490,atom_70_16).
single_bond(bond1490).
non_stereo_bond(bond1490).
either_ring_or_chain_topology(bond1490).
unmarked(bond1490).
has_binding_with(atom_70_2,atom_70_23).
first_bound_atom(bond1491,atom_70_2).
second_bound_atom(bond1491,atom_70_23).
single_bond(bond1491).
single_bond_down_stereochemistry(bond1491).
either_ring_or_chain_topology(bond1491).
unmarked(bond1491).
has_binding_with(atom_70_3,atom_70_4).
first_bound_atom(bond1492,atom_70_3).
second_bound_atom(bond1492,atom_70_4).
single_bond(bond1492).
non_stereo_bond(bond1492).
either_ring_or_chain_topology(bond1492).
unmarked(bond1492).
has_binding_with(atom_70_3,atom_70_8).
first_bound_atom(bond1493,atom_70_3).
second_bound_atom(bond1493,atom_70_8).
single_bond(bond1493).
non_stereo_bond(bond1493).
either_ring_or_chain_topology(bond1493).
unmarked(bond1493).
has_binding_with(atom_70_3,atom_70_21).
first_bound_atom(bond1494,atom_70_3).
second_bound_atom(bond1494,atom_70_21).
single_bond(bond1494).
single_bond_up_stereochemistry(bond1494).
either_ring_or_chain_topology(bond1494).
unmarked(bond1494).
has_binding_with(atom_70_4,atom_70_5).
first_bound_atom(bond1495,atom_70_4).
second_bound_atom(bond1495,atom_70_5).
single_bond(bond1495).
non_stereo_bond(bond1495).
either_ring_or_chain_topology(bond1495).
unmarked(bond1495).
has_binding_with(atom_70_5,atom_70_6).
first_bound_atom(bond1496,atom_70_5).
second_bound_atom(bond1496,atom_70_6).
single_bond(bond1496).
non_stereo_bond(bond1496).
either_ring_or_chain_topology(bond1496).
unmarked(bond1496).
has_binding_with(atom_70_6,atom_70_7).
first_bound_atom(bond1497,atom_70_6).
second_bound_atom(bond1497,atom_70_7).
double_bond(bond1497).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1497).
either_ring_or_chain_topology(bond1497).
unmarked(bond1497).
has_binding_with(atom_70_6,atom_70_15).
first_bound_atom(bond1498,atom_70_6).
second_bound_atom(bond1498,atom_70_15).
single_bond(bond1498).
non_stereo_bond(bond1498).
either_ring_or_chain_topology(bond1498).
unmarked(bond1498).
has_binding_with(atom_70_7,atom_70_8).
first_bound_atom(bond1499,atom_70_7).
second_bound_atom(bond1499,atom_70_8).
single_bond(bond1499).
non_stereo_bond(bond1499).
either_ring_or_chain_topology(bond1499).
unmarked(bond1499).
has_binding_with(atom_70_7,atom_70_11).
first_bound_atom(bond1500,atom_70_7).
second_bound_atom(bond1500,atom_70_11).
single_bond(bond1500).
non_stereo_bond(bond1500).
either_ring_or_chain_topology(bond1500).
unmarked(bond1500).
has_binding_with(atom_70_8,atom_70_9).
first_bound_atom(bond1501,atom_70_8).
second_bound_atom(bond1501,atom_70_9).
single_bond(bond1501).
non_stereo_bond(bond1501).
either_ring_or_chain_topology(bond1501).
unmarked(bond1501).
has_binding_with(atom_70_8,atom_70_22).
first_bound_atom(bond1502,atom_70_8).
second_bound_atom(bond1502,atom_70_22).
single_bond(bond1502).
single_bond_down_stereochemistry(bond1502).
either_ring_or_chain_topology(bond1502).
unmarked(bond1502).
has_binding_with(atom_70_9,atom_70_10).
first_bound_atom(bond1503,atom_70_9).
second_bound_atom(bond1503,atom_70_10).
single_bond(bond1503).
non_stereo_bond(bond1503).
either_ring_or_chain_topology(bond1503).
unmarked(bond1503).
has_binding_with(atom_70_11,atom_70_12).
first_bound_atom(bond1504,atom_70_11).
second_bound_atom(bond1504,atom_70_12).
double_bond(bond1504).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1504).
either_ring_or_chain_topology(bond1504).
unmarked(bond1504).
has_binding_with(atom_70_12,atom_70_13).
first_bound_atom(bond1505,atom_70_12).
second_bound_atom(bond1505,atom_70_13).
single_bond(bond1505).
non_stereo_bond(bond1505).
either_ring_or_chain_topology(bond1505).
unmarked(bond1505).
has_binding_with(atom_70_13,atom_70_14).
first_bound_atom(bond1506,atom_70_13).
second_bound_atom(bond1506,atom_70_14).
single_bond(bond1506).
non_stereo_bond(bond1506).
either_ring_or_chain_topology(bond1506).
unmarked(bond1506).
has_binding_with(atom_70_13,atom_70_15).
first_bound_atom(bond1507,atom_70_13).
second_bound_atom(bond1507,atom_70_15).
double_bond(bond1507).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1507).
either_ring_or_chain_topology(bond1507).
unmarked(bond1507).
has_binding_with(atom_70_16,atom_70_17).
first_bound_atom(bond1508,atom_70_16).
second_bound_atom(bond1508,atom_70_17).
single_bond(bond1508).
non_stereo_bond(bond1508).
either_ring_or_chain_topology(bond1508).
unmarked(bond1508).
has_binding_with(atom_70_17,atom_70_18).
first_bound_atom(bond1509,atom_70_17).
second_bound_atom(bond1509,atom_70_18).
single_bond(bond1509).
non_stereo_bond(bond1509).
either_ring_or_chain_topology(bond1509).
unmarked(bond1509).
has_binding_with(atom_70_18,atom_70_19).
first_bound_atom(bond1510,atom_70_18).
second_bound_atom(bond1510,atom_70_19).
single_bond(bond1510).
single_bond_down_stereochemistry(bond1510).
either_ring_or_chain_topology(bond1510).
unmarked(bond1510).
is_atom(atom_70_1).
atom_number(molecule70,atom_70_1,1).
atom_coordinate_x(atom_70_1,6.9113).
atom_coordinate_y(atom_70_1,-1.6831).
atom_coordinate_z(atom_70_1,0.0000).
atom_symbol(atom_70_1,c).
mass_difference(atom_70_1,0).
charge(atom_70_1,0).
atom_atom_mapping_number(atom_70_1,0).
is_atom(atom_70_2).
atom_number(molecule70,atom_70_2,2).
atom_coordinate_x(atom_70_2,6.9113).
atom_coordinate_y(atom_70_2,-3.0080).
atom_coordinate_z(atom_70_2,0.0000).
atom_symbol(atom_70_2,c).
mass_difference(atom_70_2,0).
charge(atom_70_2,0).
atom_atom_mapping_number(atom_70_2,0).
is_atom(atom_70_3).
atom_number(molecule70,atom_70_3,3).
atom_coordinate_x(atom_70_3,5.7564).
atom_coordinate_y(atom_70_3,-3.6705).
atom_coordinate_z(atom_70_3,0.0000).
atom_symbol(atom_70_3,c).
mass_difference(atom_70_3,0).
charge(atom_70_3,0).
atom_atom_mapping_number(atom_70_3,0).
is_atom(atom_70_4).
atom_number(molecule70,atom_70_4,4).
atom_coordinate_x(atom_70_4,5.7564).
atom_coordinate_y(atom_70_4,-5.0044).
atom_coordinate_z(atom_70_4,0.0000).
atom_symbol(atom_70_4,c).
mass_difference(atom_70_4,0).
charge(atom_70_4,0).
atom_atom_mapping_number(atom_70_4,0).
is_atom(atom_70_5).
atom_number(molecule70,atom_70_5,5).
atom_coordinate_x(atom_70_5,4.6015).
atom_coordinate_y(atom_70_5,-5.6669).
atom_coordinate_z(atom_70_5,0.0000).
atom_symbol(atom_70_5,c).
mass_difference(atom_70_5,0).
charge(atom_70_5,0).
atom_atom_mapping_number(atom_70_5,0).
is_atom(atom_70_6).
atom_number(molecule70,atom_70_6,6).
atom_coordinate_x(atom_70_6,3.4556).
atom_coordinate_y(atom_70_6,-5.0044).
atom_coordinate_z(atom_70_6,0.0000).
atom_symbol(atom_70_6,c).
mass_difference(atom_70_6,0).
charge(atom_70_6,0).
atom_atom_mapping_number(atom_70_6,0).
is_atom(atom_70_7).
atom_number(molecule70,atom_70_7,7).
atom_coordinate_x(atom_70_7,3.4556).
atom_coordinate_y(atom_70_7,-3.6705).
atom_coordinate_z(atom_70_7,0.0000).
atom_symbol(atom_70_7,c).
mass_difference(atom_70_7,0).
charge(atom_70_7,0).
atom_atom_mapping_number(atom_70_7,0).
is_atom(atom_70_8).
atom_number(molecule70,atom_70_8,8).
atom_coordinate_x(atom_70_8,4.6015).
atom_coordinate_y(atom_70_8,-3.0080).
atom_coordinate_z(atom_70_8,0.0000).
atom_symbol(atom_70_8,c).
mass_difference(atom_70_8,0).
charge(atom_70_8,0).
atom_atom_mapping_number(atom_70_8,0).
is_atom(atom_70_9).
atom_number(molecule70,atom_70_9,9).
atom_coordinate_x(atom_70_9,4.6015).
atom_coordinate_y(atom_70_9,-1.6831).
atom_coordinate_z(atom_70_9,0.0000).
atom_symbol(atom_70_9,c).
mass_difference(atom_70_9,0).
charge(atom_70_9,0).
atom_atom_mapping_number(atom_70_9,0).
is_atom(atom_70_10).
atom_number(molecule70,atom_70_10,10).
atom_coordinate_x(atom_70_10,5.7564).
atom_coordinate_y(atom_70_10,-1.0116).
atom_coordinate_z(atom_70_10,0.0000).
atom_symbol(atom_70_10,c).
mass_difference(atom_70_10,0).
charge(atom_70_10,0).
atom_atom_mapping_number(atom_70_10,0).
is_atom(atom_70_11).
atom_number(molecule70,atom_70_11,11).
atom_coordinate_x(atom_70_11,2.3008).
atom_coordinate_y(atom_70_11,-3.0080).
atom_coordinate_z(atom_70_11,0.0000).
atom_symbol(atom_70_11,c).
mass_difference(atom_70_11,0).
charge(atom_70_11,0).
atom_atom_mapping_number(atom_70_11,0).
is_atom(atom_70_12).
atom_number(molecule70,atom_70_12,12).
atom_coordinate_x(atom_70_12,1.1549).
atom_coordinate_y(atom_70_12,-3.6705).
atom_coordinate_z(atom_70_12,0.0000).
atom_symbol(atom_70_12,c).
mass_difference(atom_70_12,0).
charge(atom_70_12,0).
atom_atom_mapping_number(atom_70_12,0).
is_atom(atom_70_13).
atom_number(molecule70,atom_70_13,13).
atom_coordinate_x(atom_70_13,1.1549).
atom_coordinate_y(atom_70_13,-5.0044).
atom_coordinate_z(atom_70_13,0.0000).
atom_symbol(atom_70_13,c).
mass_difference(atom_70_13,0).
charge(atom_70_13,0).
atom_atom_mapping_number(atom_70_13,0).
is_atom(atom_70_14).
atom_number(molecule70,atom_70_14,14).
atom_coordinate_x(atom_70_14,0.0000).
atom_coordinate_y(atom_70_14,-5.6669).
atom_coordinate_z(atom_70_14,0.0000).
atom_symbol(atom_70_14,o).
mass_difference(atom_70_14,0).
charge(atom_70_14,0).
atom_atom_mapping_number(atom_70_14,0).
is_atom(atom_70_15).
atom_number(molecule70,atom_70_15,15).
atom_coordinate_x(atom_70_15,2.3008).
atom_coordinate_y(atom_70_15,-5.6669).
atom_coordinate_z(atom_70_15,0.0000).
atom_symbol(atom_70_15,c).
mass_difference(atom_70_15,0).
charge(atom_70_15,0).
atom_atom_mapping_number(atom_70_15,0).
is_atom(atom_70_16).
atom_number(molecule70,atom_70_16,16).
atom_coordinate_x(atom_70_16,8.1736).
atom_coordinate_y(atom_70_16,-3.4198).
atom_coordinate_z(atom_70_16,0.0000).
atom_symbol(atom_70_16,c).
mass_difference(atom_70_16,0).
charge(atom_70_16,0).
atom_atom_mapping_number(atom_70_16,0).
is_atom(atom_70_17).
atom_number(molecule70,atom_70_17,17).
atom_coordinate_x(atom_70_17,8.9524).
atom_coordinate_y(atom_70_17,-2.3455).
atom_coordinate_z(atom_70_17,0.0000).
atom_symbol(atom_70_17,c).
mass_difference(atom_70_17,0).
charge(atom_70_17,0).
atom_atom_mapping_number(atom_70_17,0).
is_atom(atom_70_18).
atom_number(molecule70,atom_70_18,18).
atom_coordinate_x(atom_70_18,8.1736).
atom_coordinate_y(atom_70_18,-1.2712).
atom_coordinate_z(atom_70_18,0.0000).
atom_symbol(atom_70_18,c).
mass_difference(atom_70_18,0).
charge(atom_70_18,0).
atom_atom_mapping_number(atom_70_18,0).
is_atom(atom_70_19).
atom_number(molecule70,atom_70_19,19).
atom_coordinate_x(atom_70_19,8.5854).
atom_coordinate_y(atom_70_19,0.0000).
atom_coordinate_z(atom_70_19,0.0000).
atom_symbol(atom_70_19,o).
mass_difference(atom_70_19,0).
charge(atom_70_19,0).
atom_atom_mapping_number(atom_70_19,0).
is_atom(atom_70_20).
atom_number(molecule70,atom_70_20,20).
atom_coordinate_x(atom_70_20,6.9113).
atom_coordinate_y(atom_70_20,-0.2865).
atom_coordinate_z(atom_70_20,0.0000).
atom_symbol(atom_70_20,c).
mass_difference(atom_70_20,0).
charge(atom_70_20,0).
atom_atom_mapping_number(atom_70_20,0).
is_atom(atom_70_21).
atom_number(molecule70,atom_70_21,21).
atom_coordinate_x(atom_70_21,5.7564).
atom_coordinate_y(atom_70_21,-2.4798).
atom_coordinate_z(atom_70_21,0.0000).
atom_symbol(atom_70_21,h).
mass_difference(atom_70_21,0).
charge(atom_70_21,0).
atom_atom_mapping_number(atom_70_21,0).
is_atom(atom_70_22).
atom_number(molecule70,atom_70_22,22).
atom_coordinate_x(atom_70_22,4.6015).
atom_coordinate_y(atom_70_22,-4.3777).
atom_coordinate_z(atom_70_22,0.0000).
atom_symbol(atom_70_22,h).
mass_difference(atom_70_22,0).
charge(atom_70_22,0).
atom_atom_mapping_number(atom_70_22,0).
is_atom(atom_70_23).
atom_number(molecule70,atom_70_23,23).
atom_coordinate_x(atom_70_23,6.9739).
atom_coordinate_y(atom_70_23,-4.3777).
atom_coordinate_z(atom_70_23,0.0000).
atom_symbol(atom_70_23,h).
mass_difference(atom_70_23,0).
charge(atom_70_23,0).
atom_atom_mapping_number(atom_70_23,0).
dsstox_rid(molecule70,22377).
dsstox_cid(molecule70,2377).
dsstox_generic_sid(molecule70,22377).
% const9ca0e96a3a71894f029038c5f8fa672994061d7bc0619c3eefb3fd01 --> 70_NCTRER_v4b
dsstox_fileid(molecule70,const9ca0e96a3a71894f029038c5f8fa672994061d7bc0619c3eefb3fd01).
structure_formula(molecule70,c18h24o2).
structure_molecularweight(molecule70,272.382).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule70,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule70,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule70,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constbb903014266d9900101c7977bd8836aa7ce39d6e890ea8c3f232ded6 --> 17alpha estradiol
testsubstance_chemicalname(molecule70,constbb903014266d9900101c7977bd8836aa7ce39d6e890ea8c3f232ded6).
% constfb582ab49647165b9cf8cc04902bab98a829b4d306021df23aaec9ab --> 57-91-0
testsubstance_casrn(molecule70,constfb582ab49647165b9cf8cc04902bab98a829b4d306021df23aaec9ab).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule70,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule70,stereochem).
% const2c8d1456ee40730f821ddf4948f02d74b4baa30c5c96173f74d4ec2a --> (17alpha)-estra-1,3,5(10)-triene-3,17-diol
structure_chemicalname_iupac(molecule70,const2c8d1456ee40730f821ddf4948f02d74b4baa30c5c96173f74d4ec2a).
% const8240d37a513d07b26b71249800ab14219a86ac5c0631b8a20558c872 --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(O)=C4)[H])(CC[C@@H]2O)[H])C
structure_smiles(molecule70,const8240d37a513d07b26b71249800ab14219a86ac5c0631b8a20558c872).
% const8240d37a513d07b26b71249800ab14219a86ac5c0631b8a20558c872 --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(O)=C4)[H])(CC[C@@H]2O)[H])C
structure_parent_smiles(molecule70,const8240d37a513d07b26b71249800ab14219a86ac5c0631b8a20558c872).
% const884edb2c21944ca3e0fb9a2f1452bf4a640625df66f7d9cc6e200b67 --> InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1
structure_inchi(molecule70,const884edb2c21944ca3e0fb9a2f1452bf4a640625df66f7d9cc6e200b67).
% constd1a3b6aad95b086964e571a3df0174b89a75d7fc3c32ad12fe4a8485 --> VOXZDWNPVJITMN-SFFUCWETBJ
structure_inchikey(molecule70,constd1a3b6aad95b086964e571a3df0174b89a75d7fc3c32ad12fe4a8485).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule70,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule70,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule70,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule70,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule70,3.09).
log_er_rba(molecule70,0.49).
mean_er_rba_chemclass(molecule70,1.24).
f1_ring(molecule70,1).
f2_aromaticring(molecule70,1).
f3_phenolicring(molecule70,1).
f4_heteroatom(molecule70,0).
f5_phenol3nphenyl(molecule70,0).
f6_otherkeyfeatures(molecule70,1).
logp(molecule70,3.94).
% const3067498a023c710bcef1241acf804c86b5e9a07e96a16d2d39062171 --> same 2D structure beta form [50-28-2]
note_nctrer(molecule70,const3067498a023c710bcef1241acf804c86b5e9a07e96a16d2d39062171).
number_of_atoms(molecule71,25).
number_of_bonds(molecule71,28).
number_of_atom_lists(molecule71,0).
has_binding_with(atom_71_1,atom_71_2).
first_bound_atom(bond1511,atom_71_1).
second_bound_atom(bond1511,atom_71_2).
single_bond(bond1511).
non_stereo_bond(bond1511).
either_ring_or_chain_topology(bond1511).
unmarked(bond1511).
has_binding_with(atom_71_1,atom_71_10).
first_bound_atom(bond1512,atom_71_1).
second_bound_atom(bond1512,atom_71_10).
single_bond(bond1512).
non_stereo_bond(bond1512).
either_ring_or_chain_topology(bond1512).
unmarked(bond1512).
has_binding_with(atom_71_1,atom_71_18).
first_bound_atom(bond1513,atom_71_1).
second_bound_atom(bond1513,atom_71_18).
single_bond(bond1513).
non_stereo_bond(bond1513).
either_ring_or_chain_topology(bond1513).
unmarked(bond1513).
has_binding_with(atom_71_1,atom_71_20).
first_bound_atom(bond1514,atom_71_1).
second_bound_atom(bond1514,atom_71_20).
single_bond(bond1514).
single_bond_up_stereochemistry(bond1514).
either_ring_or_chain_topology(bond1514).
unmarked(bond1514).
has_binding_with(atom_71_2,atom_71_3).
first_bound_atom(bond1515,atom_71_2).
second_bound_atom(bond1515,atom_71_3).
single_bond(bond1515).
non_stereo_bond(bond1515).
either_ring_or_chain_topology(bond1515).
unmarked(bond1515).
has_binding_with(atom_71_2,atom_71_16).
first_bound_atom(bond1516,atom_71_2).
second_bound_atom(bond1516,atom_71_16).
single_bond(bond1516).
non_stereo_bond(bond1516).
either_ring_or_chain_topology(bond1516).
unmarked(bond1516).
has_binding_with(atom_71_2,atom_71_23).
first_bound_atom(bond1517,atom_71_2).
second_bound_atom(bond1517,atom_71_23).
single_bond(bond1517).
single_bond_down_stereochemistry(bond1517).
either_ring_or_chain_topology(bond1517).
unmarked(bond1517).
has_binding_with(atom_71_3,atom_71_4).
first_bound_atom(bond1518,atom_71_3).
second_bound_atom(bond1518,atom_71_4).
single_bond(bond1518).
non_stereo_bond(bond1518).
either_ring_or_chain_topology(bond1518).
unmarked(bond1518).
has_binding_with(atom_71_3,atom_71_8).
first_bound_atom(bond1519,atom_71_3).
second_bound_atom(bond1519,atom_71_8).
single_bond(bond1519).
non_stereo_bond(bond1519).
either_ring_or_chain_topology(bond1519).
unmarked(bond1519).
has_binding_with(atom_71_3,atom_71_21).
first_bound_atom(bond1520,atom_71_3).
second_bound_atom(bond1520,atom_71_21).
single_bond(bond1520).
single_bond_up_stereochemistry(bond1520).
either_ring_or_chain_topology(bond1520).
unmarked(bond1520).
has_binding_with(atom_71_4,atom_71_5).
first_bound_atom(bond1521,atom_71_4).
second_bound_atom(bond1521,atom_71_5).
single_bond(bond1521).
non_stereo_bond(bond1521).
either_ring_or_chain_topology(bond1521).
unmarked(bond1521).
has_binding_with(atom_71_5,atom_71_6).
first_bound_atom(bond1522,atom_71_5).
second_bound_atom(bond1522,atom_71_6).
single_bond(bond1522).
non_stereo_bond(bond1522).
either_ring_or_chain_topology(bond1522).
unmarked(bond1522).
has_binding_with(atom_71_6,atom_71_7).
first_bound_atom(bond1523,atom_71_6).
second_bound_atom(bond1523,atom_71_7).
single_bond(bond1523).
non_stereo_bond(bond1523).
either_ring_or_chain_topology(bond1523).
unmarked(bond1523).
has_binding_with(atom_71_6,atom_71_15).
first_bound_atom(bond1524,atom_71_6).
second_bound_atom(bond1524,atom_71_15).
single_bond(bond1524).
non_stereo_bond(bond1524).
either_ring_or_chain_topology(bond1524).
unmarked(bond1524).
has_binding_with(atom_71_6,atom_71_25).
first_bound_atom(bond1525,atom_71_6).
second_bound_atom(bond1525,atom_71_25).
single_bond(bond1525).
single_bond_down_stereochemistry(bond1525).
either_ring_or_chain_topology(bond1525).
unmarked(bond1525).
has_binding_with(atom_71_7,atom_71_8).
first_bound_atom(bond1526,atom_71_7).
second_bound_atom(bond1526,atom_71_8).
single_bond(bond1526).
non_stereo_bond(bond1526).
either_ring_or_chain_topology(bond1526).
unmarked(bond1526).
has_binding_with(atom_71_7,atom_71_11).
first_bound_atom(bond1527,atom_71_7).
second_bound_atom(bond1527,atom_71_11).
single_bond(bond1527).
non_stereo_bond(bond1527).
either_ring_or_chain_topology(bond1527).
unmarked(bond1527).
has_binding_with(atom_71_7,atom_71_24).
first_bound_atom(bond1528,atom_71_7).
second_bound_atom(bond1528,atom_71_24).
single_bond(bond1528).
single_bond_up_stereochemistry(bond1528).
either_ring_or_chain_topology(bond1528).
unmarked(bond1528).
has_binding_with(atom_71_8,atom_71_9).
first_bound_atom(bond1529,atom_71_8).
second_bound_atom(bond1529,atom_71_9).
single_bond(bond1529).
non_stereo_bond(bond1529).
either_ring_or_chain_topology(bond1529).
unmarked(bond1529).
has_binding_with(atom_71_8,atom_71_22).
first_bound_atom(bond1530,atom_71_8).
second_bound_atom(bond1530,atom_71_22).
single_bond(bond1530).
single_bond_down_stereochemistry(bond1530).
either_ring_or_chain_topology(bond1530).
unmarked(bond1530).
has_binding_with(atom_71_9,atom_71_10).
first_bound_atom(bond1531,atom_71_9).
second_bound_atom(bond1531,atom_71_10).
single_bond(bond1531).
non_stereo_bond(bond1531).
either_ring_or_chain_topology(bond1531).
unmarked(bond1531).
has_binding_with(atom_71_11,atom_71_12).
first_bound_atom(bond1532,atom_71_11).
second_bound_atom(bond1532,atom_71_12).
single_bond(bond1532).
non_stereo_bond(bond1532).
either_ring_or_chain_topology(bond1532).
unmarked(bond1532).
has_binding_with(atom_71_12,atom_71_13).
first_bound_atom(bond1533,atom_71_12).
second_bound_atom(bond1533,atom_71_13).
single_bond(bond1533).
non_stereo_bond(bond1533).
either_ring_or_chain_topology(bond1533).
unmarked(bond1533).
has_binding_with(atom_71_13,atom_71_14).
first_bound_atom(bond1534,atom_71_13).
second_bound_atom(bond1534,atom_71_14).
single_bond(bond1534).
single_bond_down_stereochemistry(bond1534).
either_ring_or_chain_topology(bond1534).
unmarked(bond1534).
has_binding_with(atom_71_13,atom_71_15).
first_bound_atom(bond1535,atom_71_13).
second_bound_atom(bond1535,atom_71_15).
single_bond(bond1535).
non_stereo_bond(bond1535).
either_ring_or_chain_topology(bond1535).
unmarked(bond1535).
has_binding_with(atom_71_16,atom_71_17).
first_bound_atom(bond1536,atom_71_16).
second_bound_atom(bond1536,atom_71_17).
single_bond(bond1536).
non_stereo_bond(bond1536).
either_ring_or_chain_topology(bond1536).
unmarked(bond1536).
has_binding_with(atom_71_17,atom_71_18).
first_bound_atom(bond1537,atom_71_17).
second_bound_atom(bond1537,atom_71_18).
single_bond(bond1537).
non_stereo_bond(bond1537).
either_ring_or_chain_topology(bond1537).
unmarked(bond1537).
has_binding_with(atom_71_18,atom_71_19).
first_bound_atom(bond1538,atom_71_18).
second_bound_atom(bond1538,atom_71_19).
single_bond(bond1538).
single_bond_up_stereochemistry(bond1538).
either_ring_or_chain_topology(bond1538).
unmarked(bond1538).
is_atom(atom_71_1).
atom_number(molecule71,atom_71_1,1).
atom_coordinate_x(atom_71_1,6.8353).
atom_coordinate_y(atom_71_1,-1.6557).
atom_coordinate_z(atom_71_1,0.0000).
atom_symbol(atom_71_1,c).
mass_difference(atom_71_1,0).
charge(atom_71_1,0).
atom_atom_mapping_number(atom_71_1,0).
is_atom(atom_71_2).
atom_number(molecule71,atom_71_2,2).
atom_coordinate_x(atom_71_2,6.8353).
atom_coordinate_y(atom_71_2,-2.9749).
atom_coordinate_z(atom_71_2,0.0000).
atom_symbol(atom_71_2,c).
mass_difference(atom_71_2,0).
charge(atom_71_2,0).
atom_atom_mapping_number(atom_71_2,0).
is_atom(atom_71_3).
atom_number(molecule71,atom_71_3,3).
atom_coordinate_x(atom_71_3,5.6931).
atom_coordinate_y(atom_71_3,-3.6301).
atom_coordinate_z(atom_71_3,0.0000).
atom_symbol(atom_71_3,c).
mass_difference(atom_71_3,0).
charge(atom_71_3,0).
atom_atom_mapping_number(atom_71_3,0).
is_atom(atom_71_4).
atom_number(molecule71,atom_71_4,4).
atom_coordinate_x(atom_71_4,5.6931).
atom_coordinate_y(atom_71_4,-4.9405).
atom_coordinate_z(atom_71_4,0.0000).
atom_symbol(atom_71_4,c).
mass_difference(atom_71_4,0).
charge(atom_71_4,0).
atom_atom_mapping_number(atom_71_4,0).
is_atom(atom_71_5).
atom_number(molecule71,atom_71_5,5).
atom_coordinate_x(atom_71_5,4.5510).
atom_coordinate_y(atom_71_5,-5.6046).
atom_coordinate_z(atom_71_5,0.0000).
atom_symbol(atom_71_5,c).
mass_difference(atom_71_5,0).
charge(atom_71_5,0).
atom_atom_mapping_number(atom_71_5,0).
is_atom(atom_71_6).
atom_number(molecule71,atom_71_6,6).
atom_coordinate_x(atom_71_6,3.4176).
atom_coordinate_y(atom_71_6,-4.9405).
atom_coordinate_z(atom_71_6,0.0000).
atom_symbol(atom_71_6,c).
mass_difference(atom_71_6,0).
charge(atom_71_6,0).
atom_atom_mapping_number(atom_71_6,0).
is_atom(atom_71_7).
atom_number(molecule71,atom_71_7,7).
atom_coordinate_x(atom_71_7,3.4176).
atom_coordinate_y(atom_71_7,-3.6301).
atom_coordinate_z(atom_71_7,0.0000).
atom_symbol(atom_71_7,c).
mass_difference(atom_71_7,0).
charge(atom_71_7,0).
atom_atom_mapping_number(atom_71_7,0).
is_atom(atom_71_8).
atom_number(molecule71,atom_71_8,8).
atom_coordinate_x(atom_71_8,4.5510).
atom_coordinate_y(atom_71_8,-2.9749).
atom_coordinate_z(atom_71_8,0.0000).
atom_symbol(atom_71_8,c).
mass_difference(atom_71_8,0).
charge(atom_71_8,0).
atom_atom_mapping_number(atom_71_8,0).
is_atom(atom_71_9).
atom_number(molecule71,atom_71_9,9).
atom_coordinate_x(atom_71_9,4.5510).
atom_coordinate_y(atom_71_9,-1.6557).
atom_coordinate_z(atom_71_9,0.0000).
atom_symbol(atom_71_9,c).
mass_difference(atom_71_9,0).
charge(atom_71_9,0).
atom_atom_mapping_number(atom_71_9,0).
is_atom(atom_71_10).
atom_number(molecule71,atom_71_10,10).
atom_coordinate_x(atom_71_10,5.6931).
atom_coordinate_y(atom_71_10,-1.0005).
atom_coordinate_z(atom_71_10,0.0000).
atom_symbol(atom_71_10,c).
mass_difference(atom_71_10,0).
charge(atom_71_10,0).
atom_atom_mapping_number(atom_71_10,0).
is_atom(atom_71_11).
atom_number(molecule71,atom_71_11,11).
atom_coordinate_x(atom_71_11,2.2755).
atom_coordinate_y(atom_71_11,-2.9749).
atom_coordinate_z(atom_71_11,0.0000).
atom_symbol(atom_71_11,c).
mass_difference(atom_71_11,0).
charge(atom_71_11,0).
atom_atom_mapping_number(atom_71_11,0).
is_atom(atom_71_12).
atom_number(molecule71,atom_71_12,12).
atom_coordinate_x(atom_71_12,1.1422).
atom_coordinate_y(atom_71_12,-3.6301).
atom_coordinate_z(atom_71_12,0.0000).
atom_symbol(atom_71_12,c).
mass_difference(atom_71_12,0).
charge(atom_71_12,0).
atom_atom_mapping_number(atom_71_12,0).
is_atom(atom_71_13).
atom_number(molecule71,atom_71_13,13).
atom_coordinate_x(atom_71_13,1.1422).
atom_coordinate_y(atom_71_13,-4.9405).
atom_coordinate_z(atom_71_13,0.0000).
atom_symbol(atom_71_13,c).
mass_difference(atom_71_13,0).
charge(atom_71_13,0).
atom_atom_mapping_number(atom_71_13,0).
is_atom(atom_71_14).
atom_number(molecule71,atom_71_14,14).
atom_coordinate_x(atom_71_14,0.0000).
atom_coordinate_y(atom_71_14,-5.6046).
atom_coordinate_z(atom_71_14,0.0000).
atom_symbol(atom_71_14,o).
mass_difference(atom_71_14,0).
charge(atom_71_14,0).
atom_atom_mapping_number(atom_71_14,0).
is_atom(atom_71_15).
atom_number(molecule71,atom_71_15,15).
atom_coordinate_x(atom_71_15,2.2755).
atom_coordinate_y(atom_71_15,-5.6046).
atom_coordinate_z(atom_71_15,0.0000).
atom_symbol(atom_71_15,c).
mass_difference(atom_71_15,0).
charge(atom_71_15,0).
atom_atom_mapping_number(atom_71_15,0).
is_atom(atom_71_16).
atom_number(molecule71,atom_71_16,16).
atom_coordinate_x(atom_71_16,8.0837).
atom_coordinate_y(atom_71_16,-3.3822).
atom_coordinate_z(atom_71_16,0.0000).
atom_symbol(atom_71_16,c).
mass_difference(atom_71_16,0).
charge(atom_71_16,0).
atom_atom_mapping_number(atom_71_16,0).
is_atom(atom_71_17).
atom_number(molecule71,atom_71_17,17).
atom_coordinate_x(atom_71_17,8.8540).
atom_coordinate_y(atom_71_17,-2.3109).
atom_coordinate_z(atom_71_17,0.0000).
atom_symbol(atom_71_17,c).
mass_difference(atom_71_17,0).
charge(atom_71_17,0).
atom_atom_mapping_number(atom_71_17,0).
is_atom(atom_71_18).
atom_number(molecule71,atom_71_18,18).
atom_coordinate_x(atom_71_18,8.0837).
atom_coordinate_y(atom_71_18,-1.2484).
atom_coordinate_z(atom_71_18,0.0000).
atom_symbol(atom_71_18,c).
mass_difference(atom_71_18,0).
charge(atom_71_18,0).
atom_atom_mapping_number(atom_71_18,0).
is_atom(atom_71_19).
atom_number(molecule71,atom_71_19,19).
atom_coordinate_x(atom_71_19,8.4910).
atom_coordinate_y(atom_71_19,0.0000).
atom_coordinate_z(atom_71_19,0.0000).
atom_symbol(atom_71_19,o).
mass_difference(atom_71_19,0).
charge(atom_71_19,0).
atom_atom_mapping_number(atom_71_19,0).
is_atom(atom_71_20).
atom_number(molecule71,atom_71_20,20).
atom_coordinate_x(atom_71_20,6.8353).
atom_coordinate_y(atom_71_20,-0.2833).
atom_coordinate_z(atom_71_20,0.0000).
atom_symbol(atom_71_20,c).
mass_difference(atom_71_20,0).
charge(atom_71_20,0).
atom_atom_mapping_number(atom_71_20,0).
is_atom(atom_71_21).
atom_number(molecule71,atom_71_21,21).
atom_coordinate_x(atom_71_21,5.6931).
atom_coordinate_y(atom_71_21,-2.4437).
atom_coordinate_z(atom_71_21,0.0000).
atom_symbol(atom_71_21,h).
mass_difference(atom_71_21,0).
charge(atom_71_21,0).
atom_atom_mapping_number(atom_71_21,0).
is_atom(atom_71_22).
atom_number(molecule71,atom_71_22,22).
atom_coordinate_x(atom_71_22,4.5510).
atom_coordinate_y(atom_71_22,-4.3296).
atom_coordinate_z(atom_71_22,0.0000).
atom_symbol(atom_71_22,h).
mass_difference(atom_71_22,0).
charge(atom_71_22,0).
atom_atom_mapping_number(atom_71_22,0).
is_atom(atom_71_23).
atom_number(molecule71,atom_71_23,23).
atom_coordinate_x(atom_71_23,6.8973).
atom_coordinate_y(atom_71_23,-4.3296).
atom_coordinate_z(atom_71_23,0.0000).
atom_symbol(atom_71_23,h).
mass_difference(atom_71_23,0).
charge(atom_71_23,0).
atom_atom_mapping_number(atom_71_23,0).
is_atom(atom_71_24).
atom_number(molecule71,atom_71_24,24).
atom_coordinate_x(atom_71_24,3.4176).
atom_coordinate_y(atom_71_24,-2.1869).
atom_coordinate_z(atom_71_24,0.0000).
atom_symbol(atom_71_24,c).
mass_difference(atom_71_24,0).
charge(atom_71_24,0).
atom_atom_mapping_number(atom_71_24,0).
is_atom(atom_71_25).
atom_number(molecule71,atom_71_25,25).
atom_coordinate_x(atom_71_25,3.4176).
atom_coordinate_y(atom_71_25,-6.5343).
atom_coordinate_z(atom_71_25,0.0000).
atom_symbol(atom_71_25,h).
mass_difference(atom_71_25,0).
charge(atom_71_25,0).
atom_atom_mapping_number(atom_71_25,0).
dsstox_rid(molecule71,22378).
dsstox_cid(molecule71,2378).
dsstox_generic_sid(molecule71,22378).
% constbb2bedfd9d20e3a60d9a0b02afcf0bcbf2ebb1fea40aabd1863afbe1 --> 71_NCTRER_v4b
dsstox_fileid(molecule71,constbb2bedfd9d20e3a60d9a0b02afcf0bcbf2ebb1fea40aabd1863afbe1).
structure_formula(molecule71,c19h32o2).
structure_molecularweight(molecule71,292.4562).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule71,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule71,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule71,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% conste6cf65165f8d45ba60255c29861870985d35f90c4f0088fad8e1ec52 --> 3alpha androstanediol
testsubstance_chemicalname(molecule71,conste6cf65165f8d45ba60255c29861870985d35f90c4f0088fad8e1ec52).
% constd736e7f1868c6cb47ea3f2f756065cdb079a76bc580c24b364230d92 --> 1852-53-5
testsubstance_casrn(molecule71,constd736e7f1868c6cb47ea3f2f756065cdb079a76bc580c24b364230d92).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule71,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule71,stereochem).
% constee315851a7d000c3fd15db8a46debbfd7bfc75cc74519141d047d228 --> (3alpha,5alpha,17beta)-androstane-3,17-diol
structure_chemicalname_iupac(molecule71,constee315851a7d000c3fd15db8a46debbfd7bfc75cc74519141d047d228).
% constafe257b30ceddf577e5e3df670cc849f9b7ab32495afcd37af8f6b11 --> [C@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@@](CC1)3[H])(CC[C@@H](O)C4)C)[H])[H])(CC[C@H]2O)[H])C
structure_smiles(molecule71,constafe257b30ceddf577e5e3df670cc849f9b7ab32495afcd37af8f6b11).
% constafe257b30ceddf577e5e3df670cc849f9b7ab32495afcd37af8f6b11 --> [C@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@@](CC1)3[H])(CC[C@@H](O)C4)C)[H])[H])(CC[C@H]2O)[H])C
structure_parent_smiles(molecule71,constafe257b30ceddf577e5e3df670cc849f9b7ab32495afcd37af8f6b11).
% constc78a96a173244becfc726526df62f58a3b14e374139b9dd9f3ad9d13 --> InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1
structure_inchi(molecule71,constc78a96a173244becfc726526df62f58a3b14e374139b9dd9f3ad9d13).
% const187079027f4febf527ad1782673e7b27de495361b26cf18da3a80294 --> CBMYJHIOYJEBSB-KHOSGYARBM
structure_inchikey(molecule71,const187079027f4febf527ad1782673e7b27de495361b26cf18da3a80294).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule71,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule71,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule71,rat).
% constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430 --> Steroids Without aromatic A ring
chemclass_erb(molecule71,constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430).
er_rba(molecule71,0.0021).
log_er_rba(molecule71,-2.67).
mean_er_rba_chemclass(molecule71,1.24).
f1_ring(molecule71,1).
f2_aromaticring(molecule71,0).
f3_phenolicring(molecule71,0).
f4_heteroatom(molecule71,1).
f5_phenol3nphenyl(molecule71,0).
f6_otherkeyfeatures(molecule71,1).
logp(molecule71,3.98).
% constb7abba09da76d7932abd81af62802fd3a936cd2c36c00599adc9d6e7 --> same 2D structure beta form [571-20-0]
note_nctrer(molecule71,constb7abba09da76d7932abd81af62802fd3a936cd2c36c00599adc9d6e7).
number_of_atoms(molecule72,25).
number_of_bonds(molecule72,28).
number_of_atom_lists(molecule72,0).
has_binding_with(atom_72_1,atom_72_2).
first_bound_atom(bond1539,atom_72_1).
second_bound_atom(bond1539,atom_72_2).
single_bond(bond1539).
non_stereo_bond(bond1539).
either_ring_or_chain_topology(bond1539).
unmarked(bond1539).
has_binding_with(atom_72_1,atom_72_10).
first_bound_atom(bond1540,atom_72_1).
second_bound_atom(bond1540,atom_72_10).
single_bond(bond1540).
non_stereo_bond(bond1540).
either_ring_or_chain_topology(bond1540).
unmarked(bond1540).
has_binding_with(atom_72_1,atom_72_18).
first_bound_atom(bond1541,atom_72_1).
second_bound_atom(bond1541,atom_72_18).
single_bond(bond1541).
non_stereo_bond(bond1541).
either_ring_or_chain_topology(bond1541).
unmarked(bond1541).
has_binding_with(atom_72_1,atom_72_20).
first_bound_atom(bond1542,atom_72_1).
second_bound_atom(bond1542,atom_72_20).
single_bond(bond1542).
single_bond_up_stereochemistry(bond1542).
either_ring_or_chain_topology(bond1542).
unmarked(bond1542).
has_binding_with(atom_72_2,atom_72_3).
first_bound_atom(bond1543,atom_72_2).
second_bound_atom(bond1543,atom_72_3).
single_bond(bond1543).
non_stereo_bond(bond1543).
either_ring_or_chain_topology(bond1543).
unmarked(bond1543).
has_binding_with(atom_72_2,atom_72_16).
first_bound_atom(bond1544,atom_72_2).
second_bound_atom(bond1544,atom_72_16).
single_bond(bond1544).
non_stereo_bond(bond1544).
either_ring_or_chain_topology(bond1544).
unmarked(bond1544).
has_binding_with(atom_72_2,atom_72_23).
first_bound_atom(bond1545,atom_72_2).
second_bound_atom(bond1545,atom_72_23).
single_bond(bond1545).
single_bond_down_stereochemistry(bond1545).
either_ring_or_chain_topology(bond1545).
unmarked(bond1545).
has_binding_with(atom_72_3,atom_72_4).
first_bound_atom(bond1546,atom_72_3).
second_bound_atom(bond1546,atom_72_4).
single_bond(bond1546).
non_stereo_bond(bond1546).
either_ring_or_chain_topology(bond1546).
unmarked(bond1546).
has_binding_with(atom_72_3,atom_72_8).
first_bound_atom(bond1547,atom_72_3).
second_bound_atom(bond1547,atom_72_8).
single_bond(bond1547).
non_stereo_bond(bond1547).
either_ring_or_chain_topology(bond1547).
unmarked(bond1547).
has_binding_with(atom_72_3,atom_72_21).
first_bound_atom(bond1548,atom_72_3).
second_bound_atom(bond1548,atom_72_21).
single_bond(bond1548).
single_bond_up_stereochemistry(bond1548).
either_ring_or_chain_topology(bond1548).
unmarked(bond1548).
has_binding_with(atom_72_4,atom_72_5).
first_bound_atom(bond1549,atom_72_4).
second_bound_atom(bond1549,atom_72_5).
single_bond(bond1549).
non_stereo_bond(bond1549).
either_ring_or_chain_topology(bond1549).
unmarked(bond1549).
has_binding_with(atom_72_5,atom_72_6).
first_bound_atom(bond1550,atom_72_5).
second_bound_atom(bond1550,atom_72_6).
single_bond(bond1550).
non_stereo_bond(bond1550).
either_ring_or_chain_topology(bond1550).
unmarked(bond1550).
has_binding_with(atom_72_6,atom_72_7).
first_bound_atom(bond1551,atom_72_6).
second_bound_atom(bond1551,atom_72_7).
single_bond(bond1551).
non_stereo_bond(bond1551).
either_ring_or_chain_topology(bond1551).
unmarked(bond1551).
has_binding_with(atom_72_6,atom_72_15).
first_bound_atom(bond1552,atom_72_6).
second_bound_atom(bond1552,atom_72_15).
single_bond(bond1552).
non_stereo_bond(bond1552).
either_ring_or_chain_topology(bond1552).
unmarked(bond1552).
has_binding_with(atom_72_6,atom_72_25).
first_bound_atom(bond1553,atom_72_6).
second_bound_atom(bond1553,atom_72_25).
single_bond(bond1553).
single_bond_down_stereochemistry(bond1553).
either_ring_or_chain_topology(bond1553).
unmarked(bond1553).
has_binding_with(atom_72_7,atom_72_8).
first_bound_atom(bond1554,atom_72_7).
second_bound_atom(bond1554,atom_72_8).
single_bond(bond1554).
non_stereo_bond(bond1554).
either_ring_or_chain_topology(bond1554).
unmarked(bond1554).
has_binding_with(atom_72_7,atom_72_11).
first_bound_atom(bond1555,atom_72_7).
second_bound_atom(bond1555,atom_72_11).
single_bond(bond1555).
non_stereo_bond(bond1555).
either_ring_or_chain_topology(bond1555).
unmarked(bond1555).
has_binding_with(atom_72_7,atom_72_24).
first_bound_atom(bond1556,atom_72_7).
second_bound_atom(bond1556,atom_72_24).
single_bond(bond1556).
single_bond_up_stereochemistry(bond1556).
either_ring_or_chain_topology(bond1556).
unmarked(bond1556).
has_binding_with(atom_72_8,atom_72_9).
first_bound_atom(bond1557,atom_72_8).
second_bound_atom(bond1557,atom_72_9).
single_bond(bond1557).
non_stereo_bond(bond1557).
either_ring_or_chain_topology(bond1557).
unmarked(bond1557).
has_binding_with(atom_72_8,atom_72_22).
first_bound_atom(bond1558,atom_72_8).
second_bound_atom(bond1558,atom_72_22).
single_bond(bond1558).
single_bond_down_stereochemistry(bond1558).
either_ring_or_chain_topology(bond1558).
unmarked(bond1558).
has_binding_with(atom_72_9,atom_72_10).
first_bound_atom(bond1559,atom_72_9).
second_bound_atom(bond1559,atom_72_10).
single_bond(bond1559).
non_stereo_bond(bond1559).
either_ring_or_chain_topology(bond1559).
unmarked(bond1559).
has_binding_with(atom_72_11,atom_72_12).
first_bound_atom(bond1560,atom_72_11).
second_bound_atom(bond1560,atom_72_12).
single_bond(bond1560).
non_stereo_bond(bond1560).
either_ring_or_chain_topology(bond1560).
unmarked(bond1560).
has_binding_with(atom_72_12,atom_72_13).
first_bound_atom(bond1561,atom_72_12).
second_bound_atom(bond1561,atom_72_13).
single_bond(bond1561).
non_stereo_bond(bond1561).
either_ring_or_chain_topology(bond1561).
unmarked(bond1561).
has_binding_with(atom_72_13,atom_72_14).
first_bound_atom(bond1562,atom_72_13).
second_bound_atom(bond1562,atom_72_14).
single_bond(bond1562).
single_bond_up_stereochemistry(bond1562).
either_ring_or_chain_topology(bond1562).
unmarked(bond1562).
has_binding_with(atom_72_13,atom_72_15).
first_bound_atom(bond1563,atom_72_13).
second_bound_atom(bond1563,atom_72_15).
single_bond(bond1563).
non_stereo_bond(bond1563).
either_ring_or_chain_topology(bond1563).
unmarked(bond1563).
has_binding_with(atom_72_16,atom_72_17).
first_bound_atom(bond1564,atom_72_16).
second_bound_atom(bond1564,atom_72_17).
single_bond(bond1564).
non_stereo_bond(bond1564).
either_ring_or_chain_topology(bond1564).
unmarked(bond1564).
has_binding_with(atom_72_17,atom_72_18).
first_bound_atom(bond1565,atom_72_17).
second_bound_atom(bond1565,atom_72_18).
single_bond(bond1565).
non_stereo_bond(bond1565).
either_ring_or_chain_topology(bond1565).
unmarked(bond1565).
has_binding_with(atom_72_18,atom_72_19).
first_bound_atom(bond1566,atom_72_18).
second_bound_atom(bond1566,atom_72_19).
single_bond(bond1566).
single_bond_up_stereochemistry(bond1566).
either_ring_or_chain_topology(bond1566).
unmarked(bond1566).
is_atom(atom_72_1).
atom_number(molecule72,atom_72_1,1).
atom_coordinate_x(atom_72_1,6.8353).
atom_coordinate_y(atom_72_1,-1.6557).
atom_coordinate_z(atom_72_1,0.0000).
atom_symbol(atom_72_1,c).
mass_difference(atom_72_1,0).
charge(atom_72_1,0).
atom_atom_mapping_number(atom_72_1,0).
is_atom(atom_72_2).
atom_number(molecule72,atom_72_2,2).
atom_coordinate_x(atom_72_2,6.8353).
atom_coordinate_y(atom_72_2,-2.9749).
atom_coordinate_z(atom_72_2,0.0000).
atom_symbol(atom_72_2,c).
mass_difference(atom_72_2,0).
charge(atom_72_2,0).
atom_atom_mapping_number(atom_72_2,0).
is_atom(atom_72_3).
atom_number(molecule72,atom_72_3,3).
atom_coordinate_x(atom_72_3,5.6931).
atom_coordinate_y(atom_72_3,-3.6301).
atom_coordinate_z(atom_72_3,0.0000).
atom_symbol(atom_72_3,c).
mass_difference(atom_72_3,0).
charge(atom_72_3,0).
atom_atom_mapping_number(atom_72_3,0).
is_atom(atom_72_4).
atom_number(molecule72,atom_72_4,4).
atom_coordinate_x(atom_72_4,5.6931).
atom_coordinate_y(atom_72_4,-4.9405).
atom_coordinate_z(atom_72_4,0.0000).
atom_symbol(atom_72_4,c).
mass_difference(atom_72_4,0).
charge(atom_72_4,0).
atom_atom_mapping_number(atom_72_4,0).
is_atom(atom_72_5).
atom_number(molecule72,atom_72_5,5).
atom_coordinate_x(atom_72_5,4.5510).
atom_coordinate_y(atom_72_5,-5.6046).
atom_coordinate_z(atom_72_5,0.0000).
atom_symbol(atom_72_5,c).
mass_difference(atom_72_5,0).
charge(atom_72_5,0).
atom_atom_mapping_number(atom_72_5,0).
is_atom(atom_72_6).
atom_number(molecule72,atom_72_6,6).
atom_coordinate_x(atom_72_6,3.4176).
atom_coordinate_y(atom_72_6,-4.9405).
atom_coordinate_z(atom_72_6,0.0000).
atom_symbol(atom_72_6,c).
mass_difference(atom_72_6,0).
charge(atom_72_6,0).
atom_atom_mapping_number(atom_72_6,0).
is_atom(atom_72_7).
atom_number(molecule72,atom_72_7,7).
atom_coordinate_x(atom_72_7,3.4176).
atom_coordinate_y(atom_72_7,-3.6301).
atom_coordinate_z(atom_72_7,0.0000).
atom_symbol(atom_72_7,c).
mass_difference(atom_72_7,0).
charge(atom_72_7,0).
atom_atom_mapping_number(atom_72_7,0).
is_atom(atom_72_8).
atom_number(molecule72,atom_72_8,8).
atom_coordinate_x(atom_72_8,4.5510).
atom_coordinate_y(atom_72_8,-2.9749).
atom_coordinate_z(atom_72_8,0.0000).
atom_symbol(atom_72_8,c).
mass_difference(atom_72_8,0).
charge(atom_72_8,0).
atom_atom_mapping_number(atom_72_8,0).
is_atom(atom_72_9).
atom_number(molecule72,atom_72_9,9).
atom_coordinate_x(atom_72_9,4.5510).
atom_coordinate_y(atom_72_9,-1.6557).
atom_coordinate_z(atom_72_9,0.0000).
atom_symbol(atom_72_9,c).
mass_difference(atom_72_9,0).
charge(atom_72_9,0).
atom_atom_mapping_number(atom_72_9,0).
is_atom(atom_72_10).
atom_number(molecule72,atom_72_10,10).
atom_coordinate_x(atom_72_10,5.6931).
atom_coordinate_y(atom_72_10,-1.0005).
atom_coordinate_z(atom_72_10,0.0000).
atom_symbol(atom_72_10,c).
mass_difference(atom_72_10,0).
charge(atom_72_10,0).
atom_atom_mapping_number(atom_72_10,0).
is_atom(atom_72_11).
atom_number(molecule72,atom_72_11,11).
atom_coordinate_x(atom_72_11,2.2755).
atom_coordinate_y(atom_72_11,-2.9749).
atom_coordinate_z(atom_72_11,0.0000).
atom_symbol(atom_72_11,c).
mass_difference(atom_72_11,0).
charge(atom_72_11,0).
atom_atom_mapping_number(atom_72_11,0).
is_atom(atom_72_12).
atom_number(molecule72,atom_72_12,12).
atom_coordinate_x(atom_72_12,1.1422).
atom_coordinate_y(atom_72_12,-3.6301).
atom_coordinate_z(atom_72_12,0.0000).
atom_symbol(atom_72_12,c).
mass_difference(atom_72_12,0).
charge(atom_72_12,0).
atom_atom_mapping_number(atom_72_12,0).
is_atom(atom_72_13).
atom_number(molecule72,atom_72_13,13).
atom_coordinate_x(atom_72_13,1.1422).
atom_coordinate_y(atom_72_13,-4.9405).
atom_coordinate_z(atom_72_13,0.0000).
atom_symbol(atom_72_13,c).
mass_difference(atom_72_13,0).
charge(atom_72_13,0).
atom_atom_mapping_number(atom_72_13,0).
is_atom(atom_72_14).
atom_number(molecule72,atom_72_14,14).
atom_coordinate_x(atom_72_14,0.0000).
atom_coordinate_y(atom_72_14,-5.6046).
atom_coordinate_z(atom_72_14,0.0000).
atom_symbol(atom_72_14,o).
mass_difference(atom_72_14,0).
charge(atom_72_14,0).
atom_atom_mapping_number(atom_72_14,0).
is_atom(atom_72_15).
atom_number(molecule72,atom_72_15,15).
atom_coordinate_x(atom_72_15,2.2755).
atom_coordinate_y(atom_72_15,-5.6046).
atom_coordinate_z(atom_72_15,0.0000).
atom_symbol(atom_72_15,c).
mass_difference(atom_72_15,0).
charge(atom_72_15,0).
atom_atom_mapping_number(atom_72_15,0).
is_atom(atom_72_16).
atom_number(molecule72,atom_72_16,16).
atom_coordinate_x(atom_72_16,8.0837).
atom_coordinate_y(atom_72_16,-3.3822).
atom_coordinate_z(atom_72_16,0.0000).
atom_symbol(atom_72_16,c).
mass_difference(atom_72_16,0).
charge(atom_72_16,0).
atom_atom_mapping_number(atom_72_16,0).
is_atom(atom_72_17).
atom_number(molecule72,atom_72_17,17).
atom_coordinate_x(atom_72_17,8.8540).
atom_coordinate_y(atom_72_17,-2.3109).
atom_coordinate_z(atom_72_17,0.0000).
atom_symbol(atom_72_17,c).
mass_difference(atom_72_17,0).
charge(atom_72_17,0).
atom_atom_mapping_number(atom_72_17,0).
is_atom(atom_72_18).
atom_number(molecule72,atom_72_18,18).
atom_coordinate_x(atom_72_18,8.0837).
atom_coordinate_y(atom_72_18,-1.2484).
atom_coordinate_z(atom_72_18,0.0000).
atom_symbol(atom_72_18,c).
mass_difference(atom_72_18,0).
charge(atom_72_18,0).
atom_atom_mapping_number(atom_72_18,0).
is_atom(atom_72_19).
atom_number(molecule72,atom_72_19,19).
atom_coordinate_x(atom_72_19,8.4910).
atom_coordinate_y(atom_72_19,0.0000).
atom_coordinate_z(atom_72_19,0.0000).
atom_symbol(atom_72_19,o).
mass_difference(atom_72_19,0).
charge(atom_72_19,0).
atom_atom_mapping_number(atom_72_19,0).
is_atom(atom_72_20).
atom_number(molecule72,atom_72_20,20).
atom_coordinate_x(atom_72_20,6.8353).
atom_coordinate_y(atom_72_20,-0.2833).
atom_coordinate_z(atom_72_20,0.0000).
atom_symbol(atom_72_20,c).
mass_difference(atom_72_20,0).
charge(atom_72_20,0).
atom_atom_mapping_number(atom_72_20,0).
is_atom(atom_72_21).
atom_number(molecule72,atom_72_21,21).
atom_coordinate_x(atom_72_21,5.6931).
atom_coordinate_y(atom_72_21,-2.4437).
atom_coordinate_z(atom_72_21,0.0000).
atom_symbol(atom_72_21,h).
mass_difference(atom_72_21,0).
charge(atom_72_21,0).
atom_atom_mapping_number(atom_72_21,0).
is_atom(atom_72_22).
atom_number(molecule72,atom_72_22,22).
atom_coordinate_x(atom_72_22,4.5510).
atom_coordinate_y(atom_72_22,-4.3296).
atom_coordinate_z(atom_72_22,0.0000).
atom_symbol(atom_72_22,h).
mass_difference(atom_72_22,0).
charge(atom_72_22,0).
atom_atom_mapping_number(atom_72_22,0).
is_atom(atom_72_23).
atom_number(molecule72,atom_72_23,23).
atom_coordinate_x(atom_72_23,6.8973).
atom_coordinate_y(atom_72_23,-4.3296).
atom_coordinate_z(atom_72_23,0.0000).
atom_symbol(atom_72_23,h).
mass_difference(atom_72_23,0).
charge(atom_72_23,0).
atom_atom_mapping_number(atom_72_23,0).
is_atom(atom_72_24).
atom_number(molecule72,atom_72_24,24).
atom_coordinate_x(atom_72_24,3.4176).
atom_coordinate_y(atom_72_24,-2.1869).
atom_coordinate_z(atom_72_24,0.0000).
atom_symbol(atom_72_24,c).
mass_difference(atom_72_24,0).
charge(atom_72_24,0).
atom_atom_mapping_number(atom_72_24,0).
is_atom(atom_72_25).
atom_number(molecule72,atom_72_25,25).
atom_coordinate_x(atom_72_25,3.4176).
atom_coordinate_y(atom_72_25,-6.5343).
atom_coordinate_z(atom_72_25,0.0000).
atom_symbol(atom_72_25,h).
mass_difference(atom_72_25,0).
charge(atom_72_25,0).
atom_atom_mapping_number(atom_72_25,0).
dsstox_rid(molecule72,22379).
dsstox_cid(molecule72,2379).
dsstox_generic_sid(molecule72,22379).
% constc6ec214828526e135a44af88c4ca768c72fb58eda8461ebbb797c270 --> 72_NCTRER_v4b
dsstox_fileid(molecule72,constc6ec214828526e135a44af88c4ca768c72fb58eda8461ebbb797c270).
structure_formula(molecule72,c19h32o2).
structure_molecularweight(molecule72,292.4562).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule72,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule72,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule72,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const0ed454a168cd0b4f82eaab5cc9b9090374a66858f40025da8dbdb19f --> 3beta androstanediol
testsubstance_chemicalname(molecule72,const0ed454a168cd0b4f82eaab5cc9b9090374a66858f40025da8dbdb19f).
% const689397025ea7d3ee772b9d600019cabf5f7235eb59b6c0fbc5433065 --> 571-20-0
testsubstance_casrn(molecule72,const689397025ea7d3ee772b9d600019cabf5f7235eb59b6c0fbc5433065).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule72,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule72,stereochem).
% constede4a0a625856992566a53a457e968f091448f3e46921666bc106d53 --> (3beta,5alpha,17beta)-androstane-3,17-diol
structure_chemicalname_iupac(molecule72,constede4a0a625856992566a53a457e968f091448f3e46921666bc106d53).
% const7d3f7a0f68a841caab9e26667e69e19c3ddfda4fe372e539caf908bd --> [H][C@@]1(CC4)[C@]([C@]3(C)[C@]4([H])C[C@@H](O)CC3)([H])CC[C@@]2(C)[C@]([H])1CC[C@@H]2O
structure_smiles(molecule72,const7d3f7a0f68a841caab9e26667e69e19c3ddfda4fe372e539caf908bd).
% const7d3f7a0f68a841caab9e26667e69e19c3ddfda4fe372e539caf908bd --> [H][C@@]1(CC4)[C@]([C@]3(C)[C@]4([H])C[C@@H](O)CC3)([H])CC[C@@]2(C)[C@]([H])1CC[C@@H]2O
structure_parent_smiles(molecule72,const7d3f7a0f68a841caab9e26667e69e19c3ddfda4fe372e539caf908bd).
% constd92fe886b3d1c7867fe48d8f586e059d65f9d69fbe1db8e107c42618 --> InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
structure_inchi(molecule72,constd92fe886b3d1c7867fe48d8f586e059d65f9d69fbe1db8e107c42618).
% const54002773211929f8da0c46738cfb39a4f19f6c7e3d3896e54b43854b --> CBMYJHIOYJEBSB-YSZCXEEOBK
structure_inchikey(molecule72,const54002773211929f8da0c46738cfb39a4f19f6c7e3d3896e54b43854b).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule72,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule72,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule72,rat).
% constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430 --> Steroids Without aromatic A ring
chemclass_erb(molecule72,constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430).
er_rba(molecule72,0.12).
log_er_rba(molecule72,-0.92).
mean_er_rba_chemclass(molecule72,1.24).
f1_ring(molecule72,1).
f2_aromaticring(molecule72,0).
f3_phenolicring(molecule72,0).
f4_heteroatom(molecule72,1).
f5_phenol3nphenyl(molecule72,0).
f6_otherkeyfeatures(molecule72,1).
logp(molecule72,3.98).
% const25ebcfcf6630d7bec3c5762f960957e37056ee74a20e8ec2a62fe86b --> same 2D structure alpha form [1852-53-5]
note_nctrer(molecule72,const25ebcfcf6630d7bec3c5762f960957e37056ee74a20e8ec2a62fe86b).
number_of_atoms(molecule73,23).
number_of_bonds(molecule73,24).
number_of_atom_lists(molecule73,0).
has_binding_with(atom_73_1,atom_73_2).
first_bound_atom(bond1567,atom_73_1).
second_bound_atom(bond1567,atom_73_2).
double_bond(bond1567).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1567).
either_ring_or_chain_topology(bond1567).
unmarked(bond1567).
has_binding_with(atom_73_1,atom_73_6).
first_bound_atom(bond1568,atom_73_1).
second_bound_atom(bond1568,atom_73_6).
single_bond(bond1568).
non_stereo_bond(bond1568).
either_ring_or_chain_topology(bond1568).
unmarked(bond1568).
has_binding_with(atom_73_1,atom_73_14).
first_bound_atom(bond1569,atom_73_1).
second_bound_atom(bond1569,atom_73_14).
single_bond(bond1569).
non_stereo_bond(bond1569).
either_ring_or_chain_topology(bond1569).
unmarked(bond1569).
has_binding_with(atom_73_2,atom_73_3).
first_bound_atom(bond1570,atom_73_2).
second_bound_atom(bond1570,atom_73_3).
single_bond(bond1570).
non_stereo_bond(bond1570).
either_ring_or_chain_topology(bond1570).
unmarked(bond1570).
has_binding_with(atom_73_2,atom_73_7).
first_bound_atom(bond1571,atom_73_2).
second_bound_atom(bond1571,atom_73_7).
single_bond(bond1571).
non_stereo_bond(bond1571).
either_ring_or_chain_topology(bond1571).
unmarked(bond1571).
has_binding_with(atom_73_3,atom_73_4).
first_bound_atom(bond1572,atom_73_3).
second_bound_atom(bond1572,atom_73_4).
double_bond(bond1572).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1572).
either_ring_or_chain_topology(bond1572).
unmarked(bond1572).
has_binding_with(atom_73_4,atom_73_5).
first_bound_atom(bond1573,atom_73_4).
second_bound_atom(bond1573,atom_73_5).
single_bond(bond1573).
non_stereo_bond(bond1573).
either_ring_or_chain_topology(bond1573).
unmarked(bond1573).
has_binding_with(atom_73_5,atom_73_6).
first_bound_atom(bond1574,atom_73_5).
second_bound_atom(bond1574,atom_73_6).
double_bond(bond1574).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1574).
either_ring_or_chain_topology(bond1574).
unmarked(bond1574).
has_binding_with(atom_73_7,atom_73_8).
first_bound_atom(bond1575,atom_73_7).
second_bound_atom(bond1575,atom_73_8).
single_bond(bond1575).
non_stereo_bond(bond1575).
either_ring_or_chain_topology(bond1575).
unmarked(bond1575).
has_binding_with(atom_73_7,atom_73_13).
first_bound_atom(bond1576,atom_73_7).
second_bound_atom(bond1576,atom_73_13).
double_bond(bond1576).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1576).
either_ring_or_chain_topology(bond1576).
unmarked(bond1576).
has_binding_with(atom_73_8,atom_73_9).
first_bound_atom(bond1577,atom_73_8).
second_bound_atom(bond1577,atom_73_9).
single_bond(bond1577).
non_stereo_bond(bond1577).
either_ring_or_chain_topology(bond1577).
unmarked(bond1577).
has_binding_with(atom_73_9,atom_73_10).
first_bound_atom(bond1578,atom_73_9).
second_bound_atom(bond1578,atom_73_10).
single_bond(bond1578).
non_stereo_bond(bond1578).
either_ring_or_chain_topology(bond1578).
unmarked(bond1578).
has_binding_with(atom_73_10,atom_73_11).
first_bound_atom(bond1579,atom_73_10).
second_bound_atom(bond1579,atom_73_11).
single_bond(bond1579).
non_stereo_bond(bond1579).
either_ring_or_chain_topology(bond1579).
unmarked(bond1579).
has_binding_with(atom_73_11,atom_73_12).
first_bound_atom(bond1580,atom_73_11).
second_bound_atom(bond1580,atom_73_12).
single_bond(bond1580).
non_stereo_bond(bond1580).
either_ring_or_chain_topology(bond1580).
unmarked(bond1580).
has_binding_with(atom_73_14,atom_73_15).
first_bound_atom(bond1581,atom_73_14).
second_bound_atom(bond1581,atom_73_15).
single_bond(bond1581).
non_stereo_bond(bond1581).
either_ring_or_chain_topology(bond1581).
unmarked(bond1581).
has_binding_with(atom_73_14,atom_73_23).
first_bound_atom(bond1582,atom_73_14).
second_bound_atom(bond1582,atom_73_23).
double_bond(bond1582).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1582).
either_ring_or_chain_topology(bond1582).
unmarked(bond1582).
has_binding_with(atom_73_15,atom_73_16).
first_bound_atom(bond1583,atom_73_15).
second_bound_atom(bond1583,atom_73_16).
single_bond(bond1583).
non_stereo_bond(bond1583).
either_ring_or_chain_topology(bond1583).
unmarked(bond1583).
has_binding_with(atom_73_16,atom_73_17).
first_bound_atom(bond1584,atom_73_16).
second_bound_atom(bond1584,atom_73_17).
single_bond(bond1584).
non_stereo_bond(bond1584).
either_ring_or_chain_topology(bond1584).
unmarked(bond1584).
has_binding_with(atom_73_17,atom_73_18).
first_bound_atom(bond1585,atom_73_17).
second_bound_atom(bond1585,atom_73_18).
double_bond(bond1585).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1585).
either_ring_or_chain_topology(bond1585).
unmarked(bond1585).
has_binding_with(atom_73_17,atom_73_22).
first_bound_atom(bond1586,atom_73_17).
second_bound_atom(bond1586,atom_73_22).
single_bond(bond1586).
non_stereo_bond(bond1586).
either_ring_or_chain_topology(bond1586).
unmarked(bond1586).
has_binding_with(atom_73_18,atom_73_19).
first_bound_atom(bond1587,atom_73_18).
second_bound_atom(bond1587,atom_73_19).
single_bond(bond1587).
non_stereo_bond(bond1587).
either_ring_or_chain_topology(bond1587).
unmarked(bond1587).
has_binding_with(atom_73_19,atom_73_20).
first_bound_atom(bond1588,atom_73_19).
second_bound_atom(bond1588,atom_73_20).
double_bond(bond1588).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1588).
either_ring_or_chain_topology(bond1588).
unmarked(bond1588).
has_binding_with(atom_73_20,atom_73_21).
first_bound_atom(bond1589,atom_73_20).
second_bound_atom(bond1589,atom_73_21).
single_bond(bond1589).
non_stereo_bond(bond1589).
either_ring_or_chain_topology(bond1589).
unmarked(bond1589).
has_binding_with(atom_73_21,atom_73_22).
first_bound_atom(bond1590,atom_73_21).
second_bound_atom(bond1590,atom_73_22).
double_bond(bond1590).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1590).
either_ring_or_chain_topology(bond1590).
unmarked(bond1590).
is_atom(atom_73_1).
atom_number(molecule73,atom_73_1,1).
atom_coordinate_x(atom_73_1,5.3142).
atom_coordinate_y(atom_73_1,-2.2980).
atom_coordinate_z(atom_73_1,0.0000).
atom_symbol(atom_73_1,c).
mass_difference(atom_73_1,0).
charge(atom_73_1,0).
atom_atom_mapping_number(atom_73_1,0).
is_atom(atom_73_2).
atom_number(molecule73,atom_73_2,2).
atom_coordinate_x(atom_73_2,3.9856).
atom_coordinate_y(atom_73_2,-2.2980).
atom_coordinate_z(atom_73_2,0.0000).
atom_symbol(atom_73_2,c).
mass_difference(atom_73_2,0).
charge(atom_73_2,0).
atom_atom_mapping_number(atom_73_2,0).
is_atom(atom_73_3).
atom_number(molecule73,atom_73_3,3).
atom_coordinate_x(atom_73_3,3.3273).
atom_coordinate_y(atom_73_3,-1.1490).
atom_coordinate_z(atom_73_3,0.0000).
atom_symbol(atom_73_3,c).
mass_difference(atom_73_3,0).
charge(atom_73_3,0).
atom_atom_mapping_number(atom_73_3,0).
is_atom(atom_73_4).
atom_number(molecule73,atom_73_4,4).
atom_coordinate_x(atom_73_4,3.9856).
atom_coordinate_y(atom_73_4,0.0000).
atom_coordinate_z(atom_73_4,0.0000).
atom_symbol(atom_73_4,c).
mass_difference(atom_73_4,0).
charge(atom_73_4,0).
atom_atom_mapping_number(atom_73_4,0).
is_atom(atom_73_5).
atom_number(molecule73,atom_73_5,5).
atom_coordinate_x(atom_73_5,5.3142).
atom_coordinate_y(atom_73_5,0.0000).
atom_coordinate_z(atom_73_5,0.0000).
atom_symbol(atom_73_5,c).
mass_difference(atom_73_5,0).
charge(atom_73_5,0).
atom_atom_mapping_number(atom_73_5,0).
is_atom(atom_73_6).
atom_number(molecule73,atom_73_6,6).
atom_coordinate_x(atom_73_6,5.9844).
atom_coordinate_y(atom_73_6,-1.1490).
atom_coordinate_z(atom_73_6,0.0000).
atom_symbol(atom_73_6,c).
mass_difference(atom_73_6,0).
charge(atom_73_6,0).
atom_atom_mapping_number(atom_73_6,0).
is_atom(atom_73_7).
atom_number(molecule73,atom_73_7,7).
atom_coordinate_x(atom_73_7,3.3273).
atom_coordinate_y(atom_73_7,-3.4470).
atom_coordinate_z(atom_73_7,0.0000).
atom_symbol(atom_73_7,c).
mass_difference(atom_73_7,0).
charge(atom_73_7,0).
atom_atom_mapping_number(atom_73_7,0).
is_atom(atom_73_8).
atom_number(molecule73,atom_73_8,8).
atom_coordinate_x(atom_73_8,3.9856).
atom_coordinate_y(atom_73_8,-4.6080).
atom_coordinate_z(atom_73_8,0.0000).
atom_symbol(atom_73_8,o).
mass_difference(atom_73_8,0).
charge(atom_73_8,0).
atom_atom_mapping_number(atom_73_8,0).
is_atom(atom_73_9).
atom_number(molecule73,atom_73_9,9).
atom_coordinate_x(atom_73_9,3.3273).
atom_coordinate_y(atom_73_9,-5.7570).
atom_coordinate_z(atom_73_9,0.0000).
atom_symbol(atom_73_9,c).
mass_difference(atom_73_9,0).
charge(atom_73_9,0).
atom_atom_mapping_number(atom_73_9,0).
is_atom(atom_73_10).
atom_number(molecule73,atom_73_10,10).
atom_coordinate_x(atom_73_10,1.9988).
atom_coordinate_y(atom_73_10,-5.7570).
atom_coordinate_z(atom_73_10,0.0000).
atom_symbol(atom_73_10,c).
mass_difference(atom_73_10,0).
charge(atom_73_10,0).
atom_atom_mapping_number(atom_73_10,0).
is_atom(atom_73_11).
atom_number(molecule73,atom_73_11,11).
atom_coordinate_x(atom_73_11,1.3285).
atom_coordinate_y(atom_73_11,-6.9060).
atom_coordinate_z(atom_73_11,0.0000).
atom_symbol(atom_73_11,c).
mass_difference(atom_73_11,0).
charge(atom_73_11,0).
atom_atom_mapping_number(atom_73_11,0).
is_atom(atom_73_12).
atom_number(molecule73,atom_73_12,12).
atom_coordinate_x(atom_73_12,0.0000).
atom_coordinate_y(atom_73_12,-6.9060).
atom_coordinate_z(atom_73_12,0.0000).
atom_symbol(atom_73_12,c).
mass_difference(atom_73_12,0).
charge(atom_73_12,0).
atom_atom_mapping_number(atom_73_12,0).
is_atom(atom_73_13).
atom_number(molecule73,atom_73_13,13).
atom_coordinate_x(atom_73_13,1.9988).
atom_coordinate_y(atom_73_13,-3.4470).
atom_coordinate_z(atom_73_13,0.0000).
atom_symbol(atom_73_13,o).
mass_difference(atom_73_13,0).
charge(atom_73_13,0).
atom_atom_mapping_number(atom_73_13,0).
is_atom(atom_73_14).
atom_number(molecule73,atom_73_14,14).
atom_coordinate_x(atom_73_14,5.9844).
atom_coordinate_y(atom_73_14,-3.4470).
atom_coordinate_z(atom_73_14,0.0000).
atom_symbol(atom_73_14,c).
mass_difference(atom_73_14,0).
charge(atom_73_14,0).
atom_atom_mapping_number(atom_73_14,0).
is_atom(atom_73_15).
atom_number(molecule73,atom_73_15,15).
atom_coordinate_x(atom_73_15,7.3130).
atom_coordinate_y(atom_73_15,-3.4470).
atom_coordinate_z(atom_73_15,0.0000).
atom_symbol(atom_73_15,o).
mass_difference(atom_73_15,0).
charge(atom_73_15,0).
atom_atom_mapping_number(atom_73_15,0).
is_atom(atom_73_16).
atom_number(molecule73,atom_73_16,16).
atom_coordinate_x(atom_73_16,7.9832).
atom_coordinate_y(atom_73_16,-4.6080).
atom_coordinate_z(atom_73_16,0.0000).
atom_symbol(atom_73_16,c).
mass_difference(atom_73_16,0).
charge(atom_73_16,0).
atom_atom_mapping_number(atom_73_16,0).
is_atom(atom_73_17).
atom_number(molecule73,atom_73_17,17).
atom_coordinate_x(atom_73_17,9.3118).
atom_coordinate_y(atom_73_17,-4.6080).
atom_coordinate_z(atom_73_17,0.0000).
atom_symbol(atom_73_17,c).
mass_difference(atom_73_17,0).
charge(atom_73_17,0).
atom_atom_mapping_number(atom_73_17,0).
is_atom(atom_73_18).
atom_number(molecule73,atom_73_18,18).
atom_coordinate_x(atom_73_18,9.9701).
atom_coordinate_y(atom_73_18,-3.4470).
atom_coordinate_z(atom_73_18,0.0000).
atom_symbol(atom_73_18,c).
mass_difference(atom_73_18,0).
charge(atom_73_18,0).
atom_atom_mapping_number(atom_73_18,0).
is_atom(atom_73_19).
atom_number(molecule73,atom_73_19,19).
atom_coordinate_x(atom_73_19,11.2986).
atom_coordinate_y(atom_73_19,-3.4470).
atom_coordinate_z(atom_73_19,0.0000).
atom_symbol(atom_73_19,c).
mass_difference(atom_73_19,0).
charge(atom_73_19,0).
atom_atom_mapping_number(atom_73_19,0).
is_atom(atom_73_20).
atom_number(molecule73,atom_73_20,20).
atom_coordinate_x(atom_73_20,11.9689).
atom_coordinate_y(atom_73_20,-4.6080).
atom_coordinate_z(atom_73_20,0.0000).
atom_symbol(atom_73_20,c).
mass_difference(atom_73_20,0).
charge(atom_73_20,0).
atom_atom_mapping_number(atom_73_20,0).
is_atom(atom_73_21).
atom_number(molecule73,atom_73_21,21).
atom_coordinate_x(atom_73_21,11.2986).
atom_coordinate_y(atom_73_21,-5.7570).
atom_coordinate_z(atom_73_21,0.0000).
atom_symbol(atom_73_21,c).
mass_difference(atom_73_21,0).
charge(atom_73_21,0).
atom_atom_mapping_number(atom_73_21,0).
is_atom(atom_73_22).
atom_number(molecule73,atom_73_22,22).
atom_coordinate_x(atom_73_22,9.9701).
atom_coordinate_y(atom_73_22,-5.7570).
atom_coordinate_z(atom_73_22,0.0000).
atom_symbol(atom_73_22,c).
mass_difference(atom_73_22,0).
charge(atom_73_22,0).
atom_atom_mapping_number(atom_73_22,0).
is_atom(atom_73_23).
atom_number(molecule73,atom_73_23,23).
atom_coordinate_x(atom_73_23,5.3142).
atom_coordinate_y(atom_73_23,-4.6080).
atom_coordinate_z(atom_73_23,0.0000).
atom_symbol(atom_73_23,o).
mass_difference(atom_73_23,0).
charge(atom_73_23,0).
atom_atom_mapping_number(atom_73_23,0).
dsstox_rid(molecule73,22380).
dsstox_cid(molecule73,205).
dsstox_generic_sid(molecule73,20205).
% constc9ddf8a31093afd404e8a10ca3e6ae0221306845739401f2b0955e91 --> 73_NCTRER_v4b
dsstox_fileid(molecule73,constc9ddf8a31093afd404e8a10ca3e6ae0221306845739401f2b0955e91).
structure_formula(molecule73,c19h20o4).
structure_molecularweight(molecule73,312.3597).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule73,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule73,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule73,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule73,butylbenzylphthalate).
% const69ca7767be56682da1af2a7cb1cb2795b0749252a98c82ee2026a56b --> 85-68-7
testsubstance_casrn(molecule73,const69ca7767be56682da1af2a7cb1cb2795b0749252a98c82ee2026a56b).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule73,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constd0083645a0abaaa75b1926ede0710e04104e12f9b3dff5284efc937e --> benzyl butyl phthalate
structure_chemicalname_iupac(molecule73,constd0083645a0abaaa75b1926ede0710e04104e12f9b3dff5284efc937e).
% const442d6a931d71b6be6d7e5179ba35bd7096ef66138be6f44207579bb6 --> C1(=C(C=CC=C1)C(OCCCC)=O)C(OCC2=CC=CC=C2)=O
structure_smiles(molecule73,const442d6a931d71b6be6d7e5179ba35bd7096ef66138be6f44207579bb6).
% const442d6a931d71b6be6d7e5179ba35bd7096ef66138be6f44207579bb6 --> C1(=C(C=CC=C1)C(OCCCC)=O)C(OCC2=CC=CC=C2)=O
structure_parent_smiles(molecule73,const442d6a931d71b6be6d7e5179ba35bd7096ef66138be6f44207579bb6).
% const03d5efb63706f8ee9649a0e3cfd2b7eeb9f5f4ec02df1b59382ba867 --> InChI=1/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
structure_inchi(molecule73,const03d5efb63706f8ee9649a0e3cfd2b7eeb9f5f4ec02df1b59382ba867).
% constf7051bf2ef626531e7bab6bf6a19e1c37597b82775a80c3e4e9642e3 --> IRIAEXORFWYRCZ-UHFFFAOYAR
structure_inchikey(molecule73,constf7051bf2ef626531e7bab6bf6a19e1c37597b82775a80c3e4e9642e3).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule73,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule73,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule73,rat).
chemclass_erb(molecule73,misc).
er_rba(molecule73,0).
log_er_rba(molecule73,-5000).
f1_ring(molecule73,1).
f2_aromaticring(molecule73,1).
f3_phenolicring(molecule73,0).
f4_heteroatom(molecule73,0).
f5_phenol3nphenyl(molecule73,0).
f6_otherkeyfeatures(molecule73,1).
logp(molecule73,4.84).
number_of_atoms(molecule74,20).
number_of_bonds(molecule74,21).
number_of_atom_lists(molecule74,0).
has_binding_with(atom_74_1,atom_74_2).
first_bound_atom(bond1591,atom_74_1).
second_bound_atom(bond1591,atom_74_2).
single_bond(bond1591).
non_stereo_bond(bond1591).
either_ring_or_chain_topology(bond1591).
unmarked(bond1591).
has_binding_with(atom_74_1,atom_74_3).
first_bound_atom(bond1592,atom_74_1).
second_bound_atom(bond1592,atom_74_3).
single_bond(bond1592).
non_stereo_bond(bond1592).
either_ring_or_chain_topology(bond1592).
unmarked(bond1592).
has_binding_with(atom_74_1,atom_74_17).
first_bound_atom(bond1593,atom_74_1).
second_bound_atom(bond1593,atom_74_17).
single_bond(bond1593).
single_bond_up_stereochemistry(bond1593).
either_ring_or_chain_topology(bond1593).
unmarked(bond1593).
has_binding_with(atom_74_2,atom_74_4).
first_bound_atom(bond1594,atom_74_2).
second_bound_atom(bond1594,atom_74_4).
single_bond(bond1594).
non_stereo_bond(bond1594).
either_ring_or_chain_topology(bond1594).
unmarked(bond1594).
has_binding_with(atom_74_2,atom_74_18).
first_bound_atom(bond1595,atom_74_2).
second_bound_atom(bond1595,atom_74_18).
single_bond(bond1595).
single_bond_down_stereochemistry(bond1595).
either_ring_or_chain_topology(bond1595).
unmarked(bond1595).
has_binding_with(atom_74_3,atom_74_5).
first_bound_atom(bond1596,atom_74_3).
second_bound_atom(bond1596,atom_74_5).
double_bond(bond1596).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1596).
either_ring_or_chain_topology(bond1596).
unmarked(bond1596).
has_binding_with(atom_74_3,atom_74_7).
first_bound_atom(bond1597,atom_74_3).
second_bound_atom(bond1597,atom_74_7).
single_bond(bond1597).
non_stereo_bond(bond1597).
either_ring_or_chain_topology(bond1597).
unmarked(bond1597).
has_binding_with(atom_74_4,atom_74_6).
first_bound_atom(bond1598,atom_74_4).
second_bound_atom(bond1598,atom_74_6).
single_bond(bond1598).
non_stereo_bond(bond1598).
either_ring_or_chain_topology(bond1598).
unmarked(bond1598).
has_binding_with(atom_74_4,atom_74_8).
first_bound_atom(bond1599,atom_74_4).
second_bound_atom(bond1599,atom_74_8).
double_bond(bond1599).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1599).
either_ring_or_chain_topology(bond1599).
unmarked(bond1599).
has_binding_with(atom_74_5,atom_74_14).
first_bound_atom(bond1600,atom_74_5).
second_bound_atom(bond1600,atom_74_14).
single_bond(bond1600).
non_stereo_bond(bond1600).
either_ring_or_chain_topology(bond1600).
unmarked(bond1600).
has_binding_with(atom_74_6,atom_74_12).
first_bound_atom(bond1601,atom_74_6).
second_bound_atom(bond1601,atom_74_12).
double_bond(bond1601).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1601).
either_ring_or_chain_topology(bond1601).
unmarked(bond1601).
has_binding_with(atom_74_7,atom_74_11).
first_bound_atom(bond1602,atom_74_7).
second_bound_atom(bond1602,atom_74_11).
double_bond(bond1602).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1602).
either_ring_or_chain_topology(bond1602).
unmarked(bond1602).
has_binding_with(atom_74_8,atom_74_13).
first_bound_atom(bond1603,atom_74_8).
second_bound_atom(bond1603,atom_74_13).
single_bond(bond1603).
non_stereo_bond(bond1603).
either_ring_or_chain_topology(bond1603).
unmarked(bond1603).
has_binding_with(atom_74_9,atom_74_11).
first_bound_atom(bond1604,atom_74_9).
second_bound_atom(bond1604,atom_74_11).
single_bond(bond1604).
non_stereo_bond(bond1604).
either_ring_or_chain_topology(bond1604).
unmarked(bond1604).
has_binding_with(atom_74_9,atom_74_15).
first_bound_atom(bond1605,atom_74_9).
second_bound_atom(bond1605,atom_74_15).
single_bond(bond1605).
non_stereo_bond(bond1605).
either_ring_or_chain_topology(bond1605).
unmarked(bond1605).
has_binding_with(atom_74_9,atom_74_14).
first_bound_atom(bond1606,atom_74_9).
second_bound_atom(bond1606,atom_74_14).
double_bond(bond1606).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1606).
either_ring_or_chain_topology(bond1606).
unmarked(bond1606).
has_binding_with(atom_74_10,atom_74_13).
first_bound_atom(bond1607,atom_74_10).
second_bound_atom(bond1607,atom_74_13).
double_bond(bond1607).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1607).
either_ring_or_chain_topology(bond1607).
unmarked(bond1607).
has_binding_with(atom_74_10,atom_74_16).
first_bound_atom(bond1608,atom_74_10).
second_bound_atom(bond1608,atom_74_16).
single_bond(bond1608).
non_stereo_bond(bond1608).
either_ring_or_chain_topology(bond1608).
unmarked(bond1608).
has_binding_with(atom_74_10,atom_74_12).
first_bound_atom(bond1609,atom_74_10).
second_bound_atom(bond1609,atom_74_12).
single_bond(bond1609).
non_stereo_bond(bond1609).
either_ring_or_chain_topology(bond1609).
unmarked(bond1609).
has_binding_with(atom_74_17,atom_74_19).
first_bound_atom(bond1610,atom_74_17).
second_bound_atom(bond1610,atom_74_19).
single_bond(bond1610).
non_stereo_bond(bond1610).
either_ring_or_chain_topology(bond1610).
unmarked(bond1610).
has_binding_with(atom_74_18,atom_74_20).
first_bound_atom(bond1611,atom_74_18).
second_bound_atom(bond1611,atom_74_20).
single_bond(bond1611).
non_stereo_bond(bond1611).
either_ring_or_chain_topology(bond1611).
unmarked(bond1611).
is_atom(atom_74_1).
atom_number(molecule74,atom_74_1,1).
atom_coordinate_x(atom_74_1,4.6071).
atom_coordinate_y(atom_74_1,-1.9937).
atom_coordinate_z(atom_74_1,0.0000).
atom_symbol(atom_74_1,c).
mass_difference(atom_74_1,0).
charge(atom_74_1,0).
atom_atom_mapping_number(atom_74_1,0).
is_atom(atom_74_2).
atom_number(molecule74,atom_74_2,2).
atom_coordinate_x(atom_74_2,5.7434).
atom_coordinate_y(atom_74_2,-2.6651).
atom_coordinate_z(atom_74_2,0.0000).
atom_symbol(atom_74_2,c).
mass_difference(atom_74_2,0).
charge(atom_74_2,0).
atom_atom_mapping_number(atom_74_2,0).
is_atom(atom_74_3).
atom_number(molecule74,atom_74_3,3).
atom_coordinate_x(atom_74_3,3.4399).
atom_coordinate_y(atom_74_3,-2.6651).
atom_coordinate_z(atom_74_3,0.0000).
atom_symbol(atom_74_3,c).
mass_difference(atom_74_3,0).
charge(atom_74_3,0).
atom_atom_mapping_number(atom_74_3,0).
is_atom(atom_74_4).
atom_number(molecule74,atom_74_4,4).
atom_coordinate_x(atom_74_4,6.8900).
atom_coordinate_y(atom_74_4,-1.9937).
atom_coordinate_z(atom_74_4,0.0000).
atom_symbol(atom_74_4,c).
mass_difference(atom_74_4,0).
charge(atom_74_4,0).
atom_atom_mapping_number(atom_74_4,0).
is_atom(atom_74_5).
atom_number(molecule74,atom_74_5,5).
atom_coordinate_x(atom_74_5,3.4399).
atom_coordinate_y(atom_74_5,-4.0080).
atom_coordinate_z(atom_74_5,0.0000).
atom_symbol(atom_74_5,c).
mass_difference(atom_74_5,0).
charge(atom_74_5,0).
atom_atom_mapping_number(atom_74_5,0).
is_atom(atom_74_6).
atom_number(molecule74,atom_74_6,6).
atom_coordinate_x(atom_74_6,6.8900).
atom_coordinate_y(atom_74_6,-0.6714).
atom_coordinate_z(atom_74_6,0.0000).
atom_symbol(atom_74_6,c).
mass_difference(atom_74_6,0).
charge(atom_74_6,0).
atom_atom_mapping_number(atom_74_6,0).
is_atom(atom_74_7).
atom_number(molecule74,atom_74_7,7).
atom_coordinate_x(atom_74_7,2.2932).
atom_coordinate_y(atom_74_7,-1.9937).
atom_coordinate_z(atom_74_7,0.0000).
atom_symbol(atom_74_7,c).
mass_difference(atom_74_7,0).
charge(atom_74_7,0).
atom_atom_mapping_number(atom_74_7,0).
is_atom(atom_74_8).
atom_number(molecule74,atom_74_8,8).
atom_coordinate_x(atom_74_8,8.0470).
atom_coordinate_y(atom_74_8,-2.6651).
atom_coordinate_z(atom_74_8,0.0000).
atom_symbol(atom_74_8,c).
mass_difference(atom_74_8,0).
charge(atom_74_8,0).
atom_atom_mapping_number(atom_74_8,0).
is_atom(atom_74_9).
atom_number(molecule74,atom_74_9,9).
atom_coordinate_x(atom_74_9,1.1363).
atom_coordinate_y(atom_74_9,-4.0080).
atom_coordinate_z(atom_74_9,0.0000).
atom_symbol(atom_74_9,c).
mass_difference(atom_74_9,0).
charge(atom_74_9,0).
atom_atom_mapping_number(atom_74_9,0).
is_atom(atom_74_10).
atom_number(molecule74,atom_74_10,10).
atom_coordinate_x(atom_74_10,9.1936).
atom_coordinate_y(atom_74_10,-0.6714).
atom_coordinate_z(atom_74_10,0.0000).
atom_symbol(atom_74_10,c).
mass_difference(atom_74_10,0).
charge(atom_74_10,0).
atom_atom_mapping_number(atom_74_10,0).
is_atom(atom_74_11).
atom_number(molecule74,atom_74_11,11).
atom_coordinate_x(atom_74_11,1.1363).
atom_coordinate_y(atom_74_11,-2.6651).
atom_coordinate_z(atom_74_11,0.0000).
atom_symbol(atom_74_11,c).
mass_difference(atom_74_11,0).
charge(atom_74_11,0).
atom_atom_mapping_number(atom_74_11,0).
is_atom(atom_74_12).
atom_number(molecule74,atom_74_12,12).
atom_coordinate_x(atom_74_12,8.0470).
atom_coordinate_y(atom_74_12,0.0000).
atom_coordinate_z(atom_74_12,0.0000).
atom_symbol(atom_74_12,c).
mass_difference(atom_74_12,0).
charge(atom_74_12,0).
atom_atom_mapping_number(atom_74_12,0).
is_atom(atom_74_13).
atom_number(molecule74,atom_74_13,13).
atom_coordinate_x(atom_74_13,9.1936).
atom_coordinate_y(atom_74_13,-1.9937).
atom_coordinate_z(atom_74_13,0.0000).
atom_symbol(atom_74_13,c).
mass_difference(atom_74_13,0).
charge(atom_74_13,0).
atom_atom_mapping_number(atom_74_13,0).
is_atom(atom_74_14).
atom_number(molecule74,atom_74_14,14).
atom_coordinate_x(atom_74_14,2.2932).
atom_coordinate_y(atom_74_14,-4.6588).
atom_coordinate_z(atom_74_14,0.0000).
atom_symbol(atom_74_14,c).
mass_difference(atom_74_14,0).
charge(atom_74_14,0).
atom_atom_mapping_number(atom_74_14,0).
is_atom(atom_74_15).
atom_number(molecule74,atom_74_15,15).
atom_coordinate_x(atom_74_15,0.0000).
atom_coordinate_y(atom_74_15,-4.6588).
atom_coordinate_z(atom_74_15,0.0000).
atom_symbol(atom_74_15,o).
mass_difference(atom_74_15,0).
charge(atom_74_15,0).
atom_atom_mapping_number(atom_74_15,0).
is_atom(atom_74_16).
atom_number(molecule74,atom_74_16,16).
atom_coordinate_x(atom_74_16,10.3299).
atom_coordinate_y(atom_74_16,0.0000).
atom_coordinate_z(atom_74_16,0.0000).
atom_symbol(atom_74_16,o).
mass_difference(atom_74_16,0).
charge(atom_74_16,0).
atom_atom_mapping_number(atom_74_16,0).
is_atom(atom_74_17).
atom_number(molecule74,atom_74_17,17).
atom_coordinate_x(atom_74_17,4.6071).
atom_coordinate_y(atom_74_17,-0.6714).
atom_coordinate_z(atom_74_17,0.0000).
atom_symbol(atom_74_17,c).
mass_difference(atom_74_17,0).
charge(atom_74_17,0).
atom_atom_mapping_number(atom_74_17,0).
is_atom(atom_74_18).
atom_number(molecule74,atom_74_18,18).
atom_coordinate_x(atom_74_18,5.7434).
atom_coordinate_y(atom_74_18,-4.0080).
atom_coordinate_z(atom_74_18,0.0000).
atom_symbol(atom_74_18,c).
mass_difference(atom_74_18,0).
charge(atom_74_18,0).
atom_atom_mapping_number(atom_74_18,0).
is_atom(atom_74_19).
atom_number(molecule74,atom_74_19,19).
atom_coordinate_x(atom_74_19,3.4399).
atom_coordinate_y(atom_74_19,0.0000).
atom_coordinate_z(atom_74_19,0.0000).
atom_symbol(atom_74_19,c).
mass_difference(atom_74_19,0).
charge(atom_74_19,0).
atom_atom_mapping_number(atom_74_19,0).
is_atom(atom_74_20).
atom_number(molecule74,atom_74_20,20).
atom_coordinate_x(atom_74_20,6.8900).
atom_coordinate_y(atom_74_20,-4.6588).
atom_coordinate_z(atom_74_20,0.0000).
atom_symbol(atom_74_20,c).
mass_difference(atom_74_20,0).
charge(atom_74_20,0).
atom_atom_mapping_number(atom_74_20,0).
dsstox_rid(molecule74,22381).
dsstox_cid(molecule74,2381).
dsstox_generic_sid(molecule74,22381).
% const23bcb2a8bbcc85f3cbab60f8fa75bec6f7cf77924ad2a3e92e8c1965 --> 74_NCTRER_v4b
dsstox_fileid(molecule74,const23bcb2a8bbcc85f3cbab60f8fa75bec6f7cf77924ad2a3e92e8c1965).
structure_formula(molecule74,c18h22o2).
structure_molecularweight(molecule74,270.3706).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule74,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule74,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule74,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% conste60d585e382751c40e1f67e3499f292e816b7dde3aa3ba173b4d7895 --> meso hexestrol
testsubstance_chemicalname(molecule74,conste60d585e382751c40e1f67e3499f292e816b7dde3aa3ba173b4d7895).
% consta2bd56c373582546aff3eebabda5f707e9c905b3d9b4d0e4982a136d --> 84-16-2
testsubstance_casrn(molecule74,consta2bd56c373582546aff3eebabda5f707e9c905b3d9b4d0e4982a136d).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule74,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule74,stereochem).
% const5c4fc965f7e3c8a6c4c1aeceb59f0f5cf47fb78dfdf0aee3c161f5fe --> 4-[(1R,2S)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol
structure_chemicalname_iupac(molecule74,const5c4fc965f7e3c8a6c4c1aeceb59f0f5cf47fb78dfdf0aee3c161f5fe).
% conste0ed24fa012a67927a0fe0ed21963179ba6eb7a8cb17d85a01f94d2c --> OC2=CC=C(C=C2)[C@@H](CC)[C@@H](CC)C(C=C1)=CC=C1O
structure_smiles(molecule74,conste0ed24fa012a67927a0fe0ed21963179ba6eb7a8cb17d85a01f94d2c).
% conste0ed24fa012a67927a0fe0ed21963179ba6eb7a8cb17d85a01f94d2c --> OC2=CC=C(C=C2)[C@@H](CC)[C@@H](CC)C(C=C1)=CC=C1O
structure_parent_smiles(molecule74,conste0ed24fa012a67927a0fe0ed21963179ba6eb7a8cb17d85a01f94d2c).
% const6cf4dbf55afa6c57333b2cd81d7ea35b6149ab3ac8b2b553bbfbae1d --> InChI=1/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+
structure_inchi(molecule74,const6cf4dbf55afa6c57333b2cd81d7ea35b6149ab3ac8b2b553bbfbae1d).
% const793338c88dafcdad527900f05cba87d4da501cd43c3c199c85b2a04a --> PBBGSZCBWVPOOL-HDICACEKBE
structure_inchikey(molecule74,const793338c88dafcdad527900f05cba87d4da501cd43c3c199c85b2a04a).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule74,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule74,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule74,rat).
% const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740 --> DES Hexestrol derivatives
chemclass_erb(molecule74,const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740).
er_rba(molecule74,301.1).
log_er_rba(molecule74,2.48).
mean_er_rba_chemclass(molecule74,2.14).
f1_ring(molecule74,1).
f2_aromaticring(molecule74,1).
f3_phenolicring(molecule74,1).
f4_heteroatom(molecule74,0).
f5_phenol3nphenyl(molecule74,1).
f6_otherkeyfeatures(molecule74,0).
logp(molecule74,5.6).
% const5e2cd8495b208bbccfefaf6f8a3585dd9e3d88a5070414174c27cfac --> stereochem, hexestrol DL mixed isomer result (ER_RBA=3.6) not included in database; structure modified v4b
note_nctrer(molecule74,const5e2cd8495b208bbccfefaf6f8a3585dd9e3d88a5070414174c27cfac).
number_of_atoms(molecule75,20).
number_of_bonds(molecule75,21).
number_of_atom_lists(molecule75,0).
has_binding_with(atom_75_1,atom_75_2).
first_bound_atom(bond1612,atom_75_1).
second_bound_atom(bond1612,atom_75_2).
single_bond(bond1612).
non_stereo_bond(bond1612).
either_ring_or_chain_topology(bond1612).
unmarked(bond1612).
has_binding_with(atom_75_1,atom_75_12).
first_bound_atom(bond1613,atom_75_1).
second_bound_atom(bond1613,atom_75_12).
single_bond(bond1613).
non_stereo_bond(bond1613).
either_ring_or_chain_topology(bond1613).
unmarked(bond1613).
has_binding_with(atom_75_1,atom_75_19).
first_bound_atom(bond1614,atom_75_1).
second_bound_atom(bond1614,atom_75_19).
double_bond(bond1614).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1614).
either_ring_or_chain_topology(bond1614).
unmarked(bond1614).
has_binding_with(atom_75_2,atom_75_3).
first_bound_atom(bond1615,atom_75_2).
second_bound_atom(bond1615,atom_75_3).
single_bond(bond1615).
non_stereo_bond(bond1615).
either_ring_or_chain_topology(bond1615).
unmarked(bond1615).
has_binding_with(atom_75_2,atom_75_10).
first_bound_atom(bond1616,atom_75_2).
second_bound_atom(bond1616,atom_75_10).
double_bond(bond1616).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1616).
either_ring_or_chain_topology(bond1616).
unmarked(bond1616).
has_binding_with(atom_75_3,atom_75_4).
first_bound_atom(bond1617,atom_75_3).
second_bound_atom(bond1617,atom_75_4).
double_bond(bond1617).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1617).
either_ring_or_chain_topology(bond1617).
unmarked(bond1617).
has_binding_with(atom_75_3,atom_75_8).
first_bound_atom(bond1618,atom_75_3).
second_bound_atom(bond1618,atom_75_8).
single_bond(bond1618).
non_stereo_bond(bond1618).
either_ring_or_chain_topology(bond1618).
unmarked(bond1618).
has_binding_with(atom_75_4,atom_75_5).
first_bound_atom(bond1619,atom_75_4).
second_bound_atom(bond1619,atom_75_5).
single_bond(bond1619).
non_stereo_bond(bond1619).
either_ring_or_chain_topology(bond1619).
unmarked(bond1619).
has_binding_with(atom_75_5,atom_75_6).
first_bound_atom(bond1620,atom_75_5).
second_bound_atom(bond1620,atom_75_6).
double_bond(bond1620).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1620).
either_ring_or_chain_topology(bond1620).
unmarked(bond1620).
has_binding_with(atom_75_6,atom_75_7).
first_bound_atom(bond1621,atom_75_6).
second_bound_atom(bond1621,atom_75_7).
single_bond(bond1621).
non_stereo_bond(bond1621).
either_ring_or_chain_topology(bond1621).
unmarked(bond1621).
has_binding_with(atom_75_6,atom_75_9).
first_bound_atom(bond1622,atom_75_6).
second_bound_atom(bond1622,atom_75_9).
single_bond(bond1622).
non_stereo_bond(bond1622).
either_ring_or_chain_topology(bond1622).
unmarked(bond1622).
has_binding_with(atom_75_7,atom_75_8).
first_bound_atom(bond1623,atom_75_7).
second_bound_atom(bond1623,atom_75_8).
double_bond(bond1623).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1623).
either_ring_or_chain_topology(bond1623).
unmarked(bond1623).
has_binding_with(atom_75_10,atom_75_11).
first_bound_atom(bond1624,atom_75_10).
second_bound_atom(bond1624,atom_75_11).
single_bond(bond1624).
non_stereo_bond(bond1624).
either_ring_or_chain_topology(bond1624).
unmarked(bond1624).
has_binding_with(atom_75_12,atom_75_13).
first_bound_atom(bond1625,atom_75_12).
second_bound_atom(bond1625,atom_75_13).
single_bond(bond1625).
non_stereo_bond(bond1625).
either_ring_or_chain_topology(bond1625).
unmarked(bond1625).
has_binding_with(atom_75_12,atom_75_17).
first_bound_atom(bond1626,atom_75_12).
second_bound_atom(bond1626,atom_75_17).
double_bond(bond1626).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1626).
either_ring_or_chain_topology(bond1626).
unmarked(bond1626).
has_binding_with(atom_75_13,atom_75_14).
first_bound_atom(bond1627,atom_75_13).
second_bound_atom(bond1627,atom_75_14).
double_bond(bond1627).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1627).
either_ring_or_chain_topology(bond1627).
unmarked(bond1627).
has_binding_with(atom_75_14,atom_75_15).
first_bound_atom(bond1628,atom_75_14).
second_bound_atom(bond1628,atom_75_15).
single_bond(bond1628).
non_stereo_bond(bond1628).
either_ring_or_chain_topology(bond1628).
unmarked(bond1628).
has_binding_with(atom_75_15,atom_75_16).
first_bound_atom(bond1629,atom_75_15).
second_bound_atom(bond1629,atom_75_16).
double_bond(bond1629).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1629).
either_ring_or_chain_topology(bond1629).
unmarked(bond1629).
has_binding_with(atom_75_15,atom_75_18).
first_bound_atom(bond1630,atom_75_15).
second_bound_atom(bond1630,atom_75_18).
single_bond(bond1630).
non_stereo_bond(bond1630).
either_ring_or_chain_topology(bond1630).
unmarked(bond1630).
has_binding_with(atom_75_16,atom_75_17).
first_bound_atom(bond1631,atom_75_16).
second_bound_atom(bond1631,atom_75_17).
single_bond(bond1631).
non_stereo_bond(bond1631).
either_ring_or_chain_topology(bond1631).
unmarked(bond1631).
has_binding_with(atom_75_19,atom_75_20).
first_bound_atom(bond1632,atom_75_19).
second_bound_atom(bond1632,atom_75_20).
single_bond(bond1632).
non_stereo_bond(bond1632).
either_ring_or_chain_topology(bond1632).
unmarked(bond1632).
is_atom(atom_75_1).
atom_number(molecule75,atom_75_1,1).
atom_coordinate_x(atom_75_1,5.7655).
atom_coordinate_y(atom_75_1,-2.0153).
atom_coordinate_z(atom_75_1,0.0000).
atom_symbol(atom_75_1,c).
mass_difference(atom_75_1,0).
charge(atom_75_1,0).
atom_atom_mapping_number(atom_75_1,0).
is_atom(atom_75_2).
atom_number(molecule75,atom_75_2,2).
atom_coordinate_x(atom_75_2,4.6228).
atom_coordinate_y(atom_75_2,-2.6698).
atom_coordinate_z(atom_75_2,0.0000).
atom_symbol(atom_75_2,c).
mass_difference(atom_75_2,0).
charge(atom_75_2,0).
atom_atom_mapping_number(atom_75_2,0).
is_atom(atom_75_3).
atom_number(molecule75,atom_75_3,3).
atom_coordinate_x(atom_75_3,3.4697).
atom_coordinate_y(atom_75_3,-2.0049).
atom_coordinate_z(atom_75_3,0.0000).
atom_symbol(atom_75_3,c).
mass_difference(atom_75_3,0).
charge(atom_75_3,0).
atom_atom_mapping_number(atom_75_3,0).
is_atom(atom_75_4).
atom_number(molecule75,atom_75_4,4).
atom_coordinate_x(atom_75_4,3.4593).
atom_coordinate_y(atom_75_4,-0.6856).
atom_coordinate_z(atom_75_4,0.0000).
atom_symbol(atom_75_4,c).
mass_difference(atom_75_4,0).
charge(atom_75_4,0).
atom_atom_mapping_number(atom_75_4,0).
is_atom(atom_75_5).
atom_number(molecule75,atom_75_5,5).
atom_coordinate_x(atom_75_5,2.3062).
atom_coordinate_y(atom_75_5,-0.0208).
atom_coordinate_z(atom_75_5,0.0000).
atom_symbol(atom_75_5,c).
mass_difference(atom_75_5,0).
charge(atom_75_5,0).
atom_atom_mapping_number(atom_75_5,0).
is_atom(atom_75_6).
atom_number(molecule75,atom_75_6,6).
atom_coordinate_x(atom_75_6,1.1531).
atom_coordinate_y(atom_75_6,-0.6648).
atom_coordinate_z(atom_75_6,0.0000).
atom_symbol(atom_75_6,c).
mass_difference(atom_75_6,0).
charge(atom_75_6,0).
atom_atom_mapping_number(atom_75_6,0).
is_atom(atom_75_7).
atom_number(molecule75,atom_75_7,7).
atom_coordinate_x(atom_75_7,1.1531).
atom_coordinate_y(atom_75_7,-2.0049).
atom_coordinate_z(atom_75_7,0.0000).
atom_symbol(atom_75_7,c).
mass_difference(atom_75_7,0).
charge(atom_75_7,0).
atom_atom_mapping_number(atom_75_7,0).
is_atom(atom_75_8).
atom_number(molecule75,atom_75_8,8).
atom_coordinate_x(atom_75_8,2.3166).
atom_coordinate_y(atom_75_8,-2.6698).
atom_coordinate_z(atom_75_8,0.0000).
atom_symbol(atom_75_8,c).
mass_difference(atom_75_8,0).
charge(atom_75_8,0).
atom_atom_mapping_number(atom_75_8,0).
is_atom(atom_75_9).
atom_number(molecule75,atom_75_9,9).
atom_coordinate_x(atom_75_9,0.0000).
atom_coordinate_y(atom_75_9,0.0000).
atom_coordinate_z(atom_75_9,0.0000).
atom_symbol(atom_75_9,o).
mass_difference(atom_75_9,0).
charge(atom_75_9,0).
atom_atom_mapping_number(atom_75_9,0).
is_atom(atom_75_10).
atom_number(molecule75,atom_75_10,10).
atom_coordinate_x(atom_75_10,4.6124).
atom_coordinate_y(atom_75_10,-3.9995).
atom_coordinate_z(atom_75_10,0.0000).
atom_symbol(atom_75_10,c).
mass_difference(atom_75_10,0).
charge(atom_75_10,0).
atom_atom_mapping_number(atom_75_10,0).
is_atom(atom_75_11).
atom_number(molecule75,atom_75_11,11).
atom_coordinate_x(atom_75_11,3.4697).
atom_coordinate_y(atom_75_11,-4.6747).
atom_coordinate_z(atom_75_11,0.0000).
atom_symbol(atom_75_11,c).
mass_difference(atom_75_11,0).
charge(atom_75_11,0).
atom_atom_mapping_number(atom_75_11,0).
is_atom(atom_75_12).
atom_number(molecule75,atom_75_12,12).
atom_coordinate_x(atom_75_12,6.9186).
atom_coordinate_y(atom_75_12,-2.6802).
atom_coordinate_z(atom_75_12,0.0000).
atom_symbol(atom_75_12,c).
mass_difference(atom_75_12,0).
charge(atom_75_12,0).
atom_atom_mapping_number(atom_75_12,0).
is_atom(atom_75_13).
atom_number(molecule75,atom_75_13,13).
atom_coordinate_x(atom_75_13,6.9290).
atom_coordinate_y(atom_75_13,-3.9995).
atom_coordinate_z(atom_75_13,0.0000).
atom_symbol(atom_75_13,c).
mass_difference(atom_75_13,0).
charge(atom_75_13,0).
atom_atom_mapping_number(atom_75_13,0).
is_atom(atom_75_14).
atom_number(molecule75,atom_75_14,14).
atom_coordinate_x(atom_75_14,8.0821).
atom_coordinate_y(atom_75_14,-4.6747).
atom_coordinate_z(atom_75_14,0.0000).
atom_symbol(atom_75_14,c).
mass_difference(atom_75_14,0).
charge(atom_75_14,0).
atom_atom_mapping_number(atom_75_14,0).
is_atom(atom_75_15).
atom_number(molecule75,atom_75_15,15).
atom_coordinate_x(atom_75_15,9.2351).
atom_coordinate_y(atom_75_15,-4.0202).
atom_coordinate_z(atom_75_15,0.0000).
atom_symbol(atom_75_15,c).
mass_difference(atom_75_15,0).
charge(atom_75_15,0).
atom_atom_mapping_number(atom_75_15,0).
is_atom(atom_75_16).
atom_number(molecule75,atom_75_16,16).
atom_coordinate_x(atom_75_16,9.2351).
atom_coordinate_y(atom_75_16,-2.6802).
atom_coordinate_z(atom_75_16,0.0000).
atom_symbol(atom_75_16,c).
mass_difference(atom_75_16,0).
charge(atom_75_16,0).
atom_atom_mapping_number(atom_75_16,0).
is_atom(atom_75_17).
atom_number(molecule75,atom_75_17,17).
atom_coordinate_x(atom_75_17,8.0717).
atom_coordinate_y(atom_75_17,-2.0153).
atom_coordinate_z(atom_75_17,0.0000).
atom_symbol(atom_75_17,c).
mass_difference(atom_75_17,0).
charge(atom_75_17,0).
atom_atom_mapping_number(atom_75_17,0).
is_atom(atom_75_18).
atom_number(molecule75,atom_75_18,18).
atom_coordinate_x(atom_75_18,10.3882).
atom_coordinate_y(atom_75_18,-4.6851).
atom_coordinate_z(atom_75_18,0.0000).
atom_symbol(atom_75_18,o).
mass_difference(atom_75_18,0).
charge(atom_75_18,0).
atom_atom_mapping_number(atom_75_18,0).
is_atom(atom_75_19).
atom_number(molecule75,atom_75_19,19).
atom_coordinate_x(atom_75_19,5.7759).
atom_coordinate_y(atom_75_19,-0.6856).
atom_coordinate_z(atom_75_19,0.0000).
atom_symbol(atom_75_19,c).
mass_difference(atom_75_19,0).
charge(atom_75_19,0).
atom_atom_mapping_number(atom_75_19,0).
is_atom(atom_75_20).
atom_number(molecule75,atom_75_20,20).
atom_coordinate_x(atom_75_20,6.9186).
atom_coordinate_y(atom_75_20,-0.0104).
atom_coordinate_z(atom_75_20,0.0000).
atom_symbol(atom_75_20,c).
mass_difference(atom_75_20,0).
charge(atom_75_20,0).
atom_atom_mapping_number(atom_75_20,0).
dsstox_rid(molecule75,22382).
dsstox_cid(molecule75,2382).
dsstox_generic_sid(molecule75,22382).
% conste06c65825eb8a367309a6fd92c9ed3c8f21516b3955d45718db2a4d5 --> 75_NCTRER_v4b
dsstox_fileid(molecule75,conste06c65825eb8a367309a6fd92c9ed3c8f21516b3955d45718db2a4d5).
structure_formula(molecule75,c18h18o2).
structure_molecularweight(molecule75,266.339).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule75,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule75,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule75,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule75,dienestrol).
% const3228887cbe21063436266dd7c72184e88ad44230f0a449bac0ff0019 --> 84-17-3
testsubstance_casrn(molecule75,const3228887cbe21063436266dd7c72184e88ad44230f0a449bac0ff0019).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule75,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule75,stereochem).
% const8a2035f732a1a72b12a03130132e50aa42da71d6cb1fe886f73b7c65 --> 4,4'-(2E,4E)-hexa-2,4-diene-3,4-diyldiphenol
structure_chemicalname_iupac(molecule75,const8a2035f732a1a72b12a03130132e50aa42da71d6cb1fe886f73b7c65).
% constb88f74b51f1f602229557628be6dd9357143af3a6b2083eed8fe121b --> OC(C=C1)=CC=C1/C(/C(C2=CC=C(O)C=C2)=C/C)=C\C
structure_smiles(molecule75,constb88f74b51f1f602229557628be6dd9357143af3a6b2083eed8fe121b).
% constb88f74b51f1f602229557628be6dd9357143af3a6b2083eed8fe121b --> OC(C=C1)=CC=C1/C(/C(C2=CC=C(O)C=C2)=C/C)=C\C
structure_parent_smiles(molecule75,constb88f74b51f1f602229557628be6dd9357143af3a6b2083eed8fe121b).
% constd526b2c204f6c801d260067fee9868cb11d900a23c8b9aecd9ce574b --> InChI=1/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+
structure_inchi(molecule75,constd526b2c204f6c801d260067fee9868cb11d900a23c8b9aecd9ce574b).
% const8e217c8ab6d916830161732c9666b21758387abfc9890b3d34c089e7 --> NFDFQCUYFHCNBW-SCGPFSFSBL
structure_inchikey(molecule75,const8e217c8ab6d916830161732c9666b21758387abfc9890b3d34c089e7).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule75,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule75,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule75,rat).
% const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740 --> DES Hexestrol derivatives
chemclass_erb(molecule75,const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740).
er_rba(molecule75,37.15).
log_er_rba(molecule75,1.57).
mean_er_rba_chemclass(molecule75,2.14).
f1_ring(molecule75,1).
f2_aromaticring(molecule75,1).
f3_phenolicring(molecule75,1).
f4_heteroatom(molecule75,0).
f5_phenol3nphenyl(molecule75,1).
f6_otherkeyfeatures(molecule75,0).
logp(molecule75,5.43).
% constb86cfe4811807d6c1a4270bd8d3fc6febbac00f644460b5de7049182 --> Not in Fig 2B of Main citation, stereochem
note_nctrer(molecule75,constb86cfe4811807d6c1a4270bd8d3fc6febbac00f644460b5de7049182).
number_of_atoms(molecule76,41).
number_of_bonds(molecule76,42).
number_of_atom_lists(molecule76,0).
has_binding_with(atom_76_1,atom_76_2).
first_bound_atom(bond1633,atom_76_1).
second_bound_atom(bond1633,atom_76_2).
double_bond(bond1633).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1633).
either_ring_or_chain_topology(bond1633).
unmarked(bond1633).
has_binding_with(atom_76_1,atom_76_3).
first_bound_atom(bond1634,atom_76_1).
second_bound_atom(bond1634,atom_76_3).
single_bond(bond1634).
non_stereo_bond(bond1634).
either_ring_or_chain_topology(bond1634).
unmarked(bond1634).
has_binding_with(atom_76_1,atom_76_4).
first_bound_atom(bond1635,atom_76_1).
second_bound_atom(bond1635,atom_76_4).
single_bond(bond1635).
non_stereo_bond(bond1635).
either_ring_or_chain_topology(bond1635).
unmarked(bond1635).
has_binding_with(atom_76_2,atom_76_5).
first_bound_atom(bond1636,atom_76_2).
second_bound_atom(bond1636,atom_76_5).
single_bond(bond1636).
non_stereo_bond(bond1636).
either_ring_or_chain_topology(bond1636).
unmarked(bond1636).
has_binding_with(atom_76_2,atom_76_12).
first_bound_atom(bond1637,atom_76_2).
second_bound_atom(bond1637,atom_76_12).
single_bond(bond1637).
non_stereo_bond(bond1637).
either_ring_or_chain_topology(bond1637).
unmarked(bond1637).
has_binding_with(atom_76_3,atom_76_6).
first_bound_atom(bond1638,atom_76_3).
second_bound_atom(bond1638,atom_76_6).
single_bond(bond1638).
non_stereo_bond(bond1638).
either_ring_or_chain_topology(bond1638).
unmarked(bond1638).
has_binding_with(atom_76_3,atom_76_7).
first_bound_atom(bond1639,atom_76_3).
second_bound_atom(bond1639,atom_76_7).
double_bond(bond1639).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1639).
either_ring_or_chain_topology(bond1639).
unmarked(bond1639).
has_binding_with(atom_76_4,atom_76_18).
first_bound_atom(bond1640,atom_76_4).
second_bound_atom(bond1640,atom_76_18).
double_bond(bond1640).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1640).
either_ring_or_chain_topology(bond1640).
unmarked(bond1640).
has_binding_with(atom_76_4,atom_76_19).
first_bound_atom(bond1641,atom_76_4).
second_bound_atom(bond1641,atom_76_19).
single_bond(bond1641).
non_stereo_bond(bond1641).
either_ring_or_chain_topology(bond1641).
unmarked(bond1641).
has_binding_with(atom_76_5,atom_76_16).
first_bound_atom(bond1642,atom_76_5).
second_bound_atom(bond1642,atom_76_16).
single_bond(bond1642).
non_stereo_bond(bond1642).
either_ring_or_chain_topology(bond1642).
unmarked(bond1642).
has_binding_with(atom_76_5,atom_76_17).
first_bound_atom(bond1643,atom_76_5).
second_bound_atom(bond1643,atom_76_17).
double_bond(bond1643).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1643).
either_ring_or_chain_topology(bond1643).
unmarked(bond1643).
has_binding_with(atom_76_6,atom_76_10).
first_bound_atom(bond1644,atom_76_6).
second_bound_atom(bond1644,atom_76_10).
double_bond(bond1644).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1644).
either_ring_or_chain_topology(bond1644).
unmarked(bond1644).
has_binding_with(atom_76_7,atom_76_11).
first_bound_atom(bond1645,atom_76_7).
second_bound_atom(bond1645,atom_76_11).
single_bond(bond1645).
non_stereo_bond(bond1645).
either_ring_or_chain_topology(bond1645).
unmarked(bond1645).
has_binding_with(atom_76_8,atom_76_15).
first_bound_atom(bond1646,atom_76_8).
second_bound_atom(bond1646,atom_76_15).
single_bond(bond1646).
non_stereo_bond(bond1646).
either_ring_or_chain_topology(bond1646).
unmarked(bond1646).
has_binding_with(atom_76_8,atom_76_20).
first_bound_atom(bond1647,atom_76_8).
second_bound_atom(bond1647,atom_76_20).
single_bond(bond1647).
non_stereo_bond(bond1647).
either_ring_or_chain_topology(bond1647).
unmarked(bond1647).
has_binding_with(atom_76_8,atom_76_21).
first_bound_atom(bond1648,atom_76_8).
second_bound_atom(bond1648,atom_76_21).
single_bond(bond1648).
non_stereo_bond(bond1648).
either_ring_or_chain_topology(bond1648).
unmarked(bond1648).
has_binding_with(atom_76_9,atom_76_11).
first_bound_atom(bond1649,atom_76_9).
second_bound_atom(bond1649,atom_76_11).
double_bond(bond1649).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1649).
either_ring_or_chain_topology(bond1649).
unmarked(bond1649).
has_binding_with(atom_76_9,atom_76_13).
first_bound_atom(bond1650,atom_76_9).
second_bound_atom(bond1650,atom_76_13).
single_bond(bond1650).
non_stereo_bond(bond1650).
either_ring_or_chain_topology(bond1650).
unmarked(bond1650).
has_binding_with(atom_76_9,atom_76_10).
first_bound_atom(bond1651,atom_76_9).
second_bound_atom(bond1651,atom_76_10).
single_bond(bond1651).
non_stereo_bond(bond1651).
either_ring_or_chain_topology(bond1651).
unmarked(bond1651).
has_binding_with(atom_76_12,atom_76_22).
first_bound_atom(bond1652,atom_76_12).
second_bound_atom(bond1652,atom_76_22).
single_bond(bond1652).
non_stereo_bond(bond1652).
either_ring_or_chain_topology(bond1652).
unmarked(bond1652).
has_binding_with(atom_76_13,atom_76_14).
first_bound_atom(bond1653,atom_76_13).
second_bound_atom(bond1653,atom_76_14).
single_bond(bond1653).
non_stereo_bond(bond1653).
either_ring_or_chain_topology(bond1653).
unmarked(bond1653).
has_binding_with(atom_76_14,atom_76_15).
first_bound_atom(bond1654,atom_76_14).
second_bound_atom(bond1654,atom_76_15).
single_bond(bond1654).
non_stereo_bond(bond1654).
either_ring_or_chain_topology(bond1654).
unmarked(bond1654).
has_binding_with(atom_76_16,atom_76_24).
first_bound_atom(bond1655,atom_76_16).
second_bound_atom(bond1655,atom_76_24).
double_bond(bond1655).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1655).
either_ring_or_chain_topology(bond1655).
unmarked(bond1655).
has_binding_with(atom_76_17,atom_76_25).
first_bound_atom(bond1656,atom_76_17).
second_bound_atom(bond1656,atom_76_25).
single_bond(bond1656).
non_stereo_bond(bond1656).
either_ring_or_chain_topology(bond1656).
unmarked(bond1656).
has_binding_with(atom_76_18,atom_76_26).
first_bound_atom(bond1657,atom_76_18).
second_bound_atom(bond1657,atom_76_26).
single_bond(bond1657).
non_stereo_bond(bond1657).
either_ring_or_chain_topology(bond1657).
unmarked(bond1657).
has_binding_with(atom_76_19,atom_76_23).
first_bound_atom(bond1658,atom_76_19).
second_bound_atom(bond1658,atom_76_23).
double_bond(bond1658).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1658).
either_ring_or_chain_topology(bond1658).
unmarked(bond1658).
has_binding_with(atom_76_23,atom_76_28).
first_bound_atom(bond1659,atom_76_23).
second_bound_atom(bond1659,atom_76_28).
single_bond(bond1659).
non_stereo_bond(bond1659).
either_ring_or_chain_topology(bond1659).
unmarked(bond1659).
has_binding_with(atom_76_24,atom_76_27).
first_bound_atom(bond1660,atom_76_24).
second_bound_atom(bond1660,atom_76_27).
single_bond(bond1660).
non_stereo_bond(bond1660).
either_ring_or_chain_topology(bond1660).
unmarked(bond1660).
has_binding_with(atom_76_25,atom_76_27).
first_bound_atom(bond1661,atom_76_25).
second_bound_atom(bond1661,atom_76_27).
double_bond(bond1661).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1661).
either_ring_or_chain_topology(bond1661).
unmarked(bond1661).
has_binding_with(atom_76_26,atom_76_28).
first_bound_atom(bond1662,atom_76_26).
second_bound_atom(bond1662,atom_76_28).
double_bond(bond1662).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1662).
either_ring_or_chain_topology(bond1662).
unmarked(bond1662).
has_binding_with(atom_76_29,atom_76_32).
first_bound_atom(bond1663,atom_76_29).
second_bound_atom(bond1663,atom_76_32).
single_bond(bond1663).
non_stereo_bond(bond1663).
either_ring_or_chain_topology(bond1663).
unmarked(bond1663).
has_binding_with(atom_76_29,atom_76_31).
first_bound_atom(bond1664,atom_76_29).
second_bound_atom(bond1664,atom_76_31).
single_bond(bond1664).
non_stereo_bond(bond1664).
either_ring_or_chain_topology(bond1664).
unmarked(bond1664).
has_binding_with(atom_76_29,atom_76_40).
first_bound_atom(bond1665,atom_76_29).
second_bound_atom(bond1665,atom_76_40).
single_bond(bond1665).
non_stereo_bond(bond1665).
either_ring_or_chain_topology(bond1665).
unmarked(bond1665).
has_binding_with(atom_76_29,atom_76_30).
first_bound_atom(bond1666,atom_76_29).
second_bound_atom(bond1666,atom_76_30).
single_bond(bond1666).
non_stereo_bond(bond1666).
either_ring_or_chain_topology(bond1666).
unmarked(bond1666).
has_binding_with(atom_76_30,atom_76_37).
first_bound_atom(bond1667,atom_76_30).
second_bound_atom(bond1667,atom_76_37).
single_bond(bond1667).
non_stereo_bond(bond1667).
either_ring_or_chain_topology(bond1667).
unmarked(bond1667).
has_binding_with(atom_76_31,atom_76_34).
first_bound_atom(bond1668,atom_76_31).
second_bound_atom(bond1668,atom_76_34).
single_bond(bond1668).
non_stereo_bond(bond1668).
either_ring_or_chain_topology(bond1668).
unmarked(bond1668).
has_binding_with(atom_76_32,atom_76_33).
first_bound_atom(bond1669,atom_76_32).
second_bound_atom(bond1669,atom_76_33).
single_bond(bond1669).
non_stereo_bond(bond1669).
either_ring_or_chain_topology(bond1669).
unmarked(bond1669).
has_binding_with(atom_76_32,atom_76_41).
first_bound_atom(bond1670,atom_76_32).
second_bound_atom(bond1670,atom_76_41).
double_bond(bond1670).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1670).
either_ring_or_chain_topology(bond1670).
unmarked(bond1670).
has_binding_with(atom_76_34,atom_76_35).
first_bound_atom(bond1671,atom_76_34).
second_bound_atom(bond1671,atom_76_35).
single_bond(bond1671).
non_stereo_bond(bond1671).
either_ring_or_chain_topology(bond1671).
unmarked(bond1671).
has_binding_with(atom_76_34,atom_76_36).
first_bound_atom(bond1672,atom_76_34).
second_bound_atom(bond1672,atom_76_36).
double_bond(bond1672).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1672).
either_ring_or_chain_topology(bond1672).
unmarked(bond1672).
has_binding_with(atom_76_37,atom_76_38).
first_bound_atom(bond1673,atom_76_37).
second_bound_atom(bond1673,atom_76_38).
double_bond(bond1673).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1673).
either_ring_or_chain_topology(bond1673).
unmarked(bond1673).
has_binding_with(atom_76_37,atom_76_39).
first_bound_atom(bond1674,atom_76_37).
second_bound_atom(bond1674,atom_76_39).
single_bond(bond1674).
non_stereo_bond(bond1674).
either_ring_or_chain_topology(bond1674).
unmarked(bond1674).
is_atom(atom_76_1).
atom_number(molecule76,atom_76_1,1).
atom_coordinate_x(atom_76_1,3.9906).
atom_coordinate_y(atom_76_1,-4.5693).
atom_coordinate_z(atom_76_1,0.0000).
atom_symbol(atom_76_1,c).
mass_difference(atom_76_1,0).
charge(atom_76_1,0).
atom_atom_mapping_number(atom_76_1,0).
is_atom(atom_76_2).
atom_number(molecule76,atom_76_2,2).
atom_coordinate_x(atom_76_2,2.6538).
atom_coordinate_y(atom_76_2,-4.5693).
atom_coordinate_z(atom_76_2,0.0000).
atom_symbol(atom_76_2,c).
mass_difference(atom_76_2,0).
charge(atom_76_2,0).
atom_atom_mapping_number(atom_76_2,0).
is_atom(atom_76_3).
atom_number(molecule76,atom_76_3,3).
atom_coordinate_x(atom_76_3,4.6491).
atom_coordinate_y(atom_76_3,-3.4519).
atom_coordinate_z(atom_76_3,0.0000).
atom_symbol(atom_76_3,c).
mass_difference(atom_76_3,0).
charge(atom_76_3,0).
atom_atom_mapping_number(atom_76_3,0).
is_atom(atom_76_4).
atom_number(molecule76,atom_76_4,4).
atom_coordinate_x(atom_76_4,4.6491).
atom_coordinate_y(atom_76_4,-5.7864).
atom_coordinate_z(atom_76_4,0.0000).
atom_symbol(atom_76_4,c).
mass_difference(atom_76_4,0).
charge(atom_76_4,0).
atom_atom_mapping_number(atom_76_4,0).
is_atom(atom_76_5).
atom_number(molecule76,atom_76_5,5).
atom_coordinate_x(atom_76_5,1.9953).
atom_coordinate_y(atom_76_5,-3.4519).
atom_coordinate_z(atom_76_5,0.0000).
atom_symbol(atom_76_5,c).
mass_difference(atom_76_5,0).
charge(atom_76_5,0).
atom_atom_mapping_number(atom_76_5,0).
is_atom(atom_76_6).
atom_number(molecule76,atom_76_6,6).
atom_coordinate_x(atom_76_6,3.9906).
atom_coordinate_y(atom_76_6,-2.3146).
atom_coordinate_z(atom_76_6,0.0000).
atom_symbol(atom_76_6,c).
mass_difference(atom_76_6,0).
charge(atom_76_6,0).
atom_atom_mapping_number(atom_76_6,0).
is_atom(atom_76_7).
atom_number(molecule76,atom_76_7,7).
atom_coordinate_x(atom_76_7,5.9859).
atom_coordinate_y(atom_76_7,-3.4519).
atom_coordinate_z(atom_76_7,0.0000).
atom_symbol(atom_76_7,c).
mass_difference(atom_76_7,0).
charge(atom_76_7,0).
atom_atom_mapping_number(atom_76_7,0).
is_atom(atom_76_8).
atom_number(molecule76,atom_76_8,8).
atom_coordinate_x(atom_76_8,9.9766).
atom_coordinate_y(atom_76_8,-1.1972).
atom_coordinate_z(atom_76_8,0.0000).
atom_symbol(atom_76_8,n).
mass_difference(atom_76_8,0).
charge(atom_76_8,0).
atom_atom_mapping_number(atom_76_8,0).
is_atom(atom_76_9).
atom_number(molecule76,atom_76_9,9).
atom_coordinate_x(atom_76_9,5.9859).
atom_coordinate_y(atom_76_9,-1.1972).
atom_coordinate_z(atom_76_9,0.0000).
atom_symbol(atom_76_9,c).
mass_difference(atom_76_9,0).
charge(atom_76_9,0).
atom_atom_mapping_number(atom_76_9,0).
is_atom(atom_76_10).
atom_number(molecule76,atom_76_10,10).
atom_coordinate_x(atom_76_10,4.6491).
atom_coordinate_y(atom_76_10,-1.1972).
atom_coordinate_z(atom_76_10,0.0000).
atom_symbol(atom_76_10,c).
mass_difference(atom_76_10,0).
charge(atom_76_10,0).
atom_atom_mapping_number(atom_76_10,0).
is_atom(atom_76_11).
atom_number(molecule76,atom_76_11,11).
atom_coordinate_x(atom_76_11,6.6643).
atom_coordinate_y(atom_76_11,-2.3146).
atom_coordinate_z(atom_76_11,0.0000).
atom_symbol(atom_76_11,c).
mass_difference(atom_76_11,0).
charge(atom_76_11,0).
atom_atom_mapping_number(atom_76_11,0).
is_atom(atom_76_12).
atom_number(molecule76,atom_76_12,12).
atom_coordinate_x(atom_76_12,1.9953).
atom_coordinate_y(atom_76_12,-5.7864).
atom_coordinate_z(atom_76_12,0.0000).
atom_symbol(atom_76_12,c).
mass_difference(atom_76_12,0).
charge(atom_76_12,0).
atom_atom_mapping_number(atom_76_12,0).
is_atom(atom_76_13).
atom_number(molecule76,atom_76_13,13).
atom_coordinate_x(atom_76_13,6.6643).
atom_coordinate_y(atom_76_13,0.0000).
atom_coordinate_z(atom_76_13,0.0000).
atom_symbol(atom_76_13,o).
mass_difference(atom_76_13,0).
charge(atom_76_13,0).
atom_atom_mapping_number(atom_76_13,0).
is_atom(atom_76_14).
atom_number(molecule76,atom_76_14,14).
atom_coordinate_x(atom_76_14,7.9812).
atom_coordinate_y(atom_76_14,0.0000).
atom_coordinate_z(atom_76_14,0.0000).
atom_symbol(atom_76_14,c).
mass_difference(atom_76_14,0).
charge(atom_76_14,0).
atom_atom_mapping_number(atom_76_14,0).
is_atom(atom_76_15).
atom_number(molecule76,atom_76_15,15).
atom_coordinate_x(atom_76_15,8.6397).
atom_coordinate_y(atom_76_15,-1.1972).
atom_coordinate_z(atom_76_15,0.0000).
atom_symbol(atom_76_15,c).
mass_difference(atom_76_15,0).
charge(atom_76_15,0).
atom_atom_mapping_number(atom_76_15,0).
is_atom(atom_76_16).
atom_number(molecule76,atom_76_16,16).
atom_coordinate_x(atom_76_16,0.6585).
atom_coordinate_y(atom_76_16,-3.4519).
atom_coordinate_z(atom_76_16,0.0000).
atom_symbol(atom_76_16,c).
mass_difference(atom_76_16,0).
charge(atom_76_16,0).
atom_atom_mapping_number(atom_76_16,0).
is_atom(atom_76_17).
atom_number(molecule76,atom_76_17,17).
atom_coordinate_x(atom_76_17,2.6538).
atom_coordinate_y(atom_76_17,-2.3146).
atom_coordinate_z(atom_76_17,0.0000).
atom_symbol(atom_76_17,c).
mass_difference(atom_76_17,0).
charge(atom_76_17,0).
atom_atom_mapping_number(atom_76_17,0).
is_atom(atom_76_18).
atom_number(molecule76,atom_76_18,18).
atom_coordinate_x(atom_76_18,5.9859).
atom_coordinate_y(atom_76_18,-5.7864).
atom_coordinate_z(atom_76_18,0.0000).
atom_symbol(atom_76_18,c).
mass_difference(atom_76_18,0).
charge(atom_76_18,0).
atom_atom_mapping_number(atom_76_18,0).
is_atom(atom_76_19).
atom_number(molecule76,atom_76_19,19).
atom_coordinate_x(atom_76_19,3.9906).
atom_coordinate_y(atom_76_19,-6.9237).
atom_coordinate_z(atom_76_19,0.0000).
atom_symbol(atom_76_19,c).
mass_difference(atom_76_19,0).
charge(atom_76_19,0).
atom_atom_mapping_number(atom_76_19,0).
is_atom(atom_76_20).
atom_number(molecule76,atom_76_20,20).
atom_coordinate_x(atom_76_20,10.6350).
atom_coordinate_y(atom_76_20,-2.3146).
atom_coordinate_z(atom_76_20,0.0000).
atom_symbol(atom_76_20,c).
mass_difference(atom_76_20,0).
charge(atom_76_20,0).
atom_atom_mapping_number(atom_76_20,0).
is_atom(atom_76_21).
atom_number(molecule76,atom_76_21,21).
atom_coordinate_x(atom_76_21,10.6350).
atom_coordinate_y(atom_76_21,0.0000).
atom_coordinate_z(atom_76_21,0.0000).
atom_symbol(atom_76_21,c).
mass_difference(atom_76_21,0).
charge(atom_76_21,0).
atom_atom_mapping_number(atom_76_21,0).
is_atom(atom_76_22).
atom_number(molecule76,atom_76_22,22).
atom_coordinate_x(atom_76_22,2.6538).
atom_coordinate_y(atom_76_22,-6.9237).
atom_coordinate_z(atom_76_22,0.0000).
atom_symbol(atom_76_22,c).
mass_difference(atom_76_22,0).
charge(atom_76_22,0).
atom_atom_mapping_number(atom_76_22,0).
is_atom(atom_76_23).
atom_number(molecule76,atom_76_23,23).
atom_coordinate_x(atom_76_23,4.6491).
atom_coordinate_y(atom_76_23,-8.1010).
atom_coordinate_z(atom_76_23,0.0000).
atom_symbol(atom_76_23,c).
mass_difference(atom_76_23,0).
charge(atom_76_23,0).
atom_atom_mapping_number(atom_76_23,0).
is_atom(atom_76_24).
atom_number(molecule76,atom_76_24,24).
atom_coordinate_x(atom_76_24,0.0000).
atom_coordinate_y(atom_76_24,-2.3146).
atom_coordinate_z(atom_76_24,0.0000).
atom_symbol(atom_76_24,c).
mass_difference(atom_76_24,0).
charge(atom_76_24,0).
atom_atom_mapping_number(atom_76_24,0).
is_atom(atom_76_25).
atom_number(molecule76,atom_76_25,25).
atom_coordinate_x(atom_76_25,1.9953).
atom_coordinate_y(atom_76_25,-1.1972).
atom_coordinate_z(atom_76_25,0.0000).
atom_symbol(atom_76_25,c).
mass_difference(atom_76_25,0).
charge(atom_76_25,0).
atom_atom_mapping_number(atom_76_25,0).
is_atom(atom_76_26).
atom_number(molecule76,atom_76_26,26).
atom_coordinate_x(atom_76_26,6.6643).
atom_coordinate_y(atom_76_26,-6.9237).
atom_coordinate_z(atom_76_26,0.0000).
atom_symbol(atom_76_26,c).
mass_difference(atom_76_26,0).
charge(atom_76_26,0).
atom_atom_mapping_number(atom_76_26,0).
is_atom(atom_76_27).
atom_number(molecule76,atom_76_27,27).
atom_coordinate_x(atom_76_27,0.6585).
atom_coordinate_y(atom_76_27,-1.1972).
atom_coordinate_z(atom_76_27,0.0000).
atom_symbol(atom_76_27,c).
mass_difference(atom_76_27,0).
charge(atom_76_27,0).
atom_atom_mapping_number(atom_76_27,0).
is_atom(atom_76_28).
atom_number(molecule76,atom_76_28,28).
atom_coordinate_x(atom_76_28,5.9859).
atom_coordinate_y(atom_76_28,-8.1010).
atom_coordinate_z(atom_76_28,0.0000).
atom_symbol(atom_76_28,c).
mass_difference(atom_76_28,0).
charge(atom_76_28,0).
atom_atom_mapping_number(atom_76_28,0).
is_atom(atom_76_29).
atom_number(molecule76,atom_76_29,29).
atom_coordinate_x(atom_76_29,16.6409).
atom_coordinate_y(atom_76_29,-4.1702).
atom_coordinate_z(atom_76_29,0.0000).
atom_symbol(atom_76_29,c).
mass_difference(atom_76_29,0).
charge(atom_76_29,0).
atom_atom_mapping_number(atom_76_29,0).
is_atom(atom_76_30).
atom_number(molecule76,atom_76_30,30).
atom_coordinate_x(atom_76_30,17.9578).
atom_coordinate_y(atom_76_30,-4.1702).
atom_coordinate_z(atom_76_30,0.0000).
atom_symbol(atom_76_30,c).
mass_difference(atom_76_30,0).
charge(atom_76_30,0).
atom_atom_mapping_number(atom_76_30,0).
is_atom(atom_76_31).
atom_number(molecule76,atom_76_31,31).
atom_coordinate_x(atom_76_31,15.3040).
atom_coordinate_y(atom_76_31,-4.1702).
atom_coordinate_z(atom_76_31,0.0000).
atom_symbol(atom_76_31,c).
mass_difference(atom_76_31,0).
charge(atom_76_31,0).
atom_atom_mapping_number(atom_76_31,0).
is_atom(atom_76_32).
atom_number(molecule76,atom_76_32,32).
atom_coordinate_x(atom_76_32,16.6409).
atom_coordinate_y(atom_76_32,-5.5071).
atom_coordinate_z(atom_76_32,0.0000).
atom_symbol(atom_76_32,c).
mass_difference(atom_76_32,0).
charge(atom_76_32,0).
atom_atom_mapping_number(atom_76_32,0).
is_atom(atom_76_33).
atom_number(molecule76,atom_76_33,33).
atom_coordinate_x(atom_76_33,15.5036).
atom_coordinate_y(atom_76_33,-6.1655).
atom_coordinate_z(atom_76_33,0.0000).
atom_symbol(atom_76_33,o).
mass_difference(atom_76_33,0).
charge(atom_76_33,0).
atom_atom_mapping_number(atom_76_33,0).
is_atom(atom_76_34).
atom_number(molecule76,atom_76_34,34).
atom_coordinate_x(atom_76_34,14.6456).
atom_coordinate_y(atom_76_34,-3.0329).
atom_coordinate_z(atom_76_34,0.0000).
atom_symbol(atom_76_34,c).
mass_difference(atom_76_34,0).
charge(atom_76_34,0).
atom_atom_mapping_number(atom_76_34,0).
is_atom(atom_76_35).
atom_number(molecule76,atom_76_35,35).
atom_coordinate_x(atom_76_35,13.2888).
atom_coordinate_y(atom_76_35,-3.0329).
atom_coordinate_z(atom_76_35,0.0000).
atom_symbol(atom_76_35,o).
mass_difference(atom_76_35,0).
charge(atom_76_35,0).
atom_atom_mapping_number(atom_76_35,0).
is_atom(atom_76_36).
atom_number(molecule76,atom_76_36,36).
atom_coordinate_x(atom_76_36,15.3040).
atom_coordinate_y(atom_76_36,-1.9155).
atom_coordinate_z(atom_76_36,0.0000).
atom_symbol(atom_76_36,o).
mass_difference(atom_76_36,0).
charge(atom_76_36,0).
atom_atom_mapping_number(atom_76_36,0).
is_atom(atom_76_37).
atom_number(molecule76,atom_76_37,37).
atom_coordinate_x(atom_76_37,18.6163).
atom_coordinate_y(atom_76_37,-3.0329).
atom_coordinate_z(atom_76_37,0.0000).
atom_symbol(atom_76_37,c).
mass_difference(atom_76_37,0).
charge(atom_76_37,0).
atom_atom_mapping_number(atom_76_37,0).
is_atom(atom_76_38).
atom_number(molecule76,atom_76_38,38).
atom_coordinate_x(atom_76_38,17.9578).
atom_coordinate_y(atom_76_38,-1.8556).
atom_coordinate_z(atom_76_38,0.0000).
atom_symbol(atom_76_38,o).
mass_difference(atom_76_38,0).
charge(atom_76_38,0).
atom_atom_mapping_number(atom_76_38,0).
is_atom(atom_76_39).
atom_number(molecule76,atom_76_39,39).
atom_coordinate_x(atom_76_39,19.9531).
atom_coordinate_y(atom_76_39,-3.0329).
atom_coordinate_z(atom_76_39,0.0000).
atom_symbol(atom_76_39,o).
mass_difference(atom_76_39,0).
charge(atom_76_39,0).
atom_atom_mapping_number(atom_76_39,0).
is_atom(atom_76_40).
atom_number(molecule76,atom_76_40,40).
atom_coordinate_x(atom_76_40,16.6409).
atom_coordinate_y(atom_76_40,-2.8533).
atom_coordinate_z(atom_76_40,0.0000).
atom_symbol(atom_76_40,o).
mass_difference(atom_76_40,0).
charge(atom_76_40,0).
atom_atom_mapping_number(atom_76_40,0).
is_atom(atom_76_41).
atom_number(molecule76,atom_76_41,41).
atom_coordinate_x(atom_76_41,17.8381).
atom_coordinate_y(atom_76_41,-6.1655).
atom_coordinate_z(atom_76_41,0.0000).
atom_symbol(atom_76_41,o).
mass_difference(atom_76_41,0).
charge(atom_76_41,0).
atom_atom_mapping_number(atom_76_41,0).
dsstox_rid(molecule76,22383).
dsstox_cid(molecule76,1301).
dsstox_generic_sid(molecule76,21301).
% const8024ac33c7002445bc318f9ad10d551e546fe7509bc2cdf44ed2b6b7 --> 76_NCTRER_v4b
dsstox_fileid(molecule76,const8024ac33c7002445bc318f9ad10d551e546fe7509bc2cdf44ed2b6b7).
structure_formula(molecule76,c32h37no8).
structure_molecularweight(molecule76,563.6381).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule76,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
% constc568a03f6bfb1c2c21e9f98bab54a2ddea1fa5036ecbae3630c82ae7 --> complex citric acid (C6H8O7)
structure_testedform_definedorganic(molecule76,constc568a03f6bfb1c2c21e9f98bab54a2ddea1fa5036ecbae3630c82ae7).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule76,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const56f687015512f3c6b6310958387227588cd3e8f102694217d976a4a4 --> tamoxifen citrate
testsubstance_chemicalname(molecule76,const56f687015512f3c6b6310958387227588cd3e8f102694217d976a4a4).
% const4417fe39f8ccf9e8e58f97181e39009bd1c0276b372f669838c94b8d --> 54965-24-1
testsubstance_casrn(molecule76,const4417fe39f8ccf9e8e58f97181e39009bd1c0276b372f669838c94b8d).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule76,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule76,stereochem).
% const68afaba27b65e09f290cfa5281863039d07151fdaef87920657d8a20 --> 2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate (salt)
structure_chemicalname_iupac(molecule76,const68afaba27b65e09f290cfa5281863039d07151fdaef87920657d8a20).
% const440389be97c7a73a44d5988fdab7b9873b0468a7bd1663fea204e0dd --> CC/C(C2=CC=CC=C2)=C(C1=CC=CC=C1)/C(C=C3)=CC=C3OCCN(C)C.OC(C(CC(O)=O)(O)CC(O)=O)=O
structure_smiles(molecule76,const440389be97c7a73a44d5988fdab7b9873b0468a7bd1663fea204e0dd).
% const8e0594f222370cedaf2bb7ed232cc16c26de88ecd9e682bc61f877e1 --> CN(C)CCOC3=CC=C(C=C3)\C(C2=CC=CC=C2)=C(CC)/C1=CC=CC=C1
structure_parent_smiles(molecule76,const8e0594f222370cedaf2bb7ed232cc16c26de88ecd9e682bc61f877e1).
% constdffa0f4a40295f92f258d3102d9d8b7d22c20c6f010559cb0178ca4e --> InChI=1/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;/f/h;7,9,11H
structure_inchi(molecule76,constdffa0f4a40295f92f258d3102d9d8b7d22c20c6f010559cb0178ca4e).
% const54114ab0a964c477303be71b81a62cfddaf401551513efa9d22a339e --> FQZYTYWMLGAPFJ-AZWDOQOLDO
structure_inchikey(molecule76,const54114ab0a964c477303be71b81a62cfddaf401551513efa9d22a339e).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule76,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule76,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule76,rat).
% const81cf773834dd97b90144ff17d4682aea9d6326016d8230c5fedcd63e --> DES Triphenylethylenes
chemclass_erb(molecule76,const81cf773834dd97b90144ff17d4682aea9d6326016d8230c5fedcd63e).
er_rba(molecule76,1.62).
log_er_rba(molecule76,0.21).
mean_er_rba_chemclass(molecule76,2.14).
f1_ring(molecule76,1).
f2_aromaticring(molecule76,1).
f3_phenolicring(molecule76,0).
f4_heteroatom(molecule76,0).
f5_phenol3nphenyl(molecule76,0).
f6_otherkeyfeatures(molecule76,1).
logp(molecule76,6.3).
number_of_atoms(molecule77,29).
number_of_bonds(molecule77,31).
number_of_atom_lists(molecule77,0).
has_binding_with(atom_77_1,atom_77_2).
first_bound_atom(bond1675,atom_77_1).
second_bound_atom(bond1675,atom_77_2).
double_bond(bond1675).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1675).
either_ring_or_chain_topology(bond1675).
unmarked(bond1675).
has_binding_with(atom_77_1,atom_77_3).
first_bound_atom(bond1676,atom_77_1).
second_bound_atom(bond1676,atom_77_3).
single_bond(bond1676).
non_stereo_bond(bond1676).
either_ring_or_chain_topology(bond1676).
unmarked(bond1676).
has_binding_with(atom_77_1,atom_77_4).
first_bound_atom(bond1677,atom_77_1).
second_bound_atom(bond1677,atom_77_4).
single_bond(bond1677).
non_stereo_bond(bond1677).
either_ring_or_chain_topology(bond1677).
unmarked(bond1677).
has_binding_with(atom_77_2,atom_77_5).
first_bound_atom(bond1678,atom_77_2).
second_bound_atom(bond1678,atom_77_5).
single_bond(bond1678).
non_stereo_bond(bond1678).
either_ring_or_chain_topology(bond1678).
unmarked(bond1678).
has_binding_with(atom_77_2,atom_77_12).
first_bound_atom(bond1679,atom_77_2).
second_bound_atom(bond1679,atom_77_12).
single_bond(bond1679).
non_stereo_bond(bond1679).
either_ring_or_chain_topology(bond1679).
unmarked(bond1679).
has_binding_with(atom_77_3,atom_77_6).
first_bound_atom(bond1680,atom_77_3).
second_bound_atom(bond1680,atom_77_6).
single_bond(bond1680).
non_stereo_bond(bond1680).
either_ring_or_chain_topology(bond1680).
unmarked(bond1680).
has_binding_with(atom_77_3,atom_77_7).
first_bound_atom(bond1681,atom_77_3).
second_bound_atom(bond1681,atom_77_7).
double_bond(bond1681).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1681).
either_ring_or_chain_topology(bond1681).
unmarked(bond1681).
has_binding_with(atom_77_4,atom_77_18).
first_bound_atom(bond1682,atom_77_4).
second_bound_atom(bond1682,atom_77_18).
double_bond(bond1682).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1682).
either_ring_or_chain_topology(bond1682).
unmarked(bond1682).
has_binding_with(atom_77_4,atom_77_19).
first_bound_atom(bond1683,atom_77_4).
second_bound_atom(bond1683,atom_77_19).
single_bond(bond1683).
non_stereo_bond(bond1683).
either_ring_or_chain_topology(bond1683).
unmarked(bond1683).
has_binding_with(atom_77_5,atom_77_16).
first_bound_atom(bond1684,atom_77_5).
second_bound_atom(bond1684,atom_77_16).
single_bond(bond1684).
non_stereo_bond(bond1684).
either_ring_or_chain_topology(bond1684).
unmarked(bond1684).
has_binding_with(atom_77_5,atom_77_17).
first_bound_atom(bond1685,atom_77_5).
second_bound_atom(bond1685,atom_77_17).
double_bond(bond1685).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1685).
either_ring_or_chain_topology(bond1685).
unmarked(bond1685).
has_binding_with(atom_77_6,atom_77_10).
first_bound_atom(bond1686,atom_77_6).
second_bound_atom(bond1686,atom_77_10).
double_bond(bond1686).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1686).
either_ring_or_chain_topology(bond1686).
unmarked(bond1686).
has_binding_with(atom_77_7,atom_77_11).
first_bound_atom(bond1687,atom_77_7).
second_bound_atom(bond1687,atom_77_11).
single_bond(bond1687).
non_stereo_bond(bond1687).
either_ring_or_chain_topology(bond1687).
unmarked(bond1687).
has_binding_with(atom_77_8,atom_77_15).
first_bound_atom(bond1688,atom_77_8).
second_bound_atom(bond1688,atom_77_15).
single_bond(bond1688).
non_stereo_bond(bond1688).
either_ring_or_chain_topology(bond1688).
unmarked(bond1688).
has_binding_with(atom_77_8,atom_77_20).
first_bound_atom(bond1689,atom_77_8).
second_bound_atom(bond1689,atom_77_20).
single_bond(bond1689).
non_stereo_bond(bond1689).
either_ring_or_chain_topology(bond1689).
unmarked(bond1689).
has_binding_with(atom_77_8,atom_77_21).
first_bound_atom(bond1690,atom_77_8).
second_bound_atom(bond1690,atom_77_21).
single_bond(bond1690).
non_stereo_bond(bond1690).
either_ring_or_chain_topology(bond1690).
unmarked(bond1690).
has_binding_with(atom_77_9,atom_77_11).
first_bound_atom(bond1691,atom_77_9).
second_bound_atom(bond1691,atom_77_11).
double_bond(bond1691).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1691).
either_ring_or_chain_topology(bond1691).
unmarked(bond1691).
has_binding_with(atom_77_9,atom_77_13).
first_bound_atom(bond1692,atom_77_9).
second_bound_atom(bond1692,atom_77_13).
single_bond(bond1692).
non_stereo_bond(bond1692).
either_ring_or_chain_topology(bond1692).
unmarked(bond1692).
has_binding_with(atom_77_9,atom_77_10).
first_bound_atom(bond1693,atom_77_9).
second_bound_atom(bond1693,atom_77_10).
single_bond(bond1693).
non_stereo_bond(bond1693).
either_ring_or_chain_topology(bond1693).
unmarked(bond1693).
has_binding_with(atom_77_12,atom_77_22).
first_bound_atom(bond1694,atom_77_12).
second_bound_atom(bond1694,atom_77_22).
single_bond(bond1694).
non_stereo_bond(bond1694).
either_ring_or_chain_topology(bond1694).
unmarked(bond1694).
has_binding_with(atom_77_13,atom_77_14).
first_bound_atom(bond1695,atom_77_13).
second_bound_atom(bond1695,atom_77_14).
single_bond(bond1695).
non_stereo_bond(bond1695).
either_ring_or_chain_topology(bond1695).
unmarked(bond1695).
has_binding_with(atom_77_14,atom_77_15).
first_bound_atom(bond1696,atom_77_14).
second_bound_atom(bond1696,atom_77_15).
single_bond(bond1696).
non_stereo_bond(bond1696).
either_ring_or_chain_topology(bond1696).
unmarked(bond1696).
has_binding_with(atom_77_16,atom_77_24).
first_bound_atom(bond1697,atom_77_16).
second_bound_atom(bond1697,atom_77_24).
double_bond(bond1697).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1697).
either_ring_or_chain_topology(bond1697).
unmarked(bond1697).
has_binding_with(atom_77_17,atom_77_25).
first_bound_atom(bond1698,atom_77_17).
second_bound_atom(bond1698,atom_77_25).
single_bond(bond1698).
non_stereo_bond(bond1698).
either_ring_or_chain_topology(bond1698).
unmarked(bond1698).
has_binding_with(atom_77_18,atom_77_26).
first_bound_atom(bond1699,atom_77_18).
second_bound_atom(bond1699,atom_77_26).
single_bond(bond1699).
non_stereo_bond(bond1699).
either_ring_or_chain_topology(bond1699).
unmarked(bond1699).
has_binding_with(atom_77_19,atom_77_23).
first_bound_atom(bond1700,atom_77_19).
second_bound_atom(bond1700,atom_77_23).
double_bond(bond1700).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1700).
either_ring_or_chain_topology(bond1700).
unmarked(bond1700).
has_binding_with(atom_77_23,atom_77_28).
first_bound_atom(bond1701,atom_77_23).
second_bound_atom(bond1701,atom_77_28).
single_bond(bond1701).
non_stereo_bond(bond1701).
either_ring_or_chain_topology(bond1701).
unmarked(bond1701).
has_binding_with(atom_77_24,atom_77_27).
first_bound_atom(bond1702,atom_77_24).
second_bound_atom(bond1702,atom_77_27).
single_bond(bond1702).
non_stereo_bond(bond1702).
either_ring_or_chain_topology(bond1702).
unmarked(bond1702).
has_binding_with(atom_77_25,atom_77_27).
first_bound_atom(bond1703,atom_77_25).
second_bound_atom(bond1703,atom_77_27).
double_bond(bond1703).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1703).
either_ring_or_chain_topology(bond1703).
unmarked(bond1703).
has_binding_with(atom_77_26,atom_77_28).
first_bound_atom(bond1704,atom_77_26).
second_bound_atom(bond1704,atom_77_28).
double_bond(bond1704).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1704).
either_ring_or_chain_topology(bond1704).
unmarked(bond1704).
has_binding_with(atom_77_27,atom_77_29).
first_bound_atom(bond1705,atom_77_27).
second_bound_atom(bond1705,atom_77_29).
single_bond(bond1705).
non_stereo_bond(bond1705).
either_ring_or_chain_topology(bond1705).
unmarked(bond1705).
is_atom(atom_77_1).
atom_number(molecule77,atom_77_1,1).
atom_coordinate_x(atom_77_1,3.9882).
atom_coordinate_y(atom_77_1,-6.9022).
atom_coordinate_z(atom_77_1,0.0000).
atom_symbol(atom_77_1,c).
mass_difference(atom_77_1,0).
charge(atom_77_1,0).
atom_atom_mapping_number(atom_77_1,0).
is_atom(atom_77_2).
atom_number(molecule77,atom_77_2,2).
atom_coordinate_x(atom_77_2,2.6588).
atom_coordinate_y(atom_77_2,-6.9022).
atom_coordinate_z(atom_77_2,0.0000).
atom_symbol(atom_77_2,c).
mass_difference(atom_77_2,0).
charge(atom_77_2,0).
atom_atom_mapping_number(atom_77_2,0).
is_atom(atom_77_3).
atom_number(molecule77,atom_77_3,3).
atom_coordinate_x(atom_77_3,4.6582).
atom_coordinate_y(atom_77_3,-5.7536).
atom_coordinate_z(atom_77_3,0.0000).
atom_symbol(atom_77_3,c).
mass_difference(atom_77_3,0).
charge(atom_77_3,0).
atom_atom_mapping_number(atom_77_3,0).
is_atom(atom_77_4).
atom_number(molecule77,atom_77_4,4).
atom_coordinate_x(atom_77_4,4.6582).
atom_coordinate_y(atom_77_4,-8.0508).
atom_coordinate_z(atom_77_4,0.0000).
atom_symbol(atom_77_4,c).
mass_difference(atom_77_4,0).
charge(atom_77_4,0).
atom_atom_mapping_number(atom_77_4,0).
is_atom(atom_77_5).
atom_number(molecule77,atom_77_5,5).
atom_coordinate_x(atom_77_5,1.9888).
atom_coordinate_y(atom_77_5,-5.7536).
atom_coordinate_z(atom_77_5,0.0000).
atom_symbol(atom_77_5,c).
mass_difference(atom_77_5,0).
charge(atom_77_5,0).
atom_atom_mapping_number(atom_77_5,0).
is_atom(atom_77_6).
atom_number(molecule77,atom_77_6,6).
atom_coordinate_x(atom_77_6,3.9882).
atom_coordinate_y(atom_77_6,-4.6050).
atom_coordinate_z(atom_77_6,0.0000).
atom_symbol(atom_77_6,c).
mass_difference(atom_77_6,0).
charge(atom_77_6,0).
atom_atom_mapping_number(atom_77_6,0).
is_atom(atom_77_7).
atom_number(molecule77,atom_77_7,7).
atom_coordinate_x(atom_77_7,5.9876).
atom_coordinate_y(atom_77_7,-5.7536).
atom_coordinate_z(atom_77_7,0.0000).
atom_symbol(atom_77_7,c).
mass_difference(atom_77_7,0).
charge(atom_77_7,0).
atom_atom_mapping_number(atom_77_7,0).
is_atom(atom_77_8).
atom_number(molecule77,atom_77_8,8).
atom_coordinate_x(atom_77_8,9.9652).
atom_coordinate_y(atom_77_8,-1.1486).
atom_coordinate_z(atom_77_8,0.0000).
atom_symbol(atom_77_8,n).
mass_difference(atom_77_8,0).
charge(atom_77_8,0).
atom_atom_mapping_number(atom_77_8,0).
is_atom(atom_77_9).
atom_number(molecule77,atom_77_9,9).
atom_coordinate_x(atom_77_9,5.9876).
atom_coordinate_y(atom_77_9,-3.4458).
atom_coordinate_z(atom_77_9,0.0000).
atom_symbol(atom_77_9,c).
mass_difference(atom_77_9,0).
charge(atom_77_9,0).
atom_atom_mapping_number(atom_77_9,0).
is_atom(atom_77_10).
atom_number(molecule77,atom_77_10,10).
atom_coordinate_x(atom_77_10,4.6582).
atom_coordinate_y(atom_77_10,-3.4458).
atom_coordinate_z(atom_77_10,0.0000).
atom_symbol(atom_77_10,c).
mass_difference(atom_77_10,0).
charge(atom_77_10,0).
atom_atom_mapping_number(atom_77_10,0).
is_atom(atom_77_11).
atom_number(molecule77,atom_77_11,11).
atom_coordinate_x(atom_77_11,6.6470).
atom_coordinate_y(atom_77_11,-4.6050).
atom_coordinate_z(atom_77_11,0.0000).
atom_symbol(atom_77_11,c).
mass_difference(atom_77_11,0).
charge(atom_77_11,0).
atom_atom_mapping_number(atom_77_11,0).
is_atom(atom_77_12).
atom_number(molecule77,atom_77_12,12).
atom_coordinate_x(atom_77_12,1.9888).
atom_coordinate_y(atom_77_12,-8.0508).
atom_coordinate_z(atom_77_12,0.0000).
atom_symbol(atom_77_12,c).
mass_difference(atom_77_12,0).
charge(atom_77_12,0).
atom_atom_mapping_number(atom_77_12,0).
is_atom(atom_77_13).
atom_number(molecule77,atom_77_13,13).
atom_coordinate_x(atom_77_13,6.6470).
atom_coordinate_y(atom_77_13,-2.2972).
atom_coordinate_z(atom_77_13,0.0000).
atom_symbol(atom_77_13,o).
mass_difference(atom_77_13,0).
charge(atom_77_13,0).
atom_atom_mapping_number(atom_77_13,0).
is_atom(atom_77_14).
atom_number(molecule77,atom_77_14,14).
atom_coordinate_x(atom_77_14,7.9764).
atom_coordinate_y(atom_77_14,-2.2972).
atom_coordinate_z(atom_77_14,0.0000).
atom_symbol(atom_77_14,c).
mass_difference(atom_77_14,0).
charge(atom_77_14,0).
atom_atom_mapping_number(atom_77_14,0).
is_atom(atom_77_15).
atom_number(molecule77,atom_77_15,15).
atom_coordinate_x(atom_77_15,8.6464).
atom_coordinate_y(atom_77_15,-1.1486).
atom_coordinate_z(atom_77_15,0.0000).
atom_symbol(atom_77_15,c).
mass_difference(atom_77_15,0).
charge(atom_77_15,0).
atom_atom_mapping_number(atom_77_15,0).
is_atom(atom_77_16).
atom_number(molecule77,atom_77_16,16).
atom_coordinate_x(atom_77_16,0.6594).
atom_coordinate_y(atom_77_16,-5.7536).
atom_coordinate_z(atom_77_16,0.0000).
atom_symbol(atom_77_16,c).
mass_difference(atom_77_16,0).
charge(atom_77_16,0).
atom_atom_mapping_number(atom_77_16,0).
is_atom(atom_77_17).
atom_number(molecule77,atom_77_17,17).
atom_coordinate_x(atom_77_17,2.6588).
atom_coordinate_y(atom_77_17,-4.6050).
atom_coordinate_z(atom_77_17,0.0000).
atom_symbol(atom_77_17,c).
mass_difference(atom_77_17,0).
charge(atom_77_17,0).
atom_atom_mapping_number(atom_77_17,0).
is_atom(atom_77_18).
atom_number(molecule77,atom_77_18,18).
atom_coordinate_x(atom_77_18,5.9876).
atom_coordinate_y(atom_77_18,-8.0508).
atom_coordinate_z(atom_77_18,0.0000).
atom_symbol(atom_77_18,c).
mass_difference(atom_77_18,0).
charge(atom_77_18,0).
atom_atom_mapping_number(atom_77_18,0).
is_atom(atom_77_19).
atom_number(molecule77,atom_77_19,19).
atom_coordinate_x(atom_77_19,3.9882).
atom_coordinate_y(atom_77_19,-9.2101).
atom_coordinate_z(atom_77_19,0.0000).
atom_symbol(atom_77_19,c).
mass_difference(atom_77_19,0).
charge(atom_77_19,0).
atom_atom_mapping_number(atom_77_19,0).
is_atom(atom_77_20).
atom_number(molecule77,atom_77_20,20).
atom_coordinate_x(atom_77_20,10.6352).
atom_coordinate_y(atom_77_20,-2.2972).
atom_coordinate_z(atom_77_20,0.0000).
atom_symbol(atom_77_20,c).
mass_difference(atom_77_20,0).
charge(atom_77_20,0).
atom_atom_mapping_number(atom_77_20,0).
is_atom(atom_77_21).
atom_number(molecule77,atom_77_21,21).
atom_coordinate_x(atom_77_21,10.6352).
atom_coordinate_y(atom_77_21,0.0000).
atom_coordinate_z(atom_77_21,0.0000).
atom_symbol(atom_77_21,c).
mass_difference(atom_77_21,0).
charge(atom_77_21,0).
atom_atom_mapping_number(atom_77_21,0).
is_atom(atom_77_22).
atom_number(molecule77,atom_77_22,22).
atom_coordinate_x(atom_77_22,2.6588).
atom_coordinate_y(atom_77_22,-9.2101).
atom_coordinate_z(atom_77_22,0.0000).
atom_symbol(atom_77_22,c).
mass_difference(atom_77_22,0).
charge(atom_77_22,0).
atom_atom_mapping_number(atom_77_22,0).
is_atom(atom_77_23).
atom_number(molecule77,atom_77_23,23).
atom_coordinate_x(atom_77_23,4.6582).
atom_coordinate_y(atom_77_23,-10.3587).
atom_coordinate_z(atom_77_23,0.0000).
atom_symbol(atom_77_23,c).
mass_difference(atom_77_23,0).
charge(atom_77_23,0).
atom_atom_mapping_number(atom_77_23,0).
is_atom(atom_77_24).
atom_number(molecule77,atom_77_24,24).
atom_coordinate_x(atom_77_24,0.0000).
atom_coordinate_y(atom_77_24,-4.6050).
atom_coordinate_z(atom_77_24,0.0000).
atom_symbol(atom_77_24,c).
mass_difference(atom_77_24,0).
charge(atom_77_24,0).
atom_atom_mapping_number(atom_77_24,0).
is_atom(atom_77_25).
atom_number(molecule77,atom_77_25,25).
atom_coordinate_x(atom_77_25,1.9888).
atom_coordinate_y(atom_77_25,-3.4458).
atom_coordinate_z(atom_77_25,0.0000).
atom_symbol(atom_77_25,c).
mass_difference(atom_77_25,0).
charge(atom_77_25,0).
atom_atom_mapping_number(atom_77_25,0).
is_atom(atom_77_26).
atom_number(molecule77,atom_77_26,26).
atom_coordinate_x(atom_77_26,6.6470).
atom_coordinate_y(atom_77_26,-9.2101).
atom_coordinate_z(atom_77_26,0.0000).
atom_symbol(atom_77_26,c).
mass_difference(atom_77_26,0).
charge(atom_77_26,0).
atom_atom_mapping_number(atom_77_26,0).
is_atom(atom_77_27).
atom_number(molecule77,atom_77_27,27).
atom_coordinate_x(atom_77_27,0.6594).
atom_coordinate_y(atom_77_27,-3.4458).
atom_coordinate_z(atom_77_27,0.0000).
atom_symbol(atom_77_27,c).
mass_difference(atom_77_27,0).
charge(atom_77_27,0).
atom_atom_mapping_number(atom_77_27,0).
is_atom(atom_77_28).
atom_number(molecule77,atom_77_28,28).
atom_coordinate_x(atom_77_28,5.9876).
atom_coordinate_y(atom_77_28,-10.3587).
atom_coordinate_z(atom_77_28,0.0000).
atom_symbol(atom_77_28,c).
mass_difference(atom_77_28,0).
charge(atom_77_28,0).
atom_atom_mapping_number(atom_77_28,0).
is_atom(atom_77_29).
atom_number(molecule77,atom_77_29,29).
atom_coordinate_x(atom_77_29,0.0000).
atom_coordinate_y(atom_77_29,-2.2972).
atom_coordinate_z(atom_77_29,0.0000).
atom_symbol(atom_77_29,o).
mass_difference(atom_77_29,0).
charge(atom_77_29,0).
atom_atom_mapping_number(atom_77_29,0).
dsstox_rid(molecule77,22384).
dsstox_cid(molecule77,2384).
dsstox_generic_sid(molecule77,22384).
% const548b6551735e50688499dc35c296ccac9d2807be914e398e2994ac6d --> 77_NCTRER_v4b
dsstox_fileid(molecule77,const548b6551735e50688499dc35c296ccac9d2807be914e398e2994ac6d).
structure_formula(molecule77,c26h29no2).
structure_molecularweight(molecule77,387.514).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule77,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule77,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule77,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% consta6195900cfb7abd9c98a8c4e410224364dd08e73400aff1c1bb14390 --> 4-hydroxy-tamoxifen
testsubstance_chemicalname(molecule77,consta6195900cfb7abd9c98a8c4e410224364dd08e73400aff1c1bb14390).
% const2c53668b84b63f9fee64737d5263919c51be2e605589c5dcb8184c89 --> 68047-06-3
testsubstance_casrn(molecule77,const2c53668b84b63f9fee64737d5263919c51be2e605589c5dcb8184c89).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule77,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule77,stereochem).
% const3c6b589860e66396ca5092955333228fc1cda37cf2d86784fd13ccac --> 4-{(1Z)-1-[{4-[2-(dimethylamino)ethoxy]phenyl}(phenyl)methylene]propyl}phenol
structure_chemicalname_iupac(molecule77,const3c6b589860e66396ca5092955333228fc1cda37cf2d86784fd13ccac).
% constbe64634038e93da0a971cf717a7d99d656de70963eca02a53c1d3557 --> OC3=CC=C(C=C3)/C(CC)=C(C1=CC=CC=C1)\C(C=C2)=CC=C2OCCN(C)C
structure_smiles(molecule77,constbe64634038e93da0a971cf717a7d99d656de70963eca02a53c1d3557).
% constbe64634038e93da0a971cf717a7d99d656de70963eca02a53c1d3557 --> OC3=CC=C(C=C3)/C(CC)=C(C1=CC=CC=C1)\C(C=C2)=CC=C2OCCN(C)C
structure_parent_smiles(molecule77,constbe64634038e93da0a971cf717a7d99d656de70963eca02a53c1d3557).
% const1cb2633868eb46b29abc6d4650553bf8f3d75f0bad0c4aa50bf85a95 --> InChI=1/C26H29NO2/c1-4-25(20-10-14-23(28)15-11-20)26(21-8-6-5-7-9-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
structure_inchi(molecule77,const1cb2633868eb46b29abc6d4650553bf8f3d75f0bad0c4aa50bf85a95).
% const03d06c479553a121ad03e62bcaca7c4ea875f7bb9274023720782e5d --> DODQJNMQWMSYGS-QPLCGJKRBG
structure_inchikey(molecule77,const03d06c479553a121ad03e62bcaca7c4ea875f7bb9274023720782e5d).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule77,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule77,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule77,rat).
% const81cf773834dd97b90144ff17d4682aea9d6326016d8230c5fedcd63e --> DES Triphenylethylenes
chemclass_erb(molecule77,const81cf773834dd97b90144ff17d4682aea9d6326016d8230c5fedcd63e).
er_rba(molecule77,173.8).
log_er_rba(molecule77,2.24).
mean_er_rba_chemclass(molecule77,2.14).
f1_ring(molecule77,1).
f2_aromaticring(molecule77,1).
f3_phenolicring(molecule77,1).
f4_heteroatom(molecule77,0).
f5_phenol3nphenyl(molecule77,1).
f6_otherkeyfeatures(molecule77,0).
logp(molecule77,5.82).
number_of_atoms(molecule78,42).
number_of_bonds(molecule78,43).
number_of_atom_lists(molecule78,0).
has_binding_with(atom_78_1,atom_78_2).
first_bound_atom(bond1706,atom_78_1).
second_bound_atom(bond1706,atom_78_2).
single_bond(bond1706).
non_stereo_bond(bond1706).
either_ring_or_chain_topology(bond1706).
unmarked(bond1706).
has_binding_with(atom_78_1,atom_78_6).
first_bound_atom(bond1707,atom_78_1).
second_bound_atom(bond1707,atom_78_6).
single_bond(bond1707).
non_stereo_bond(bond1707).
either_ring_or_chain_topology(bond1707).
unmarked(bond1707).
has_binding_with(atom_78_1,atom_78_10).
first_bound_atom(bond1708,atom_78_1).
second_bound_atom(bond1708,atom_78_10).
single_bond(bond1708).
non_stereo_bond(bond1708).
either_ring_or_chain_topology(bond1708).
unmarked(bond1708).
has_binding_with(atom_78_1,atom_78_13).
first_bound_atom(bond1709,atom_78_1).
second_bound_atom(bond1709,atom_78_13).
single_bond(bond1709).
non_stereo_bond(bond1709).
either_ring_or_chain_topology(bond1709).
unmarked(bond1709).
has_binding_with(atom_78_2,atom_78_3).
first_bound_atom(bond1710,atom_78_2).
second_bound_atom(bond1710,atom_78_3).
single_bond(bond1710).
non_stereo_bond(bond1710).
either_ring_or_chain_topology(bond1710).
unmarked(bond1710).
has_binding_with(atom_78_3,atom_78_4).
first_bound_atom(bond1711,atom_78_3).
second_bound_atom(bond1711,atom_78_4).
double_bond(bond1711).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1711).
either_ring_or_chain_topology(bond1711).
unmarked(bond1711).
has_binding_with(atom_78_3,atom_78_5).
first_bound_atom(bond1712,atom_78_3).
second_bound_atom(bond1712,atom_78_5).
single_bond(bond1712).
non_stereo_bond(bond1712).
either_ring_or_chain_topology(bond1712).
unmarked(bond1712).
has_binding_with(atom_78_6,atom_78_7).
first_bound_atom(bond1713,atom_78_6).
second_bound_atom(bond1713,atom_78_7).
single_bond(bond1713).
non_stereo_bond(bond1713).
either_ring_or_chain_topology(bond1713).
unmarked(bond1713).
has_binding_with(atom_78_7,atom_78_8).
first_bound_atom(bond1714,atom_78_7).
second_bound_atom(bond1714,atom_78_8).
double_bond(bond1714).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1714).
either_ring_or_chain_topology(bond1714).
unmarked(bond1714).
has_binding_with(atom_78_7,atom_78_9).
first_bound_atom(bond1715,atom_78_7).
second_bound_atom(bond1715,atom_78_9).
single_bond(bond1715).
non_stereo_bond(bond1715).
either_ring_or_chain_topology(bond1715).
unmarked(bond1715).
has_binding_with(atom_78_10,atom_78_11).
first_bound_atom(bond1716,atom_78_10).
second_bound_atom(bond1716,atom_78_11).
double_bond(bond1716).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1716).
either_ring_or_chain_topology(bond1716).
unmarked(bond1716).
has_binding_with(atom_78_10,atom_78_12).
first_bound_atom(bond1717,atom_78_10).
second_bound_atom(bond1717,atom_78_12).
single_bond(bond1717).
non_stereo_bond(bond1717).
either_ring_or_chain_topology(bond1717).
unmarked(bond1717).
has_binding_with(atom_78_14,atom_78_15).
first_bound_atom(bond1718,atom_78_14).
second_bound_atom(bond1718,atom_78_15).
double_bond(bond1718).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1718).
either_ring_or_chain_topology(bond1718).
unmarked(bond1718).
has_binding_with(atom_78_14,atom_78_23).
first_bound_atom(bond1719,atom_78_14).
second_bound_atom(bond1719,atom_78_23).
single_bond(bond1719).
non_stereo_bond(bond1719).
either_ring_or_chain_topology(bond1719).
unmarked(bond1719).
has_binding_with(atom_78_14,atom_78_37).
first_bound_atom(bond1720,atom_78_14).
second_bound_atom(bond1720,atom_78_37).
single_bond(bond1720).
non_stereo_bond(bond1720).
either_ring_or_chain_topology(bond1720).
unmarked(bond1720).
has_binding_with(atom_78_15,atom_78_16).
first_bound_atom(bond1721,atom_78_15).
second_bound_atom(bond1721,atom_78_16).
single_bond(bond1721).
non_stereo_bond(bond1721).
either_ring_or_chain_topology(bond1721).
unmarked(bond1721).
has_binding_with(atom_78_15,atom_78_17).
first_bound_atom(bond1722,atom_78_15).
second_bound_atom(bond1722,atom_78_17).
single_bond(bond1722).
non_stereo_bond(bond1722).
either_ring_or_chain_topology(bond1722).
unmarked(bond1722).
has_binding_with(atom_78_17,atom_78_18).
first_bound_atom(bond1723,atom_78_17).
second_bound_atom(bond1723,atom_78_18).
double_bond(bond1723).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1723).
either_ring_or_chain_topology(bond1723).
unmarked(bond1723).
has_binding_with(atom_78_17,atom_78_22).
first_bound_atom(bond1724,atom_78_17).
second_bound_atom(bond1724,atom_78_22).
single_bond(bond1724).
non_stereo_bond(bond1724).
either_ring_or_chain_topology(bond1724).
unmarked(bond1724).
has_binding_with(atom_78_18,atom_78_19).
first_bound_atom(bond1725,atom_78_18).
second_bound_atom(bond1725,atom_78_19).
single_bond(bond1725).
non_stereo_bond(bond1725).
either_ring_or_chain_topology(bond1725).
unmarked(bond1725).
has_binding_with(atom_78_19,atom_78_20).
first_bound_atom(bond1726,atom_78_19).
second_bound_atom(bond1726,atom_78_20).
double_bond(bond1726).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1726).
either_ring_or_chain_topology(bond1726).
unmarked(bond1726).
has_binding_with(atom_78_20,atom_78_21).
first_bound_atom(bond1727,atom_78_20).
second_bound_atom(bond1727,atom_78_21).
single_bond(bond1727).
non_stereo_bond(bond1727).
either_ring_or_chain_topology(bond1727).
unmarked(bond1727).
has_binding_with(atom_78_21,atom_78_22).
first_bound_atom(bond1728,atom_78_21).
second_bound_atom(bond1728,atom_78_22).
double_bond(bond1728).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1728).
either_ring_or_chain_topology(bond1728).
unmarked(bond1728).
has_binding_with(atom_78_23,atom_78_24).
first_bound_atom(bond1729,atom_78_23).
second_bound_atom(bond1729,atom_78_24).
double_bond(bond1729).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1729).
either_ring_or_chain_topology(bond1729).
unmarked(bond1729).
has_binding_with(atom_78_23,atom_78_28).
first_bound_atom(bond1730,atom_78_23).
second_bound_atom(bond1730,atom_78_28).
single_bond(bond1730).
non_stereo_bond(bond1730).
either_ring_or_chain_topology(bond1730).
unmarked(bond1730).
has_binding_with(atom_78_24,atom_78_25).
first_bound_atom(bond1731,atom_78_24).
second_bound_atom(bond1731,atom_78_25).
single_bond(bond1731).
non_stereo_bond(bond1731).
either_ring_or_chain_topology(bond1731).
unmarked(bond1731).
has_binding_with(atom_78_25,atom_78_26).
first_bound_atom(bond1732,atom_78_25).
second_bound_atom(bond1732,atom_78_26).
double_bond(bond1732).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1732).
either_ring_or_chain_topology(bond1732).
unmarked(bond1732).
has_binding_with(atom_78_26,atom_78_27).
first_bound_atom(bond1733,atom_78_26).
second_bound_atom(bond1733,atom_78_27).
single_bond(bond1733).
non_stereo_bond(bond1733).
either_ring_or_chain_topology(bond1733).
unmarked(bond1733).
has_binding_with(atom_78_26,atom_78_29).
first_bound_atom(bond1734,atom_78_26).
second_bound_atom(bond1734,atom_78_29).
single_bond(bond1734).
non_stereo_bond(bond1734).
either_ring_or_chain_topology(bond1734).
unmarked(bond1734).
has_binding_with(atom_78_27,atom_78_28).
first_bound_atom(bond1735,atom_78_27).
second_bound_atom(bond1735,atom_78_28).
double_bond(bond1735).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1735).
either_ring_or_chain_topology(bond1735).
unmarked(bond1735).
has_binding_with(atom_78_29,atom_78_30).
first_bound_atom(bond1736,atom_78_29).
second_bound_atom(bond1736,atom_78_30).
single_bond(bond1736).
non_stereo_bond(bond1736).
either_ring_or_chain_topology(bond1736).
unmarked(bond1736).
has_binding_with(atom_78_30,atom_78_31).
first_bound_atom(bond1737,atom_78_30).
second_bound_atom(bond1737,atom_78_31).
single_bond(bond1737).
non_stereo_bond(bond1737).
either_ring_or_chain_topology(bond1737).
unmarked(bond1737).
has_binding_with(atom_78_31,atom_78_32).
first_bound_atom(bond1738,atom_78_31).
second_bound_atom(bond1738,atom_78_32).
single_bond(bond1738).
non_stereo_bond(bond1738).
either_ring_or_chain_topology(bond1738).
unmarked(bond1738).
has_binding_with(atom_78_32,atom_78_33).
first_bound_atom(bond1739,atom_78_32).
second_bound_atom(bond1739,atom_78_33).
single_bond(bond1739).
non_stereo_bond(bond1739).
either_ring_or_chain_topology(bond1739).
unmarked(bond1739).
has_binding_with(atom_78_32,atom_78_35).
first_bound_atom(bond1740,atom_78_32).
second_bound_atom(bond1740,atom_78_35).
single_bond(bond1740).
non_stereo_bond(bond1740).
either_ring_or_chain_topology(bond1740).
unmarked(bond1740).
has_binding_with(atom_78_33,atom_78_34).
first_bound_atom(bond1741,atom_78_33).
second_bound_atom(bond1741,atom_78_34).
single_bond(bond1741).
non_stereo_bond(bond1741).
either_ring_or_chain_topology(bond1741).
unmarked(bond1741).
has_binding_with(atom_78_35,atom_78_36).
first_bound_atom(bond1742,atom_78_35).
second_bound_atom(bond1742,atom_78_36).
single_bond(bond1742).
non_stereo_bond(bond1742).
either_ring_or_chain_topology(bond1742).
unmarked(bond1742).
has_binding_with(atom_78_37,atom_78_38).
first_bound_atom(bond1743,atom_78_37).
second_bound_atom(bond1743,atom_78_38).
double_bond(bond1743).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1743).
either_ring_or_chain_topology(bond1743).
unmarked(bond1743).
has_binding_with(atom_78_37,atom_78_42).
first_bound_atom(bond1744,atom_78_37).
second_bound_atom(bond1744,atom_78_42).
single_bond(bond1744).
non_stereo_bond(bond1744).
either_ring_or_chain_topology(bond1744).
unmarked(bond1744).
has_binding_with(atom_78_38,atom_78_39).
first_bound_atom(bond1745,atom_78_38).
second_bound_atom(bond1745,atom_78_39).
single_bond(bond1745).
non_stereo_bond(bond1745).
either_ring_or_chain_topology(bond1745).
unmarked(bond1745).
has_binding_with(atom_78_39,atom_78_40).
first_bound_atom(bond1746,atom_78_39).
second_bound_atom(bond1746,atom_78_40).
double_bond(bond1746).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1746).
either_ring_or_chain_topology(bond1746).
unmarked(bond1746).
has_binding_with(atom_78_40,atom_78_41).
first_bound_atom(bond1747,atom_78_40).
second_bound_atom(bond1747,atom_78_41).
single_bond(bond1747).
non_stereo_bond(bond1747).
either_ring_or_chain_topology(bond1747).
unmarked(bond1747).
has_binding_with(atom_78_41,atom_78_42).
first_bound_atom(bond1748,atom_78_41).
second_bound_atom(bond1748,atom_78_42).
double_bond(bond1748).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1748).
either_ring_or_chain_topology(bond1748).
unmarked(bond1748).
is_atom(atom_78_1).
atom_number(molecule78,atom_78_1,1).
atom_coordinate_x(atom_78_1,5.8929).
atom_coordinate_y(atom_78_1,-9.9767).
atom_coordinate_z(atom_78_1,0.0000).
atom_symbol(atom_78_1,c).
mass_difference(atom_78_1,0).
charge(atom_78_1,0).
atom_atom_mapping_number(atom_78_1,0).
is_atom(atom_78_2).
atom_number(molecule78,atom_78_2,2).
atom_coordinate_x(atom_78_2,5.8929).
atom_coordinate_y(atom_78_2,-11.3070).
atom_coordinate_z(atom_78_2,0.0000).
atom_symbol(atom_78_2,c).
mass_difference(atom_78_2,0).
charge(atom_78_2,0).
atom_atom_mapping_number(atom_78_2,0).
is_atom(atom_78_3).
atom_number(molecule78,atom_78_3,3).
atom_coordinate_x(atom_78_3,4.7489).
atom_coordinate_y(atom_78_3,-11.9721).
atom_coordinate_z(atom_78_3,0.0000).
atom_symbol(atom_78_3,c).
mass_difference(atom_78_3,0).
charge(atom_78_3,0).
atom_atom_mapping_number(atom_78_3,0).
is_atom(atom_78_4).
atom_number(molecule78,atom_78_4,4).
atom_coordinate_x(atom_78_4,4.7489).
atom_coordinate_y(atom_78_4,-13.3023).
atom_coordinate_z(atom_78_4,0.0000).
atom_symbol(atom_78_4,o).
mass_difference(atom_78_4,0).
charge(atom_78_4,0).
atom_atom_mapping_number(atom_78_4,0).
is_atom(atom_78_5).
atom_number(molecule78,atom_78_5,5).
atom_coordinate_x(atom_78_5,3.5916).
atom_coordinate_y(atom_78_5,-11.3070).
atom_coordinate_z(atom_78_5,0.0000).
atom_symbol(atom_78_5,o).
mass_difference(atom_78_5,0).
charge(atom_78_5,0).
atom_atom_mapping_number(atom_78_5,0).
is_atom(atom_78_6).
atom_number(molecule78,atom_78_6,6).
atom_coordinate_x(atom_78_6,7.2232).
atom_coordinate_y(atom_78_6,-9.9767).
atom_coordinate_z(atom_78_6,0.0000).
atom_symbol(atom_78_6,c).
mass_difference(atom_78_6,0).
charge(atom_78_6,0).
atom_atom_mapping_number(atom_78_6,0).
is_atom(atom_78_7).
atom_number(molecule78,atom_78_7,7).
atom_coordinate_x(atom_78_7,7.8883).
atom_coordinate_y(atom_78_7,-11.1340).
atom_coordinate_z(atom_78_7,0.0000).
atom_symbol(atom_78_7,c).
mass_difference(atom_78_7,0).
charge(atom_78_7,0).
atom_atom_mapping_number(atom_78_7,0).
is_atom(atom_78_8).
atom_number(molecule78,atom_78_8,8).
atom_coordinate_x(atom_78_8,7.2232).
atom_coordinate_y(atom_78_8,-12.2780).
atom_coordinate_z(atom_78_8,0.0000).
atom_symbol(atom_78_8,o).
mass_difference(atom_78_8,0).
charge(atom_78_8,0).
atom_atom_mapping_number(atom_78_8,0).
is_atom(atom_78_9).
atom_number(molecule78,atom_78_9,9).
atom_coordinate_x(atom_78_9,9.2185).
atom_coordinate_y(atom_78_9,-11.1340).
atom_coordinate_z(atom_78_9,0.0000).
atom_symbol(atom_78_9,o).
mass_difference(atom_78_9,0).
charge(atom_78_9,0).
atom_atom_mapping_number(atom_78_9,0).
is_atom(atom_78_10).
atom_number(molecule78,atom_78_10,10).
atom_coordinate_x(atom_78_10,5.8929).
atom_coordinate_y(atom_78_10,-8.6465).
atom_coordinate_z(atom_78_10,0.0000).
atom_symbol(atom_78_10,c).
mass_difference(atom_78_10,0).
charge(atom_78_10,0).
atom_atom_mapping_number(atom_78_10,0).
is_atom(atom_78_11).
atom_number(molecule78,atom_78_11,11).
atom_coordinate_x(atom_78_11,7.0502).
atom_coordinate_y(atom_78_11,-7.9814).
atom_coordinate_z(atom_78_11,0.0000).
atom_symbol(atom_78_11,o).
mass_difference(atom_78_11,0).
charge(atom_78_11,0).
atom_atom_mapping_number(atom_78_11,0).
is_atom(atom_78_12).
atom_number(molecule78,atom_78_12,12).
atom_coordinate_x(atom_78_12,4.7489).
atom_coordinate_y(atom_78_12,-7.9814).
atom_coordinate_z(atom_78_12,0.0000).
atom_symbol(atom_78_12,o).
mass_difference(atom_78_12,0).
charge(atom_78_12,0).
atom_atom_mapping_number(atom_78_12,0).
is_atom(atom_78_13).
atom_number(molecule78,atom_78_13,13).
atom_coordinate_x(atom_78_13,4.5627).
atom_coordinate_y(atom_78_13,-9.9767).
atom_coordinate_z(atom_78_13,0.0000).
atom_symbol(atom_78_13,o).
mass_difference(atom_78_13,0).
charge(atom_78_13,0).
atom_atom_mapping_number(atom_78_13,0).
is_atom(atom_78_14).
atom_number(molecule78,atom_78_14,14).
atom_coordinate_x(atom_78_14,3.4586).
atom_coordinate_y(atom_78_14,-3.9907).
atom_coordinate_z(atom_78_14,0.0000).
atom_symbol(atom_78_14,c).
mass_difference(atom_78_14,0).
charge(atom_78_14,0).
atom_atom_mapping_number(atom_78_14,0).
is_atom(atom_78_15).
atom_number(molecule78,atom_78_15,15).
atom_coordinate_x(atom_78_15,3.4586).
atom_coordinate_y(atom_78_15,-2.6605).
atom_coordinate_z(atom_78_15,0.0000).
atom_symbol(atom_78_15,c).
mass_difference(atom_78_15,0).
charge(atom_78_15,0).
atom_atom_mapping_number(atom_78_15,0).
is_atom(atom_78_16).
atom_number(molecule78,atom_78_16,16).
atom_coordinate_x(atom_78_16,4.6026).
atom_coordinate_y(atom_78_16,-1.9953).
atom_coordinate_z(atom_78_16,0.0000).
atom_symbol(atom_78_16,cl).
mass_difference(atom_78_16,0).
charge(atom_78_16,0).
atom_atom_mapping_number(atom_78_16,0).
is_atom(atom_78_17).
atom_number(molecule78,atom_78_17,17).
atom_coordinate_x(atom_78_17,2.3013).
atom_coordinate_y(atom_78_17,-1.9953).
atom_coordinate_z(atom_78_17,0.0000).
atom_symbol(atom_78_17,c).
mass_difference(atom_78_17,0).
charge(atom_78_17,0).
atom_atom_mapping_number(atom_78_17,0).
is_atom(atom_78_18).
atom_number(molecule78,atom_78_18,18).
atom_coordinate_x(atom_78_18,1.1573).
atom_coordinate_y(atom_78_18,-2.6605).
atom_coordinate_z(atom_78_18,0.0000).
atom_symbol(atom_78_18,c).
mass_difference(atom_78_18,0).
charge(atom_78_18,0).
atom_atom_mapping_number(atom_78_18,0).
is_atom(atom_78_19).
atom_number(molecule78,atom_78_19,19).
atom_coordinate_x(atom_78_19,0.0000).
atom_coordinate_y(atom_78_19,-1.9953).
atom_coordinate_z(atom_78_19,0.0000).
atom_symbol(atom_78_19,c).
mass_difference(atom_78_19,0).
charge(atom_78_19,0).
atom_atom_mapping_number(atom_78_19,0).
is_atom(atom_78_20).
atom_number(molecule78,atom_78_20,20).
atom_coordinate_x(atom_78_20,0.0000).
atom_coordinate_y(atom_78_20,-0.6651).
atom_coordinate_z(atom_78_20,0.0000).
atom_symbol(atom_78_20,c).
mass_difference(atom_78_20,0).
charge(atom_78_20,0).
atom_atom_mapping_number(atom_78_20,0).
is_atom(atom_78_21).
atom_number(molecule78,atom_78_21,21).
atom_coordinate_x(atom_78_21,1.1573).
atom_coordinate_y(atom_78_21,0.0000).
atom_coordinate_z(atom_78_21,0.0000).
atom_symbol(atom_78_21,c).
mass_difference(atom_78_21,0).
charge(atom_78_21,0).
atom_atom_mapping_number(atom_78_21,0).
is_atom(atom_78_22).
atom_number(molecule78,atom_78_22,22).
atom_coordinate_x(atom_78_22,2.3013).
atom_coordinate_y(atom_78_22,-0.6651).
atom_coordinate_z(atom_78_22,0.0000).
atom_symbol(atom_78_22,c).
mass_difference(atom_78_22,0).
charge(atom_78_22,0).
atom_atom_mapping_number(atom_78_22,0).
is_atom(atom_78_23).
atom_number(molecule78,atom_78_23,23).
atom_coordinate_x(atom_78_23,4.6026).
atom_coordinate_y(atom_78_23,-4.6558).
atom_coordinate_z(atom_78_23,0.0000).
atom_symbol(atom_78_23,c).
mass_difference(atom_78_23,0).
charge(atom_78_23,0).
atom_atom_mapping_number(atom_78_23,0).
is_atom(atom_78_24).
atom_number(molecule78,atom_78_24,24).
atom_coordinate_x(atom_78_24,5.7599).
atom_coordinate_y(atom_78_24,-3.9907).
atom_coordinate_z(atom_78_24,0.0000).
atom_symbol(atom_78_24,c).
mass_difference(atom_78_24,0).
charge(atom_78_24,0).
atom_atom_mapping_number(atom_78_24,0).
is_atom(atom_78_25).
atom_number(molecule78,atom_78_25,25).
atom_coordinate_x(atom_78_25,6.9172).
atom_coordinate_y(atom_78_25,-4.6558).
atom_coordinate_z(atom_78_25,0.0000).
atom_symbol(atom_78_25,c).
mass_difference(atom_78_25,0).
charge(atom_78_25,0).
atom_atom_mapping_number(atom_78_25,0).
is_atom(atom_78_26).
atom_number(molecule78,atom_78_26,26).
atom_coordinate_x(atom_78_26,6.9172).
atom_coordinate_y(atom_78_26,-5.9860).
atom_coordinate_z(atom_78_26,0.0000).
atom_symbol(atom_78_26,c).
mass_difference(atom_78_26,0).
charge(atom_78_26,0).
atom_atom_mapping_number(atom_78_26,0).
is_atom(atom_78_27).
atom_number(molecule78,atom_78_27,27).
atom_coordinate_x(atom_78_27,5.7599).
atom_coordinate_y(atom_78_27,-6.6512).
atom_coordinate_z(atom_78_27,0.0000).
atom_symbol(atom_78_27,c).
mass_difference(atom_78_27,0).
charge(atom_78_27,0).
atom_atom_mapping_number(atom_78_27,0).
is_atom(atom_78_28).
atom_number(molecule78,atom_78_28,28).
atom_coordinate_x(atom_78_28,4.6026).
atom_coordinate_y(atom_78_28,-5.9860).
atom_coordinate_z(atom_78_28,0.0000).
atom_symbol(atom_78_28,c).
mass_difference(atom_78_28,0).
charge(atom_78_28,0).
atom_atom_mapping_number(atom_78_28,0).
is_atom(atom_78_29).
atom_number(molecule78,atom_78_29,29).
atom_coordinate_x(atom_78_29,8.0612).
atom_coordinate_y(atom_78_29,-6.6512).
atom_coordinate_z(atom_78_29,0.0000).
atom_symbol(atom_78_29,o).
mass_difference(atom_78_29,0).
charge(atom_78_29,0).
atom_atom_mapping_number(atom_78_29,0).
is_atom(atom_78_30).
atom_number(molecule78,atom_78_30,30).
atom_coordinate_x(atom_78_30,9.2185).
atom_coordinate_y(atom_78_30,-5.9860).
atom_coordinate_z(atom_78_30,0.0000).
atom_symbol(atom_78_30,c).
mass_difference(atom_78_30,0).
charge(atom_78_30,0).
atom_atom_mapping_number(atom_78_30,0).
is_atom(atom_78_31).
atom_number(molecule78,atom_78_31,31).
atom_coordinate_x(atom_78_31,9.2185).
atom_coordinate_y(atom_78_31,-4.6558).
atom_coordinate_z(atom_78_31,0.0000).
atom_symbol(atom_78_31,c).
mass_difference(atom_78_31,0).
charge(atom_78_31,0).
atom_atom_mapping_number(atom_78_31,0).
is_atom(atom_78_32).
atom_number(molecule78,atom_78_32,32).
atom_coordinate_x(atom_78_32,10.3625).
atom_coordinate_y(atom_78_32,-3.9907).
atom_coordinate_z(atom_78_32,0.0000).
atom_symbol(atom_78_32,n).
mass_difference(atom_78_32,0).
charge(atom_78_32,0).
atom_atom_mapping_number(atom_78_32,0).
is_atom(atom_78_33).
atom_number(molecule78,atom_78_33,33).
atom_coordinate_x(atom_78_33,10.3625).
atom_coordinate_y(atom_78_33,-2.6605).
atom_coordinate_z(atom_78_33,0.0000).
atom_symbol(atom_78_33,c).
mass_difference(atom_78_33,0).
charge(atom_78_33,0).
atom_atom_mapping_number(atom_78_33,0).
is_atom(atom_78_34).
atom_number(molecule78,atom_78_34,34).
atom_coordinate_x(atom_78_34,9.2185).
atom_coordinate_y(atom_78_34,-1.9953).
atom_coordinate_z(atom_78_34,0.0000).
atom_symbol(atom_78_34,c).
mass_difference(atom_78_34,0).
charge(atom_78_34,0).
atom_atom_mapping_number(atom_78_34,0).
is_atom(atom_78_35).
atom_number(molecule78,atom_78_35,35).
atom_coordinate_x(atom_78_35,11.5198).
atom_coordinate_y(atom_78_35,-4.6558).
atom_coordinate_z(atom_78_35,0.0000).
atom_symbol(atom_78_35,c).
mass_difference(atom_78_35,0).
charge(atom_78_35,0).
atom_atom_mapping_number(atom_78_35,0).
is_atom(atom_78_36).
atom_number(molecule78,atom_78_36,36).
atom_coordinate_x(atom_78_36,12.6771).
atom_coordinate_y(atom_78_36,-3.9907).
atom_coordinate_z(atom_78_36,0.0000).
atom_symbol(atom_78_36,c).
mass_difference(atom_78_36,0).
charge(atom_78_36,0).
atom_atom_mapping_number(atom_78_36,0).
is_atom(atom_78_37).
atom_number(molecule78,atom_78_37,37).
atom_coordinate_x(atom_78_37,2.3013).
atom_coordinate_y(atom_78_37,-4.6558).
atom_coordinate_z(atom_78_37,0.0000).
atom_symbol(atom_78_37,c).
mass_difference(atom_78_37,0).
charge(atom_78_37,0).
atom_atom_mapping_number(atom_78_37,0).
is_atom(atom_78_38).
atom_number(molecule78,atom_78_38,38).
atom_coordinate_x(atom_78_38,2.3013).
atom_coordinate_y(atom_78_38,-5.9860).
atom_coordinate_z(atom_78_38,0.0000).
atom_symbol(atom_78_38,c).
mass_difference(atom_78_38,0).
charge(atom_78_38,0).
atom_atom_mapping_number(atom_78_38,0).
is_atom(atom_78_39).
atom_number(molecule78,atom_78_39,39).
atom_coordinate_x(atom_78_39,1.1573).
atom_coordinate_y(atom_78_39,-6.6512).
atom_coordinate_z(atom_78_39,0.0000).
atom_symbol(atom_78_39,c).
mass_difference(atom_78_39,0).
charge(atom_78_39,0).
atom_atom_mapping_number(atom_78_39,0).
is_atom(atom_78_40).
atom_number(molecule78,atom_78_40,40).
atom_coordinate_x(atom_78_40,0.0000).
atom_coordinate_y(atom_78_40,-5.9860).
atom_coordinate_z(atom_78_40,0.0000).
atom_symbol(atom_78_40,c).
mass_difference(atom_78_40,0).
charge(atom_78_40,0).
atom_atom_mapping_number(atom_78_40,0).
is_atom(atom_78_41).
atom_number(molecule78,atom_78_41,41).
atom_coordinate_x(atom_78_41,0.0000).
atom_coordinate_y(atom_78_41,-4.6558).
atom_coordinate_z(atom_78_41,0.0000).
atom_symbol(atom_78_41,c).
mass_difference(atom_78_41,0).
charge(atom_78_41,0).
atom_atom_mapping_number(atom_78_41,0).
is_atom(atom_78_42).
atom_number(molecule78,atom_78_42,42).
atom_coordinate_x(atom_78_42,1.1573).
atom_coordinate_y(atom_78_42,-3.9907).
atom_coordinate_z(atom_78_42,0.0000).
atom_symbol(atom_78_42,c).
mass_difference(atom_78_42,0).
charge(atom_78_42,0).
atom_atom_mapping_number(atom_78_42,0).
dsstox_rid(molecule78,22385).
dsstox_cid(molecule78,337).
dsstox_generic_sid(molecule78,20337).
% const2d444eec69f98ada3381049e9e052cf47422337f82df486e96f5f34c --> 78_NCTRER_v4b
dsstox_fileid(molecule78,const2d444eec69f98ada3381049e9e052cf47422337f82df486e96f5f34c).
structure_formula(molecule78,c32h36clno8).
structure_molecularweight(molecule78,598.0913).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule78,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
% constc568a03f6bfb1c2c21e9f98bab54a2ddea1fa5036ecbae3630c82ae7 --> complex citric acid (C6H8O7)
structure_testedform_definedorganic(molecule78,constc568a03f6bfb1c2c21e9f98bab54a2ddea1fa5036ecbae3630c82ae7).
% const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0 --> representative isomer in mixture
structure_shown(molecule78,const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0).
% const7060e460291525cab520e673de1151a808f768050762e4c84913444d --> clomiphene citrate
testsubstance_chemicalname(molecule78,const7060e460291525cab520e673de1151a808f768050762e4c84913444d).
% constb74a961f21347f8d296077e723753dcc22ee844a3cb4636ee598b748 --> 50-41-9
testsubstance_casrn(molecule78,constb74a961f21347f8d296077e723753dcc22ee844a3cb4636ee598b748).
% const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5 --> mixture or formulation
testsubstance_description(molecule78,const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5).
% const50525186121d648df566879aa3853a54b8e7ac15335479177b13ce48 --> parent [911-45-5], mixture of Z [7519-53-6],E [7599-79-3] isomers structure shown Z
chemicalnote(molecule78,const50525186121d648df566879aa3853a54b8e7ac15335479177b13ce48).
% const45a2c8533cc4735d9924ad28cc238e2c8a855d42f4ed808672900083 --> 2-({4-[(Z)-2-chloro-1,2-diphenylethenyl]phenyl}oxy)-N,N-diethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate (salt)
structure_chemicalname_iupac(molecule78,const45a2c8533cc4735d9924ad28cc238e2c8a855d42f4ed808672900083).
% const3b10f419eba61d8708d370f12105a76b2f568a752fbdc3491de8b8e1 --> C(CC(=O)O)(CC(=O)O)(C(=O)O)O.C(=C(/Cl)C1=CC=CC=C1)(/C2=CC=C(C=C2)OCCN(CC)CC)C3=CC=CC=C3
structure_smiles(molecule78,const3b10f419eba61d8708d370f12105a76b2f568a752fbdc3491de8b8e1).
% const156af39bff2db19f049dc157bdd10d1670a36fd387debb59114ade50 --> C(=C(/Cl)C1=CC=CC=C1)(/C2=CC=C(C=C2)OCCN(CC)CC)C3=CC=CC=C3
structure_parent_smiles(molecule78,const156af39bff2db19f049dc157bdd10d1670a36fd387debb59114ade50).
% const657144309e6cd1e5aa454b6b76339878ddce8467c7abf95101f4f8e1 --> InChI=1/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;/f/h;7,9,11H
structure_inchi(molecule78,const657144309e6cd1e5aa454b6b76339878ddce8467c7abf95101f4f8e1).
% const93eeefa5d81d12ebd5f431eeac4cfd1e15a5486b537c4ce9f6bc379c --> PYTMYKVIJXPNBD-AZWDOQOLDW
structure_inchikey(molecule78,const93eeefa5d81d12ebd5f431eeac4cfd1e15a5486b537c4ce9f6bc379c).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule78,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule78,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule78,rat).
% const81cf773834dd97b90144ff17d4682aea9d6326016d8230c5fedcd63e --> DES Triphenylethylenes
chemclass_erb(molecule78,const81cf773834dd97b90144ff17d4682aea9d6326016d8230c5fedcd63e).
er_rba(molecule78,0.724).
log_er_rba(molecule78,-0.14).
mean_er_rba_chemclass(molecule78,2.14).
f1_ring(molecule78,1).
f2_aromaticring(molecule78,1).
f3_phenolicring(molecule78,0).
f4_heteroatom(molecule78,0).
f5_phenol3nphenyl(molecule78,0).
f6_otherkeyfeatures(molecule78,1).
logp(molecule78,6.74).
% constac6048acacee5d275a71a9540966c15911528f9bcbcd9ee2c575bb9a --> NCTRER author communication citrate was tested not parent
note_nctrer(molecule78,constac6048acacee5d275a71a9540966c15911528f9bcbcd9ee2c575bb9a).
number_of_atoms(molecule79,32).
number_of_bonds(molecule79,36).
number_of_atom_lists(molecule79,0).
has_binding_with(atom_79_1,atom_79_2).
first_bound_atom(bond1749,atom_79_1).
second_bound_atom(bond1749,atom_79_2).
double_bond(bond1749).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1749).
either_ring_or_chain_topology(bond1749).
unmarked(bond1749).
has_binding_with(atom_79_1,atom_79_6).
first_bound_atom(bond1750,atom_79_1).
second_bound_atom(bond1750,atom_79_6).
single_bond(bond1750).
non_stereo_bond(bond1750).
either_ring_or_chain_topology(bond1750).
unmarked(bond1750).
has_binding_with(atom_79_1,atom_79_19).
first_bound_atom(bond1751,atom_79_1).
second_bound_atom(bond1751,atom_79_19).
single_bond(bond1751).
non_stereo_bond(bond1751).
either_ring_or_chain_topology(bond1751).
unmarked(bond1751).
has_binding_with(atom_79_2,atom_79_3).
first_bound_atom(bond1752,atom_79_2).
second_bound_atom(bond1752,atom_79_3).
single_bond(bond1752).
non_stereo_bond(bond1752).
either_ring_or_chain_topology(bond1752).
unmarked(bond1752).
has_binding_with(atom_79_2,atom_79_13).
first_bound_atom(bond1753,atom_79_2).
second_bound_atom(bond1753,atom_79_13).
single_bond(bond1753).
non_stereo_bond(bond1753).
either_ring_or_chain_topology(bond1753).
unmarked(bond1753).
has_binding_with(atom_79_3,atom_79_4).
first_bound_atom(bond1754,atom_79_3).
second_bound_atom(bond1754,atom_79_4).
single_bond(bond1754).
non_stereo_bond(bond1754).
either_ring_or_chain_topology(bond1754).
unmarked(bond1754).
has_binding_with(atom_79_4,atom_79_5).
first_bound_atom(bond1755,atom_79_4).
second_bound_atom(bond1755,atom_79_5).
single_bond(bond1755).
non_stereo_bond(bond1755).
either_ring_or_chain_topology(bond1755).
unmarked(bond1755).
has_binding_with(atom_79_5,atom_79_6).
first_bound_atom(bond1756,atom_79_5).
second_bound_atom(bond1756,atom_79_6).
double_bond(bond1756).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1756).
either_ring_or_chain_topology(bond1756).
unmarked(bond1756).
has_binding_with(atom_79_5,atom_79_12).
first_bound_atom(bond1757,atom_79_5).
second_bound_atom(bond1757,atom_79_12).
single_bond(bond1757).
non_stereo_bond(bond1757).
either_ring_or_chain_topology(bond1757).
unmarked(bond1757).
has_binding_with(atom_79_6,atom_79_7).
first_bound_atom(bond1758,atom_79_6).
second_bound_atom(bond1758,atom_79_7).
single_bond(bond1758).
non_stereo_bond(bond1758).
either_ring_or_chain_topology(bond1758).
unmarked(bond1758).
has_binding_with(atom_79_7,atom_79_8).
first_bound_atom(bond1759,atom_79_7).
second_bound_atom(bond1759,atom_79_8).
double_bond(bond1759).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1759).
either_ring_or_chain_topology(bond1759).
unmarked(bond1759).
has_binding_with(atom_79_8,atom_79_9).
first_bound_atom(bond1760,atom_79_8).
second_bound_atom(bond1760,atom_79_9).
single_bond(bond1760).
non_stereo_bond(bond1760).
either_ring_or_chain_topology(bond1760).
unmarked(bond1760).
has_binding_with(atom_79_9,atom_79_10).
first_bound_atom(bond1761,atom_79_9).
second_bound_atom(bond1761,atom_79_10).
single_bond(bond1761).
non_stereo_bond(bond1761).
either_ring_or_chain_topology(bond1761).
unmarked(bond1761).
has_binding_with(atom_79_9,atom_79_12).
first_bound_atom(bond1762,atom_79_9).
second_bound_atom(bond1762,atom_79_12).
double_bond(bond1762).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1762).
either_ring_or_chain_topology(bond1762).
unmarked(bond1762).
has_binding_with(atom_79_10,atom_79_11).
first_bound_atom(bond1763,atom_79_10).
second_bound_atom(bond1763,atom_79_11).
single_bond(bond1763).
non_stereo_bond(bond1763).
either_ring_or_chain_topology(bond1763).
unmarked(bond1763).
has_binding_with(atom_79_13,atom_79_14).
first_bound_atom(bond1764,atom_79_13).
second_bound_atom(bond1764,atom_79_14).
double_bond(bond1764).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1764).
either_ring_or_chain_topology(bond1764).
unmarked(bond1764).
has_binding_with(atom_79_13,atom_79_18).
first_bound_atom(bond1765,atom_79_13).
second_bound_atom(bond1765,atom_79_18).
single_bond(bond1765).
non_stereo_bond(bond1765).
either_ring_or_chain_topology(bond1765).
unmarked(bond1765).
has_binding_with(atom_79_14,atom_79_15).
first_bound_atom(bond1766,atom_79_14).
second_bound_atom(bond1766,atom_79_15).
single_bond(bond1766).
non_stereo_bond(bond1766).
either_ring_or_chain_topology(bond1766).
unmarked(bond1766).
has_binding_with(atom_79_15,atom_79_16).
first_bound_atom(bond1767,atom_79_15).
second_bound_atom(bond1767,atom_79_16).
double_bond(bond1767).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1767).
either_ring_or_chain_topology(bond1767).
unmarked(bond1767).
has_binding_with(atom_79_16,atom_79_17).
first_bound_atom(bond1768,atom_79_16).
second_bound_atom(bond1768,atom_79_17).
single_bond(bond1768).
non_stereo_bond(bond1768).
either_ring_or_chain_topology(bond1768).
unmarked(bond1768).
has_binding_with(atom_79_17,atom_79_18).
first_bound_atom(bond1769,atom_79_17).
second_bound_atom(bond1769,atom_79_18).
double_bond(bond1769).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1769).
either_ring_or_chain_topology(bond1769).
unmarked(bond1769).
has_binding_with(atom_79_19,atom_79_20).
first_bound_atom(bond1770,atom_79_19).
second_bound_atom(bond1770,atom_79_20).
single_bond(bond1770).
non_stereo_bond(bond1770).
either_ring_or_chain_topology(bond1770).
unmarked(bond1770).
has_binding_with(atom_79_19,atom_79_24).
first_bound_atom(bond1771,atom_79_19).
second_bound_atom(bond1771,atom_79_24).
double_bond(bond1771).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1771).
either_ring_or_chain_topology(bond1771).
unmarked(bond1771).
has_binding_with(atom_79_20,atom_79_21).
first_bound_atom(bond1772,atom_79_20).
second_bound_atom(bond1772,atom_79_21).
double_bond(bond1772).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1772).
either_ring_or_chain_topology(bond1772).
unmarked(bond1772).
has_binding_with(atom_79_21,atom_79_22).
first_bound_atom(bond1773,atom_79_21).
second_bound_atom(bond1773,atom_79_22).
single_bond(bond1773).
non_stereo_bond(bond1773).
either_ring_or_chain_topology(bond1773).
unmarked(bond1773).
has_binding_with(atom_79_22,atom_79_23).
first_bound_atom(bond1774,atom_79_22).
second_bound_atom(bond1774,atom_79_23).
double_bond(bond1774).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1774).
either_ring_or_chain_topology(bond1774).
unmarked(bond1774).
has_binding_with(atom_79_22,atom_79_25).
first_bound_atom(bond1775,atom_79_22).
second_bound_atom(bond1775,atom_79_25).
single_bond(bond1775).
non_stereo_bond(bond1775).
either_ring_or_chain_topology(bond1775).
unmarked(bond1775).
has_binding_with(atom_79_23,atom_79_24).
first_bound_atom(bond1776,atom_79_23).
second_bound_atom(bond1776,atom_79_24).
single_bond(bond1776).
non_stereo_bond(bond1776).
either_ring_or_chain_topology(bond1776).
unmarked(bond1776).
has_binding_with(atom_79_25,atom_79_26).
first_bound_atom(bond1777,atom_79_25).
second_bound_atom(bond1777,atom_79_26).
single_bond(bond1777).
non_stereo_bond(bond1777).
either_ring_or_chain_topology(bond1777).
unmarked(bond1777).
has_binding_with(atom_79_26,atom_79_27).
first_bound_atom(bond1778,atom_79_26).
second_bound_atom(bond1778,atom_79_27).
single_bond(bond1778).
non_stereo_bond(bond1778).
either_ring_or_chain_topology(bond1778).
unmarked(bond1778).
has_binding_with(atom_79_27,atom_79_28).
first_bound_atom(bond1779,atom_79_27).
second_bound_atom(bond1779,atom_79_28).
single_bond(bond1779).
non_stereo_bond(bond1779).
either_ring_or_chain_topology(bond1779).
unmarked(bond1779).
has_binding_with(atom_79_28,atom_79_29).
first_bound_atom(bond1780,atom_79_28).
second_bound_atom(bond1780,atom_79_29).
single_bond(bond1780).
non_stereo_bond(bond1780).
either_ring_or_chain_topology(bond1780).
unmarked(bond1780).
has_binding_with(atom_79_28,atom_79_32).
first_bound_atom(bond1781,atom_79_28).
second_bound_atom(bond1781,atom_79_32).
single_bond(bond1781).
non_stereo_bond(bond1781).
either_ring_or_chain_topology(bond1781).
unmarked(bond1781).
has_binding_with(atom_79_29,atom_79_30).
first_bound_atom(bond1782,atom_79_29).
second_bound_atom(bond1782,atom_79_30).
single_bond(bond1782).
non_stereo_bond(bond1782).
either_ring_or_chain_topology(bond1782).
unmarked(bond1782).
has_binding_with(atom_79_30,atom_79_31).
first_bound_atom(bond1783,atom_79_30).
second_bound_atom(bond1783,atom_79_31).
single_bond(bond1783).
non_stereo_bond(bond1783).
either_ring_or_chain_topology(bond1783).
unmarked(bond1783).
has_binding_with(atom_79_31,atom_79_32).
first_bound_atom(bond1784,atom_79_31).
second_bound_atom(bond1784,atom_79_32).
single_bond(bond1784).
non_stereo_bond(bond1784).
either_ring_or_chain_topology(bond1784).
unmarked(bond1784).
is_atom(atom_79_1).
atom_number(molecule79,atom_79_1,1).
atom_coordinate_x(atom_79_1,3.9903).
atom_coordinate_y(atom_79_1,-4.6011).
atom_coordinate_z(atom_79_1,0.0000).
atom_symbol(atom_79_1,c).
mass_difference(atom_79_1,0).
charge(atom_79_1,0).
atom_atom_mapping_number(atom_79_1,0).
is_atom(atom_79_2).
atom_number(molecule79,atom_79_2,2).
atom_coordinate_x(atom_79_2,3.3253).
atom_coordinate_y(atom_79_2,-3.4610).
atom_coordinate_z(atom_79_2,0.0000).
atom_symbol(atom_79_2,c).
mass_difference(atom_79_2,0).
charge(atom_79_2,0).
atom_atom_mapping_number(atom_79_2,0).
is_atom(atom_79_3).
atom_number(molecule79,atom_79_3,3).
atom_coordinate_x(atom_79_3,1.9952).
atom_coordinate_y(atom_79_3,-3.4610).
atom_coordinate_z(atom_79_3,0.0000).
atom_symbol(atom_79_3,c).
mass_difference(atom_79_3,0).
charge(atom_79_3,0).
atom_atom_mapping_number(atom_79_3,0).
is_atom(atom_79_4).
atom_number(molecule79,atom_79_4,4).
atom_coordinate_x(atom_79_4,1.3301).
atom_coordinate_y(atom_79_4,-4.6011).
atom_coordinate_z(atom_79_4,0.0000).
atom_symbol(atom_79_4,c).
mass_difference(atom_79_4,0).
charge(atom_79_4,0).
atom_atom_mapping_number(atom_79_4,0).
is_atom(atom_79_5).
atom_number(molecule79,atom_79_5,5).
atom_coordinate_x(atom_79_5,1.9952).
atom_coordinate_y(atom_79_5,-5.7548).
atom_coordinate_z(atom_79_5,0.0000).
atom_symbol(atom_79_5,c).
mass_difference(atom_79_5,0).
charge(atom_79_5,0).
atom_atom_mapping_number(atom_79_5,0).
is_atom(atom_79_6).
atom_number(molecule79,atom_79_6,6).
atom_coordinate_x(atom_79_6,3.3253).
atom_coordinate_y(atom_79_6,-5.7548).
atom_coordinate_z(atom_79_6,0.0000).
atom_symbol(atom_79_6,c).
mass_difference(atom_79_6,0).
charge(atom_79_6,0).
atom_atom_mapping_number(atom_79_6,0).
is_atom(atom_79_7).
atom_number(molecule79,atom_79_7,7).
atom_coordinate_x(atom_79_7,3.9903).
atom_coordinate_y(atom_79_7,-6.9084).
atom_coordinate_z(atom_79_7,0.0000).
atom_symbol(atom_79_7,c).
mass_difference(atom_79_7,0).
charge(atom_79_7,0).
atom_atom_mapping_number(atom_79_7,0).
is_atom(atom_79_8).
atom_number(molecule79,atom_79_8,8).
atom_coordinate_x(atom_79_8,3.3253).
atom_coordinate_y(atom_79_8,-8.0621).
atom_coordinate_z(atom_79_8,0.0000).
atom_symbol(atom_79_8,c).
mass_difference(atom_79_8,0).
charge(atom_79_8,0).
atom_atom_mapping_number(atom_79_8,0).
is_atom(atom_79_9).
atom_number(molecule79,atom_79_9,9).
atom_coordinate_x(atom_79_9,1.9952).
atom_coordinate_y(atom_79_9,-8.0621).
atom_coordinate_z(atom_79_9,0.0000).
atom_symbol(atom_79_9,c).
mass_difference(atom_79_9,0).
charge(atom_79_9,0).
atom_atom_mapping_number(atom_79_9,0).
is_atom(atom_79_10).
atom_number(molecule79,atom_79_10,10).
atom_coordinate_x(atom_79_10,1.3301).
atom_coordinate_y(atom_79_10,-9.2158).
atom_coordinate_z(atom_79_10,0.0000).
atom_symbol(atom_79_10,o).
mass_difference(atom_79_10,0).
charge(atom_79_10,0).
atom_atom_mapping_number(atom_79_10,0).
is_atom(atom_79_11).
atom_number(molecule79,atom_79_11,11).
atom_coordinate_x(atom_79_11,0.0000).
atom_coordinate_y(atom_79_11,-9.2158).
atom_coordinate_z(atom_79_11,0.0000).
atom_symbol(atom_79_11,c).
mass_difference(atom_79_11,0).
charge(atom_79_11,0).
atom_atom_mapping_number(atom_79_11,0).
is_atom(atom_79_12).
atom_number(molecule79,atom_79_12,12).
atom_coordinate_x(atom_79_12,1.3301).
atom_coordinate_y(atom_79_12,-6.9084).
atom_coordinate_z(atom_79_12,0.0000).
atom_symbol(atom_79_12,c).
mass_difference(atom_79_12,0).
charge(atom_79_12,0).
atom_atom_mapping_number(atom_79_12,0).
is_atom(atom_79_13).
atom_number(molecule79,atom_79_13,13).
atom_coordinate_x(atom_79_13,3.9903).
atom_coordinate_y(atom_79_13,-2.3073).
atom_coordinate_z(atom_79_13,0.0000).
atom_symbol(atom_79_13,c).
mass_difference(atom_79_13,0).
charge(atom_79_13,0).
atom_atom_mapping_number(atom_79_13,0).
is_atom(atom_79_14).
atom_number(molecule79,atom_79_14,14).
atom_coordinate_x(atom_79_14,3.3253).
atom_coordinate_y(atom_79_14,-1.1537).
atom_coordinate_z(atom_79_14,0.0000).
atom_symbol(atom_79_14,c).
mass_difference(atom_79_14,0).
charge(atom_79_14,0).
atom_atom_mapping_number(atom_79_14,0).
is_atom(atom_79_15).
atom_number(molecule79,atom_79_15,15).
atom_coordinate_x(atom_79_15,3.9903).
atom_coordinate_y(atom_79_15,0.0000).
atom_coordinate_z(atom_79_15,0.0000).
atom_symbol(atom_79_15,c).
mass_difference(atom_79_15,0).
charge(atom_79_15,0).
atom_atom_mapping_number(atom_79_15,0).
is_atom(atom_79_16).
atom_number(molecule79,atom_79_16,16).
atom_coordinate_x(atom_79_16,5.3205).
atom_coordinate_y(atom_79_16,0.0000).
atom_coordinate_z(atom_79_16,0.0000).
atom_symbol(atom_79_16,c).
mass_difference(atom_79_16,0).
charge(atom_79_16,0).
atom_atom_mapping_number(atom_79_16,0).
is_atom(atom_79_17).
atom_number(molecule79,atom_79_17,17).
atom_coordinate_x(atom_79_17,5.9855).
atom_coordinate_y(atom_79_17,-1.1537).
atom_coordinate_z(atom_79_17,0.0000).
atom_symbol(atom_79_17,c).
mass_difference(atom_79_17,0).
charge(atom_79_17,0).
atom_atom_mapping_number(atom_79_17,0).
is_atom(atom_79_18).
atom_number(molecule79,atom_79_18,18).
atom_coordinate_x(atom_79_18,5.3205).
atom_coordinate_y(atom_79_18,-2.3073).
atom_coordinate_z(atom_79_18,0.0000).
atom_symbol(atom_79_18,c).
mass_difference(atom_79_18,0).
charge(atom_79_18,0).
atom_atom_mapping_number(atom_79_18,0).
is_atom(atom_79_19).
atom_number(molecule79,atom_79_19,19).
atom_coordinate_x(atom_79_19,5.3205).
atom_coordinate_y(atom_79_19,-4.6011).
atom_coordinate_z(atom_79_19,0.0000).
atom_symbol(atom_79_19,c).
mass_difference(atom_79_19,0).
charge(atom_79_19,0).
atom_atom_mapping_number(atom_79_19,0).
is_atom(atom_79_20).
atom_number(molecule79,atom_79_20,20).
atom_coordinate_x(atom_79_20,5.9855).
atom_coordinate_y(atom_79_20,-3.4610).
atom_coordinate_z(atom_79_20,0.0000).
atom_symbol(atom_79_20,c).
mass_difference(atom_79_20,0).
charge(atom_79_20,0).
atom_atom_mapping_number(atom_79_20,0).
is_atom(atom_79_21).
atom_number(molecule79,atom_79_21,21).
atom_coordinate_x(atom_79_21,7.3156).
atom_coordinate_y(atom_79_21,-3.4610).
atom_coordinate_z(atom_79_21,0.0000).
atom_symbol(atom_79_21,c).
mass_difference(atom_79_21,0).
charge(atom_79_21,0).
atom_atom_mapping_number(atom_79_21,0).
is_atom(atom_79_22).
atom_number(molecule79,atom_79_22,22).
atom_coordinate_x(atom_79_22,7.9807).
atom_coordinate_y(atom_79_22,-4.6011).
atom_coordinate_z(atom_79_22,0.0000).
atom_symbol(atom_79_22,c).
mass_difference(atom_79_22,0).
charge(atom_79_22,0).
atom_atom_mapping_number(atom_79_22,0).
is_atom(atom_79_23).
atom_number(molecule79,atom_79_23,23).
atom_coordinate_x(atom_79_23,7.3156).
atom_coordinate_y(atom_79_23,-5.7548).
atom_coordinate_z(atom_79_23,0.0000).
atom_symbol(atom_79_23,c).
mass_difference(atom_79_23,0).
charge(atom_79_23,0).
atom_atom_mapping_number(atom_79_23,0).
is_atom(atom_79_24).
atom_number(molecule79,atom_79_24,24).
atom_coordinate_x(atom_79_24,5.9855).
atom_coordinate_y(atom_79_24,-5.7548).
atom_coordinate_z(atom_79_24,0.0000).
atom_symbol(atom_79_24,c).
mass_difference(atom_79_24,0).
charge(atom_79_24,0).
atom_atom_mapping_number(atom_79_24,0).
is_atom(atom_79_25).
atom_number(molecule79,atom_79_25,25).
atom_coordinate_x(atom_79_25,9.3108).
atom_coordinate_y(atom_79_25,-4.6011).
atom_coordinate_z(atom_79_25,0.0000).
atom_symbol(atom_79_25,o).
mass_difference(atom_79_25,0).
charge(atom_79_25,0).
atom_atom_mapping_number(atom_79_25,0).
is_atom(atom_79_26).
atom_number(molecule79,atom_79_26,26).
atom_coordinate_x(atom_79_26,9.9759).
atom_coordinate_y(atom_79_26,-5.7548).
atom_coordinate_z(atom_79_26,0.0000).
atom_symbol(atom_79_26,c).
mass_difference(atom_79_26,0).
charge(atom_79_26,0).
atom_atom_mapping_number(atom_79_26,0).
is_atom(atom_79_27).
atom_number(molecule79,atom_79_27,27).
atom_coordinate_x(atom_79_27,11.3060).
atom_coordinate_y(atom_79_27,-5.7548).
atom_coordinate_z(atom_79_27,0.0000).
atom_symbol(atom_79_27,c).
mass_difference(atom_79_27,0).
charge(atom_79_27,0).
atom_atom_mapping_number(atom_79_27,0).
is_atom(atom_79_28).
atom_number(molecule79,atom_79_28,28).
atom_coordinate_x(atom_79_28,11.9710).
atom_coordinate_y(atom_79_28,-6.9084).
atom_coordinate_z(atom_79_28,0.0000).
atom_symbol(atom_79_28,n).
mass_difference(atom_79_28,0).
charge(atom_79_28,0).
atom_atom_mapping_number(atom_79_28,0).
is_atom(atom_79_29).
atom_number(molecule79,atom_79_29,29).
atom_coordinate_x(atom_79_29,13.3011).
atom_coordinate_y(atom_79_29,-7.0442).
atom_coordinate_z(atom_79_29,0.0000).
atom_symbol(atom_79_29,c).
mass_difference(atom_79_29,0).
charge(atom_79_29,0).
atom_atom_mapping_number(atom_79_29,0).
is_atom(atom_79_30).
atom_number(molecule79,atom_79_30,30).
atom_coordinate_x(atom_79_30,13.5726).
atom_coordinate_y(atom_79_30,-8.3471).
atom_coordinate_z(atom_79_30,0.0000).
atom_symbol(atom_79_30,c).
mass_difference(atom_79_30,0).
charge(atom_79_30,0).
atom_atom_mapping_number(atom_79_30,0).
is_atom(atom_79_31).
atom_number(molecule79,atom_79_31,31).
atom_coordinate_x(atom_79_31,12.4189).
atom_coordinate_y(atom_79_31,-9.0122).
atom_coordinate_z(atom_79_31,0.0000).
atom_symbol(atom_79_31,c).
mass_difference(atom_79_31,0).
charge(atom_79_31,0).
atom_atom_mapping_number(atom_79_31,0).
is_atom(atom_79_32).
atom_number(molecule79,atom_79_32,32).
atom_coordinate_x(atom_79_32,11.4281).
atom_coordinate_y(atom_79_32,-8.1300).
atom_coordinate_z(atom_79_32,0.0000).
atom_symbol(atom_79_32,c).
mass_difference(atom_79_32,0).
charge(atom_79_32,0).
atom_atom_mapping_number(atom_79_32,0).
dsstox_rid(molecule79,22386).
dsstox_cid(molecule79,2386).
dsstox_generic_sid(molecule79,22386).
% constd8d238357d78fa5fa233fb630fa5e00b09bf1a07b0944922eb9acada --> 79_NCTRER_v4b
dsstox_fileid(molecule79,constd8d238357d78fa5fa233fb630fa5e00b09bf1a07b0944922eb9acada).
structure_formula(molecule79,c29h31no2).
structure_molecularweight(molecule79,425.5619).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule79,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule79,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule79,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule79,nafoxidine).
% constacde59a3b7a43d5fdaa87d9d52741217dd0e854d34e5754a66b37a89 --> 1845-11-0
testsubstance_casrn(molecule79,constacde59a3b7a43d5fdaa87d9d52741217dd0e854d34e5754a66b37a89).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule79,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const53b1ac4a40cf2d65f1e7f423e423bc4d7339e7c4cb27ede424ef53ef --> 1-{2-[4-(6-methoxy-2-phenyl-3,4-dihydronaphthalen-1-yl)phenoxy]ethyl}pyrrolidine
structure_chemicalname_iupac(molecule79,const53b1ac4a40cf2d65f1e7f423e423bc4d7339e7c4cb27ede424ef53ef).
% const4bae3f406519a2764f683fb4b1f8d91f415276cb5fd9c62b5d6392ec --> C1(=C(CCC2=C1C=CC(OC)=C2)C3=CC=CC=C3)C4C=CC(=CC=4)OCCN5CCCC5
structure_smiles(molecule79,const4bae3f406519a2764f683fb4b1f8d91f415276cb5fd9c62b5d6392ec).
% const4bae3f406519a2764f683fb4b1f8d91f415276cb5fd9c62b5d6392ec --> C1(=C(CCC2=C1C=CC(OC)=C2)C3=CC=CC=C3)C4C=CC(=CC=4)OCCN5CCCC5
structure_parent_smiles(molecule79,const4bae3f406519a2764f683fb4b1f8d91f415276cb5fd9c62b5d6392ec).
% const3501968da6bf4a523f84ab56ad37e565397f498bf5733f716515c131 --> InChI=1/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3
structure_inchi(molecule79,const3501968da6bf4a523f84ab56ad37e565397f498bf5733f716515c131).
% constf89bcb434809908d42e5965ef4558ddc67cb2f2cc0387140598d95a3 --> JEYWNNAZDLFBFF-UHFFFAOYAN
structure_inchikey(molecule79,constf89bcb434809908d42e5965ef4558ddc67cb2f2cc0387140598d95a3).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule79,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule79,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule79,rat).
% const81cf773834dd97b90144ff17d4682aea9d6326016d8230c5fedcd63e --> DES Triphenylethylenes
chemclass_erb(molecule79,const81cf773834dd97b90144ff17d4682aea9d6326016d8230c5fedcd63e).
er_rba(molecule79,0.724).
log_er_rba(molecule79,-0.14).
mean_er_rba_chemclass(molecule79,2.14).
f1_ring(molecule79,1).
f2_aromaticring(molecule79,1).
f3_phenolicring(molecule79,0).
f4_heteroatom(molecule79,0).
f5_phenol3nphenyl(molecule79,0).
f6_otherkeyfeatures(molecule79,1).
logp(molecule79,7.2).
number_of_atoms(molecule80,22).
number_of_bonds(molecule80,24).
number_of_atom_lists(molecule80,0).
has_binding_with(atom_80_1,atom_80_2).
first_bound_atom(bond1785,atom_80_1).
second_bound_atom(bond1785,atom_80_2).
double_bond(bond1785).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1785).
either_ring_or_chain_topology(bond1785).
unmarked(bond1785).
has_binding_with(atom_80_1,atom_80_17).
first_bound_atom(bond1786,atom_80_1).
second_bound_atom(bond1786,atom_80_17).
single_bond(bond1786).
non_stereo_bond(bond1786).
either_ring_or_chain_topology(bond1786).
unmarked(bond1786).
has_binding_with(atom_80_1,atom_80_21).
first_bound_atom(bond1787,atom_80_1).
second_bound_atom(bond1787,atom_80_21).
single_bond(bond1787).
non_stereo_bond(bond1787).
either_ring_or_chain_topology(bond1787).
unmarked(bond1787).
has_binding_with(atom_80_2,atom_80_3).
first_bound_atom(bond1788,atom_80_2).
second_bound_atom(bond1788,atom_80_3).
single_bond(bond1788).
non_stereo_bond(bond1788).
either_ring_or_chain_topology(bond1788).
unmarked(bond1788).
has_binding_with(atom_80_2,atom_80_10).
first_bound_atom(bond1789,atom_80_2).
second_bound_atom(bond1789,atom_80_10).
single_bond(bond1789).
non_stereo_bond(bond1789).
either_ring_or_chain_topology(bond1789).
unmarked(bond1789).
has_binding_with(atom_80_3,atom_80_4).
first_bound_atom(bond1790,atom_80_3).
second_bound_atom(bond1790,atom_80_4).
single_bond(bond1790).
non_stereo_bond(bond1790).
either_ring_or_chain_topology(bond1790).
unmarked(bond1790).
has_binding_with(atom_80_3,atom_80_8).
first_bound_atom(bond1791,atom_80_3).
second_bound_atom(bond1791,atom_80_8).
double_bond(bond1791).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1791).
either_ring_or_chain_topology(bond1791).
unmarked(bond1791).
has_binding_with(atom_80_4,atom_80_5).
first_bound_atom(bond1792,atom_80_4).
second_bound_atom(bond1792,atom_80_5).
double_bond(bond1792).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1792).
either_ring_or_chain_topology(bond1792).
unmarked(bond1792).
has_binding_with(atom_80_5,atom_80_6).
first_bound_atom(bond1793,atom_80_5).
second_bound_atom(bond1793,atom_80_6).
single_bond(bond1793).
non_stereo_bond(bond1793).
either_ring_or_chain_topology(bond1793).
unmarked(bond1793).
has_binding_with(atom_80_6,atom_80_7).
first_bound_atom(bond1794,atom_80_6).
second_bound_atom(bond1794,atom_80_7).
double_bond(bond1794).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1794).
either_ring_or_chain_topology(bond1794).
unmarked(bond1794).
has_binding_with(atom_80_6,atom_80_9).
first_bound_atom(bond1795,atom_80_6).
second_bound_atom(bond1795,atom_80_9).
single_bond(bond1795).
non_stereo_bond(bond1795).
either_ring_or_chain_topology(bond1795).
unmarked(bond1795).
has_binding_with(atom_80_7,atom_80_8).
first_bound_atom(bond1796,atom_80_7).
second_bound_atom(bond1796,atom_80_8).
single_bond(bond1796).
non_stereo_bond(bond1796).
either_ring_or_chain_topology(bond1796).
unmarked(bond1796).
has_binding_with(atom_80_10,atom_80_11).
first_bound_atom(bond1797,atom_80_10).
second_bound_atom(bond1797,atom_80_11).
double_bond(bond1797).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1797).
either_ring_or_chain_topology(bond1797).
unmarked(bond1797).
has_binding_with(atom_80_10,atom_80_15).
first_bound_atom(bond1798,atom_80_10).
second_bound_atom(bond1798,atom_80_15).
single_bond(bond1798).
non_stereo_bond(bond1798).
either_ring_or_chain_topology(bond1798).
unmarked(bond1798).
has_binding_with(atom_80_11,atom_80_12).
first_bound_atom(bond1799,atom_80_11).
second_bound_atom(bond1799,atom_80_12).
single_bond(bond1799).
non_stereo_bond(bond1799).
either_ring_or_chain_topology(bond1799).
unmarked(bond1799).
has_binding_with(atom_80_12,atom_80_13).
first_bound_atom(bond1800,atom_80_12).
second_bound_atom(bond1800,atom_80_13).
double_bond(bond1800).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1800).
either_ring_or_chain_topology(bond1800).
unmarked(bond1800).
has_binding_with(atom_80_13,atom_80_14).
first_bound_atom(bond1801,atom_80_13).
second_bound_atom(bond1801,atom_80_14).
single_bond(bond1801).
non_stereo_bond(bond1801).
either_ring_or_chain_topology(bond1801).
unmarked(bond1801).
has_binding_with(atom_80_13,atom_80_16).
first_bound_atom(bond1802,atom_80_13).
second_bound_atom(bond1802,atom_80_16).
single_bond(bond1802).
non_stereo_bond(bond1802).
either_ring_or_chain_topology(bond1802).
unmarked(bond1802).
has_binding_with(atom_80_14,atom_80_15).
first_bound_atom(bond1803,atom_80_14).
second_bound_atom(bond1803,atom_80_15).
double_bond(bond1803).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1803).
either_ring_or_chain_topology(bond1803).
unmarked(bond1803).
has_binding_with(atom_80_17,atom_80_18).
first_bound_atom(bond1804,atom_80_17).
second_bound_atom(bond1804,atom_80_18).
double_bond(bond1804).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1804).
either_ring_or_chain_topology(bond1804).
unmarked(bond1804).
has_binding_with(atom_80_18,atom_80_19).
first_bound_atom(bond1805,atom_80_18).
second_bound_atom(bond1805,atom_80_19).
single_bond(bond1805).
non_stereo_bond(bond1805).
either_ring_or_chain_topology(bond1805).
unmarked(bond1805).
has_binding_with(atom_80_19,atom_80_20).
first_bound_atom(bond1806,atom_80_19).
second_bound_atom(bond1806,atom_80_20).
single_bond(bond1806).
non_stereo_bond(bond1806).
either_ring_or_chain_topology(bond1806).
unmarked(bond1806).
has_binding_with(atom_80_19,atom_80_22).
first_bound_atom(bond1807,atom_80_19).
second_bound_atom(bond1807,atom_80_22).
double_bond(bond1807).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1807).
either_ring_or_chain_topology(bond1807).
unmarked(bond1807).
has_binding_with(atom_80_20,atom_80_21).
first_bound_atom(bond1808,atom_80_20).
second_bound_atom(bond1808,atom_80_21).
double_bond(bond1808).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1808).
either_ring_or_chain_topology(bond1808).
unmarked(bond1808).
is_atom(atom_80_1).
atom_number(molecule80,atom_80_1,1).
atom_coordinate_x(atom_80_1,5.9895).
atom_coordinate_y(atom_80_1,-3.4555).
atom_coordinate_z(atom_80_1,0.0000).
atom_symbol(atom_80_1,c).
mass_difference(atom_80_1,0).
charge(atom_80_1,0).
atom_atom_mapping_number(atom_80_1,0).
is_atom(atom_80_2).
atom_number(molecule80,atom_80_2,2).
atom_coordinate_x(atom_80_2,5.3168).
atom_coordinate_y(atom_80_2,-4.6073).
atom_coordinate_z(atom_80_2,0.0000).
atom_symbol(atom_80_2,c).
mass_difference(atom_80_2,0).
charge(atom_80_2,0).
atom_atom_mapping_number(atom_80_2,0).
is_atom(atom_80_3).
atom_number(molecule80,atom_80_3,3).
atom_coordinate_x(atom_80_3,5.9895).
atom_coordinate_y(atom_80_3,-5.7591).
atom_coordinate_z(atom_80_3,0.0000).
atom_symbol(atom_80_3,c).
mass_difference(atom_80_3,0).
charge(atom_80_3,0).
atom_atom_mapping_number(atom_80_3,0).
is_atom(atom_80_4).
atom_number(molecule80,atom_80_4,4).
atom_coordinate_x(atom_80_4,7.3164).
atom_coordinate_y(atom_80_4,-5.7591).
atom_coordinate_z(atom_80_4,0.0000).
atom_symbol(atom_80_4,c).
mass_difference(atom_80_4,0).
charge(atom_80_4,0).
atom_atom_mapping_number(atom_80_4,0).
is_atom(atom_80_5).
atom_number(molecule80,atom_80_5,5).
atom_coordinate_x(atom_80_5,7.9798).
atom_coordinate_y(atom_80_5,-6.9110).
atom_coordinate_z(atom_80_5,0.0000).
atom_symbol(atom_80_5,c).
mass_difference(atom_80_5,0).
charge(atom_80_5,0).
atom_atom_mapping_number(atom_80_5,0).
is_atom(atom_80_6).
atom_number(molecule80,atom_80_6,6).
atom_coordinate_x(atom_80_6,7.3164).
atom_coordinate_y(atom_80_6,-8.0628).
atom_coordinate_z(atom_80_6,0.0000).
atom_symbol(atom_80_6,c).
mass_difference(atom_80_6,0).
charge(atom_80_6,0).
atom_atom_mapping_number(atom_80_6,0).
is_atom(atom_80_7).
atom_number(molecule80,atom_80_7,7).
atom_coordinate_x(atom_80_7,5.9895).
atom_coordinate_y(atom_80_7,-8.0628).
atom_coordinate_z(atom_80_7,0.0000).
atom_symbol(atom_80_7,c).
mass_difference(atom_80_7,0).
charge(atom_80_7,0).
atom_atom_mapping_number(atom_80_7,0).
is_atom(atom_80_8).
atom_number(molecule80,atom_80_8,8).
atom_coordinate_x(atom_80_8,5.3168).
atom_coordinate_y(atom_80_8,-6.9110).
atom_coordinate_z(atom_80_8,0.0000).
atom_symbol(atom_80_8,c).
mass_difference(atom_80_8,0).
charge(atom_80_8,0).
atom_atom_mapping_number(atom_80_8,0).
is_atom(atom_80_9).
atom_number(molecule80,atom_80_9,9).
atom_coordinate_x(atom_80_9,7.9798).
atom_coordinate_y(atom_80_9,-9.2146).
atom_coordinate_z(atom_80_9,0.0000).
atom_symbol(atom_80_9,o).
mass_difference(atom_80_9,0).
charge(atom_80_9,0).
atom_atom_mapping_number(atom_80_9,0).
is_atom(atom_80_10).
atom_number(molecule80,atom_80_10,10).
atom_coordinate_x(atom_80_10,3.9899).
atom_coordinate_y(atom_80_10,-4.6073).
atom_coordinate_z(atom_80_10,0.0000).
atom_symbol(atom_80_10,c).
mass_difference(atom_80_10,0).
charge(atom_80_10,0).
atom_atom_mapping_number(atom_80_10,0).
is_atom(atom_80_11).
atom_number(molecule80,atom_80_11,11).
atom_coordinate_x(atom_80_11,3.3265).
atom_coordinate_y(atom_80_11,-5.7591).
atom_coordinate_z(atom_80_11,0.0000).
atom_symbol(atom_80_11,c).
mass_difference(atom_80_11,0).
charge(atom_80_11,0).
atom_atom_mapping_number(atom_80_11,0).
is_atom(atom_80_12).
atom_number(molecule80,atom_80_12,12).
atom_coordinate_x(atom_80_12,1.9996).
atom_coordinate_y(atom_80_12,-5.7591).
atom_coordinate_z(atom_80_12,0.0000).
atom_symbol(atom_80_12,c).
mass_difference(atom_80_12,0).
charge(atom_80_12,0).
atom_atom_mapping_number(atom_80_12,0).
is_atom(atom_80_13).
atom_number(molecule80,atom_80_13,13).
atom_coordinate_x(atom_80_13,1.3269).
atom_coordinate_y(atom_80_13,-4.6073).
atom_coordinate_z(atom_80_13,0.0000).
atom_symbol(atom_80_13,c).
mass_difference(atom_80_13,0).
charge(atom_80_13,0).
atom_atom_mapping_number(atom_80_13,0).
is_atom(atom_80_14).
atom_number(molecule80,atom_80_14,14).
atom_coordinate_x(atom_80_14,1.9996).
atom_coordinate_y(atom_80_14,-3.4555).
atom_coordinate_z(atom_80_14,0.0000).
atom_symbol(atom_80_14,c).
mass_difference(atom_80_14,0).
charge(atom_80_14,0).
atom_atom_mapping_number(atom_80_14,0).
is_atom(atom_80_15).
atom_number(molecule80,atom_80_15,15).
atom_coordinate_x(atom_80_15,3.3265).
atom_coordinate_y(atom_80_15,-3.4555).
atom_coordinate_z(atom_80_15,0.0000).
atom_symbol(atom_80_15,c).
mass_difference(atom_80_15,0).
charge(atom_80_15,0).
atom_atom_mapping_number(atom_80_15,0).
is_atom(atom_80_16).
atom_number(molecule80,atom_80_16,16).
atom_coordinate_x(atom_80_16,0.0000).
atom_coordinate_y(atom_80_16,-4.6073).
atom_coordinate_z(atom_80_16,0.0000).
atom_symbol(atom_80_16,o).
mass_difference(atom_80_16,0).
charge(atom_80_16,0).
atom_atom_mapping_number(atom_80_16,0).
is_atom(atom_80_17).
atom_number(molecule80,atom_80_17,17).
atom_coordinate_x(atom_80_17,5.3168).
atom_coordinate_y(atom_80_17,-2.3037).
atom_coordinate_z(atom_80_17,0.0000).
atom_symbol(atom_80_17,c).
mass_difference(atom_80_17,0).
charge(atom_80_17,0).
atom_atom_mapping_number(atom_80_17,0).
is_atom(atom_80_18).
atom_number(molecule80,atom_80_18,18).
atom_coordinate_x(atom_80_18,5.9895).
atom_coordinate_y(atom_80_18,-1.1518).
atom_coordinate_z(atom_80_18,0.0000).
atom_symbol(atom_80_18,c).
mass_difference(atom_80_18,0).
charge(atom_80_18,0).
atom_atom_mapping_number(atom_80_18,0).
is_atom(atom_80_19).
atom_number(molecule80,atom_80_19,19).
atom_coordinate_x(atom_80_19,7.3164).
atom_coordinate_y(atom_80_19,-1.1518).
atom_coordinate_z(atom_80_19,0.0000).
atom_symbol(atom_80_19,c).
mass_difference(atom_80_19,0).
charge(atom_80_19,0).
atom_atom_mapping_number(atom_80_19,0).
is_atom(atom_80_20).
atom_number(molecule80,atom_80_20,20).
atom_coordinate_x(atom_80_20,7.9798).
atom_coordinate_y(atom_80_20,-2.3037).
atom_coordinate_z(atom_80_20,0.0000).
atom_symbol(atom_80_20,c).
mass_difference(atom_80_20,0).
charge(atom_80_20,0).
atom_atom_mapping_number(atom_80_20,0).
is_atom(atom_80_21).
atom_number(molecule80,atom_80_21,21).
atom_coordinate_x(atom_80_21,7.3164).
atom_coordinate_y(atom_80_21,-3.4555).
atom_coordinate_z(atom_80_21,0.0000).
atom_symbol(atom_80_21,c).
mass_difference(atom_80_21,0).
charge(atom_80_21,0).
atom_atom_mapping_number(atom_80_21,0).
is_atom(atom_80_22).
atom_number(molecule80,atom_80_22,22).
atom_coordinate_x(atom_80_22,7.9798).
atom_coordinate_y(atom_80_22,0.0000).
atom_coordinate_z(atom_80_22,0.0000).
atom_symbol(atom_80_22,o).
mass_difference(atom_80_22,0).
charge(atom_80_22,0).
atom_atom_mapping_number(atom_80_22,0).
dsstox_rid(molecule80,22387).
dsstox_cid(molecule80,2387).
dsstox_generic_sid(molecule80,22387).
% constbe0ffc3b69cdbf0a7279473261479f2abc8d65aaba5bce800a3906e7 --> 80_NCTRER_v4b
dsstox_fileid(molecule80,constbe0ffc3b69cdbf0a7279473261479f2abc8d65aaba5bce800a3906e7).
structure_formula(molecule80,c19h14o3).
structure_molecularweight(molecule80,290.3127).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule80,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule80,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule80,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule80,aurin).
% const2b2d957fcdd0d417cb92f5b65c4b719d22e898c2e502e23fb4470d97 --> 603-45-2
testsubstance_casrn(molecule80,const2b2d957fcdd0d417cb92f5b65c4b719d22e898c2e502e23fb4470d97).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule80,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const2065b03b2b339bf896be33e5d06a70150a0515c6ab2e8c1583f97666 --> 4-[bis(4-hydroxyphenyl)methylene]cyclohexa-2,5-dien-1-one
structure_chemicalname_iupac(molecule80,const2065b03b2b339bf896be33e5d06a70150a0515c6ab2e8c1583f97666).
% constfb06f7a0267062ea8ce1601cd4d064847f8765ea1d0ab2f25da69b5d --> C1(=C(C2C=CC(=CC=2)O)C3=CC=C(C=C3)O)C=CC(C=C1)=O
structure_smiles(molecule80,constfb06f7a0267062ea8ce1601cd4d064847f8765ea1d0ab2f25da69b5d).
% constfb06f7a0267062ea8ce1601cd4d064847f8765ea1d0ab2f25da69b5d --> C1(=C(C2C=CC(=CC=2)O)C3=CC=C(C=C3)O)C=CC(C=C1)=O
structure_parent_smiles(molecule80,constfb06f7a0267062ea8ce1601cd4d064847f8765ea1d0ab2f25da69b5d).
% constba125a88ab524d69e522680f811f68c6d702de7fcd5e667e36640eab --> InChI=1/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H
structure_inchi(molecule80,constba125a88ab524d69e522680f811f68c6d702de7fcd5e667e36640eab).
% const97f48356f305b189ef07521fff01555cc26b35db8325878f4ca789f9 --> FYEHYMARPSSOBO-UHFFFAOYAG
structure_inchikey(molecule80,const97f48356f305b189ef07521fff01555cc26b35db8325878f4ca789f9).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule80,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule80,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule80,rat).
% const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162 --> Diphenylmethanes Diphenolalkanes
chemclass_erb(molecule80,const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162).
er_rba(molecule80,0.0316).
log_er_rba(molecule80,-1.5).
mean_er_rba_chemclass(molecule80,0.0087).
f1_ring(molecule80,1).
f2_aromaticring(molecule80,1).
f3_phenolicring(molecule80,1).
f4_heteroatom(molecule80,0).
f5_phenol3nphenyl(molecule80,1).
f6_otherkeyfeatures(molecule80,0).
logp(molecule80,3.03).
number_of_atoms(molecule81,20).
number_of_bonds(molecule81,20).
number_of_atom_lists(molecule81,0).
has_binding_with(atom_81_1,atom_81_2).
first_bound_atom(bond1809,atom_81_1).
second_bound_atom(bond1809,atom_81_2).
double_bond(bond1809).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1809).
either_ring_or_chain_topology(bond1809).
unmarked(bond1809).
has_binding_with(atom_81_1,atom_81_12).
first_bound_atom(bond1810,atom_81_1).
second_bound_atom(bond1810,atom_81_12).
single_bond(bond1810).
non_stereo_bond(bond1810).
either_ring_or_chain_topology(bond1810).
unmarked(bond1810).
has_binding_with(atom_81_2,atom_81_3).
first_bound_atom(bond1811,atom_81_2).
second_bound_atom(bond1811,atom_81_3).
single_bond(bond1811).
non_stereo_bond(bond1811).
either_ring_or_chain_topology(bond1811).
unmarked(bond1811).
has_binding_with(atom_81_3,atom_81_4).
first_bound_atom(bond1812,atom_81_3).
second_bound_atom(bond1812,atom_81_4).
double_bond(bond1812).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1812).
either_ring_or_chain_topology(bond1812).
unmarked(bond1812).
has_binding_with(atom_81_4,atom_81_5).
first_bound_atom(bond1813,atom_81_4).
second_bound_atom(bond1813,atom_81_5).
single_bond(bond1813).
non_stereo_bond(bond1813).
either_ring_or_chain_topology(bond1813).
unmarked(bond1813).
has_binding_with(atom_81_4,atom_81_13).
first_bound_atom(bond1814,atom_81_4).
second_bound_atom(bond1814,atom_81_13).
single_bond(bond1814).
non_stereo_bond(bond1814).
either_ring_or_chain_topology(bond1814).
unmarked(bond1814).
has_binding_with(atom_81_5,atom_81_6).
first_bound_atom(bond1815,atom_81_5).
second_bound_atom(bond1815,atom_81_6).
double_bond(bond1815).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1815).
either_ring_or_chain_topology(bond1815).
unmarked(bond1815).
has_binding_with(atom_81_5,atom_81_7).
first_bound_atom(bond1816,atom_81_5).
second_bound_atom(bond1816,atom_81_7).
single_bond(bond1816).
non_stereo_bond(bond1816).
either_ring_or_chain_topology(bond1816).
unmarked(bond1816).
has_binding_with(atom_81_7,atom_81_8).
first_bound_atom(bond1817,atom_81_7).
second_bound_atom(bond1817,atom_81_8).
single_bond(bond1817).
non_stereo_bond(bond1817).
either_ring_or_chain_topology(bond1817).
unmarked(bond1817).
has_binding_with(atom_81_8,atom_81_9).
first_bound_atom(bond1818,atom_81_8).
second_bound_atom(bond1818,atom_81_9).
single_bond(bond1818).
non_stereo_bond(bond1818).
either_ring_or_chain_topology(bond1818).
unmarked(bond1818).
has_binding_with(atom_81_9,atom_81_10).
first_bound_atom(bond1819,atom_81_9).
second_bound_atom(bond1819,atom_81_10).
single_bond(bond1819).
non_stereo_bond(bond1819).
either_ring_or_chain_topology(bond1819).
unmarked(bond1819).
has_binding_with(atom_81_10,atom_81_11).
first_bound_atom(bond1820,atom_81_10).
second_bound_atom(bond1820,atom_81_11).
single_bond(bond1820).
non_stereo_bond(bond1820).
either_ring_or_chain_topology(bond1820).
unmarked(bond1820).
has_binding_with(atom_81_12,atom_81_13).
first_bound_atom(bond1821,atom_81_12).
second_bound_atom(bond1821,atom_81_13).
double_bond(bond1821).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1821).
either_ring_or_chain_topology(bond1821).
unmarked(bond1821).
has_binding_with(atom_81_13,atom_81_14).
first_bound_atom(bond1822,atom_81_13).
second_bound_atom(bond1822,atom_81_14).
single_bond(bond1822).
non_stereo_bond(bond1822).
either_ring_or_chain_topology(bond1822).
unmarked(bond1822).
has_binding_with(atom_81_14,atom_81_15).
first_bound_atom(bond1823,atom_81_14).
second_bound_atom(bond1823,atom_81_15).
double_bond(bond1823).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1823).
either_ring_or_chain_topology(bond1823).
unmarked(bond1823).
has_binding_with(atom_81_14,atom_81_16).
first_bound_atom(bond1824,atom_81_14).
second_bound_atom(bond1824,atom_81_16).
single_bond(bond1824).
non_stereo_bond(bond1824).
either_ring_or_chain_topology(bond1824).
unmarked(bond1824).
has_binding_with(atom_81_16,atom_81_17).
first_bound_atom(bond1825,atom_81_16).
second_bound_atom(bond1825,atom_81_17).
single_bond(bond1825).
non_stereo_bond(bond1825).
either_ring_or_chain_topology(bond1825).
unmarked(bond1825).
has_binding_with(atom_81_17,atom_81_18).
first_bound_atom(bond1826,atom_81_17).
second_bound_atom(bond1826,atom_81_18).
single_bond(bond1826).
non_stereo_bond(bond1826).
either_ring_or_chain_topology(bond1826).
unmarked(bond1826).
has_binding_with(atom_81_18,atom_81_19).
first_bound_atom(bond1827,atom_81_18).
second_bound_atom(bond1827,atom_81_19).
single_bond(bond1827).
non_stereo_bond(bond1827).
either_ring_or_chain_topology(bond1827).
unmarked(bond1827).
has_binding_with(atom_81_19,atom_81_20).
first_bound_atom(bond1828,atom_81_19).
second_bound_atom(bond1828,atom_81_20).
single_bond(bond1828).
non_stereo_bond(bond1828).
either_ring_or_chain_topology(bond1828).
unmarked(bond1828).
is_atom(atom_81_1).
atom_number(molecule81,atom_81_1,1).
atom_coordinate_x(atom_81_1,8.6524).
atom_coordinate_y(atom_81_1,-6.9219).
atom_coordinate_z(atom_81_1,0.0000).
atom_symbol(atom_81_1,c).
mass_difference(atom_81_1,0).
charge(atom_81_1,0).
atom_atom_mapping_number(atom_81_1,0).
is_atom(atom_81_2).
atom_number(molecule81,atom_81_2,2).
atom_coordinate_x(atom_81_2,7.9862).
atom_coordinate_y(atom_81_2,-8.0727).
atom_coordinate_z(atom_81_2,0.0000).
atom_symbol(atom_81_2,c).
mass_difference(atom_81_2,0).
charge(atom_81_2,0).
atom_atom_mapping_number(atom_81_2,0).
is_atom(atom_81_3).
atom_number(molecule81,atom_81_3,3).
atom_coordinate_x(atom_81_3,6.6537).
atom_coordinate_y(atom_81_3,-8.0727).
atom_coordinate_z(atom_81_3,0.0000).
atom_symbol(atom_81_3,c).
mass_difference(atom_81_3,0).
charge(atom_81_3,0).
atom_atom_mapping_number(atom_81_3,0).
is_atom(atom_81_4).
atom_number(molecule81,atom_81_4,4).
atom_coordinate_x(atom_81_4,5.9875).
atom_coordinate_y(atom_81_4,-6.9219).
atom_coordinate_z(atom_81_4,0.0000).
atom_symbol(atom_81_4,c).
mass_difference(atom_81_4,0).
charge(atom_81_4,0).
atom_atom_mapping_number(atom_81_4,0).
is_atom(atom_81_5).
atom_number(molecule81,atom_81_5,5).
atom_coordinate_x(atom_81_5,4.6550).
atom_coordinate_y(atom_81_5,-6.9219).
atom_coordinate_z(atom_81_5,0.0000).
atom_symbol(atom_81_5,c).
mass_difference(atom_81_5,0).
charge(atom_81_5,0).
atom_atom_mapping_number(atom_81_5,0).
is_atom(atom_81_6).
atom_number(molecule81,atom_81_6,6).
atom_coordinate_x(atom_81_6,3.9974).
atom_coordinate_y(atom_81_6,-5.7712).
atom_coordinate_z(atom_81_6,0.0000).
atom_symbol(atom_81_6,o).
mass_difference(atom_81_6,0).
charge(atom_81_6,0).
atom_atom_mapping_number(atom_81_6,0).
is_atom(atom_81_7).
atom_number(molecule81,atom_81_7,7).
atom_coordinate_x(atom_81_7,3.9974).
atom_coordinate_y(atom_81_7,-8.0727).
atom_coordinate_z(atom_81_7,0.0000).
atom_symbol(atom_81_7,o).
mass_difference(atom_81_7,0).
charge(atom_81_7,0).
atom_atom_mapping_number(atom_81_7,0).
is_atom(atom_81_8).
atom_number(molecule81,atom_81_8,8).
atom_coordinate_x(atom_81_8,2.6649).
atom_coordinate_y(atom_81_8,-8.0727).
atom_coordinate_z(atom_81_8,0.0000).
atom_symbol(atom_81_8,c).
mass_difference(atom_81_8,0).
charge(atom_81_8,0).
atom_atom_mapping_number(atom_81_8,0).
is_atom(atom_81_9).
atom_number(molecule81,atom_81_9,9).
atom_coordinate_x(atom_81_9,1.9987).
atom_coordinate_y(atom_81_9,-6.9219).
atom_coordinate_z(atom_81_9,0.0000).
atom_symbol(atom_81_9,c).
mass_difference(atom_81_9,0).
charge(atom_81_9,0).
atom_atom_mapping_number(atom_81_9,0).
is_atom(atom_81_10).
atom_number(molecule81,atom_81_10,10).
atom_coordinate_x(atom_81_10,0.6662).
atom_coordinate_y(atom_81_10,-6.9219).
atom_coordinate_z(atom_81_10,0.0000).
atom_symbol(atom_81_10,c).
mass_difference(atom_81_10,0).
charge(atom_81_10,0).
atom_atom_mapping_number(atom_81_10,0).
is_atom(atom_81_11).
atom_number(molecule81,atom_81_11,11).
atom_coordinate_x(atom_81_11,0.0000).
atom_coordinate_y(atom_81_11,-5.7712).
atom_coordinate_z(atom_81_11,0.0000).
atom_symbol(atom_81_11,c).
mass_difference(atom_81_11,0).
charge(atom_81_11,0).
atom_atom_mapping_number(atom_81_11,0).
is_atom(atom_81_12).
atom_number(molecule81,atom_81_12,12).
atom_coordinate_x(atom_81_12,7.9862).
atom_coordinate_y(atom_81_12,-5.7712).
atom_coordinate_z(atom_81_12,0.0000).
atom_symbol(atom_81_12,c).
mass_difference(atom_81_12,0).
charge(atom_81_12,0).
atom_atom_mapping_number(atom_81_12,0).
is_atom(atom_81_13).
atom_number(molecule81,atom_81_13,13).
atom_coordinate_x(atom_81_13,6.6537).
atom_coordinate_y(atom_81_13,-5.7712).
atom_coordinate_z(atom_81_13,0.0000).
atom_symbol(atom_81_13,c).
mass_difference(atom_81_13,0).
charge(atom_81_13,0).
atom_atom_mapping_number(atom_81_13,0).
is_atom(atom_81_14).
atom_number(molecule81,atom_81_14,14).
atom_coordinate_x(atom_81_14,5.9875).
atom_coordinate_y(atom_81_14,-4.6117).
atom_coordinate_z(atom_81_14,0.0000).
atom_symbol(atom_81_14,c).
mass_difference(atom_81_14,0).
charge(atom_81_14,0).
atom_atom_mapping_number(atom_81_14,0).
is_atom(atom_81_15).
atom_number(molecule81,atom_81_15,15).
atom_coordinate_x(atom_81_15,6.6537).
atom_coordinate_y(atom_81_15,-3.4610).
atom_coordinate_z(atom_81_15,0.0000).
atom_symbol(atom_81_15,o).
mass_difference(atom_81_15,0).
charge(atom_81_15,0).
atom_atom_mapping_number(atom_81_15,0).
is_atom(atom_81_16).
atom_number(molecule81,atom_81_16,16).
atom_coordinate_x(atom_81_16,4.6550).
atom_coordinate_y(atom_81_16,-4.6117).
atom_coordinate_z(atom_81_16,0.0000).
atom_symbol(atom_81_16,o).
mass_difference(atom_81_16,0).
charge(atom_81_16,0).
atom_atom_mapping_number(atom_81_16,0).
is_atom(atom_81_17).
atom_number(molecule81,atom_81_17,17).
atom_coordinate_x(atom_81_17,3.9974).
atom_coordinate_y(atom_81_17,-3.4610).
atom_coordinate_z(atom_81_17,0.0000).
atom_symbol(atom_81_17,c).
mass_difference(atom_81_17,0).
charge(atom_81_17,0).
atom_atom_mapping_number(atom_81_17,0).
is_atom(atom_81_18).
atom_number(molecule81,atom_81_18,18).
atom_coordinate_x(atom_81_18,4.6550).
atom_coordinate_y(atom_81_18,-2.3102).
atom_coordinate_z(atom_81_18,0.0000).
atom_symbol(atom_81_18,c).
mass_difference(atom_81_18,0).
charge(atom_81_18,0).
atom_atom_mapping_number(atom_81_18,0).
is_atom(atom_81_19).
atom_number(molecule81,atom_81_19,19).
atom_coordinate_x(atom_81_19,3.9974).
atom_coordinate_y(atom_81_19,-1.1594).
atom_coordinate_z(atom_81_19,0.0000).
atom_symbol(atom_81_19,c).
mass_difference(atom_81_19,0).
charge(atom_81_19,0).
atom_atom_mapping_number(atom_81_19,0).
is_atom(atom_81_20).
atom_number(molecule81,atom_81_20,20).
atom_coordinate_x(atom_81_20,4.6550).
atom_coordinate_y(atom_81_20,0.0000).
atom_coordinate_z(atom_81_20,0.0000).
atom_symbol(atom_81_20,c).
mass_difference(atom_81_20,0).
charge(atom_81_20,0).
atom_atom_mapping_number(atom_81_20,0).
dsstox_rid(molecule81,22388).
dsstox_cid(molecule81,1781).
dsstox_generic_sid(molecule81,21781).
% conste8fc7b1d2a6cd75b3ea8a2af526c67b4653b3d3125875b32d9305f29 --> 81_NCTRER_v4b
dsstox_fileid(molecule81,conste8fc7b1d2a6cd75b3ea8a2af526c67b4653b3d3125875b32d9305f29).
structure_formula(molecule81,c16h22o4).
structure_molecularweight(molecule81,278.3435).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule81,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule81,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule81,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const79e66565bd3f4eac75acf4cf374ff7dadf20ce89fe816044762755b2 --> di-n-butyl phthalate (DBuP)
testsubstance_chemicalname(molecule81,const79e66565bd3f4eac75acf4cf374ff7dadf20ce89fe816044762755b2).
% const6fd7b0bc6bfcd6bec649d6a9fe43efb92d6d0c6c2dbdb4f59e27cdbc --> 84-74-2
testsubstance_casrn(molecule81,const6fd7b0bc6bfcd6bec649d6a9fe43efb92d6d0c6c2dbdb4f59e27cdbc).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule81,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const27e6220c56c2bf0dcd4ed855da0858f69a94c808160d5b14f957b989 --> dibutyl phthalate
structure_chemicalname_iupac(molecule81,const27e6220c56c2bf0dcd4ed855da0858f69a94c808160d5b14f957b989).
% consted10fa1a6188194c70bf1b004fde575c7e43d77d83dc47355ac8c08f --> C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC
structure_smiles(molecule81,consted10fa1a6188194c70bf1b004fde575c7e43d77d83dc47355ac8c08f).
% consted10fa1a6188194c70bf1b004fde575c7e43d77d83dc47355ac8c08f --> C1=CC=C(C(=O)OCCCC)C(=C1)C(=O)OCCCC
structure_parent_smiles(molecule81,consted10fa1a6188194c70bf1b004fde575c7e43d77d83dc47355ac8c08f).
% constc0b7c22de1fcaeae3d9a8da766f5a0e24f3c0aadac88c41a2cbf91bd --> InChI=1/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
structure_inchi(molecule81,constc0b7c22de1fcaeae3d9a8da766f5a0e24f3c0aadac88c41a2cbf91bd).
% const294a26308edc7f9c3caff571aaf4f156c96bf659553340ea47ea49c8 --> DOIRQSBPFJWKBE-UHFFFAOYAM
structure_inchikey(molecule81,const294a26308edc7f9c3caff571aaf4f156c96bf659553340ea47ea49c8).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule81,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule81,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule81,rat).
chemclass_erb(molecule81,misc).
er_rba(molecule81,0).
log_er_rba(molecule81,-10000).
f1_ring(molecule81,1).
f2_aromaticring(molecule81,1).
f3_phenolicring(molecule81,1).
f4_heteroatom(molecule81,0).
f5_phenol3nphenyl(molecule81,0).
f6_otherkeyfeatures(molecule81,0).
logp(molecule81,4.61).
number_of_atoms(molecule82,20).
number_of_bonds(molecule82,22).
number_of_atom_lists(molecule82,0).
has_binding_with(atom_82_1,atom_82_2).
first_bound_atom(bond1829,atom_82_1).
second_bound_atom(bond1829,atom_82_2).
single_bond(bond1829).
non_stereo_bond(bond1829).
either_ring_or_chain_topology(bond1829).
unmarked(bond1829).
has_binding_with(atom_82_1,atom_82_3).
first_bound_atom(bond1830,atom_82_1).
second_bound_atom(bond1830,atom_82_3).
single_bond(bond1830).
non_stereo_bond(bond1830).
either_ring_or_chain_topology(bond1830).
unmarked(bond1830).
has_binding_with(atom_82_1,atom_82_4).
first_bound_atom(bond1831,atom_82_1).
second_bound_atom(bond1831,atom_82_4).
double_bond(bond1831).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1831).
either_ring_or_chain_topology(bond1831).
unmarked(bond1831).
has_binding_with(atom_82_2,atom_82_5).
first_bound_atom(bond1832,atom_82_2).
second_bound_atom(bond1832,atom_82_5).
single_bond(bond1832).
non_stereo_bond(bond1832).
either_ring_or_chain_topology(bond1832).
unmarked(bond1832).
has_binding_with(atom_82_2,atom_82_11).
first_bound_atom(bond1833,atom_82_2).
second_bound_atom(bond1833,atom_82_11).
double_bond(bond1833).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1833).
either_ring_or_chain_topology(bond1833).
unmarked(bond1833).
has_binding_with(atom_82_3,atom_82_8).
first_bound_atom(bond1834,atom_82_3).
second_bound_atom(bond1834,atom_82_8).
double_bond(bond1834).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1834).
either_ring_or_chain_topology(bond1834).
unmarked(bond1834).
has_binding_with(atom_82_3,atom_82_13).
first_bound_atom(bond1835,atom_82_3).
second_bound_atom(bond1835,atom_82_13).
single_bond(bond1835).
non_stereo_bond(bond1835).
either_ring_or_chain_topology(bond1835).
unmarked(bond1835).
has_binding_with(atom_82_4,atom_82_7).
first_bound_atom(bond1836,atom_82_4).
second_bound_atom(bond1836,atom_82_7).
single_bond(bond1836).
non_stereo_bond(bond1836).
either_ring_or_chain_topology(bond1836).
unmarked(bond1836).
has_binding_with(atom_82_4,atom_82_9).
first_bound_atom(bond1837,atom_82_4).
second_bound_atom(bond1837,atom_82_9).
single_bond(bond1837).
non_stereo_bond(bond1837).
either_ring_or_chain_topology(bond1837).
unmarked(bond1837).
has_binding_with(atom_82_5,atom_82_6).
first_bound_atom(bond1838,atom_82_5).
second_bound_atom(bond1838,atom_82_6).
double_bond(bond1838).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1838).
either_ring_or_chain_topology(bond1838).
unmarked(bond1838).
has_binding_with(atom_82_6,atom_82_7).
first_bound_atom(bond1839,atom_82_6).
second_bound_atom(bond1839,atom_82_7).
single_bond(bond1839).
non_stereo_bond(bond1839).
either_ring_or_chain_topology(bond1839).
unmarked(bond1839).
has_binding_with(atom_82_6,atom_82_12).
first_bound_atom(bond1840,atom_82_6).
second_bound_atom(bond1840,atom_82_12).
single_bond(bond1840).
non_stereo_bond(bond1840).
either_ring_or_chain_topology(bond1840).
unmarked(bond1840).
has_binding_with(atom_82_8,atom_82_14).
first_bound_atom(bond1841,atom_82_8).
second_bound_atom(bond1841,atom_82_14).
single_bond(bond1841).
non_stereo_bond(bond1841).
either_ring_or_chain_topology(bond1841).
unmarked(bond1841).
has_binding_with(atom_82_8,atom_82_10).
first_bound_atom(bond1842,atom_82_8).
second_bound_atom(bond1842,atom_82_10).
single_bond(bond1842).
non_stereo_bond(bond1842).
either_ring_or_chain_topology(bond1842).
unmarked(bond1842).
has_binding_with(atom_82_9,atom_82_10).
first_bound_atom(bond1843,atom_82_9).
second_bound_atom(bond1843,atom_82_10).
double_bond(bond1843).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1843).
either_ring_or_chain_topology(bond1843).
unmarked(bond1843).
has_binding_with(atom_82_10,atom_82_15).
first_bound_atom(bond1844,atom_82_10).
second_bound_atom(bond1844,atom_82_15).
single_bond(bond1844).
non_stereo_bond(bond1844).
either_ring_or_chain_topology(bond1844).
unmarked(bond1844).
has_binding_with(atom_82_12,atom_82_16).
first_bound_atom(bond1845,atom_82_12).
second_bound_atom(bond1845,atom_82_16).
single_bond(bond1845).
non_stereo_bond(bond1845).
either_ring_or_chain_topology(bond1845).
unmarked(bond1845).
has_binding_with(atom_82_12,atom_82_17).
first_bound_atom(bond1846,atom_82_12).
second_bound_atom(bond1846,atom_82_17).
double_bond(bond1846).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1846).
either_ring_or_chain_topology(bond1846).
unmarked(bond1846).
has_binding_with(atom_82_16,atom_82_19).
first_bound_atom(bond1847,atom_82_16).
second_bound_atom(bond1847,atom_82_19).
double_bond(bond1847).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1847).
either_ring_or_chain_topology(bond1847).
unmarked(bond1847).
has_binding_with(atom_82_17,atom_82_18).
first_bound_atom(bond1848,atom_82_17).
second_bound_atom(bond1848,atom_82_18).
single_bond(bond1848).
non_stereo_bond(bond1848).
either_ring_or_chain_topology(bond1848).
unmarked(bond1848).
has_binding_with(atom_82_18,atom_82_20).
first_bound_atom(bond1849,atom_82_18).
second_bound_atom(bond1849,atom_82_20).
double_bond(bond1849).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1849).
either_ring_or_chain_topology(bond1849).
unmarked(bond1849).
has_binding_with(atom_82_19,atom_82_20).
first_bound_atom(bond1850,atom_82_19).
second_bound_atom(bond1850,atom_82_20).
single_bond(bond1850).
non_stereo_bond(bond1850).
either_ring_or_chain_topology(bond1850).
unmarked(bond1850).
is_atom(atom_82_1).
atom_number(molecule82,atom_82_1,1).
atom_coordinate_x(atom_82_1,5.7546).
atom_coordinate_y(atom_82_1,-3.9896).
atom_coordinate_z(atom_82_1,0.0000).
atom_symbol(atom_82_1,c).
mass_difference(atom_82_1,0).
charge(atom_82_1,0).
atom_atom_mapping_number(atom_82_1,0).
is_atom(atom_82_2).
atom_number(molecule82,atom_82_2,2).
atom_coordinate_x(atom_82_2,5.7546).
atom_coordinate_y(atom_82_2,-5.3194).
atom_coordinate_z(atom_82_2,0.0000).
atom_symbol(atom_82_2,c).
mass_difference(atom_82_2,0).
charge(atom_82_2,0).
atom_atom_mapping_number(atom_82_2,0).
is_atom(atom_82_3).
atom_number(molecule82,atom_82_3,3).
atom_coordinate_x(atom_82_3,6.9072).
atom_coordinate_y(atom_82_3,-3.3287).
atom_coordinate_z(atom_82_3,0.0000).
atom_symbol(atom_82_3,c).
mass_difference(atom_82_3,0).
charge(atom_82_3,0).
atom_atom_mapping_number(atom_82_3,0).
is_atom(atom_82_4).
atom_number(molecule82,atom_82_4,4).
atom_coordinate_x(atom_82_4,4.6021).
atom_coordinate_y(atom_82_4,-3.3287).
atom_coordinate_z(atom_82_4,0.0000).
atom_symbol(atom_82_4,c).
mass_difference(atom_82_4,0).
charge(atom_82_4,0).
atom_atom_mapping_number(atom_82_4,0).
is_atom(atom_82_5).
atom_number(molecule82,atom_82_5,5).
atom_coordinate_x(atom_82_5,4.6021).
atom_coordinate_y(atom_82_5,-5.9884).
atom_coordinate_z(atom_82_5,0.0000).
atom_symbol(atom_82_5,c).
mass_difference(atom_82_5,0).
charge(atom_82_5,0).
atom_atom_mapping_number(atom_82_5,0).
is_atom(atom_82_6).
atom_number(molecule82,atom_82_6,6).
atom_coordinate_x(atom_82_6,3.4576).
atom_coordinate_y(atom_82_6,-5.3194).
atom_coordinate_z(atom_82_6,0.0000).
atom_symbol(atom_82_6,c).
mass_difference(atom_82_6,0).
charge(atom_82_6,0).
atom_atom_mapping_number(atom_82_6,0).
is_atom(atom_82_7).
atom_number(molecule82,atom_82_7,7).
atom_coordinate_x(atom_82_7,3.4576).
atom_coordinate_y(atom_82_7,-3.9896).
atom_coordinate_z(atom_82_7,0.0000).
atom_symbol(atom_82_7,o).
mass_difference(atom_82_7,0).
charge(atom_82_7,0).
atom_atom_mapping_number(atom_82_7,0).
is_atom(atom_82_8).
atom_number(molecule82,atom_82_8,8).
atom_coordinate_x(atom_82_8,6.9072).
atom_coordinate_y(atom_82_8,-1.9988).
atom_coordinate_z(atom_82_8,0.0000).
atom_symbol(atom_82_8,c).
mass_difference(atom_82_8,0).
charge(atom_82_8,0).
atom_atom_mapping_number(atom_82_8,0).
is_atom(atom_82_9).
atom_number(molecule82,atom_82_9,9).
atom_coordinate_x(atom_82_9,4.6021).
atom_coordinate_y(atom_82_9,-1.9988).
atom_coordinate_z(atom_82_9,0.0000).
atom_symbol(atom_82_9,c).
mass_difference(atom_82_9,0).
charge(atom_82_9,0).
atom_atom_mapping_number(atom_82_9,0).
is_atom(atom_82_10).
atom_number(molecule82,atom_82_10,10).
atom_coordinate_x(atom_82_10,5.7546).
atom_coordinate_y(atom_82_10,-1.3299).
atom_coordinate_z(atom_82_10,0.0000).
atom_symbol(atom_82_10,c).
mass_difference(atom_82_10,0).
charge(atom_82_10,0).
atom_atom_mapping_number(atom_82_10,0).
is_atom(atom_82_11).
atom_number(molecule82,atom_82_11,11).
atom_coordinate_x(atom_82_11,6.9072).
atom_coordinate_y(atom_82_11,-5.9884).
atom_coordinate_z(atom_82_11,0.0000).
atom_symbol(atom_82_11,o).
mass_difference(atom_82_11,0).
charge(atom_82_11,0).
atom_atom_mapping_number(atom_82_11,0).
is_atom(atom_82_12).
atom_number(molecule82,atom_82_12,12).
atom_coordinate_x(atom_82_12,2.3051).
atom_coordinate_y(atom_82_12,-5.9884).
atom_coordinate_z(atom_82_12,0.0000).
atom_symbol(atom_82_12,c).
mass_difference(atom_82_12,0).
charge(atom_82_12,0).
atom_atom_mapping_number(atom_82_12,0).
is_atom(atom_82_13).
atom_number(molecule82,atom_82_13,13).
atom_coordinate_x(atom_82_13,8.0597).
atom_coordinate_y(atom_82_13,-3.9896).
atom_coordinate_z(atom_82_13,0.0000).
atom_symbol(atom_82_13,o).
mass_difference(atom_82_13,0).
charge(atom_82_13,0).
atom_atom_mapping_number(atom_82_13,0).
is_atom(atom_82_14).
atom_number(molecule82,atom_82_14,14).
atom_coordinate_x(atom_82_14,8.0597).
atom_coordinate_y(atom_82_14,-1.3299).
atom_coordinate_z(atom_82_14,0.0000).
atom_symbol(atom_82_14,o).
mass_difference(atom_82_14,0).
charge(atom_82_14,0).
atom_atom_mapping_number(atom_82_14,0).
is_atom(atom_82_15).
atom_number(molecule82,atom_82_15,15).
atom_coordinate_x(atom_82_15,5.7546).
atom_coordinate_y(atom_82_15,0.0000).
atom_coordinate_z(atom_82_15,0.0000).
atom_symbol(atom_82_15,o).
mass_difference(atom_82_15,0).
charge(atom_82_15,0).
atom_atom_mapping_number(atom_82_15,0).
is_atom(atom_82_16).
atom_number(molecule82,atom_82_16,16).
atom_coordinate_x(atom_82_16,2.3051).
atom_coordinate_y(atom_82_16,-7.3182).
atom_coordinate_z(atom_82_16,0.0000).
atom_symbol(atom_82_16,c).
mass_difference(atom_82_16,0).
charge(atom_82_16,0).
atom_atom_mapping_number(atom_82_16,0).
is_atom(atom_82_17).
atom_number(molecule82,atom_82_17,17).
atom_coordinate_x(atom_82_17,1.1525).
atom_coordinate_y(atom_82_17,-5.3194).
atom_coordinate_z(atom_82_17,0.0000).
atom_symbol(atom_82_17,c).
mass_difference(atom_82_17,0).
charge(atom_82_17,0).
atom_atom_mapping_number(atom_82_17,0).
is_atom(atom_82_18).
atom_number(molecule82,atom_82_18,18).
atom_coordinate_x(atom_82_18,0.0000).
atom_coordinate_y(atom_82_18,-5.9884).
atom_coordinate_z(atom_82_18,0.0000).
atom_symbol(atom_82_18,c).
mass_difference(atom_82_18,0).
charge(atom_82_18,0).
atom_atom_mapping_number(atom_82_18,0).
is_atom(atom_82_19).
atom_number(molecule82,atom_82_19,19).
atom_coordinate_x(atom_82_19,1.1525).
atom_coordinate_y(atom_82_19,-7.9791).
atom_coordinate_z(atom_82_19,0.0000).
atom_symbol(atom_82_19,c).
mass_difference(atom_82_19,0).
charge(atom_82_19,0).
atom_atom_mapping_number(atom_82_19,0).
is_atom(atom_82_20).
atom_number(molecule82,atom_82_20,20).
atom_coordinate_x(atom_82_20,0.0000).
atom_coordinate_y(atom_82_20,-7.3182).
atom_coordinate_z(atom_82_20,0.0000).
atom_symbol(atom_82_20,c).
mass_difference(atom_82_20,0).
charge(atom_82_20,0).
atom_atom_mapping_number(atom_82_20,0).
dsstox_rid(molecule82,22389).
dsstox_cid(molecule82,2389).
dsstox_generic_sid(molecule82,22389).
% constc9686c3bf38baabca7dd7e0de671670fe58e2f6a5c45d4dccf82e260 --> 82_NCTRER_v4b
dsstox_fileid(molecule82,constc9686c3bf38baabca7dd7e0de671670fe58e2f6a5c45d4dccf82e260).
structure_formula(molecule82,c15h10o5).
structure_molecularweight(molecule82,270.241).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule82,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule82,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule82,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule82,baicalein).
% const7c4c74565b54b61bc075f4bc7312022173595b623a7bb34c3d86156b --> 491-67-8
testsubstance_casrn(molecule82,const7c4c74565b54b61bc075f4bc7312022173595b623a7bb34c3d86156b).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule82,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const1aae84e16613e83f26a00e31d8e61eadb5d13010b7a4ed7531c4bf11 --> 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one
structure_chemicalname_iupac(molecule82,const1aae84e16613e83f26a00e31d8e61eadb5d13010b7a4ed7531c4bf11).
% consta736b83c6355d1a9916469195a5cafe4383ec6fc8b09b8ac7414f002 --> C12C(C=C(OC=1C=C(O)C(=C2O)O)C3C=CC=CC=3)=O
structure_smiles(molecule82,consta736b83c6355d1a9916469195a5cafe4383ec6fc8b09b8ac7414f002).
% consta736b83c6355d1a9916469195a5cafe4383ec6fc8b09b8ac7414f002 --> C12C(C=C(OC=1C=C(O)C(=C2O)O)C3C=CC=CC=3)=O
structure_parent_smiles(molecule82,consta736b83c6355d1a9916469195a5cafe4383ec6fc8b09b8ac7414f002).
% const94fb51a726a5f96e664c6e6b1e6c1344812dfe392358b2a09627f2d4 --> InChI=1/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
structure_inchi(molecule82,const94fb51a726a5f96e664c6e6b1e6c1344812dfe392358b2a09627f2d4).
% constb17ee72e026671baf0756fa3925ad1879549fca98bc35280f9d39f2a --> FXNFHKRTJBSTCS-UHFFFAOYAX
structure_inchikey(molecule82,constb17ee72e026671baf0756fa3925ad1879549fca98bc35280f9d39f2a).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule82,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule82,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule82,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule82,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule82,0.0009).
log_er_rba(molecule82,-3.05).
mean_er_rba_chemclass(molecule82,0.019).
f1_ring(molecule82,1).
f2_aromaticring(molecule82,1).
f3_phenolicring(molecule82,1).
f4_heteroatom(molecule82,0).
f5_phenol3nphenyl(molecule82,1).
f6_otherkeyfeatures(molecule82,0).
logp(molecule82,3.27).
number_of_atoms(molecule83,26).
number_of_bonds(molecule83,29).
number_of_atom_lists(molecule83,0).
has_binding_with(atom_83_1,atom_83_2).
first_bound_atom(bond1851,atom_83_1).
second_bound_atom(bond1851,atom_83_2).
single_bond(bond1851).
non_stereo_bond(bond1851).
either_ring_or_chain_topology(bond1851).
unmarked(bond1851).
has_binding_with(atom_83_1,atom_83_10).
first_bound_atom(bond1852,atom_83_1).
second_bound_atom(bond1852,atom_83_10).
single_bond(bond1852).
non_stereo_bond(bond1852).
either_ring_or_chain_topology(bond1852).
unmarked(bond1852).
has_binding_with(atom_83_1,atom_83_17).
first_bound_atom(bond1853,atom_83_1).
second_bound_atom(bond1853,atom_83_17).
single_bond(bond1853).
non_stereo_bond(bond1853).
either_ring_or_chain_topology(bond1853).
unmarked(bond1853).
has_binding_with(atom_83_1,atom_83_19).
first_bound_atom(bond1854,atom_83_1).
second_bound_atom(bond1854,atom_83_19).
single_bond(bond1854).
single_bond_up_stereochemistry(bond1854).
either_ring_or_chain_topology(bond1854).
unmarked(bond1854).
has_binding_with(atom_83_2,atom_83_3).
first_bound_atom(bond1855,atom_83_2).
second_bound_atom(bond1855,atom_83_3).
single_bond(bond1855).
non_stereo_bond(bond1855).
either_ring_or_chain_topology(bond1855).
unmarked(bond1855).
has_binding_with(atom_83_2,atom_83_15).
first_bound_atom(bond1856,atom_83_2).
second_bound_atom(bond1856,atom_83_15).
single_bond(bond1856).
non_stereo_bond(bond1856).
either_ring_or_chain_topology(bond1856).
unmarked(bond1856).
has_binding_with(atom_83_2,atom_83_22).
first_bound_atom(bond1857,atom_83_2).
second_bound_atom(bond1857,atom_83_22).
single_bond(bond1857).
single_bond_down_stereochemistry(bond1857).
either_ring_or_chain_topology(bond1857).
unmarked(bond1857).
has_binding_with(atom_83_3,atom_83_4).
first_bound_atom(bond1858,atom_83_3).
second_bound_atom(bond1858,atom_83_4).
single_bond(bond1858).
non_stereo_bond(bond1858).
either_ring_or_chain_topology(bond1858).
unmarked(bond1858).
has_binding_with(atom_83_3,atom_83_8).
first_bound_atom(bond1859,atom_83_3).
second_bound_atom(bond1859,atom_83_8).
single_bond(bond1859).
non_stereo_bond(bond1859).
either_ring_or_chain_topology(bond1859).
unmarked(bond1859).
has_binding_with(atom_83_3,atom_83_20).
first_bound_atom(bond1860,atom_83_3).
second_bound_atom(bond1860,atom_83_20).
single_bond(bond1860).
single_bond_up_stereochemistry(bond1860).
either_ring_or_chain_topology(bond1860).
unmarked(bond1860).
has_binding_with(atom_83_4,atom_83_5).
first_bound_atom(bond1861,atom_83_4).
second_bound_atom(bond1861,atom_83_5).
single_bond(bond1861).
non_stereo_bond(bond1861).
either_ring_or_chain_topology(bond1861).
unmarked(bond1861).
has_binding_with(atom_83_5,atom_83_6).
first_bound_atom(bond1862,atom_83_5).
second_bound_atom(bond1862,atom_83_6).
single_bond(bond1862).
non_stereo_bond(bond1862).
either_ring_or_chain_topology(bond1862).
unmarked(bond1862).
has_binding_with(atom_83_6,atom_83_7).
first_bound_atom(bond1863,atom_83_6).
second_bound_atom(bond1863,atom_83_7).
double_bond(bond1863).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1863).
either_ring_or_chain_topology(bond1863).
unmarked(bond1863).
has_binding_with(atom_83_6,atom_83_14).
first_bound_atom(bond1864,atom_83_6).
second_bound_atom(bond1864,atom_83_14).
single_bond(bond1864).
non_stereo_bond(bond1864).
either_ring_or_chain_topology(bond1864).
unmarked(bond1864).
has_binding_with(atom_83_7,atom_83_8).
first_bound_atom(bond1865,atom_83_7).
second_bound_atom(bond1865,atom_83_8).
single_bond(bond1865).
non_stereo_bond(bond1865).
either_ring_or_chain_topology(bond1865).
unmarked(bond1865).
has_binding_with(atom_83_7,atom_83_11).
first_bound_atom(bond1866,atom_83_7).
second_bound_atom(bond1866,atom_83_11).
single_bond(bond1866).
non_stereo_bond(bond1866).
either_ring_or_chain_topology(bond1866).
unmarked(bond1866).
has_binding_with(atom_83_8,atom_83_9).
first_bound_atom(bond1867,atom_83_8).
second_bound_atom(bond1867,atom_83_9).
single_bond(bond1867).
non_stereo_bond(bond1867).
either_ring_or_chain_topology(bond1867).
unmarked(bond1867).
has_binding_with(atom_83_8,atom_83_21).
first_bound_atom(bond1868,atom_83_8).
second_bound_atom(bond1868,atom_83_21).
single_bond(bond1868).
single_bond_down_stereochemistry(bond1868).
either_ring_or_chain_topology(bond1868).
unmarked(bond1868).
has_binding_with(atom_83_9,atom_83_10).
first_bound_atom(bond1869,atom_83_9).
second_bound_atom(bond1869,atom_83_10).
single_bond(bond1869).
non_stereo_bond(bond1869).
either_ring_or_chain_topology(bond1869).
unmarked(bond1869).
has_binding_with(atom_83_11,atom_83_12).
first_bound_atom(bond1870,atom_83_11).
second_bound_atom(bond1870,atom_83_12).
double_bond(bond1870).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1870).
either_ring_or_chain_topology(bond1870).
unmarked(bond1870).
has_binding_with(atom_83_12,atom_83_13).
first_bound_atom(bond1871,atom_83_12).
second_bound_atom(bond1871,atom_83_13).
single_bond(bond1871).
non_stereo_bond(bond1871).
either_ring_or_chain_topology(bond1871).
unmarked(bond1871).
has_binding_with(atom_83_13,atom_83_25).
first_bound_atom(bond1872,atom_83_13).
second_bound_atom(bond1872,atom_83_25).
single_bond(bond1872).
non_stereo_bond(bond1872).
either_ring_or_chain_topology(bond1872).
unmarked(bond1872).
has_binding_with(atom_83_13,atom_83_14).
first_bound_atom(bond1873,atom_83_13).
second_bound_atom(bond1873,atom_83_14).
double_bond(bond1873).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1873).
either_ring_or_chain_topology(bond1873).
unmarked(bond1873).
has_binding_with(atom_83_15,atom_83_16).
first_bound_atom(bond1874,atom_83_15).
second_bound_atom(bond1874,atom_83_16).
single_bond(bond1874).
non_stereo_bond(bond1874).
either_ring_or_chain_topology(bond1874).
unmarked(bond1874).
has_binding_with(atom_83_16,atom_83_17).
first_bound_atom(bond1875,atom_83_16).
second_bound_atom(bond1875,atom_83_17).
single_bond(bond1875).
non_stereo_bond(bond1875).
either_ring_or_chain_topology(bond1875).
unmarked(bond1875).
has_binding_with(atom_83_17,atom_83_18).
first_bound_atom(bond1876,atom_83_17).
second_bound_atom(bond1876,atom_83_18).
single_bond(bond1876).
single_bond_up_stereochemistry(bond1876).
either_ring_or_chain_topology(bond1876).
unmarked(bond1876).
has_binding_with(atom_83_17,atom_83_23).
first_bound_atom(bond1877,atom_83_17).
second_bound_atom(bond1877,atom_83_23).
single_bond(bond1877).
single_bond_down_stereochemistry(bond1877).
either_ring_or_chain_topology(bond1877).
unmarked(bond1877).
has_binding_with(atom_83_23,atom_83_24).
first_bound_atom(bond1878,atom_83_23).
second_bound_atom(bond1878,atom_83_24).
triple_bond(bond1878).
either_ring_or_chain_topology(bond1878).
unmarked(bond1878).
has_binding_with(atom_83_25,atom_83_26).
first_bound_atom(bond1879,atom_83_25).
second_bound_atom(bond1879,atom_83_26).
single_bond(bond1879).
non_stereo_bond(bond1879).
either_ring_or_chain_topology(bond1879).
unmarked(bond1879).
is_atom(atom_83_1).
atom_number(molecule83,atom_83_1,1).
atom_coordinate_x(atom_83_1,7.8775).
atom_coordinate_y(atom_83_1,-1.6364).
atom_coordinate_z(atom_83_1,0.0000).
atom_symbol(atom_83_1,c).
mass_difference(atom_83_1,0).
charge(atom_83_1,0).
atom_atom_mapping_number(atom_83_1,0).
is_atom(atom_83_2).
atom_number(molecule83,atom_83_2,2).
atom_coordinate_x(atom_83_2,7.8775).
atom_coordinate_y(atom_83_2,-2.9303).
atom_coordinate_z(atom_83_2,0.0000).
atom_symbol(atom_83_2,c).
mass_difference(atom_83_2,0).
charge(atom_83_2,0).
atom_atom_mapping_number(atom_83_2,0).
is_atom(atom_83_3).
atom_number(molecule83,atom_83_3,3).
atom_coordinate_x(atom_83_3,6.7485).
atom_coordinate_y(atom_83_3,-3.5772).
atom_coordinate_z(atom_83_3,0.0000).
atom_symbol(atom_83_3,c).
mass_difference(atom_83_3,0).
charge(atom_83_3,0).
atom_atom_mapping_number(atom_83_3,0).
is_atom(atom_83_4).
atom_number(molecule83,atom_83_4,4).
atom_coordinate_x(atom_83_4,6.7485).
atom_coordinate_y(atom_83_4,-4.8838).
atom_coordinate_z(atom_83_4,0.0000).
atom_symbol(atom_83_4,c).
mass_difference(atom_83_4,0).
charge(atom_83_4,0).
atom_atom_mapping_number(atom_83_4,0).
is_atom(atom_83_5).
atom_number(molecule83,atom_83_5,5).
atom_coordinate_x(atom_83_5,5.6322).
atom_coordinate_y(atom_83_5,-5.5308).
atom_coordinate_z(atom_83_5,0.0000).
atom_symbol(atom_83_5,c).
mass_difference(atom_83_5,0).
charge(atom_83_5,0).
atom_atom_mapping_number(atom_83_5,0).
is_atom(atom_83_6).
atom_number(molecule83,atom_83_6,6).
atom_coordinate_x(atom_83_6,4.5032).
atom_coordinate_y(atom_83_6,-4.8838).
atom_coordinate_z(atom_83_6,0.0000).
atom_symbol(atom_83_6,c).
mass_difference(atom_83_6,0).
charge(atom_83_6,0).
atom_atom_mapping_number(atom_83_6,0).
is_atom(atom_83_7).
atom_number(molecule83,atom_83_7,7).
atom_coordinate_x(atom_83_7,4.5032).
atom_coordinate_y(atom_83_7,-3.5772).
atom_coordinate_z(atom_83_7,0.0000).
atom_symbol(atom_83_7,c).
mass_difference(atom_83_7,0).
charge(atom_83_7,0).
atom_atom_mapping_number(atom_83_7,0).
is_atom(atom_83_8).
atom_number(molecule83,atom_83_8,8).
atom_coordinate_x(atom_83_8,5.6322).
atom_coordinate_y(atom_83_8,-2.9303).
atom_coordinate_z(atom_83_8,0.0000).
atom_symbol(atom_83_8,c).
mass_difference(atom_83_8,0).
charge(atom_83_8,0).
atom_atom_mapping_number(atom_83_8,0).
is_atom(atom_83_9).
atom_number(molecule83,atom_83_9,9).
atom_coordinate_x(atom_83_9,5.6322).
atom_coordinate_y(atom_83_9,-1.6364).
atom_coordinate_z(atom_83_9,0.0000).
atom_symbol(atom_83_9,c).
mass_difference(atom_83_9,0).
charge(atom_83_9,0).
atom_atom_mapping_number(atom_83_9,0).
is_atom(atom_83_10).
atom_number(molecule83,atom_83_10,10).
atom_coordinate_x(atom_83_10,6.7485).
atom_coordinate_y(atom_83_10,-0.9894).
atom_coordinate_z(atom_83_10,0.0000).
atom_symbol(atom_83_10,c).
mass_difference(atom_83_10,0).
charge(atom_83_10,0).
atom_atom_mapping_number(atom_83_10,0).
is_atom(atom_83_11).
atom_number(molecule83,atom_83_11,11).
atom_coordinate_x(atom_83_11,3.3743).
atom_coordinate_y(atom_83_11,-2.9303).
atom_coordinate_z(atom_83_11,0.0000).
atom_symbol(atom_83_11,c).
mass_difference(atom_83_11,0).
charge(atom_83_11,0).
atom_atom_mapping_number(atom_83_11,0).
is_atom(atom_83_12).
atom_number(molecule83,atom_83_12,12).
atom_coordinate_x(atom_83_12,2.2453).
atom_coordinate_y(atom_83_12,-3.5772).
atom_coordinate_z(atom_83_12,0.0000).
atom_symbol(atom_83_12,c).
mass_difference(atom_83_12,0).
charge(atom_83_12,0).
atom_atom_mapping_number(atom_83_12,0).
is_atom(atom_83_13).
atom_number(molecule83,atom_83_13,13).
atom_coordinate_x(atom_83_13,2.2453).
atom_coordinate_y(atom_83_13,-4.8838).
atom_coordinate_z(atom_83_13,0.0000).
atom_symbol(atom_83_13,c).
mass_difference(atom_83_13,0).
charge(atom_83_13,0).
atom_atom_mapping_number(atom_83_13,0).
is_atom(atom_83_14).
atom_number(molecule83,atom_83_14,14).
atom_coordinate_x(atom_83_14,3.3743).
atom_coordinate_y(atom_83_14,-5.5308).
atom_coordinate_z(atom_83_14,0.0000).
atom_symbol(atom_83_14,c).
mass_difference(atom_83_14,0).
charge(atom_83_14,0).
atom_atom_mapping_number(atom_83_14,0).
is_atom(atom_83_15).
atom_number(molecule83,atom_83_15,15).
atom_coordinate_x(atom_83_15,9.1080).
atom_coordinate_y(atom_83_15,-3.3362).
atom_coordinate_z(atom_83_15,0.0000).
atom_symbol(atom_83_15,c).
mass_difference(atom_83_15,0).
charge(atom_83_15,0).
atom_atom_mapping_number(atom_83_15,0).
is_atom(atom_83_16).
atom_number(molecule83,atom_83_16,16).
atom_coordinate_x(atom_83_16,9.8818).
atom_coordinate_y(atom_83_16,-2.2833).
atom_coordinate_z(atom_83_16,0.0000).
atom_symbol(atom_83_16,c).
mass_difference(atom_83_16,0).
charge(atom_83_16,0).
atom_atom_mapping_number(atom_83_16,0).
is_atom(atom_83_17).
atom_number(molecule83,atom_83_17,17).
atom_coordinate_x(atom_83_17,9.1080).
atom_coordinate_y(atom_83_17,-1.2305).
atom_coordinate_z(atom_83_17,0.0000).
atom_symbol(atom_83_17,c).
mass_difference(atom_83_17,0).
charge(atom_83_17,0).
atom_atom_mapping_number(atom_83_17,0).
is_atom(atom_83_18).
atom_number(molecule83,atom_83_18,18).
atom_coordinate_x(atom_83_18,9.5139).
atom_coordinate_y(atom_83_18,0.0000).
atom_coordinate_z(atom_83_18,0.0000).
atom_symbol(atom_83_18,o).
mass_difference(atom_83_18,0).
charge(atom_83_18,0).
atom_atom_mapping_number(atom_83_18,0).
is_atom(atom_83_19).
atom_number(molecule83,atom_83_19,19).
atom_coordinate_x(atom_83_19,7.8775).
atom_coordinate_y(atom_83_19,-0.2791).
atom_coordinate_z(atom_83_19,0.0000).
atom_symbol(atom_83_19,c).
mass_difference(atom_83_19,0).
charge(atom_83_19,0).
atom_atom_mapping_number(atom_83_19,0).
is_atom(atom_83_20).
atom_number(molecule83,atom_83_20,20).
atom_coordinate_x(atom_83_20,6.7485).
atom_coordinate_y(atom_83_20,-2.4102).
atom_coordinate_z(atom_83_20,0.0000).
atom_symbol(atom_83_20,h).
mass_difference(atom_83_20,0).
charge(atom_83_20,0).
atom_atom_mapping_number(atom_83_20,0).
is_atom(atom_83_21).
atom_number(molecule83,atom_83_21,21).
atom_coordinate_x(atom_83_21,5.6322).
atom_coordinate_y(atom_83_21,-4.2242).
atom_coordinate_z(atom_83_21,0.0000).
atom_symbol(atom_83_21,h).
mass_difference(atom_83_21,0).
charge(atom_83_21,0).
atom_atom_mapping_number(atom_83_21,0).
is_atom(atom_83_22).
atom_number(molecule83,atom_83_22,22).
atom_coordinate_x(atom_83_22,7.8775).
atom_coordinate_y(atom_83_22,-4.2242).
atom_coordinate_z(atom_83_22,0.0000).
atom_symbol(atom_83_22,h).
mass_difference(atom_83_22,0).
charge(atom_83_22,0).
atom_atom_mapping_number(atom_83_22,0).
is_atom(atom_83_23).
atom_number(molecule83,atom_83_23,23).
atom_coordinate_x(atom_83_23,11.0742).
atom_coordinate_y(atom_83_23,-1.2939).
atom_coordinate_z(atom_83_23,0.0000).
atom_symbol(atom_83_23,c).
mass_difference(atom_83_23,0).
charge(atom_83_23,0).
atom_atom_mapping_number(atom_83_23,0).
is_atom(atom_83_24).
atom_number(molecule83,atom_83_24,24).
atom_coordinate_x(atom_83_24,12.6852).
atom_coordinate_y(atom_83_24,-1.2939).
atom_coordinate_z(atom_83_24,0.0000).
atom_symbol(atom_83_24,c).
mass_difference(atom_83_24,0).
charge(atom_83_24,0).
atom_atom_mapping_number(atom_83_24,0).
is_atom(atom_83_25).
atom_number(molecule83,atom_83_25,25).
atom_coordinate_x(atom_83_25,1.1290).
atom_coordinate_y(atom_83_25,-5.5308).
atom_coordinate_z(atom_83_25,0.0000).
atom_symbol(atom_83_25,o).
mass_difference(atom_83_25,0).
charge(atom_83_25,0).
atom_atom_mapping_number(atom_83_25,0).
is_atom(atom_83_26).
atom_number(molecule83,atom_83_26,26).
atom_coordinate_x(atom_83_26,0.0000).
atom_coordinate_y(atom_83_26,-4.8838).
atom_coordinate_z(atom_83_26,0.0000).
atom_symbol(atom_83_26,c).
mass_difference(atom_83_26,0).
charge(atom_83_26,0).
atom_atom_mapping_number(atom_83_26,0).
dsstox_rid(molecule83,22390).
dsstox_cid(molecule83,814).
dsstox_generic_sid(molecule83,20814).
% const22a2ac288541db54f43f9b65ff95fe5d0ceeed92109d09450f98ac09 --> 83_NCTRER_v4b
dsstox_fileid(molecule83,const22a2ac288541db54f43f9b65ff95fe5d0ceeed92109d09450f98ac09).
structure_formula(molecule83,c21h26o2).
structure_molecularweight(molecule83,310.4352).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule83,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule83,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule83,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule83,mestranol).
% constbf60de0e87f340438769fbe95cd3cc119a4854508b14068e117a6f26 --> 72-33-3
testsubstance_casrn(molecule83,constbf60de0e87f340438769fbe95cd3cc119a4854508b14068e117a6f26).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule83,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule83,stereochem).
% const7d9d97460256e1f741032e74dbc26345af39d2402ff13dabfc7b3b69 --> (17beta)-17-ethynyl-3-(methyloxy)estra-1,3,5(10)-trien-17-ol
structure_chemicalname_iupac(molecule83,const7d9d97460256e1f741032e74dbc26345af39d2402ff13dabfc7b3b69).
% constb1cc1289fab12042ddb0ab152517ad98a58c164f8d723d5b74a9c33d --> COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3
structure_smiles(molecule83,constb1cc1289fab12042ddb0ab152517ad98a58c164f8d723d5b74a9c33d).
% constb1cc1289fab12042ddb0ab152517ad98a58c164f8d723d5b74a9c33d --> COc3cc4CC[C@@H]1[C@H](CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4cc3
structure_parent_smiles(molecule83,constb1cc1289fab12042ddb0ab152517ad98a58c164f8d723d5b74a9c33d).
% const42aed37914d34a9d5a1d060d5d5c8cbdd3aed8b3297f56693a92db73 --> InChI=1/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1
structure_inchi(molecule83,const42aed37914d34a9d5a1d060d5d5c8cbdd3aed8b3297f56693a92db73).
% const480cd413eded17d9bee9dd85efc692eadd435af86414930ab030cc7e --> IMSSROKUHAOUJS-MJCUULBUBS
structure_inchikey(molecule83,const480cd413eded17d9bee9dd85efc692eadd435af86414930ab030cc7e).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule83,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule83,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule83,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule83,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule83,2.24).
log_er_rba(molecule83,0.35).
mean_er_rba_chemclass(molecule83,1.24).
f1_ring(molecule83,1).
f2_aromaticring(molecule83,1).
f3_phenolicring(molecule83,0).
f4_heteroatom(molecule83,0).
f5_phenol3nphenyl(molecule83,0).
f6_otherkeyfeatures(molecule83,1).
logp(molecule83,4.68).
number_of_atoms(molecule84,20).
number_of_bonds(molecule84,22).
number_of_atom_lists(molecule84,0).
has_binding_with(atom_84_1,atom_84_2).
first_bound_atom(bond1880,atom_84_1).
second_bound_atom(bond1880,atom_84_2).
single_bond(bond1880).
non_stereo_bond(bond1880).
either_ring_or_chain_topology(bond1880).
unmarked(bond1880).
has_binding_with(atom_84_1,atom_84_6).
first_bound_atom(bond1881,atom_84_1).
second_bound_atom(bond1881,atom_84_6).
double_bond(bond1881).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1881).
either_ring_or_chain_topology(bond1881).
unmarked(bond1881).
has_binding_with(atom_84_1,atom_84_10).
first_bound_atom(bond1882,atom_84_1).
second_bound_atom(bond1882,atom_84_10).
single_bond(bond1882).
non_stereo_bond(bond1882).
either_ring_or_chain_topology(bond1882).
unmarked(bond1882).
has_binding_with(atom_84_2,atom_84_3).
first_bound_atom(bond1883,atom_84_2).
second_bound_atom(bond1883,atom_84_3).
single_bond(bond1883).
non_stereo_bond(bond1883).
either_ring_or_chain_topology(bond1883).
unmarked(bond1883).
has_binding_with(atom_84_2,atom_84_20).
first_bound_atom(bond1884,atom_84_2).
second_bound_atom(bond1884,atom_84_20).
double_bond(bond1884).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1884).
either_ring_or_chain_topology(bond1884).
unmarked(bond1884).
has_binding_with(atom_84_3,atom_84_4).
first_bound_atom(bond1885,atom_84_3).
second_bound_atom(bond1885,atom_84_4).
double_bond(bond1885).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1885).
either_ring_or_chain_topology(bond1885).
unmarked(bond1885).
has_binding_with(atom_84_4,atom_84_5).
first_bound_atom(bond1886,atom_84_4).
second_bound_atom(bond1886,atom_84_5).
single_bond(bond1886).
non_stereo_bond(bond1886).
either_ring_or_chain_topology(bond1886).
unmarked(bond1886).
has_binding_with(atom_84_4,atom_84_13).
first_bound_atom(bond1887,atom_84_4).
second_bound_atom(bond1887,atom_84_13).
single_bond(bond1887).
non_stereo_bond(bond1887).
either_ring_or_chain_topology(bond1887).
unmarked(bond1887).
has_binding_with(atom_84_5,atom_84_6).
first_bound_atom(bond1888,atom_84_5).
second_bound_atom(bond1888,atom_84_6).
single_bond(bond1888).
non_stereo_bond(bond1888).
either_ring_or_chain_topology(bond1888).
unmarked(bond1888).
has_binding_with(atom_84_6,atom_84_7).
first_bound_atom(bond1889,atom_84_6).
second_bound_atom(bond1889,atom_84_7).
single_bond(bond1889).
non_stereo_bond(bond1889).
either_ring_or_chain_topology(bond1889).
unmarked(bond1889).
has_binding_with(atom_84_7,atom_84_8).
first_bound_atom(bond1890,atom_84_7).
second_bound_atom(bond1890,atom_84_8).
double_bond(bond1890).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1890).
either_ring_or_chain_topology(bond1890).
unmarked(bond1890).
has_binding_with(atom_84_8,atom_84_9).
first_bound_atom(bond1891,atom_84_8).
second_bound_atom(bond1891,atom_84_9).
single_bond(bond1891).
non_stereo_bond(bond1891).
either_ring_or_chain_topology(bond1891).
unmarked(bond1891).
has_binding_with(atom_84_8,atom_84_12).
first_bound_atom(bond1892,atom_84_8).
second_bound_atom(bond1892,atom_84_12).
single_bond(bond1892).
non_stereo_bond(bond1892).
either_ring_or_chain_topology(bond1892).
unmarked(bond1892).
has_binding_with(atom_84_9,atom_84_10).
first_bound_atom(bond1893,atom_84_9).
second_bound_atom(bond1893,atom_84_10).
double_bond(bond1893).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1893).
either_ring_or_chain_topology(bond1893).
unmarked(bond1893).
has_binding_with(atom_84_10,atom_84_11).
first_bound_atom(bond1894,atom_84_10).
second_bound_atom(bond1894,atom_84_11).
single_bond(bond1894).
non_stereo_bond(bond1894).
either_ring_or_chain_topology(bond1894).
unmarked(bond1894).
has_binding_with(atom_84_13,atom_84_14).
first_bound_atom(bond1895,atom_84_13).
second_bound_atom(bond1895,atom_84_14).
single_bond(bond1895).
non_stereo_bond(bond1895).
either_ring_or_chain_topology(bond1895).
unmarked(bond1895).
has_binding_with(atom_84_13,atom_84_18).
first_bound_atom(bond1896,atom_84_13).
second_bound_atom(bond1896,atom_84_18).
double_bond(bond1896).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1896).
either_ring_or_chain_topology(bond1896).
unmarked(bond1896).
has_binding_with(atom_84_14,atom_84_15).
first_bound_atom(bond1897,atom_84_14).
second_bound_atom(bond1897,atom_84_15).
double_bond(bond1897).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1897).
either_ring_or_chain_topology(bond1897).
unmarked(bond1897).
has_binding_with(atom_84_15,atom_84_16).
first_bound_atom(bond1898,atom_84_15).
second_bound_atom(bond1898,atom_84_16).
single_bond(bond1898).
non_stereo_bond(bond1898).
either_ring_or_chain_topology(bond1898).
unmarked(bond1898).
has_binding_with(atom_84_16,atom_84_17).
first_bound_atom(bond1899,atom_84_16).
second_bound_atom(bond1899,atom_84_17).
double_bond(bond1899).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1899).
either_ring_or_chain_topology(bond1899).
unmarked(bond1899).
has_binding_with(atom_84_16,atom_84_19).
first_bound_atom(bond1900,atom_84_16).
second_bound_atom(bond1900,atom_84_19).
single_bond(bond1900).
non_stereo_bond(bond1900).
either_ring_or_chain_topology(bond1900).
unmarked(bond1900).
has_binding_with(atom_84_17,atom_84_18).
first_bound_atom(bond1901,atom_84_17).
second_bound_atom(bond1901,atom_84_18).
single_bond(bond1901).
non_stereo_bond(bond1901).
either_ring_or_chain_topology(bond1901).
unmarked(bond1901).
is_atom(atom_84_1).
atom_number(molecule84,atom_84_1,1).
atom_coordinate_x(atom_84_1,3.4507).
atom_coordinate_y(atom_84_1,-1.9896).
atom_coordinate_z(atom_84_1,0.0000).
atom_symbol(atom_84_1,c).
mass_difference(atom_84_1,0).
charge(atom_84_1,0).
atom_atom_mapping_number(atom_84_1,0).
is_atom(atom_84_2).
atom_number(molecule84,atom_84_2,2).
atom_coordinate_x(atom_84_2,4.6009).
atom_coordinate_y(atom_84_2,-1.3264).
atom_coordinate_z(atom_84_2,0.0000).
atom_symbol(atom_84_2,c).
mass_difference(atom_84_2,0).
charge(atom_84_2,0).
atom_atom_mapping_number(atom_84_2,0).
is_atom(atom_84_3).
atom_number(molecule84,atom_84_3,3).
atom_coordinate_x(atom_84_3,5.7615).
atom_coordinate_y(atom_84_3,-1.9896).
atom_coordinate_z(atom_84_3,0.0000).
atom_symbol(atom_84_3,c).
mass_difference(atom_84_3,0).
charge(atom_84_3,0).
atom_atom_mapping_number(atom_84_3,0).
is_atom(atom_84_4).
atom_number(molecule84,atom_84_4,4).
atom_coordinate_x(atom_84_4,5.7615).
atom_coordinate_y(atom_84_4,-3.3160).
atom_coordinate_z(atom_84_4,0.0000).
atom_symbol(atom_84_4,c).
mass_difference(atom_84_4,0).
charge(atom_84_4,0).
atom_atom_mapping_number(atom_84_4,0).
is_atom(atom_84_5).
atom_number(molecule84,atom_84_5,5).
atom_coordinate_x(atom_84_5,4.6009).
atom_coordinate_y(atom_84_5,-3.9895).
atom_coordinate_z(atom_84_5,0.0000).
atom_symbol(atom_84_5,o).
mass_difference(atom_84_5,0).
charge(atom_84_5,0).
atom_atom_mapping_number(atom_84_5,0).
is_atom(atom_84_6).
atom_number(molecule84,atom_84_6,6).
atom_coordinate_x(atom_84_6,3.4507).
atom_coordinate_y(atom_84_6,-3.3160).
atom_coordinate_z(atom_84_6,0.0000).
atom_symbol(atom_84_6,c).
mass_difference(atom_84_6,0).
charge(atom_84_6,0).
atom_atom_mapping_number(atom_84_6,0).
is_atom(atom_84_7).
atom_number(molecule84,atom_84_7,7).
atom_coordinate_x(atom_84_7,2.3004).
atom_coordinate_y(atom_84_7,-3.9895).
atom_coordinate_z(atom_84_7,0.0000).
atom_symbol(atom_84_7,c).
mass_difference(atom_84_7,0).
charge(atom_84_7,0).
atom_atom_mapping_number(atom_84_7,0).
is_atom(atom_84_8).
atom_number(molecule84,atom_84_8,8).
atom_coordinate_x(atom_84_8,1.1502).
atom_coordinate_y(atom_84_8,-3.3160).
atom_coordinate_z(atom_84_8,0.0000).
atom_symbol(atom_84_8,c).
mass_difference(atom_84_8,0).
charge(atom_84_8,0).
atom_atom_mapping_number(atom_84_8,0).
is_atom(atom_84_9).
atom_number(molecule84,atom_84_9,9).
atom_coordinate_x(atom_84_9,1.1502).
atom_coordinate_y(atom_84_9,-1.9896).
atom_coordinate_z(atom_84_9,0.0000).
atom_symbol(atom_84_9,c).
mass_difference(atom_84_9,0).
charge(atom_84_9,0).
atom_atom_mapping_number(atom_84_9,0).
is_atom(atom_84_10).
atom_number(molecule84,atom_84_10,10).
atom_coordinate_x(atom_84_10,2.3004).
atom_coordinate_y(atom_84_10,-1.3264).
atom_coordinate_z(atom_84_10,0.0000).
atom_symbol(atom_84_10,c).
mass_difference(atom_84_10,0).
charge(atom_84_10,0).
atom_atom_mapping_number(atom_84_10,0).
is_atom(atom_84_11).
atom_number(molecule84,atom_84_11,11).
atom_coordinate_x(atom_84_11,2.3004).
atom_coordinate_y(atom_84_11,0.0000).
atom_coordinate_z(atom_84_11,0.0000).
atom_symbol(atom_84_11,o).
mass_difference(atom_84_11,0).
charge(atom_84_11,0).
atom_atom_mapping_number(atom_84_11,0).
is_atom(atom_84_12).
atom_number(molecule84,atom_84_12,12).
atom_coordinate_x(atom_84_12,0.0000).
atom_coordinate_y(atom_84_12,-3.9895).
atom_coordinate_z(atom_84_12,0.0000).
atom_symbol(atom_84_12,o).
mass_difference(atom_84_12,0).
charge(atom_84_12,0).
atom_atom_mapping_number(atom_84_12,0).
is_atom(atom_84_13).
atom_number(molecule84,atom_84_13,13).
atom_coordinate_x(atom_84_13,6.9117).
atom_coordinate_y(atom_84_13,-3.9895).
atom_coordinate_z(atom_84_13,0.0000).
atom_symbol(atom_84_13,c).
mass_difference(atom_84_13,0).
charge(atom_84_13,0).
atom_atom_mapping_number(atom_84_13,0).
is_atom(atom_84_14).
atom_number(molecule84,atom_84_14,14).
atom_coordinate_x(atom_84_14,8.0619).
atom_coordinate_y(atom_84_14,-3.3160).
atom_coordinate_z(atom_84_14,0.0000).
atom_symbol(atom_84_14,c).
mass_difference(atom_84_14,0).
charge(atom_84_14,0).
atom_atom_mapping_number(atom_84_14,0).
is_atom(atom_84_15).
atom_number(molecule84,atom_84_15,15).
atom_coordinate_x(atom_84_15,9.2121).
atom_coordinate_y(atom_84_15,-3.9895).
atom_coordinate_z(atom_84_15,0.0000).
atom_symbol(atom_84_15,c).
mass_difference(atom_84_15,0).
charge(atom_84_15,0).
atom_atom_mapping_number(atom_84_15,0).
is_atom(atom_84_16).
atom_number(molecule84,atom_84_16,16).
atom_coordinate_x(atom_84_16,9.2121).
atom_coordinate_y(atom_84_16,-5.3159).
atom_coordinate_z(atom_84_16,0.0000).
atom_symbol(atom_84_16,c).
mass_difference(atom_84_16,0).
charge(atom_84_16,0).
atom_atom_mapping_number(atom_84_16,0).
is_atom(atom_84_17).
atom_number(molecule84,atom_84_17,17).
atom_coordinate_x(atom_84_17,8.0619).
atom_coordinate_y(atom_84_17,-5.9791).
atom_coordinate_z(atom_84_17,0.0000).
atom_symbol(atom_84_17,c).
mass_difference(atom_84_17,0).
charge(atom_84_17,0).
atom_atom_mapping_number(atom_84_17,0).
is_atom(atom_84_18).
atom_number(molecule84,atom_84_18,18).
atom_coordinate_x(atom_84_18,6.9117).
atom_coordinate_y(atom_84_18,-5.3159).
atom_coordinate_z(atom_84_18,0.0000).
atom_symbol(atom_84_18,c).
mass_difference(atom_84_18,0).
charge(atom_84_18,0).
atom_atom_mapping_number(atom_84_18,0).
is_atom(atom_84_19).
atom_number(molecule84,atom_84_19,19).
atom_coordinate_x(atom_84_19,10.3624).
atom_coordinate_y(atom_84_19,-5.9791).
atom_coordinate_z(atom_84_19,0.0000).
atom_symbol(atom_84_19,o).
mass_difference(atom_84_19,0).
charge(atom_84_19,0).
atom_atom_mapping_number(atom_84_19,0).
is_atom(atom_84_20).
atom_number(molecule84,atom_84_20,20).
atom_coordinate_x(atom_84_20,4.6009).
atom_coordinate_y(atom_84_20,0.0000).
atom_coordinate_z(atom_84_20,0.0000).
atom_symbol(atom_84_20,o).
mass_difference(atom_84_20,0).
charge(atom_84_20,0).
atom_atom_mapping_number(atom_84_20,0).
dsstox_rid(molecule84,22391).
dsstox_cid(molecule84,2391).
dsstox_generic_sid(molecule84,22391).
% const726599dea16bbb86bba8dc6e39503a53ca023cbb9d588ca55f37696d --> 84_NCTRER_v4b
dsstox_fileid(molecule84,const726599dea16bbb86bba8dc6e39503a53ca023cbb9d588ca55f37696d).
structure_formula(molecule84,c15h10o5).
structure_molecularweight(molecule84,270.2369).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule84,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule84,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule84,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule84,apigenin).
% conste19fbe1e1c33e5054e170f29bd1ec791e67e3ed9710e6b770fd2fcdb --> 520-36-5
testsubstance_casrn(molecule84,conste19fbe1e1c33e5054e170f29bd1ec791e67e3ed9710e6b770fd2fcdb).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule84,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const1c668634b37e65fbde26614d75b301c6fa6a6d1a7646ccd3b23d07f0 --> 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
structure_chemicalname_iupac(molecule84,const1c668634b37e65fbde26614d75b301c6fa6a6d1a7646ccd3b23d07f0).
% conste0306b3af7a1fcc01c5563e184b0e7e41f16669be12933194001b075 --> C12C(C=C(OC=1C=C(C=C2O)O)C3C=CC(=CC=3)O)=O
structure_smiles(molecule84,conste0306b3af7a1fcc01c5563e184b0e7e41f16669be12933194001b075).
% conste0306b3af7a1fcc01c5563e184b0e7e41f16669be12933194001b075 --> C12C(C=C(OC=1C=C(C=C2O)O)C3C=CC(=CC=3)O)=O
structure_parent_smiles(molecule84,conste0306b3af7a1fcc01c5563e184b0e7e41f16669be12933194001b075).
% const52d58236907762b27a7492f62b07cbd90b629e27f488e03b8cd11ac0 --> InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
structure_inchi(molecule84,const52d58236907762b27a7492f62b07cbd90b629e27f488e03b8cd11ac0).
% constd0646954154d94dcecf9f9c0ceb2827230ab109a740f9f7533fc0e58 --> KZNIFHPLKGYRTM-UHFFFAOYAX
structure_inchikey(molecule84,constd0646954154d94dcecf9f9c0ceb2827230ab109a740f9f7533fc0e58).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule84,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule84,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule84,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule84,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule84,0.028).
log_er_rba(molecule84,-1.55).
mean_er_rba_chemclass(molecule84,0.019).
f1_ring(molecule84,1).
f2_aromaticring(molecule84,1).
f3_phenolicring(molecule84,1).
f4_heteroatom(molecule84,0).
f5_phenol3nphenyl(molecule84,1).
f6_otherkeyfeatures(molecule84,0).
logp(molecule84,2.84).
number_of_atoms(molecule85,20).
number_of_bonds(molecule85,22).
number_of_atom_lists(molecule85,0).
has_binding_with(atom_85_1,atom_85_2).
first_bound_atom(bond1902,atom_85_1).
second_bound_atom(bond1902,atom_85_2).
single_bond(bond1902).
non_stereo_bond(bond1902).
either_ring_or_chain_topology(bond1902).
unmarked(bond1902).
has_binding_with(atom_85_1,atom_85_3).
first_bound_atom(bond1903,atom_85_1).
second_bound_atom(bond1903,atom_85_3).
double_bond(bond1903).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1903).
either_ring_or_chain_topology(bond1903).
unmarked(bond1903).
has_binding_with(atom_85_1,atom_85_5).
first_bound_atom(bond1904,atom_85_1).
second_bound_atom(bond1904,atom_85_5).
single_bond(bond1904).
non_stereo_bond(bond1904).
either_ring_or_chain_topology(bond1904).
unmarked(bond1904).
has_binding_with(atom_85_2,atom_85_6).
first_bound_atom(bond1905,atom_85_2).
second_bound_atom(bond1905,atom_85_6).
single_bond(bond1905).
non_stereo_bond(bond1905).
either_ring_or_chain_topology(bond1905).
unmarked(bond1905).
has_binding_with(atom_85_2,atom_85_12).
first_bound_atom(bond1906,atom_85_2).
second_bound_atom(bond1906,atom_85_12).
double_bond(bond1906).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1906).
either_ring_or_chain_topology(bond1906).
unmarked(bond1906).
has_binding_with(atom_85_3,atom_85_4).
first_bound_atom(bond1907,atom_85_3).
second_bound_atom(bond1907,atom_85_4).
single_bond(bond1907).
non_stereo_bond(bond1907).
either_ring_or_chain_topology(bond1907).
unmarked(bond1907).
has_binding_with(atom_85_3,atom_85_8).
first_bound_atom(bond1908,atom_85_3).
second_bound_atom(bond1908,atom_85_8).
single_bond(bond1908).
non_stereo_bond(bond1908).
either_ring_or_chain_topology(bond1908).
unmarked(bond1908).
has_binding_with(atom_85_4,atom_85_7).
first_bound_atom(bond1909,atom_85_4).
second_bound_atom(bond1909,atom_85_7).
single_bond(bond1909).
non_stereo_bond(bond1909).
either_ring_or_chain_topology(bond1909).
unmarked(bond1909).
has_binding_with(atom_85_5,atom_85_9).
first_bound_atom(bond1910,atom_85_5).
second_bound_atom(bond1910,atom_85_9).
double_bond(bond1910).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1910).
either_ring_or_chain_topology(bond1910).
unmarked(bond1910).
has_binding_with(atom_85_5,atom_85_15).
first_bound_atom(bond1911,atom_85_5).
second_bound_atom(bond1911,atom_85_15).
single_bond(bond1911).
non_stereo_bond(bond1911).
either_ring_or_chain_topology(bond1911).
unmarked(bond1911).
has_binding_with(atom_85_6,atom_85_7).
first_bound_atom(bond1912,atom_85_6).
second_bound_atom(bond1912,atom_85_7).
single_bond(bond1912).
non_stereo_bond(bond1912).
either_ring_or_chain_topology(bond1912).
unmarked(bond1912).
has_binding_with(atom_85_7,atom_85_11).
first_bound_atom(bond1913,atom_85_7).
second_bound_atom(bond1913,atom_85_11).
single_bond(bond1913).
single_bond_down_stereochemistry(bond1913).
either_ring_or_chain_topology(bond1913).
unmarked(bond1913).
has_binding_with(atom_85_8,atom_85_10).
first_bound_atom(bond1914,atom_85_8).
second_bound_atom(bond1914,atom_85_10).
double_bond(bond1914).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1914).
either_ring_or_chain_topology(bond1914).
unmarked(bond1914).
has_binding_with(atom_85_9,atom_85_10).
first_bound_atom(bond1915,atom_85_9).
second_bound_atom(bond1915,atom_85_10).
single_bond(bond1915).
non_stereo_bond(bond1915).
either_ring_or_chain_topology(bond1915).
unmarked(bond1915).
has_binding_with(atom_85_10,atom_85_19).
first_bound_atom(bond1916,atom_85_10).
second_bound_atom(bond1916,atom_85_19).
single_bond(bond1916).
non_stereo_bond(bond1916).
either_ring_or_chain_topology(bond1916).
unmarked(bond1916).
has_binding_with(atom_85_11,atom_85_13).
first_bound_atom(bond1917,atom_85_11).
second_bound_atom(bond1917,atom_85_13).
double_bond(bond1917).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1917).
either_ring_or_chain_topology(bond1917).
unmarked(bond1917).
has_binding_with(atom_85_11,atom_85_14).
first_bound_atom(bond1918,atom_85_11).
second_bound_atom(bond1918,atom_85_14).
single_bond(bond1918).
non_stereo_bond(bond1918).
either_ring_or_chain_topology(bond1918).
unmarked(bond1918).
has_binding_with(atom_85_13,atom_85_18).
first_bound_atom(bond1919,atom_85_13).
second_bound_atom(bond1919,atom_85_18).
single_bond(bond1919).
non_stereo_bond(bond1919).
either_ring_or_chain_topology(bond1919).
unmarked(bond1919).
has_binding_with(atom_85_14,atom_85_17).
first_bound_atom(bond1920,atom_85_14).
second_bound_atom(bond1920,atom_85_17).
double_bond(bond1920).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1920).
either_ring_or_chain_topology(bond1920).
unmarked(bond1920).
has_binding_with(atom_85_16,atom_85_17).
first_bound_atom(bond1921,atom_85_16).
second_bound_atom(bond1921,atom_85_17).
single_bond(bond1921).
non_stereo_bond(bond1921).
either_ring_or_chain_topology(bond1921).
unmarked(bond1921).
has_binding_with(atom_85_16,atom_85_20).
first_bound_atom(bond1922,atom_85_16).
second_bound_atom(bond1922,atom_85_20).
single_bond(bond1922).
non_stereo_bond(bond1922).
either_ring_or_chain_topology(bond1922).
unmarked(bond1922).
has_binding_with(atom_85_16,atom_85_18).
first_bound_atom(bond1923,atom_85_16).
second_bound_atom(bond1923,atom_85_18).
double_bond(bond1923).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1923).
either_ring_or_chain_topology(bond1923).
unmarked(bond1923).
is_atom(atom_85_1).
atom_number(molecule85,atom_85_1,1).
atom_coordinate_x(atom_85_1,3.4518).
atom_coordinate_y(atom_85_1,-4.0116).
atom_coordinate_z(atom_85_1,0.0000).
atom_symbol(atom_85_1,c).
mass_difference(atom_85_1,0).
charge(atom_85_1,0).
atom_atom_mapping_number(atom_85_1,0).
is_atom(atom_85_2).
atom_number(molecule85,atom_85_2,2).
atom_coordinate_x(atom_85_2,4.6232).
atom_coordinate_y(atom_85_2,-4.6543).
atom_coordinate_z(atom_85_2,0.0000).
atom_symbol(atom_85_2,c).
mass_difference(atom_85_2,0).
charge(atom_85_2,0).
atom_atom_mapping_number(atom_85_2,0).
is_atom(atom_85_3).
atom_number(molecule85,atom_85_3,3).
atom_coordinate_x(atom_85_3,3.4518).
atom_coordinate_y(atom_85_3,-2.6848).
atom_coordinate_z(atom_85_3,0.0000).
atom_symbol(atom_85_3,c).
mass_difference(atom_85_3,0).
charge(atom_85_3,0).
atom_atom_mapping_number(atom_85_3,0).
is_atom(atom_85_4).
atom_number(molecule85,atom_85_4,4).
atom_coordinate_x(atom_85_4,4.6232).
atom_coordinate_y(atom_85_4,-2.0006).
atom_coordinate_z(atom_85_4,0.0000).
atom_symbol(atom_85_4,o).
mass_difference(atom_85_4,0).
charge(atom_85_4,0).
atom_atom_mapping_number(atom_85_4,0).
is_atom(atom_85_5).
atom_number(molecule85,atom_85_5,5).
atom_coordinate_x(atom_85_5,2.3220).
atom_coordinate_y(atom_85_5,-4.6543).
atom_coordinate_z(atom_85_5,0.0000).
atom_symbol(atom_85_5,c).
mass_difference(atom_85_5,0).
charge(atom_85_5,0).
atom_atom_mapping_number(atom_85_5,0).
is_atom(atom_85_6).
atom_number(molecule85,atom_85_6,6).
atom_coordinate_x(atom_85_6,5.7634).
atom_coordinate_y(atom_85_6,-4.0116).
atom_coordinate_z(atom_85_6,0.0000).
atom_symbol(atom_85_6,c).
mass_difference(atom_85_6,0).
charge(atom_85_6,0).
atom_atom_mapping_number(atom_85_6,0).
is_atom(atom_85_7).
atom_number(molecule85,atom_85_7,7).
atom_coordinate_x(atom_85_7,5.7634).
atom_coordinate_y(atom_85_7,-2.6848).
atom_coordinate_z(atom_85_7,0.0000).
atom_symbol(atom_85_7,c).
mass_difference(atom_85_7,0).
charge(atom_85_7,0).
atom_atom_mapping_number(atom_85_7,0).
is_atom(atom_85_8).
atom_number(molecule85,atom_85_8,8).
atom_coordinate_x(atom_85_8,2.3220).
atom_coordinate_y(atom_85_8,-2.0006).
atom_coordinate_z(atom_85_8,0.0000).
atom_symbol(atom_85_8,c).
mass_difference(atom_85_8,0).
charge(atom_85_8,0).
atom_atom_mapping_number(atom_85_8,0).
is_atom(atom_85_9).
atom_number(molecule85,atom_85_9,9).
atom_coordinate_x(atom_85_9,1.1817).
atom_coordinate_y(atom_85_9,-4.0116).
atom_coordinate_z(atom_85_9,0.0000).
atom_symbol(atom_85_9,c).
mass_difference(atom_85_9,0).
charge(atom_85_9,0).
atom_atom_mapping_number(atom_85_9,0).
is_atom(atom_85_10).
atom_number(molecule85,atom_85_10,10).
atom_coordinate_x(atom_85_10,1.1817).
atom_coordinate_y(atom_85_10,-2.6848).
atom_coordinate_z(atom_85_10,0.0000).
atom_symbol(atom_85_10,c).
mass_difference(atom_85_10,0).
charge(atom_85_10,0).
atom_atom_mapping_number(atom_85_10,0).
is_atom(atom_85_11).
atom_number(molecule85,atom_85_11,11).
atom_coordinate_x(atom_85_11,6.9140).
atom_coordinate_y(atom_85_11,-2.0006).
atom_coordinate_z(atom_85_11,0.0000).
atom_symbol(atom_85_11,c).
mass_difference(atom_85_11,0).
charge(atom_85_11,0).
atom_atom_mapping_number(atom_85_11,0).
is_atom(atom_85_12).
atom_number(molecule85,atom_85_12,12).
atom_coordinate_x(atom_85_12,4.6232).
atom_coordinate_y(atom_85_12,-5.9811).
atom_coordinate_z(atom_85_12,0.0000).
atom_symbol(atom_85_12,o).
mass_difference(atom_85_12,0).
charge(atom_85_12,0).
atom_atom_mapping_number(atom_85_12,0).
is_atom(atom_85_13).
atom_number(molecule85,atom_85_13,13).
atom_coordinate_x(atom_85_13,6.9140).
atom_coordinate_y(atom_85_13,-0.6738).
atom_coordinate_z(atom_85_13,0.0000).
atom_symbol(atom_85_13,c).
mass_difference(atom_85_13,0).
charge(atom_85_13,0).
atom_atom_mapping_number(atom_85_13,0).
is_atom(atom_85_14).
atom_number(molecule85,atom_85_14,14).
atom_coordinate_x(atom_85_14,8.0646).
atom_coordinate_y(atom_85_14,-2.6848).
atom_coordinate_z(atom_85_14,0.0000).
atom_symbol(atom_85_14,c).
mass_difference(atom_85_14,0).
charge(atom_85_14,0).
atom_atom_mapping_number(atom_85_14,0).
is_atom(atom_85_15).
atom_number(molecule85,atom_85_15,15).
atom_coordinate_x(atom_85_15,2.3220).
atom_coordinate_y(atom_85_15,-5.9811).
atom_coordinate_z(atom_85_15,0.0000).
atom_symbol(atom_85_15,o).
mass_difference(atom_85_15,0).
charge(atom_85_15,0).
atom_atom_mapping_number(atom_85_15,0).
is_atom(atom_85_16).
atom_number(molecule85,atom_85_16,16).
atom_coordinate_x(atom_85_16,9.2153).
atom_coordinate_y(atom_85_16,-0.6738).
atom_coordinate_z(atom_85_16,0.0000).
atom_symbol(atom_85_16,c).
mass_difference(atom_85_16,0).
charge(atom_85_16,0).
atom_atom_mapping_number(atom_85_16,0).
is_atom(atom_85_17).
atom_number(molecule85,atom_85_17,17).
atom_coordinate_x(atom_85_17,9.2153).
atom_coordinate_y(atom_85_17,-2.0006).
atom_coordinate_z(atom_85_17,0.0000).
atom_symbol(atom_85_17,c).
mass_difference(atom_85_17,0).
charge(atom_85_17,0).
atom_atom_mapping_number(atom_85_17,0).
is_atom(atom_85_18).
atom_number(molecule85,atom_85_18,18).
atom_coordinate_x(atom_85_18,8.0646).
atom_coordinate_y(atom_85_18,-0.0104).
atom_coordinate_z(atom_85_18,0.0000).
atom_symbol(atom_85_18,c).
mass_difference(atom_85_18,0).
charge(atom_85_18,0).
atom_atom_mapping_number(atom_85_18,0).
is_atom(atom_85_19).
atom_number(molecule85,atom_85_19,19).
atom_coordinate_x(atom_85_19,0.0000).
atom_coordinate_y(atom_85_19,-1.9799).
atom_coordinate_z(atom_85_19,0.0000).
atom_symbol(atom_85_19,o).
mass_difference(atom_85_19,0).
charge(atom_85_19,0).
atom_atom_mapping_number(atom_85_19,0).
is_atom(atom_85_20).
atom_number(molecule85,atom_85_20,20).
atom_coordinate_x(atom_85_20,10.3659).
atom_coordinate_y(atom_85_20,0.0000).
atom_coordinate_z(atom_85_20,0.0000).
atom_symbol(atom_85_20,o).
mass_difference(atom_85_20,0).
charge(atom_85_20,0).
atom_atom_mapping_number(atom_85_20,0).
dsstox_rid(molecule85,22392).
dsstox_cid(molecule85,2392).
dsstox_generic_sid(molecule85,22392).
% const35c29dc58f372683cf201dc79b3da1c549e8a6427be43e7bcfcfa65e --> 85_NCTRER_v4b
dsstox_fileid(molecule85,const35c29dc58f372683cf201dc79b3da1c549e8a6427be43e7bcfcfa65e).
structure_formula(molecule85,c15h12o5).
structure_molecularweight(molecule85,272.2568).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule85,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule85,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule85,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule85,naringenin).
% const012a6a38f9193b89fb7ab829d00e209002de57be97c0f38b3e00b4b7 --> 480-41-1
testsubstance_casrn(molecule85,const012a6a38f9193b89fb7ab829d00e209002de57be97c0f38b3e00b4b7).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule85,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule85,stereochem).
% const3bfdebb3f70940109279de18320c825d131c29f09c2b068025c446cb --> (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
structure_chemicalname_iupac(molecule85,const3bfdebb3f70940109279de18320c825d131c29f09c2b068025c446cb).
% const60dbaf5411e4b9d39e771ddeb1cfc67417b3cb49dfe76d3575dcf515 --> O=C1C(C(O)=CC(O)=C2)=C2O[C@H]([C@@]3=CC=C(O)C=C3)C1
structure_smiles(molecule85,const60dbaf5411e4b9d39e771ddeb1cfc67417b3cb49dfe76d3575dcf515).
% const60dbaf5411e4b9d39e771ddeb1cfc67417b3cb49dfe76d3575dcf515 --> O=C1C(C(O)=CC(O)=C2)=C2O[C@H]([C@@]3=CC=C(O)C=C3)C1
structure_parent_smiles(molecule85,const60dbaf5411e4b9d39e771ddeb1cfc67417b3cb49dfe76d3575dcf515).
% const513cb2c0fc2703439607c0219af0df7427900d29ff25e18452db3d78 --> InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
structure_inchi(molecule85,const513cb2c0fc2703439607c0219af0df7427900d29ff25e18452db3d78).
% const9a638c5074584d04055aac29bc127cba5cb188fa7ee9082fdb38e785 --> FTVWIRXFELQLPI-ZDUSSCGKBP
structure_inchikey(molecule85,const9a638c5074584d04055aac29bc127cba5cb188fa7ee9082fdb38e785).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule85,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule85,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule85,rat).
% const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c --> Phytoestrogens Flavanones
chemclass_erb(molecule85,const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c).
er_rba(molecule85,0.0074).
log_er_rba(molecule85,-2.13).
mean_er_rba_chemclass(molecule85,0.019).
f1_ring(molecule85,1).
f2_aromaticring(molecule85,1).
f3_phenolicring(molecule85,1).
f4_heteroatom(molecule85,0).
f5_phenol3nphenyl(molecule85,1).
f6_otherkeyfeatures(molecule85,0).
logp(molecule85,2.61).
% constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b --> structure modified v4b
note_nctrer(molecule85,constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b).
number_of_atoms(molecule86,20).
number_of_bonds(molecule86,21).
number_of_atom_lists(molecule86,0).
has_binding_with(atom_86_1,atom_86_2).
first_bound_atom(bond1924,atom_86_1).
second_bound_atom(bond1924,atom_86_2).
double_bond(bond1924).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1924).
either_ring_or_chain_topology(bond1924).
unmarked(bond1924).
has_binding_with(atom_86_1,atom_86_6).
first_bound_atom(bond1925,atom_86_1).
second_bound_atom(bond1925,atom_86_6).
single_bond(bond1925).
non_stereo_bond(bond1925).
either_ring_or_chain_topology(bond1925).
unmarked(bond1925).
has_binding_with(atom_86_1,atom_86_10).
first_bound_atom(bond1926,atom_86_1).
second_bound_atom(bond1926,atom_86_10).
single_bond(bond1926).
non_stereo_bond(bond1926).
either_ring_or_chain_topology(bond1926).
unmarked(bond1926).
has_binding_with(atom_86_2,atom_86_3).
first_bound_atom(bond1927,atom_86_2).
second_bound_atom(bond1927,atom_86_3).
single_bond(bond1927).
non_stereo_bond(bond1927).
either_ring_or_chain_topology(bond1927).
unmarked(bond1927).
has_binding_with(atom_86_2,atom_86_9).
first_bound_atom(bond1928,atom_86_2).
second_bound_atom(bond1928,atom_86_9).
single_bond(bond1928).
non_stereo_bond(bond1928).
either_ring_or_chain_topology(bond1928).
unmarked(bond1928).
has_binding_with(atom_86_3,atom_86_4).
first_bound_atom(bond1929,atom_86_3).
second_bound_atom(bond1929,atom_86_4).
double_bond(bond1929).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1929).
either_ring_or_chain_topology(bond1929).
unmarked(bond1929).
has_binding_with(atom_86_4,atom_86_5).
first_bound_atom(bond1930,atom_86_4).
second_bound_atom(bond1930,atom_86_5).
single_bond(bond1930).
non_stereo_bond(bond1930).
either_ring_or_chain_topology(bond1930).
unmarked(bond1930).
has_binding_with(atom_86_4,atom_86_8).
first_bound_atom(bond1931,atom_86_4).
second_bound_atom(bond1931,atom_86_8).
single_bond(bond1931).
non_stereo_bond(bond1931).
either_ring_or_chain_topology(bond1931).
unmarked(bond1931).
has_binding_with(atom_86_5,atom_86_6).
first_bound_atom(bond1932,atom_86_5).
second_bound_atom(bond1932,atom_86_6).
double_bond(bond1932).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1932).
either_ring_or_chain_topology(bond1932).
unmarked(bond1932).
has_binding_with(atom_86_6,atom_86_7).
first_bound_atom(bond1933,atom_86_6).
second_bound_atom(bond1933,atom_86_7).
single_bond(bond1933).
non_stereo_bond(bond1933).
either_ring_or_chain_topology(bond1933).
unmarked(bond1933).
has_binding_with(atom_86_10,atom_86_11).
first_bound_atom(bond1934,atom_86_10).
second_bound_atom(bond1934,atom_86_11).
double_bond(bond1934).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1934).
either_ring_or_chain_topology(bond1934).
unmarked(bond1934).
has_binding_with(atom_86_10,atom_86_12).
first_bound_atom(bond1935,atom_86_10).
second_bound_atom(bond1935,atom_86_12).
single_bond(bond1935).
non_stereo_bond(bond1935).
either_ring_or_chain_topology(bond1935).
unmarked(bond1935).
has_binding_with(atom_86_12,atom_86_13).
first_bound_atom(bond1936,atom_86_12).
second_bound_atom(bond1936,atom_86_13).
single_bond(bond1936).
non_stereo_bond(bond1936).
either_ring_or_chain_topology(bond1936).
unmarked(bond1936).
has_binding_with(atom_86_13,atom_86_14).
first_bound_atom(bond1937,atom_86_13).
second_bound_atom(bond1937,atom_86_14).
single_bond(bond1937).
non_stereo_bond(bond1937).
either_ring_or_chain_topology(bond1937).
unmarked(bond1937).
has_binding_with(atom_86_14,atom_86_15).
first_bound_atom(bond1938,atom_86_14).
second_bound_atom(bond1938,atom_86_15).
double_bond(bond1938).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1938).
either_ring_or_chain_topology(bond1938).
unmarked(bond1938).
has_binding_with(atom_86_14,atom_86_19).
first_bound_atom(bond1939,atom_86_14).
second_bound_atom(bond1939,atom_86_19).
single_bond(bond1939).
non_stereo_bond(bond1939).
either_ring_or_chain_topology(bond1939).
unmarked(bond1939).
has_binding_with(atom_86_15,atom_86_16).
first_bound_atom(bond1940,atom_86_15).
second_bound_atom(bond1940,atom_86_16).
single_bond(bond1940).
non_stereo_bond(bond1940).
either_ring_or_chain_topology(bond1940).
unmarked(bond1940).
has_binding_with(atom_86_16,atom_86_17).
first_bound_atom(bond1941,atom_86_16).
second_bound_atom(bond1941,atom_86_17).
double_bond(bond1941).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1941).
either_ring_or_chain_topology(bond1941).
unmarked(bond1941).
has_binding_with(atom_86_17,atom_86_18).
first_bound_atom(bond1942,atom_86_17).
second_bound_atom(bond1942,atom_86_18).
single_bond(bond1942).
non_stereo_bond(bond1942).
either_ring_or_chain_topology(bond1942).
unmarked(bond1942).
has_binding_with(atom_86_17,atom_86_20).
first_bound_atom(bond1943,atom_86_17).
second_bound_atom(bond1943,atom_86_20).
single_bond(bond1943).
non_stereo_bond(bond1943).
either_ring_or_chain_topology(bond1943).
unmarked(bond1943).
has_binding_with(atom_86_18,atom_86_19).
first_bound_atom(bond1944,atom_86_18).
second_bound_atom(bond1944,atom_86_19).
double_bond(bond1944).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1944).
either_ring_or_chain_topology(bond1944).
unmarked(bond1944).
is_atom(atom_86_1).
atom_number(molecule86,atom_86_1,1).
atom_coordinate_x(atom_86_1,8.0655).
atom_coordinate_y(atom_86_1,-1.9933).
atom_coordinate_z(atom_86_1,0.0000).
atom_symbol(atom_86_1,c).
mass_difference(atom_86_1,0).
charge(atom_86_1,0).
atom_atom_mapping_number(atom_86_1,0).
is_atom(atom_86_2).
atom_number(molecule86,atom_86_2,2).
atom_coordinate_x(atom_86_2,9.2177).
atom_coordinate_y(atom_86_2,-1.3250).
atom_coordinate_z(atom_86_2,0.0000).
atom_symbol(atom_86_2,c).
mass_difference(atom_86_2,0).
charge(atom_86_2,0).
atom_atom_mapping_number(atom_86_2,0).
is_atom(atom_86_3).
atom_number(molecule86,atom_86_3,3).
atom_coordinate_x(atom_86_3,10.3699).
atom_coordinate_y(atom_86_3,-1.9933).
atom_coordinate_z(atom_86_3,0.0000).
atom_symbol(atom_86_3,c).
mass_difference(atom_86_3,0).
charge(atom_86_3,0).
atom_atom_mapping_number(atom_86_3,0).
is_atom(atom_86_4).
atom_number(molecule86,atom_86_4,4).
atom_coordinate_x(atom_86_4,10.3699).
atom_coordinate_y(atom_86_4,-3.3184).
atom_coordinate_z(atom_86_4,0.0000).
atom_symbol(atom_86_4,c).
mass_difference(atom_86_4,0).
charge(atom_86_4,0).
atom_atom_mapping_number(atom_86_4,0).
is_atom(atom_86_5).
atom_number(molecule86,atom_86_5,5).
atom_coordinate_x(atom_86_5,9.2177).
atom_coordinate_y(atom_86_5,-3.9866).
atom_coordinate_z(atom_86_5,0.0000).
atom_symbol(atom_86_5,c).
mass_difference(atom_86_5,0).
charge(atom_86_5,0).
atom_atom_mapping_number(atom_86_5,0).
is_atom(atom_86_6).
atom_number(molecule86,atom_86_6,6).
atom_coordinate_x(atom_86_6,8.0655).
atom_coordinate_y(atom_86_6,-3.3184).
atom_coordinate_z(atom_86_6,0.0000).
atom_symbol(atom_86_6,c).
mass_difference(atom_86_6,0).
charge(atom_86_6,0).
atom_atom_mapping_number(atom_86_6,0).
is_atom(atom_86_7).
atom_number(molecule86,atom_86_7,7).
atom_coordinate_x(atom_86_7,6.9132).
atom_coordinate_y(atom_86_7,-3.9866).
atom_coordinate_z(atom_86_7,0.0000).
atom_symbol(atom_86_7,o).
mass_difference(atom_86_7,0).
charge(atom_86_7,0).
atom_atom_mapping_number(atom_86_7,0).
is_atom(atom_86_8).
atom_number(molecule86,atom_86_8,8).
atom_coordinate_x(atom_86_8,11.5221).
atom_coordinate_y(atom_86_8,-3.9866).
atom_coordinate_z(atom_86_8,0.0000).
atom_symbol(atom_86_8,o).
mass_difference(atom_86_8,0).
charge(atom_86_8,0).
atom_atom_mapping_number(atom_86_8,0).
is_atom(atom_86_9).
atom_number(molecule86,atom_86_9,9).
atom_coordinate_x(atom_86_9,9.2177).
atom_coordinate_y(atom_86_9,0.0000).
atom_coordinate_z(atom_86_9,0.0000).
atom_symbol(atom_86_9,o).
mass_difference(atom_86_9,0).
charge(atom_86_9,0).
atom_atom_mapping_number(atom_86_9,0).
is_atom(atom_86_10).
atom_number(molecule86,atom_86_10,10).
atom_coordinate_x(atom_86_10,6.9132).
atom_coordinate_y(atom_86_10,-1.3250).
atom_coordinate_z(atom_86_10,0.0000).
atom_symbol(atom_86_10,c).
mass_difference(atom_86_10,0).
charge(atom_86_10,0).
atom_atom_mapping_number(atom_86_10,0).
is_atom(atom_86_11).
atom_number(molecule86,atom_86_11,11).
atom_coordinate_x(atom_86_11,6.9132).
atom_coordinate_y(atom_86_11,0.0000).
atom_coordinate_z(atom_86_11,0.0000).
atom_symbol(atom_86_11,o).
mass_difference(atom_86_11,0).
charge(atom_86_11,0).
atom_atom_mapping_number(atom_86_11,0).
is_atom(atom_86_12).
atom_number(molecule86,atom_86_12,12).
atom_coordinate_x(atom_86_12,5.7610).
atom_coordinate_y(atom_86_12,-1.9933).
atom_coordinate_z(atom_86_12,0.0000).
atom_symbol(atom_86_12,c).
mass_difference(atom_86_12,0).
charge(atom_86_12,0).
atom_atom_mapping_number(atom_86_12,0).
is_atom(atom_86_13).
atom_number(molecule86,atom_86_13,13).
atom_coordinate_x(atom_86_13,4.6088).
atom_coordinate_y(atom_86_13,-1.3250).
atom_coordinate_z(atom_86_13,0.0000).
atom_symbol(atom_86_13,c).
mass_difference(atom_86_13,0).
charge(atom_86_13,0).
atom_atom_mapping_number(atom_86_13,0).
is_atom(atom_86_14).
atom_number(molecule86,atom_86_14,14).
atom_coordinate_x(atom_86_14,3.4566).
atom_coordinate_y(atom_86_14,-1.9933).
atom_coordinate_z(atom_86_14,0.0000).
atom_symbol(atom_86_14,c).
mass_difference(atom_86_14,0).
charge(atom_86_14,0).
atom_atom_mapping_number(atom_86_14,0).
is_atom(atom_86_15).
atom_number(molecule86,atom_86_15,15).
atom_coordinate_x(atom_86_15,3.4566).
atom_coordinate_y(atom_86_15,-3.3184).
atom_coordinate_z(atom_86_15,0.0000).
atom_symbol(atom_86_15,c).
mass_difference(atom_86_15,0).
charge(atom_86_15,0).
atom_atom_mapping_number(atom_86_15,0).
is_atom(atom_86_16).
atom_number(molecule86,atom_86_16,16).
atom_coordinate_x(atom_86_16,2.3044).
atom_coordinate_y(atom_86_16,-3.9866).
atom_coordinate_z(atom_86_16,0.0000).
atom_symbol(atom_86_16,c).
mass_difference(atom_86_16,0).
charge(atom_86_16,0).
atom_atom_mapping_number(atom_86_16,0).
is_atom(atom_86_17).
atom_number(molecule86,atom_86_17,17).
atom_coordinate_x(atom_86_17,1.1522).
atom_coordinate_y(atom_86_17,-3.3184).
atom_coordinate_z(atom_86_17,0.0000).
atom_symbol(atom_86_17,c).
mass_difference(atom_86_17,0).
charge(atom_86_17,0).
atom_atom_mapping_number(atom_86_17,0).
is_atom(atom_86_18).
atom_number(molecule86,atom_86_18,18).
atom_coordinate_x(atom_86_18,1.1522).
atom_coordinate_y(atom_86_18,-1.9933).
atom_coordinate_z(atom_86_18,0.0000).
atom_symbol(atom_86_18,c).
mass_difference(atom_86_18,0).
charge(atom_86_18,0).
atom_atom_mapping_number(atom_86_18,0).
is_atom(atom_86_19).
atom_number(molecule86,atom_86_19,19).
atom_coordinate_x(atom_86_19,2.3044).
atom_coordinate_y(atom_86_19,-1.3250).
atom_coordinate_z(atom_86_19,0.0000).
atom_symbol(atom_86_19,c).
mass_difference(atom_86_19,0).
charge(atom_86_19,0).
atom_atom_mapping_number(atom_86_19,0).
is_atom(atom_86_20).
atom_number(molecule86,atom_86_20,20).
atom_coordinate_x(atom_86_20,0.0000).
atom_coordinate_y(atom_86_20,-3.9866).
atom_coordinate_z(atom_86_20,0.0000).
atom_symbol(atom_86_20,o).
mass_difference(atom_86_20,0).
charge(atom_86_20,0).
atom_atom_mapping_number(atom_86_20,0).
dsstox_rid(molecule86,22393).
dsstox_cid(molecule86,2393).
dsstox_generic_sid(molecule86,22393).
% const8f881cf423755b160e643f6f2d1eb5029122e170bae3e0174e93831a --> 86_NCTRER_v4b
dsstox_fileid(molecule86,const8f881cf423755b160e643f6f2d1eb5029122e170bae3e0174e93831a).
structure_formula(molecule86,c15h14o5).
structure_molecularweight(molecule86,274.2726).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule86,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule86,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule86,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule86,phloretin).
% const373d5a6bbe7ac82ff94a28c9e169a4224f4d001eff46e8c9fe0ccae2 --> 60-82-2
testsubstance_casrn(molecule86,const373d5a6bbe7ac82ff94a28c9e169a4224f4d001eff46e8c9fe0ccae2).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule86,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constf78637e77531cdd3f7b53c35916057f40add3086902c8c84da69b879 --> 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
structure_chemicalname_iupac(molecule86,constf78637e77531cdd3f7b53c35916057f40add3086902c8c84da69b879).
% const86f126882860e8cac3e114d59705038607bb62225dea858d57e8fa92 --> C1(=C(C=C(C=C1O)O)O)C(=O)CCC2=CC=C(C=C2)O
structure_smiles(molecule86,const86f126882860e8cac3e114d59705038607bb62225dea858d57e8fa92).
% const86f126882860e8cac3e114d59705038607bb62225dea858d57e8fa92 --> C1(=C(C=C(C=C1O)O)O)C(=O)CCC2=CC=C(C=C2)O
structure_parent_smiles(molecule86,const86f126882860e8cac3e114d59705038607bb62225dea858d57e8fa92).
% constb1625a939bf92c62657b940ba78136916d15dd4d037a8b01ff1845f2 --> InChI=1/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
structure_inchi(molecule86,constb1625a939bf92c62657b940ba78136916d15dd4d037a8b01ff1845f2).
% constb2774162f137df174615e71489cb32f71d1e4cacabcf2158cb57f17f --> VGEREEWJJVICBM-UHFFFAOYAB
structure_inchikey(molecule86,constb2774162f137df174615e71489cb32f71d1e4cacabcf2158cb57f17f).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule86,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule86,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule86,rat).
% const7f5f3948897ec1a7f046f31fbd514b48a04a32a1a3d2ff43904b8b84 --> Phytoestrogens Chalconoids
chemclass_erb(molecule86,const7f5f3948897ec1a7f046f31fbd514b48a04a32a1a3d2ff43904b8b84).
er_rba(molecule86,0.069).
log_er_rba(molecule86,-1.16).
mean_er_rba_chemclass(molecule86,0.019).
f1_ring(molecule86,1).
f2_aromaticring(molecule86,1).
f3_phenolicring(molecule86,1).
f4_heteroatom(molecule86,0).
f5_phenol3nphenyl(molecule86,1).
f6_otherkeyfeatures(molecule86,0).
logp(molecule86,3.51).
number_of_atoms(molecule87,21).
number_of_bonds(molecule87,23).
number_of_atom_lists(molecule87,0).
has_binding_with(atom_87_1,atom_87_2).
first_bound_atom(bond1945,atom_87_1).
second_bound_atom(bond1945,atom_87_2).
single_bond(bond1945).
non_stereo_bond(bond1945).
either_ring_or_chain_topology(bond1945).
unmarked(bond1945).
has_binding_with(atom_87_1,atom_87_12).
first_bound_atom(bond1946,atom_87_1).
second_bound_atom(bond1946,atom_87_12).
single_bond(bond1946).
non_stereo_bond(bond1946).
either_ring_or_chain_topology(bond1946).
unmarked(bond1946).
has_binding_with(atom_87_1,atom_87_21).
first_bound_atom(bond1947,atom_87_1).
second_bound_atom(bond1947,atom_87_21).
double_bond(bond1947).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1947).
either_ring_or_chain_topology(bond1947).
unmarked(bond1947).
has_binding_with(atom_87_2,atom_87_3).
first_bound_atom(bond1948,atom_87_2).
second_bound_atom(bond1948,atom_87_3).
double_bond(bond1948).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1948).
either_ring_or_chain_topology(bond1948).
unmarked(bond1948).
has_binding_with(atom_87_2,atom_87_7).
first_bound_atom(bond1949,atom_87_2).
second_bound_atom(bond1949,atom_87_7).
single_bond(bond1949).
non_stereo_bond(bond1949).
either_ring_or_chain_topology(bond1949).
unmarked(bond1949).
has_binding_with(atom_87_3,atom_87_4).
first_bound_atom(bond1950,atom_87_3).
second_bound_atom(bond1950,atom_87_4).
single_bond(bond1950).
non_stereo_bond(bond1950).
either_ring_or_chain_topology(bond1950).
unmarked(bond1950).
has_binding_with(atom_87_3,atom_87_10).
first_bound_atom(bond1951,atom_87_3).
second_bound_atom(bond1951,atom_87_10).
single_bond(bond1951).
non_stereo_bond(bond1951).
either_ring_or_chain_topology(bond1951).
unmarked(bond1951).
has_binding_with(atom_87_4,atom_87_5).
first_bound_atom(bond1952,atom_87_4).
second_bound_atom(bond1952,atom_87_5).
double_bond(bond1952).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1952).
either_ring_or_chain_topology(bond1952).
unmarked(bond1952).
has_binding_with(atom_87_5,atom_87_6).
first_bound_atom(bond1953,atom_87_5).
second_bound_atom(bond1953,atom_87_6).
single_bond(bond1953).
non_stereo_bond(bond1953).
either_ring_or_chain_topology(bond1953).
unmarked(bond1953).
has_binding_with(atom_87_5,atom_87_9).
first_bound_atom(bond1954,atom_87_5).
second_bound_atom(bond1954,atom_87_9).
single_bond(bond1954).
non_stereo_bond(bond1954).
either_ring_or_chain_topology(bond1954).
unmarked(bond1954).
has_binding_with(atom_87_6,atom_87_7).
first_bound_atom(bond1955,atom_87_6).
second_bound_atom(bond1955,atom_87_7).
double_bond(bond1955).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1955).
either_ring_or_chain_topology(bond1955).
unmarked(bond1955).
has_binding_with(atom_87_7,atom_87_8).
first_bound_atom(bond1956,atom_87_7).
second_bound_atom(bond1956,atom_87_8).
single_bond(bond1956).
non_stereo_bond(bond1956).
either_ring_or_chain_topology(bond1956).
unmarked(bond1956).
has_binding_with(atom_87_10,atom_87_11).
first_bound_atom(bond1957,atom_87_10).
second_bound_atom(bond1957,atom_87_11).
single_bond(bond1957).
non_stereo_bond(bond1957).
either_ring_or_chain_topology(bond1957).
unmarked(bond1957).
has_binding_with(atom_87_11,atom_87_12).
first_bound_atom(bond1958,atom_87_11).
second_bound_atom(bond1958,atom_87_12).
double_bond(bond1958).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1958).
either_ring_or_chain_topology(bond1958).
unmarked(bond1958).
has_binding_with(atom_87_12,atom_87_13).
first_bound_atom(bond1959,atom_87_12).
second_bound_atom(bond1959,atom_87_13).
single_bond(bond1959).
non_stereo_bond(bond1959).
either_ring_or_chain_topology(bond1959).
unmarked(bond1959).
has_binding_with(atom_87_13,atom_87_14).
first_bound_atom(bond1960,atom_87_13).
second_bound_atom(bond1960,atom_87_14).
single_bond(bond1960).
non_stereo_bond(bond1960).
either_ring_or_chain_topology(bond1960).
unmarked(bond1960).
has_binding_with(atom_87_13,atom_87_18).
first_bound_atom(bond1961,atom_87_13).
second_bound_atom(bond1961,atom_87_18).
double_bond(bond1961).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1961).
either_ring_or_chain_topology(bond1961).
unmarked(bond1961).
has_binding_with(atom_87_14,atom_87_15).
first_bound_atom(bond1962,atom_87_14).
second_bound_atom(bond1962,atom_87_15).
double_bond(bond1962).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1962).
either_ring_or_chain_topology(bond1962).
unmarked(bond1962).
has_binding_with(atom_87_15,atom_87_16).
first_bound_atom(bond1963,atom_87_15).
second_bound_atom(bond1963,atom_87_16).
single_bond(bond1963).
non_stereo_bond(bond1963).
either_ring_or_chain_topology(bond1963).
unmarked(bond1963).
has_binding_with(atom_87_16,atom_87_17).
first_bound_atom(bond1964,atom_87_16).
second_bound_atom(bond1964,atom_87_17).
double_bond(bond1964).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1964).
either_ring_or_chain_topology(bond1964).
unmarked(bond1964).
has_binding_with(atom_87_16,atom_87_19).
first_bound_atom(bond1965,atom_87_16).
second_bound_atom(bond1965,atom_87_19).
single_bond(bond1965).
non_stereo_bond(bond1965).
either_ring_or_chain_topology(bond1965).
unmarked(bond1965).
has_binding_with(atom_87_17,atom_87_18).
first_bound_atom(bond1966,atom_87_17).
second_bound_atom(bond1966,atom_87_18).
single_bond(bond1966).
non_stereo_bond(bond1966).
either_ring_or_chain_topology(bond1966).
unmarked(bond1966).
has_binding_with(atom_87_19,atom_87_20).
first_bound_atom(bond1967,atom_87_19).
second_bound_atom(bond1967,atom_87_20).
single_bond(bond1967).
non_stereo_bond(bond1967).
either_ring_or_chain_topology(bond1967).
unmarked(bond1967).
is_atom(atom_87_1).
atom_number(molecule87,atom_87_1,1).
atom_coordinate_x(atom_87_1,5.3168).
atom_coordinate_y(atom_87_1,-2.3111).
atom_coordinate_z(atom_87_1,0.0000).
atom_symbol(atom_87_1,c).
mass_difference(atom_87_1,0).
charge(atom_87_1,0).
atom_atom_mapping_number(atom_87_1,0).
is_atom(atom_87_2).
atom_number(molecule87,atom_87_2,2).
atom_coordinate_x(atom_87_2,3.9876).
atom_coordinate_y(atom_87_2,-2.3111).
atom_coordinate_z(atom_87_2,0.0000).
atom_symbol(atom_87_2,c).
mass_difference(atom_87_2,0).
charge(atom_87_2,0).
atom_atom_mapping_number(atom_87_2,0).
is_atom(atom_87_3).
atom_number(molecule87,atom_87_3,3).
atom_coordinate_x(atom_87_3,3.3290).
atom_coordinate_y(atom_87_3,-3.4607).
atom_coordinate_z(atom_87_3,0.0000).
atom_symbol(atom_87_3,c).
mass_difference(atom_87_3,0).
charge(atom_87_3,0).
atom_atom_mapping_number(atom_87_3,0).
is_atom(atom_87_4).
atom_number(molecule87,atom_87_4,4).
atom_coordinate_x(atom_87_4,1.9998).
atom_coordinate_y(atom_87_4,-3.4607).
atom_coordinate_z(atom_87_4,0.0000).
atom_symbol(atom_87_4,c).
mass_difference(atom_87_4,0).
charge(atom_87_4,0).
atom_atom_mapping_number(atom_87_4,0).
is_atom(atom_87_5).
atom_number(molecule87,atom_87_5,5).
atom_coordinate_x(atom_87_5,1.3292).
atom_coordinate_y(atom_87_5,-2.3111).
atom_coordinate_z(atom_87_5,0.0000).
atom_symbol(atom_87_5,c).
mass_difference(atom_87_5,0).
charge(atom_87_5,0).
atom_atom_mapping_number(atom_87_5,0).
is_atom(atom_87_6).
atom_number(molecule87,atom_87_6,6).
atom_coordinate_x(atom_87_6,1.9998).
atom_coordinate_y(atom_87_6,-1.1496).
atom_coordinate_z(atom_87_6,0.0000).
atom_symbol(atom_87_6,c).
mass_difference(atom_87_6,0).
charge(atom_87_6,0).
atom_atom_mapping_number(atom_87_6,0).
is_atom(atom_87_7).
atom_number(molecule87,atom_87_7,7).
atom_coordinate_x(atom_87_7,3.3290).
atom_coordinate_y(atom_87_7,-1.1496).
atom_coordinate_z(atom_87_7,0.0000).
atom_symbol(atom_87_7,c).
mass_difference(atom_87_7,0).
charge(atom_87_7,0).
atom_atom_mapping_number(atom_87_7,0).
is_atom(atom_87_8).
atom_number(molecule87,atom_87_8,8).
atom_coordinate_x(atom_87_8,3.9876).
atom_coordinate_y(atom_87_8,0.0000).
atom_coordinate_z(atom_87_8,0.0000).
atom_symbol(atom_87_8,o).
mass_difference(atom_87_8,0).
charge(atom_87_8,0).
atom_atom_mapping_number(atom_87_8,0).
is_atom(atom_87_9).
atom_number(molecule87,atom_87_9,9).
atom_coordinate_x(atom_87_9,0.0000).
atom_coordinate_y(atom_87_9,-2.3111).
atom_coordinate_z(atom_87_9,0.0000).
atom_symbol(atom_87_9,o).
mass_difference(atom_87_9,0).
charge(atom_87_9,0).
atom_atom_mapping_number(atom_87_9,0).
is_atom(atom_87_10).
atom_number(molecule87,atom_87_10,10).
atom_coordinate_x(atom_87_10,3.9876).
atom_coordinate_y(atom_87_10,-4.6103).
atom_coordinate_z(atom_87_10,0.0000).
atom_symbol(atom_87_10,o).
mass_difference(atom_87_10,0).
charge(atom_87_10,0).
atom_atom_mapping_number(atom_87_10,0).
is_atom(atom_87_11).
atom_number(molecule87,atom_87_11,11).
atom_coordinate_x(atom_87_11,5.3168).
atom_coordinate_y(atom_87_11,-4.6103).
atom_coordinate_z(atom_87_11,0.0000).
atom_symbol(atom_87_11,c).
mass_difference(atom_87_11,0).
charge(atom_87_11,0).
atom_atom_mapping_number(atom_87_11,0).
is_atom(atom_87_12).
atom_number(molecule87,atom_87_12,12).
atom_coordinate_x(atom_87_12,5.9874).
atom_coordinate_y(atom_87_12,-3.4607).
atom_coordinate_z(atom_87_12,0.0000).
atom_symbol(atom_87_12,c).
mass_difference(atom_87_12,0).
charge(atom_87_12,0).
atom_atom_mapping_number(atom_87_12,0).
is_atom(atom_87_13).
atom_number(molecule87,atom_87_13,13).
atom_coordinate_x(atom_87_13,7.3166).
atom_coordinate_y(atom_87_13,-3.4607).
atom_coordinate_z(atom_87_13,0.0000).
atom_symbol(atom_87_13,c).
mass_difference(atom_87_13,0).
charge(atom_87_13,0).
atom_atom_mapping_number(atom_87_13,0).
is_atom(atom_87_14).
atom_number(molecule87,atom_87_14,14).
atom_coordinate_x(atom_87_14,7.9871).
atom_coordinate_y(atom_87_14,-2.3111).
atom_coordinate_z(atom_87_14,0.0000).
atom_symbol(atom_87_14,c).
mass_difference(atom_87_14,0).
charge(atom_87_14,0).
atom_atom_mapping_number(atom_87_14,0).
is_atom(atom_87_15).
atom_number(molecule87,atom_87_15,15).
atom_coordinate_x(atom_87_15,9.3163).
atom_coordinate_y(atom_87_15,-2.3111).
atom_coordinate_z(atom_87_15,0.0000).
atom_symbol(atom_87_15,c).
mass_difference(atom_87_15,0).
charge(atom_87_15,0).
atom_atom_mapping_number(atom_87_15,0).
is_atom(atom_87_16).
atom_number(molecule87,atom_87_16,16).
atom_coordinate_x(atom_87_16,9.9749).
atom_coordinate_y(atom_87_16,-3.4607).
atom_coordinate_z(atom_87_16,0.0000).
atom_symbol(atom_87_16,c).
mass_difference(atom_87_16,0).
charge(atom_87_16,0).
atom_atom_mapping_number(atom_87_16,0).
is_atom(atom_87_17).
atom_number(molecule87,atom_87_17,17).
atom_coordinate_x(atom_87_17,9.3163).
atom_coordinate_y(atom_87_17,-4.6103).
atom_coordinate_z(atom_87_17,0.0000).
atom_symbol(atom_87_17,c).
mass_difference(atom_87_17,0).
charge(atom_87_17,0).
atom_atom_mapping_number(atom_87_17,0).
is_atom(atom_87_18).
atom_number(molecule87,atom_87_18,18).
atom_coordinate_x(atom_87_18,7.9871).
atom_coordinate_y(atom_87_18,-4.6103).
atom_coordinate_z(atom_87_18,0.0000).
atom_symbol(atom_87_18,c).
mass_difference(atom_87_18,0).
charge(atom_87_18,0).
atom_atom_mapping_number(atom_87_18,0).
is_atom(atom_87_19).
atom_number(molecule87,atom_87_19,19).
atom_coordinate_x(atom_87_19,11.3041).
atom_coordinate_y(atom_87_19,-3.4607).
atom_coordinate_z(atom_87_19,0.0000).
atom_symbol(atom_87_19,o).
mass_difference(atom_87_19,0).
charge(atom_87_19,0).
atom_atom_mapping_number(atom_87_19,0).
is_atom(atom_87_20).
atom_number(molecule87,atom_87_20,20).
atom_coordinate_x(atom_87_20,11.9747).
atom_coordinate_y(atom_87_20,-4.6103).
atom_coordinate_z(atom_87_20,0.0000).
atom_symbol(atom_87_20,c).
mass_difference(atom_87_20,0).
charge(atom_87_20,0).
atom_atom_mapping_number(atom_87_20,0).
is_atom(atom_87_21).
atom_number(molecule87,atom_87_21,21).
atom_coordinate_x(atom_87_21,5.9874).
atom_coordinate_y(atom_87_21,-1.1496).
atom_coordinate_z(atom_87_21,0.0000).
atom_symbol(atom_87_21,o).
mass_difference(atom_87_21,0).
charge(atom_87_21,0).
atom_atom_mapping_number(atom_87_21,0).
dsstox_rid(molecule87,22394).
dsstox_cid(molecule87,2394).
dsstox_generic_sid(molecule87,22394).
% const77abaabd253f08781d205f8c8db0fa983f5f5fbe15a27fe1f71ca7e6 --> 87_NCTRER_v4b
dsstox_fileid(molecule87,const77abaabd253f08781d205f8c8db0fa983f5f5fbe15a27fe1f71ca7e6).
structure_formula(molecule87,c16h12o5).
structure_molecularweight(molecule87,284.2678).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule87,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule87,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule87,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const1349169300fa970fe769a7721e7c4408bbfb04ce91eb5e352adcddf4 --> biochanin A
testsubstance_chemicalname(molecule87,const1349169300fa970fe769a7721e7c4408bbfb04ce91eb5e352adcddf4).
% const875ca243f4e0f484516baae6c92c303b611f5d2dbac69c46f38bf2bb --> 491-80-5
testsubstance_casrn(molecule87,const875ca243f4e0f484516baae6c92c303b611f5d2dbac69c46f38bf2bb).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule87,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const7bcbcfebd30db2555d6fc9ec8aec16c3819f5f9cfd86ede5c3e1e29e --> 5,7-dihydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
structure_chemicalname_iupac(molecule87,const7bcbcfebd30db2555d6fc9ec8aec16c3819f5f9cfd86ede5c3e1e29e).
% constafa9106da5ac857d08155c9b532d5ef462cad88902958668177f9d3c --> C1(C2=C(C=C(C=C2O)O)OC=C1C3C=CC(=CC=3)OC)=O
structure_smiles(molecule87,constafa9106da5ac857d08155c9b532d5ef462cad88902958668177f9d3c).
% constafa9106da5ac857d08155c9b532d5ef462cad88902958668177f9d3c --> C1(C2=C(C=C(C=C2O)O)OC=C1C3C=CC(=CC=3)OC)=O
structure_parent_smiles(molecule87,constafa9106da5ac857d08155c9b532d5ef462cad88902958668177f9d3c).
% const4a8f0a2ffe45bdd25e4a866a69be1ef41127000ef85a499681fe0005 --> InChI=1/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
structure_inchi(molecule87,const4a8f0a2ffe45bdd25e4a866a69be1ef41127000ef85a499681fe0005).
% const89b6a5ba14046b16ca8a89257a70a0244976b9bb012fac67f10c691a --> WUADCCWRTIWANL-UHFFFAOYAM
structure_inchikey(molecule87,const89b6a5ba14046b16ca8a89257a70a0244976b9bb012fac67f10c691a).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule87,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule87,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule87,rat).
% const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426 --> Phytoestrogens Isoflavones
chemclass_erb(molecule87,const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426).
er_rba(molecule87,0.0043).
log_er_rba(molecule87,-2.37).
mean_er_rba_chemclass(molecule87,0.019).
f1_ring(molecule87,1).
f2_aromaticring(molecule87,1).
f3_phenolicring(molecule87,1).
f4_heteroatom(molecule87,0).
f5_phenol3nphenyl(molecule87,1).
f6_otherkeyfeatures(molecule87,0).
logp(molecule87,3.41).
number_of_atoms(molecule88,23).
number_of_bonds(molecule88,24).
number_of_atom_lists(molecule88,0).
has_binding_with(atom_88_1,atom_88_10).
first_bound_atom(bond1968,atom_88_1).
second_bound_atom(bond1968,atom_88_10).
double_bond(bond1968).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1968).
either_ring_or_chain_topology(bond1968).
unmarked(bond1968).
has_binding_with(atom_88_2,atom_88_4).
first_bound_atom(bond1969,atom_88_2).
second_bound_atom(bond1969,atom_88_4).
double_bond(bond1969).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1969).
either_ring_or_chain_topology(bond1969).
unmarked(bond1969).
has_binding_with(atom_88_2,atom_88_10).
first_bound_atom(bond1970,atom_88_2).
second_bound_atom(bond1970,atom_88_10).
single_bond(bond1970).
non_stereo_bond(bond1970).
either_ring_or_chain_topology(bond1970).
unmarked(bond1970).
has_binding_with(atom_88_2,atom_88_3).
first_bound_atom(bond1971,atom_88_2).
second_bound_atom(bond1971,atom_88_3).
single_bond(bond1971).
non_stereo_bond(bond1971).
either_ring_or_chain_topology(bond1971).
unmarked(bond1971).
has_binding_with(atom_88_3,atom_88_5).
first_bound_atom(bond1972,atom_88_3).
second_bound_atom(bond1972,atom_88_5).
double_bond(bond1972).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1972).
either_ring_or_chain_topology(bond1972).
unmarked(bond1972).
has_binding_with(atom_88_3,atom_88_11).
first_bound_atom(bond1973,atom_88_3).
second_bound_atom(bond1973,atom_88_11).
single_bond(bond1973).
non_stereo_bond(bond1973).
either_ring_or_chain_topology(bond1973).
unmarked(bond1973).
has_binding_with(atom_88_4,atom_88_6).
first_bound_atom(bond1974,atom_88_4).
second_bound_atom(bond1974,atom_88_6).
single_bond(bond1974).
non_stereo_bond(bond1974).
either_ring_or_chain_topology(bond1974).
unmarked(bond1974).
has_binding_with(atom_88_4,atom_88_21).
first_bound_atom(bond1975,atom_88_4).
second_bound_atom(bond1975,atom_88_21).
single_bond(bond1975).
non_stereo_bond(bond1975).
either_ring_or_chain_topology(bond1975).
unmarked(bond1975).
has_binding_with(atom_88_5,atom_88_7).
first_bound_atom(bond1976,atom_88_5).
second_bound_atom(bond1976,atom_88_7).
single_bond(bond1976).
non_stereo_bond(bond1976).
either_ring_or_chain_topology(bond1976).
unmarked(bond1976).
has_binding_with(atom_88_6,atom_88_7).
first_bound_atom(bond1977,atom_88_6).
second_bound_atom(bond1977,atom_88_7).
double_bond(bond1977).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1977).
either_ring_or_chain_topology(bond1977).
unmarked(bond1977).
has_binding_with(atom_88_7,atom_88_20).
first_bound_atom(bond1978,atom_88_7).
second_bound_atom(bond1978,atom_88_20).
single_bond(bond1978).
non_stereo_bond(bond1978).
either_ring_or_chain_topology(bond1978).
unmarked(bond1978).
has_binding_with(atom_88_8,atom_88_10).
first_bound_atom(bond1979,atom_88_8).
second_bound_atom(bond1979,atom_88_10).
single_bond(bond1979).
non_stereo_bond(bond1979).
either_ring_or_chain_topology(bond1979).
unmarked(bond1979).
has_binding_with(atom_88_8,atom_88_14).
first_bound_atom(bond1980,atom_88_8).
second_bound_atom(bond1980,atom_88_14).
single_bond(bond1980).
non_stereo_bond(bond1980).
either_ring_or_chain_topology(bond1980).
unmarked(bond1980).
has_binding_with(atom_88_9,atom_88_11).
first_bound_atom(bond1981,atom_88_9).
second_bound_atom(bond1981,atom_88_11).
single_bond(bond1981).
non_stereo_bond(bond1981).
either_ring_or_chain_topology(bond1981).
unmarked(bond1981).
has_binding_with(atom_88_9,atom_88_15).
first_bound_atom(bond1982,atom_88_9).
second_bound_atom(bond1982,atom_88_15).
single_bond(bond1982).
non_stereo_bond(bond1982).
either_ring_or_chain_topology(bond1982).
unmarked(bond1982).
has_binding_with(atom_88_12,atom_88_14).
first_bound_atom(bond1983,atom_88_12).
second_bound_atom(bond1983,atom_88_14).
single_bond(bond1983).
non_stereo_bond(bond1983).
either_ring_or_chain_topology(bond1983).
unmarked(bond1983).
has_binding_with(atom_88_12,atom_88_18).
first_bound_atom(bond1984,atom_88_12).
second_bound_atom(bond1984,atom_88_18).
single_bond(bond1984).
non_stereo_bond(bond1984).
either_ring_or_chain_topology(bond1984).
unmarked(bond1984).
has_binding_with(atom_88_13,atom_88_15).
first_bound_atom(bond1985,atom_88_13).
second_bound_atom(bond1985,atom_88_15).
single_bond(bond1985).
non_stereo_bond(bond1985).
either_ring_or_chain_topology(bond1985).
unmarked(bond1985).
has_binding_with(atom_88_13,atom_88_19).
first_bound_atom(bond1986,atom_88_13).
second_bound_atom(bond1986,atom_88_19).
single_bond(bond1986).
non_stereo_bond(bond1986).
either_ring_or_chain_topology(bond1986).
unmarked(bond1986).
has_binding_with(atom_88_14,atom_88_22).
first_bound_atom(bond1987,atom_88_14).
second_bound_atom(bond1987,atom_88_22).
single_bond(bond1987).
single_bond_up_stereochemistry(bond1987).
either_ring_or_chain_topology(bond1987).
unmarked(bond1987).
has_binding_with(atom_88_16,atom_88_17).
first_bound_atom(bond1988,atom_88_16).
second_bound_atom(bond1988,atom_88_17).
single_bond(bond1988).
non_stereo_bond(bond1988).
either_ring_or_chain_topology(bond1988).
unmarked(bond1988).
has_binding_with(atom_88_16,atom_88_18).
first_bound_atom(bond1989,atom_88_16).
second_bound_atom(bond1989,atom_88_18).
single_bond(bond1989).
non_stereo_bond(bond1989).
either_ring_or_chain_topology(bond1989).
unmarked(bond1989).
has_binding_with(atom_88_17,atom_88_19).
first_bound_atom(bond1990,atom_88_17).
second_bound_atom(bond1990,atom_88_19).
single_bond(bond1990).
non_stereo_bond(bond1990).
either_ring_or_chain_topology(bond1990).
unmarked(bond1990).
has_binding_with(atom_88_17,atom_88_23).
first_bound_atom(bond1991,atom_88_17).
second_bound_atom(bond1991,atom_88_23).
double_bond(bond1991).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1991).
either_ring_or_chain_topology(bond1991).
unmarked(bond1991).
is_atom(atom_88_1).
atom_number(molecule88,atom_88_1,1).
atom_coordinate_x(atom_88_1,4.6397).
atom_coordinate_y(atom_88_1,-0.2486).
atom_coordinate_z(atom_88_1,0.0000).
atom_symbol(atom_88_1,o).
mass_difference(atom_88_1,0).
charge(atom_88_1,0).
atom_atom_mapping_number(atom_88_1,0).
is_atom(atom_88_2).
atom_number(molecule88,atom_88_2,2).
atom_coordinate_x(atom_88_2,3.4561).
atom_coordinate_y(atom_88_2,-1.8938).
atom_coordinate_z(atom_88_2,0.0000).
atom_symbol(atom_88_2,c).
mass_difference(atom_88_2,0).
charge(atom_88_2,0).
atom_atom_mapping_number(atom_88_2,0).
is_atom(atom_88_3).
atom_number(molecule88,atom_88_3,3).
atom_coordinate_x(atom_88_3,3.4561).
atom_coordinate_y(atom_88_3,-3.2667).
atom_coordinate_z(atom_88_3,0.0000).
atom_symbol(atom_88_3,c).
mass_difference(atom_88_3,0).
charge(atom_88_3,0).
atom_atom_mapping_number(atom_88_3,0).
is_atom(atom_88_4).
atom_number(molecule88,atom_88_4,4).
atom_coordinate_x(atom_88_4,2.2607).
atom_coordinate_y(atom_88_4,-1.2073).
atom_coordinate_z(atom_88_4,0.0000).
atom_symbol(atom_88_4,c).
mass_difference(atom_88_4,0).
charge(atom_88_4,0).
atom_atom_mapping_number(atom_88_4,0).
is_atom(atom_88_5).
atom_number(molecule88,atom_88_5,5).
atom_coordinate_x(atom_88_5,2.2607).
atom_coordinate_y(atom_88_5,-3.9532).
atom_coordinate_z(atom_88_5,0.0000).
atom_symbol(atom_88_5,c).
mass_difference(atom_88_5,0).
charge(atom_88_5,0).
atom_atom_mapping_number(atom_88_5,0).
is_atom(atom_88_6).
atom_number(molecule88,atom_88_6,6).
atom_coordinate_x(atom_88_6,1.0771).
atom_coordinate_y(atom_88_6,-1.8938).
atom_coordinate_z(atom_88_6,0.0000).
atom_symbol(atom_88_6,c).
mass_difference(atom_88_6,0).
charge(atom_88_6,0).
atom_atom_mapping_number(atom_88_6,0).
is_atom(atom_88_7).
atom_number(molecule88,atom_88_7,7).
atom_coordinate_x(atom_88_7,1.0771).
atom_coordinate_y(atom_88_7,-3.2667).
atom_coordinate_z(atom_88_7,0.0000).
atom_symbol(atom_88_7,c).
mass_difference(atom_88_7,0).
charge(atom_88_7,0).
atom_atom_mapping_number(atom_88_7,0).
is_atom(atom_88_8).
atom_number(molecule88,atom_88_8,8).
atom_coordinate_x(atom_88_8,5.8351).
atom_coordinate_y(atom_88_8,-1.8938).
atom_coordinate_z(atom_88_8,0.0000).
atom_symbol(atom_88_8,o).
mass_difference(atom_88_8,0).
charge(atom_88_8,0).
atom_atom_mapping_number(atom_88_8,0).
is_atom(atom_88_9).
atom_number(molecule88,atom_88_9,9).
atom_coordinate_x(atom_88_9,5.8351).
atom_coordinate_y(atom_88_9,-3.2667).
atom_coordinate_z(atom_88_9,0.0000).
atom_symbol(atom_88_9,c).
mass_difference(atom_88_9,0).
charge(atom_88_9,0).
atom_atom_mapping_number(atom_88_9,0).
is_atom(atom_88_10).
atom_number(molecule88,atom_88_10,10).
atom_coordinate_x(atom_88_10,4.6397).
atom_coordinate_y(atom_88_10,-1.2073).
atom_coordinate_z(atom_88_10,0.0000).
atom_symbol(atom_88_10,c).
mass_difference(atom_88_10,0).
charge(atom_88_10,0).
atom_atom_mapping_number(atom_88_10,0).
is_atom(atom_88_11).
atom_number(molecule88,atom_88_11,11).
atom_coordinate_x(atom_88_11,4.6397).
atom_coordinate_y(atom_88_11,-3.9532).
atom_coordinate_z(atom_88_11,0.0000).
atom_symbol(atom_88_11,c).
mass_difference(atom_88_11,0).
charge(atom_88_11,0).
atom_atom_mapping_number(atom_88_11,0).
is_atom(atom_88_12).
atom_number(molecule88,atom_88_12,12).
atom_coordinate_x(atom_88_12,8.2023).
atom_coordinate_y(atom_88_12,-1.8938).
atom_coordinate_z(atom_88_12,0.0000).
atom_symbol(atom_88_12,c).
mass_difference(atom_88_12,0).
charge(atom_88_12,0).
atom_atom_mapping_number(atom_88_12,0).
is_atom(atom_88_13).
atom_number(molecule88,atom_88_13,13).
atom_coordinate_x(atom_88_13,8.2023).
atom_coordinate_y(atom_88_13,-3.2667).
atom_coordinate_z(atom_88_13,0.0000).
atom_symbol(atom_88_13,c).
mass_difference(atom_88_13,0).
charge(atom_88_13,0).
atom_atom_mapping_number(atom_88_13,0).
is_atom(atom_88_14).
atom_number(molecule88,atom_88_14,14).
atom_coordinate_x(atom_88_14,7.0187).
atom_coordinate_y(atom_88_14,-1.2073).
atom_coordinate_z(atom_88_14,0.0000).
atom_symbol(atom_88_14,c).
mass_difference(atom_88_14,0).
charge(atom_88_14,0).
atom_atom_mapping_number(atom_88_14,0).
is_atom(atom_88_15).
atom_number(molecule88,atom_88_15,15).
atom_coordinate_x(atom_88_15,7.0187).
atom_coordinate_y(atom_88_15,-3.9532).
atom_coordinate_z(atom_88_15,0.0000).
atom_symbol(atom_88_15,c).
mass_difference(atom_88_15,0).
charge(atom_88_15,0).
atom_atom_mapping_number(atom_88_15,0).
is_atom(atom_88_16).
atom_number(molecule88,atom_88_16,16).
atom_coordinate_x(atom_88_16,10.5814).
atom_coordinate_y(atom_88_16,-1.8938).
atom_coordinate_z(atom_88_16,0.0000).
atom_symbol(atom_88_16,c).
mass_difference(atom_88_16,0).
charge(atom_88_16,0).
atom_atom_mapping_number(atom_88_16,0).
is_atom(atom_88_17).
atom_number(molecule88,atom_88_17,17).
atom_coordinate_x(atom_88_17,10.5814).
atom_coordinate_y(atom_88_17,-3.2667).
atom_coordinate_z(atom_88_17,0.0000).
atom_symbol(atom_88_17,c).
mass_difference(atom_88_17,0).
charge(atom_88_17,0).
atom_atom_mapping_number(atom_88_17,0).
is_atom(atom_88_18).
atom_number(molecule88,atom_88_18,18).
atom_coordinate_x(atom_88_18,9.3978).
atom_coordinate_y(atom_88_18,-1.2073).
atom_coordinate_z(atom_88_18,0.0000).
atom_symbol(atom_88_18,c).
mass_difference(atom_88_18,0).
charge(atom_88_18,0).
atom_atom_mapping_number(atom_88_18,0).
is_atom(atom_88_19).
atom_number(molecule88,atom_88_19,19).
atom_coordinate_x(atom_88_19,9.3978).
atom_coordinate_y(atom_88_19,-3.9532).
atom_coordinate_z(atom_88_19,0.0000).
atom_symbol(atom_88_19,c).
mass_difference(atom_88_19,0).
charge(atom_88_19,0).
atom_atom_mapping_number(atom_88_19,0).
is_atom(atom_88_20).
atom_number(molecule88,atom_88_20,20).
atom_coordinate_x(atom_88_20,0.0000).
atom_coordinate_y(atom_88_20,-3.9650).
atom_coordinate_z(atom_88_20,0.0000).
atom_symbol(atom_88_20,o).
mass_difference(atom_88_20,0).
charge(atom_88_20,0).
atom_atom_mapping_number(atom_88_20,0).
is_atom(atom_88_21).
atom_number(molecule88,atom_88_21,21).
atom_coordinate_x(atom_88_21,2.2962).
atom_coordinate_y(atom_88_21,-0.2130).
atom_coordinate_z(atom_88_21,0.0000).
atom_symbol(atom_88_21,o).
mass_difference(atom_88_21,0).
charge(atom_88_21,0).
atom_atom_mapping_number(atom_88_21,0).
is_atom(atom_88_22).
atom_number(molecule88,atom_88_22,22).
atom_coordinate_x(atom_88_22,7.0306).
atom_coordinate_y(atom_88_22,0.0000).
atom_coordinate_z(atom_88_22,0.0000).
atom_symbol(atom_88_22,c).
mass_difference(atom_88_22,0).
charge(atom_88_22,0).
atom_atom_mapping_number(atom_88_22,0).
is_atom(atom_88_23).
atom_number(molecule88,atom_88_23,23).
atom_coordinate_x(atom_88_23,11.8360).
atom_coordinate_y(atom_88_23,-3.8940).
atom_coordinate_z(atom_88_23,0.0000).
atom_symbol(atom_88_23,o).
mass_difference(atom_88_23,0).
charge(atom_88_23,0).
atom_atom_mapping_number(atom_88_23,0).
dsstox_rid(molecule88,22395).
dsstox_cid(molecule88,2395).
dsstox_generic_sid(molecule88,22395).
% conste04012a8541cc30efb0d0e70685902209bb9570a4c6f87956b50dc63 --> 88_NCTRER_v4b
dsstox_fileid(molecule88,conste04012a8541cc30efb0d0e70685902209bb9570a4c6f87956b50dc63).
structure_formula(molecule88,c18h24o5).
structure_molecularweight(molecule88,320.3802).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule88,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule88,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule88,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule88,zearalanone).
% constcfedd81d09a97eae649c772a24a29eae1f4dac80398623d952685b73 --> 5975-78-0
testsubstance_casrn(molecule88,constcfedd81d09a97eae649c772a24a29eae1f4dac80398623d952685b73).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule88,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule88,stereochem).
% const5959dd2a8a8a9e022224545830e5104c68968127afc79c8ea89f9cc4 --> (3S)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione
structure_chemicalname_iupac(molecule88,const5959dd2a8a8a9e022224545830e5104c68968127afc79c8ea89f9cc4).
% const02e15168bdbc7c0576ec1c23851df0e5eabe635605b1250ec758ca57 --> O=C1C(C(O)=CC(O)=C2)=C2CCCCCC(CCC[C@H](C)O1)=O
structure_smiles(molecule88,const02e15168bdbc7c0576ec1c23851df0e5eabe635605b1250ec758ca57).
% const02e15168bdbc7c0576ec1c23851df0e5eabe635605b1250ec758ca57 --> O=C1C(C(O)=CC(O)=C2)=C2CCCCCC(CCC[C@H](C)O1)=O
structure_parent_smiles(molecule88,const02e15168bdbc7c0576ec1c23851df0e5eabe635605b1250ec758ca57).
% conste8dd6eaaeb86290bd2e189b010849bd2fa7407a0e92c9423efef35fa --> InChI=1/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1
structure_inchi(molecule88,conste8dd6eaaeb86290bd2e189b010849bd2fa7407a0e92c9423efef35fa).
% const740ea58eb5636bfb4b60ad661098efd9192b2f2b554a99eb4708164a --> APJDQUGPCJRQRJ-LBPRGKRZBE
structure_inchikey(molecule88,const740ea58eb5636bfb4b60ad661098efd9192b2f2b554a99eb4708164a).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule88,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule88,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule88,rat).
% const0ef163b805c75c3ea240ae071eeb4f00f2ab0c454a07ce1a62aec957 --> Phytoestrogens Mycoestrogens
chemclass_erb(molecule88,const0ef163b805c75c3ea240ae071eeb4f00f2ab0c454a07ce1a62aec957).
er_rba(molecule88,2.09).
log_er_rba(molecule88,0.32).
mean_er_rba_chemclass(molecule88,0.019).
f1_ring(molecule88,1).
f2_aromaticring(molecule88,1).
f3_phenolicring(molecule88,1).
f4_heteroatom(molecule88,0).
f5_phenol3nphenyl(molecule88,0).
f6_otherkeyfeatures(molecule88,1).
logp(molecule88,4.86).
number_of_atoms(molecule89,19).
number_of_bonds(molecule89,21).
number_of_atom_lists(molecule89,0).
has_binding_with(atom_89_1,atom_89_2).
first_bound_atom(bond1992,atom_89_1).
second_bound_atom(bond1992,atom_89_2).
single_bond(bond1992).
non_stereo_bond(bond1992).
either_ring_or_chain_topology(bond1992).
unmarked(bond1992).
has_binding_with(atom_89_1,atom_89_6).
first_bound_atom(bond1993,atom_89_1).
second_bound_atom(bond1993,atom_89_6).
double_bond(bond1993).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1993).
either_ring_or_chain_topology(bond1993).
unmarked(bond1993).
has_binding_with(atom_89_1,atom_89_10).
first_bound_atom(bond1994,atom_89_1).
second_bound_atom(bond1994,atom_89_10).
single_bond(bond1994).
non_stereo_bond(bond1994).
either_ring_or_chain_topology(bond1994).
unmarked(bond1994).
has_binding_with(atom_89_2,atom_89_3).
first_bound_atom(bond1995,atom_89_2).
second_bound_atom(bond1995,atom_89_3).
single_bond(bond1995).
non_stereo_bond(bond1995).
either_ring_or_chain_topology(bond1995).
unmarked(bond1995).
has_binding_with(atom_89_2,atom_89_19).
first_bound_atom(bond1996,atom_89_2).
second_bound_atom(bond1996,atom_89_19).
double_bond(bond1996).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1996).
either_ring_or_chain_topology(bond1996).
unmarked(bond1996).
has_binding_with(atom_89_3,atom_89_4).
first_bound_atom(bond1997,atom_89_3).
second_bound_atom(bond1997,atom_89_4).
double_bond(bond1997).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond1997).
either_ring_or_chain_topology(bond1997).
unmarked(bond1997).
has_binding_with(atom_89_4,atom_89_5).
first_bound_atom(bond1998,atom_89_4).
second_bound_atom(bond1998,atom_89_5).
single_bond(bond1998).
non_stereo_bond(bond1998).
either_ring_or_chain_topology(bond1998).
unmarked(bond1998).
has_binding_with(atom_89_4,atom_89_13).
first_bound_atom(bond1999,atom_89_4).
second_bound_atom(bond1999,atom_89_13).
single_bond(bond1999).
non_stereo_bond(bond1999).
either_ring_or_chain_topology(bond1999).
unmarked(bond1999).
has_binding_with(atom_89_5,atom_89_6).
first_bound_atom(bond2000,atom_89_5).
second_bound_atom(bond2000,atom_89_6).
single_bond(bond2000).
non_stereo_bond(bond2000).
either_ring_or_chain_topology(bond2000).
unmarked(bond2000).
has_binding_with(atom_89_6,atom_89_7).
first_bound_atom(bond2001,atom_89_6).
second_bound_atom(bond2001,atom_89_7).
single_bond(bond2001).
non_stereo_bond(bond2001).
either_ring_or_chain_topology(bond2001).
unmarked(bond2001).
has_binding_with(atom_89_7,atom_89_8).
first_bound_atom(bond2002,atom_89_7).
second_bound_atom(bond2002,atom_89_8).
double_bond(bond2002).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2002).
either_ring_or_chain_topology(bond2002).
unmarked(bond2002).
has_binding_with(atom_89_8,atom_89_9).
first_bound_atom(bond2003,atom_89_8).
second_bound_atom(bond2003,atom_89_9).
single_bond(bond2003).
non_stereo_bond(bond2003).
either_ring_or_chain_topology(bond2003).
unmarked(bond2003).
has_binding_with(atom_89_8,atom_89_12).
first_bound_atom(bond2004,atom_89_8).
second_bound_atom(bond2004,atom_89_12).
single_bond(bond2004).
non_stereo_bond(bond2004).
either_ring_or_chain_topology(bond2004).
unmarked(bond2004).
has_binding_with(atom_89_9,atom_89_10).
first_bound_atom(bond2005,atom_89_9).
second_bound_atom(bond2005,atom_89_10).
double_bond(bond2005).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2005).
either_ring_or_chain_topology(bond2005).
unmarked(bond2005).
has_binding_with(atom_89_10,atom_89_11).
first_bound_atom(bond2006,atom_89_10).
second_bound_atom(bond2006,atom_89_11).
single_bond(bond2006).
non_stereo_bond(bond2006).
either_ring_or_chain_topology(bond2006).
unmarked(bond2006).
has_binding_with(atom_89_13,atom_89_14).
first_bound_atom(bond2007,atom_89_13).
second_bound_atom(bond2007,atom_89_14).
single_bond(bond2007).
non_stereo_bond(bond2007).
either_ring_or_chain_topology(bond2007).
unmarked(bond2007).
has_binding_with(atom_89_13,atom_89_18).
first_bound_atom(bond2008,atom_89_13).
second_bound_atom(bond2008,atom_89_18).
double_bond(bond2008).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2008).
either_ring_or_chain_topology(bond2008).
unmarked(bond2008).
has_binding_with(atom_89_14,atom_89_15).
first_bound_atom(bond2009,atom_89_14).
second_bound_atom(bond2009,atom_89_15).
double_bond(bond2009).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2009).
either_ring_or_chain_topology(bond2009).
unmarked(bond2009).
has_binding_with(atom_89_15,atom_89_16).
first_bound_atom(bond2010,atom_89_15).
second_bound_atom(bond2010,atom_89_16).
single_bond(bond2010).
non_stereo_bond(bond2010).
either_ring_or_chain_topology(bond2010).
unmarked(bond2010).
has_binding_with(atom_89_16,atom_89_17).
first_bound_atom(bond2011,atom_89_16).
second_bound_atom(bond2011,atom_89_17).
double_bond(bond2011).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2011).
either_ring_or_chain_topology(bond2011).
unmarked(bond2011).
has_binding_with(atom_89_17,atom_89_18).
first_bound_atom(bond2012,atom_89_17).
second_bound_atom(bond2012,atom_89_18).
single_bond(bond2012).
non_stereo_bond(bond2012).
either_ring_or_chain_topology(bond2012).
unmarked(bond2012).
is_atom(atom_89_1).
atom_number(molecule89,atom_89_1,1).
atom_coordinate_x(atom_89_1,3.4549).
atom_coordinate_y(atom_89_1,-1.9992).
atom_coordinate_z(atom_89_1,0.0000).
atom_symbol(atom_89_1,c).
mass_difference(atom_89_1,0).
charge(atom_89_1,0).
atom_atom_mapping_number(atom_89_1,0).
is_atom(atom_89_2).
atom_number(molecule89,atom_89_2,2).
atom_coordinate_x(atom_89_2,4.6066).
atom_coordinate_y(atom_89_2,-1.3359).
atom_coordinate_z(atom_89_2,0.0000).
atom_symbol(atom_89_2,c).
mass_difference(atom_89_2,0).
charge(atom_89_2,0).
atom_atom_mapping_number(atom_89_2,0).
is_atom(atom_89_3).
atom_number(molecule89,atom_89_3,3).
atom_coordinate_x(atom_89_3,5.7582).
atom_coordinate_y(atom_89_3,-1.9992).
atom_coordinate_z(atom_89_3,0.0000).
atom_symbol(atom_89_3,c).
mass_difference(atom_89_3,0).
charge(atom_89_3,0).
atom_atom_mapping_number(atom_89_3,0).
is_atom(atom_89_4).
atom_number(molecule89,atom_89_4,4).
atom_coordinate_x(atom_89_4,5.7582).
atom_coordinate_y(atom_89_4,-3.3259).
atom_coordinate_z(atom_89_4,0.0000).
atom_symbol(atom_89_4,c).
mass_difference(atom_89_4,0).
charge(atom_89_4,0).
atom_atom_mapping_number(atom_89_4,0).
is_atom(atom_89_5).
atom_number(molecule89,atom_89_5,5).
atom_coordinate_x(atom_89_5,4.6066).
atom_coordinate_y(atom_89_5,-3.9893).
atom_coordinate_z(atom_89_5,0.0000).
atom_symbol(atom_89_5,o).
mass_difference(atom_89_5,0).
charge(atom_89_5,0).
atom_atom_mapping_number(atom_89_5,0).
is_atom(atom_89_6).
atom_number(molecule89,atom_89_6,6).
atom_coordinate_x(atom_89_6,3.4549).
atom_coordinate_y(atom_89_6,-3.3259).
atom_coordinate_z(atom_89_6,0.0000).
atom_symbol(atom_89_6,c).
mass_difference(atom_89_6,0).
charge(atom_89_6,0).
atom_atom_mapping_number(atom_89_6,0).
is_atom(atom_89_7).
atom_number(molecule89,atom_89_7,7).
atom_coordinate_x(atom_89_7,2.3033).
atom_coordinate_y(atom_89_7,-3.9893).
atom_coordinate_z(atom_89_7,0.0000).
atom_symbol(atom_89_7,c).
mass_difference(atom_89_7,0).
charge(atom_89_7,0).
atom_atom_mapping_number(atom_89_7,0).
is_atom(atom_89_8).
atom_number(molecule89,atom_89_8,8).
atom_coordinate_x(atom_89_8,1.1516).
atom_coordinate_y(atom_89_8,-3.3259).
atom_coordinate_z(atom_89_8,0.0000).
atom_symbol(atom_89_8,c).
mass_difference(atom_89_8,0).
charge(atom_89_8,0).
atom_atom_mapping_number(atom_89_8,0).
is_atom(atom_89_9).
atom_number(molecule89,atom_89_9,9).
atom_coordinate_x(atom_89_9,1.1516).
atom_coordinate_y(atom_89_9,-1.9992).
atom_coordinate_z(atom_89_9,0.0000).
atom_symbol(atom_89_9,c).
mass_difference(atom_89_9,0).
charge(atom_89_9,0).
atom_atom_mapping_number(atom_89_9,0).
is_atom(atom_89_10).
atom_number(molecule89,atom_89_10,10).
atom_coordinate_x(atom_89_10,2.3033).
atom_coordinate_y(atom_89_10,-1.3359).
atom_coordinate_z(atom_89_10,0.0000).
atom_symbol(atom_89_10,c).
mass_difference(atom_89_10,0).
charge(atom_89_10,0).
atom_atom_mapping_number(atom_89_10,0).
is_atom(atom_89_11).
atom_number(molecule89,atom_89_11,11).
atom_coordinate_x(atom_89_11,2.3033).
atom_coordinate_y(atom_89_11,0.0000).
atom_coordinate_z(atom_89_11,0.0000).
atom_symbol(atom_89_11,o).
mass_difference(atom_89_11,0).
charge(atom_89_11,0).
atom_atom_mapping_number(atom_89_11,0).
is_atom(atom_89_12).
atom_number(molecule89,atom_89_12,12).
atom_coordinate_x(atom_89_12,0.0000).
atom_coordinate_y(atom_89_12,-3.9893).
atom_coordinate_z(atom_89_12,0.0000).
atom_symbol(atom_89_12,o).
mass_difference(atom_89_12,0).
charge(atom_89_12,0).
atom_atom_mapping_number(atom_89_12,0).
is_atom(atom_89_13).
atom_number(molecule89,atom_89_13,13).
atom_coordinate_x(atom_89_13,6.9098).
atom_coordinate_y(atom_89_13,-3.9893).
atom_coordinate_z(atom_89_13,0.0000).
atom_symbol(atom_89_13,c).
mass_difference(atom_89_13,0).
charge(atom_89_13,0).
atom_atom_mapping_number(atom_89_13,0).
is_atom(atom_89_14).
atom_number(molecule89,atom_89_14,14).
atom_coordinate_x(atom_89_14,8.0615).
atom_coordinate_y(atom_89_14,-3.3259).
atom_coordinate_z(atom_89_14,0.0000).
atom_symbol(atom_89_14,c).
mass_difference(atom_89_14,0).
charge(atom_89_14,0).
atom_atom_mapping_number(atom_89_14,0).
is_atom(atom_89_15).
atom_number(molecule89,atom_89_15,15).
atom_coordinate_x(atom_89_15,9.2131).
atom_coordinate_y(atom_89_15,-3.9893).
atom_coordinate_z(atom_89_15,0.0000).
atom_symbol(atom_89_15,c).
mass_difference(atom_89_15,0).
charge(atom_89_15,0).
atom_atom_mapping_number(atom_89_15,0).
is_atom(atom_89_16).
atom_number(molecule89,atom_89_16,16).
atom_coordinate_x(atom_89_16,9.2131).
atom_coordinate_y(atom_89_16,-5.3252).
atom_coordinate_z(atom_89_16,0.0000).
atom_symbol(atom_89_16,c).
mass_difference(atom_89_16,0).
charge(atom_89_16,0).
atom_atom_mapping_number(atom_89_16,0).
is_atom(atom_89_17).
atom_number(molecule89,atom_89_17,17).
atom_coordinate_x(atom_89_17,8.0615).
atom_coordinate_y(atom_89_17,-5.9885).
atom_coordinate_z(atom_89_17,0.0000).
atom_symbol(atom_89_17,c).
mass_difference(atom_89_17,0).
charge(atom_89_17,0).
atom_atom_mapping_number(atom_89_17,0).
is_atom(atom_89_18).
atom_number(molecule89,atom_89_18,18).
atom_coordinate_x(atom_89_18,6.9098).
atom_coordinate_y(atom_89_18,-5.3252).
atom_coordinate_z(atom_89_18,0.0000).
atom_symbol(atom_89_18,c).
mass_difference(atom_89_18,0).
charge(atom_89_18,0).
atom_atom_mapping_number(atom_89_18,0).
is_atom(atom_89_19).
atom_number(molecule89,atom_89_19,19).
atom_coordinate_x(atom_89_19,4.6066).
atom_coordinate_y(atom_89_19,0.0000).
atom_coordinate_z(atom_89_19,0.0000).
atom_symbol(atom_89_19,o).
mass_difference(atom_89_19,0).
charge(atom_89_19,0).
atom_atom_mapping_number(atom_89_19,0).
dsstox_rid(molecule89,22396).
dsstox_cid(molecule89,2396).
dsstox_generic_sid(molecule89,22396).
% constfb33af1f925783bb87f589929c1a05cfe286810250b79c4f979f1781 --> 89_NCTRER_v4b
dsstox_fileid(molecule89,constfb33af1f925783bb87f589929c1a05cfe286810250b79c4f979f1781).
structure_formula(molecule89,c15h10o4).
structure_molecularweight(molecule89,254.2416).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule89,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule89,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule89,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule89,chrysin).
% consta94e9498612839d2aa8f9551095fa36640ce8bbcd91f3a5e54fa5e88 --> 480-40-0
testsubstance_casrn(molecule89,consta94e9498612839d2aa8f9551095fa36640ce8bbcd91f3a5e54fa5e88).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule89,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% conste784c2b4f408426eb2c9a876497ad15fd958c67f7e27916137c727d9 --> 5,7-dihydroxy-2-phenyl-4H-chromen-4-one
structure_chemicalname_iupac(molecule89,conste784c2b4f408426eb2c9a876497ad15fd958c67f7e27916137c727d9).
% const54d6627fb25e8cc7d4b7fad15888956a916fe68b8c244090f83b1477 --> C12C(C=C(OC=1C=C(C=C2O)O)C3C=CC=CC=3)=O
structure_smiles(molecule89,const54d6627fb25e8cc7d4b7fad15888956a916fe68b8c244090f83b1477).
% const54d6627fb25e8cc7d4b7fad15888956a916fe68b8c244090f83b1477 --> C12C(C=C(OC=1C=C(C=C2O)O)C3C=CC=CC=3)=O
structure_parent_smiles(molecule89,const54d6627fb25e8cc7d4b7fad15888956a916fe68b8c244090f83b1477).
% const28601a2656b33c95d3446116ab3d5850793fb60ff858b141f8118ba1 --> InChI=1/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
structure_inchi(molecule89,const28601a2656b33c95d3446116ab3d5850793fb60ff858b141f8118ba1).
% consta49a01273842641505116edeba69d4c8e82879f3878d277d6232f577 --> RTIXKCRFFJGDFG-UHFFFAOYAO
structure_inchikey(molecule89,consta49a01273842641505116edeba69d4c8e82879f3878d277d6232f577).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule89,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule89,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule89,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule89,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule89,0).
log_er_rba(molecule89,-10000).
mean_er_rba_chemclass(molecule89,0.019).
f1_ring(molecule89,1).
f2_aromaticring(molecule89,1).
f3_phenolicring(molecule89,1).
f4_heteroatom(molecule89,0).
f5_phenol3nphenyl(molecule89,1).
f6_otherkeyfeatures(molecule89,0).
logp(molecule89,3.32).
number_of_atoms(molecule90,21).
number_of_bonds(molecule90,23).
number_of_atom_lists(molecule90,0).
has_binding_with(atom_90_1,atom_90_2).
first_bound_atom(bond2013,atom_90_1).
second_bound_atom(bond2013,atom_90_2).
double_bond(bond2013).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2013).
either_ring_or_chain_topology(bond2013).
unmarked(bond2013).
has_binding_with(atom_90_2,atom_90_3).
first_bound_atom(bond2014,atom_90_2).
second_bound_atom(bond2014,atom_90_3).
single_bond(bond2014).
non_stereo_bond(bond2014).
either_ring_or_chain_topology(bond2014).
unmarked(bond2014).
has_binding_with(atom_90_2,atom_90_13).
first_bound_atom(bond2015,atom_90_2).
second_bound_atom(bond2015,atom_90_13).
single_bond(bond2015).
non_stereo_bond(bond2015).
either_ring_or_chain_topology(bond2015).
unmarked(bond2015).
has_binding_with(atom_90_3,atom_90_4).
first_bound_atom(bond2016,atom_90_3).
second_bound_atom(bond2016,atom_90_4).
double_bond(bond2016).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2016).
either_ring_or_chain_topology(bond2016).
unmarked(bond2016).
has_binding_with(atom_90_3,atom_90_8).
first_bound_atom(bond2017,atom_90_3).
second_bound_atom(bond2017,atom_90_8).
single_bond(bond2017).
non_stereo_bond(bond2017).
either_ring_or_chain_topology(bond2017).
unmarked(bond2017).
has_binding_with(atom_90_4,atom_90_5).
first_bound_atom(bond2018,atom_90_4).
second_bound_atom(bond2018,atom_90_5).
single_bond(bond2018).
non_stereo_bond(bond2018).
either_ring_or_chain_topology(bond2018).
unmarked(bond2018).
has_binding_with(atom_90_4,atom_90_11).
first_bound_atom(bond2019,atom_90_4).
second_bound_atom(bond2019,atom_90_11).
single_bond(bond2019).
non_stereo_bond(bond2019).
either_ring_or_chain_topology(bond2019).
unmarked(bond2019).
has_binding_with(atom_90_5,atom_90_6).
first_bound_atom(bond2020,atom_90_5).
second_bound_atom(bond2020,atom_90_6).
double_bond(bond2020).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2020).
either_ring_or_chain_topology(bond2020).
unmarked(bond2020).
has_binding_with(atom_90_6,atom_90_7).
first_bound_atom(bond2021,atom_90_6).
second_bound_atom(bond2021,atom_90_7).
single_bond(bond2021).
non_stereo_bond(bond2021).
either_ring_or_chain_topology(bond2021).
unmarked(bond2021).
has_binding_with(atom_90_6,atom_90_10).
first_bound_atom(bond2022,atom_90_6).
second_bound_atom(bond2022,atom_90_10).
single_bond(bond2022).
non_stereo_bond(bond2022).
either_ring_or_chain_topology(bond2022).
unmarked(bond2022).
has_binding_with(atom_90_7,atom_90_8).
first_bound_atom(bond2023,atom_90_7).
second_bound_atom(bond2023,atom_90_8).
double_bond(bond2023).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2023).
either_ring_or_chain_topology(bond2023).
unmarked(bond2023).
has_binding_with(atom_90_8,atom_90_9).
first_bound_atom(bond2024,atom_90_8).
second_bound_atom(bond2024,atom_90_9).
single_bond(bond2024).
non_stereo_bond(bond2024).
either_ring_or_chain_topology(bond2024).
unmarked(bond2024).
has_binding_with(atom_90_11,atom_90_12).
first_bound_atom(bond2025,atom_90_11).
second_bound_atom(bond2025,atom_90_12).
single_bond(bond2025).
non_stereo_bond(bond2025).
either_ring_or_chain_topology(bond2025).
unmarked(bond2025).
has_binding_with(atom_90_12,atom_90_13).
first_bound_atom(bond2026,atom_90_12).
second_bound_atom(bond2026,atom_90_13).
double_bond(bond2026).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2026).
either_ring_or_chain_topology(bond2026).
unmarked(bond2026).
has_binding_with(atom_90_12,atom_90_15).
first_bound_atom(bond2027,atom_90_12).
second_bound_atom(bond2027,atom_90_15).
single_bond(bond2027).
non_stereo_bond(bond2027).
either_ring_or_chain_topology(bond2027).
unmarked(bond2027).
has_binding_with(atom_90_13,atom_90_14).
first_bound_atom(bond2028,atom_90_13).
second_bound_atom(bond2028,atom_90_14).
single_bond(bond2028).
non_stereo_bond(bond2028).
either_ring_or_chain_topology(bond2028).
unmarked(bond2028).
has_binding_with(atom_90_15,atom_90_16).
first_bound_atom(bond2029,atom_90_15).
second_bound_atom(bond2029,atom_90_16).
double_bond(bond2029).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2029).
either_ring_or_chain_topology(bond2029).
unmarked(bond2029).
has_binding_with(atom_90_15,atom_90_20).
first_bound_atom(bond2030,atom_90_15).
second_bound_atom(bond2030,atom_90_20).
single_bond(bond2030).
non_stereo_bond(bond2030).
either_ring_or_chain_topology(bond2030).
unmarked(bond2030).
has_binding_with(atom_90_16,atom_90_17).
first_bound_atom(bond2031,atom_90_16).
second_bound_atom(bond2031,atom_90_17).
single_bond(bond2031).
non_stereo_bond(bond2031).
either_ring_or_chain_topology(bond2031).
unmarked(bond2031).
has_binding_with(atom_90_17,atom_90_18).
first_bound_atom(bond2032,atom_90_17).
second_bound_atom(bond2032,atom_90_18).
double_bond(bond2032).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2032).
either_ring_or_chain_topology(bond2032).
unmarked(bond2032).
has_binding_with(atom_90_18,atom_90_19).
first_bound_atom(bond2033,atom_90_18).
second_bound_atom(bond2033,atom_90_19).
single_bond(bond2033).
non_stereo_bond(bond2033).
either_ring_or_chain_topology(bond2033).
unmarked(bond2033).
has_binding_with(atom_90_18,atom_90_21).
first_bound_atom(bond2034,atom_90_18).
second_bound_atom(bond2034,atom_90_21).
single_bond(bond2034).
non_stereo_bond(bond2034).
either_ring_or_chain_topology(bond2034).
unmarked(bond2034).
has_binding_with(atom_90_19,atom_90_20).
first_bound_atom(bond2035,atom_90_19).
second_bound_atom(bond2035,atom_90_20).
double_bond(bond2035).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2035).
either_ring_or_chain_topology(bond2035).
unmarked(bond2035).
is_atom(atom_90_1).
atom_number(molecule90,atom_90_1,1).
atom_coordinate_x(atom_90_1,4.6012).
atom_coordinate_y(atom_90_1,0.0000).
atom_coordinate_z(atom_90_1,0.0000).
atom_symbol(atom_90_1,o).
mass_difference(atom_90_1,0).
charge(atom_90_1,0).
atom_atom_mapping_number(atom_90_1,0).
is_atom(atom_90_2).
atom_number(molecule90,atom_90_2,2).
atom_coordinate_x(atom_90_2,4.6012).
atom_coordinate_y(atom_90_2,-1.3265).
atom_coordinate_z(atom_90_2,0.0000).
atom_symbol(atom_90_2,c).
mass_difference(atom_90_2,0).
charge(atom_90_2,0).
atom_atom_mapping_number(atom_90_2,0).
is_atom(atom_90_3).
atom_number(molecule90,atom_90_3,3).
atom_coordinate_x(atom_90_3,3.4509).
atom_coordinate_y(atom_90_3,-1.9897).
atom_coordinate_z(atom_90_3,0.0000).
atom_symbol(atom_90_3,c).
mass_difference(atom_90_3,0).
charge(atom_90_3,0).
atom_atom_mapping_number(atom_90_3,0).
is_atom(atom_90_4).
atom_number(molecule90,atom_90_4,4).
atom_coordinate_x(atom_90_4,3.4509).
atom_coordinate_y(atom_90_4,-3.3162).
atom_coordinate_z(atom_90_4,0.0000).
atom_symbol(atom_90_4,c).
mass_difference(atom_90_4,0).
charge(atom_90_4,0).
atom_atom_mapping_number(atom_90_4,0).
is_atom(atom_90_5).
atom_number(molecule90,atom_90_5,5).
atom_coordinate_x(atom_90_5,2.3006).
atom_coordinate_y(atom_90_5,-3.9898).
atom_coordinate_z(atom_90_5,0.0000).
atom_symbol(atom_90_5,c).
mass_difference(atom_90_5,0).
charge(atom_90_5,0).
atom_atom_mapping_number(atom_90_5,0).
is_atom(atom_90_6).
atom_number(molecule90,atom_90_6,6).
atom_coordinate_x(atom_90_6,1.1503).
atom_coordinate_y(atom_90_6,-3.3162).
atom_coordinate_z(atom_90_6,0.0000).
atom_symbol(atom_90_6,c).
mass_difference(atom_90_6,0).
charge(atom_90_6,0).
atom_atom_mapping_number(atom_90_6,0).
is_atom(atom_90_7).
atom_number(molecule90,atom_90_7,7).
atom_coordinate_x(atom_90_7,1.1503).
atom_coordinate_y(atom_90_7,-1.9897).
atom_coordinate_z(atom_90_7,0.0000).
atom_symbol(atom_90_7,c).
mass_difference(atom_90_7,0).
charge(atom_90_7,0).
atom_atom_mapping_number(atom_90_7,0).
is_atom(atom_90_8).
atom_number(molecule90,atom_90_8,8).
atom_coordinate_x(atom_90_8,2.3006).
atom_coordinate_y(atom_90_8,-1.3265).
atom_coordinate_z(atom_90_8,0.0000).
atom_symbol(atom_90_8,c).
mass_difference(atom_90_8,0).
charge(atom_90_8,0).
atom_atom_mapping_number(atom_90_8,0).
is_atom(atom_90_9).
atom_number(molecule90,atom_90_9,9).
atom_coordinate_x(atom_90_9,2.3006).
atom_coordinate_y(atom_90_9,0.0000).
atom_coordinate_z(atom_90_9,0.0000).
atom_symbol(atom_90_9,o).
mass_difference(atom_90_9,0).
charge(atom_90_9,0).
atom_atom_mapping_number(atom_90_9,0).
is_atom(atom_90_10).
atom_number(molecule90,atom_90_10,10).
atom_coordinate_x(atom_90_10,0.0000).
atom_coordinate_y(atom_90_10,-3.9898).
atom_coordinate_z(atom_90_10,0.0000).
atom_symbol(atom_90_10,o).
mass_difference(atom_90_10,0).
charge(atom_90_10,0).
atom_atom_mapping_number(atom_90_10,0).
is_atom(atom_90_11).
atom_number(molecule90,atom_90_11,11).
atom_coordinate_x(atom_90_11,4.6012).
atom_coordinate_y(atom_90_11,-3.9898).
atom_coordinate_z(atom_90_11,0.0000).
atom_symbol(atom_90_11,o).
mass_difference(atom_90_11,0).
charge(atom_90_11,0).
atom_atom_mapping_number(atom_90_11,0).
is_atom(atom_90_12).
atom_number(molecule90,atom_90_12,12).
atom_coordinate_x(atom_90_12,5.7619).
atom_coordinate_y(atom_90_12,-3.3162).
atom_coordinate_z(atom_90_12,0.0000).
atom_symbol(atom_90_12,c).
mass_difference(atom_90_12,0).
charge(atom_90_12,0).
atom_atom_mapping_number(atom_90_12,0).
is_atom(atom_90_13).
atom_number(molecule90,atom_90_13,13).
atom_coordinate_x(atom_90_13,5.7619).
atom_coordinate_y(atom_90_13,-1.9897).
atom_coordinate_z(atom_90_13,0.0000).
atom_symbol(atom_90_13,c).
mass_difference(atom_90_13,0).
charge(atom_90_13,0).
atom_atom_mapping_number(atom_90_13,0).
is_atom(atom_90_14).
atom_number(molecule90,atom_90_14,14).
atom_coordinate_x(atom_90_14,6.9122).
atom_coordinate_y(atom_90_14,-1.3265).
atom_coordinate_z(atom_90_14,0.0000).
atom_symbol(atom_90_14,o).
mass_difference(atom_90_14,0).
charge(atom_90_14,0).
atom_atom_mapping_number(atom_90_14,0).
is_atom(atom_90_15).
atom_number(molecule90,atom_90_15,15).
atom_coordinate_x(atom_90_15,6.9122).
atom_coordinate_y(atom_90_15,-3.9898).
atom_coordinate_z(atom_90_15,0.0000).
atom_symbol(atom_90_15,c).
mass_difference(atom_90_15,0).
charge(atom_90_15,0).
atom_atom_mapping_number(atom_90_15,0).
is_atom(atom_90_16).
atom_number(molecule90,atom_90_16,16).
atom_coordinate_x(atom_90_16,8.0625).
atom_coordinate_y(atom_90_16,-3.3162).
atom_coordinate_z(atom_90_16,0.0000).
atom_symbol(atom_90_16,c).
mass_difference(atom_90_16,0).
charge(atom_90_16,0).
atom_atom_mapping_number(atom_90_16,0).
is_atom(atom_90_17).
atom_number(molecule90,atom_90_17,17).
atom_coordinate_x(atom_90_17,9.2128).
atom_coordinate_y(atom_90_17,-3.9898).
atom_coordinate_z(atom_90_17,0.0000).
atom_symbol(atom_90_17,c).
mass_difference(atom_90_17,0).
charge(atom_90_17,0).
atom_atom_mapping_number(atom_90_17,0).
is_atom(atom_90_18).
atom_number(molecule90,atom_90_18,18).
atom_coordinate_x(atom_90_18,9.2128).
atom_coordinate_y(atom_90_18,-5.3163).
atom_coordinate_z(atom_90_18,0.0000).
atom_symbol(atom_90_18,c).
mass_difference(atom_90_18,0).
charge(atom_90_18,0).
atom_atom_mapping_number(atom_90_18,0).
is_atom(atom_90_19).
atom_number(molecule90,atom_90_19,19).
atom_coordinate_x(atom_90_19,8.0625).
atom_coordinate_y(atom_90_19,-5.9795).
atom_coordinate_z(atom_90_19,0.0000).
atom_symbol(atom_90_19,c).
mass_difference(atom_90_19,0).
charge(atom_90_19,0).
atom_atom_mapping_number(atom_90_19,0).
is_atom(atom_90_20).
atom_number(molecule90,atom_90_20,20).
atom_coordinate_x(atom_90_20,6.9122).
atom_coordinate_y(atom_90_20,-5.3163).
atom_coordinate_z(atom_90_20,0.0000).
atom_symbol(atom_90_20,c).
mass_difference(atom_90_20,0).
charge(atom_90_20,0).
atom_atom_mapping_number(atom_90_20,0).
is_atom(atom_90_21).
atom_number(molecule90,atom_90_21,21).
atom_coordinate_x(atom_90_21,10.3631).
atom_coordinate_y(atom_90_21,-5.9795).
atom_coordinate_z(atom_90_21,0.0000).
atom_symbol(atom_90_21,o).
mass_difference(atom_90_21,0).
charge(atom_90_21,0).
atom_atom_mapping_number(atom_90_21,0).
dsstox_rid(molecule90,22397).
dsstox_cid(molecule90,768).
dsstox_generic_sid(molecule90,20768).
% const47d64565a8ff274893728299ce60b0f6ef89f5c05e4e514b6d2dff99 --> 90_NCTRER_v4b
dsstox_fileid(molecule90,const47d64565a8ff274893728299ce60b0f6ef89f5c05e4e514b6d2dff99).
structure_formula(molecule90,c15h10o6).
structure_molecularweight(molecule90,286.2363).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule90,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule90,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule90,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule90,kaempferol).
% constefa8633cc6aeead4f3fd6dd34337ea04dab3fc89f8482856d3dd7640 --> 520-18-3
testsubstance_casrn(molecule90,constefa8633cc6aeead4f3fd6dd34337ea04dab3fc89f8482856d3dd7640).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule90,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule90,tautomers).
% const07f672c3f5c7f4f95e15b9112e8bddb7df102a00dee989664b236867 --> 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
structure_chemicalname_iupac(molecule90,const07f672c3f5c7f4f95e15b9112e8bddb7df102a00dee989664b236867).
% const6ceb792c154ddcb9d9a4fcdc5bca3510f13d4e92c878605f62e43cc9 --> O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O
structure_smiles(molecule90,const6ceb792c154ddcb9d9a4fcdc5bca3510f13d4e92c878605f62e43cc9).
% const6ceb792c154ddcb9d9a4fcdc5bca3510f13d4e92c878605f62e43cc9 --> O=C1C2=C(C=C(C=C2O)O)OC(=C1O)C3=CC=C(C=C3)O
structure_parent_smiles(molecule90,const6ceb792c154ddcb9d9a4fcdc5bca3510f13d4e92c878605f62e43cc9).
% const429d9370378524126387edb3ff997867186e81939ea955fed847c034 --> InChI=1/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
structure_inchi(molecule90,const429d9370378524126387edb3ff997867186e81939ea955fed847c034).
% const2f2297ab422606d0603e7abd37c8b64f3211e9c4a7190a24388d0327 --> IYRMWMYZSQPJKC-UHFFFAOYAR
structure_inchikey(molecule90,const2f2297ab422606d0603e7abd37c8b64f3211e9c4a7190a24388d0327).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule90,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule90,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule90,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule90,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule90,0.0245).
log_er_rba(molecule90,-1.61).
mean_er_rba_chemclass(molecule90,0.019).
f1_ring(molecule90,1).
f2_aromaticring(molecule90,1).
f3_phenolicring(molecule90,1).
f4_heteroatom(molecule90,0).
f5_phenol3nphenyl(molecule90,1).
f6_otherkeyfeatures(molecule90,0).
logp(molecule90,1.96).
number_of_atoms(molecule91,22).
number_of_bonds(molecule91,24).
number_of_atom_lists(molecule91,0).
has_binding_with(atom_91_1,atom_91_2).
first_bound_atom(bond2036,atom_91_1).
second_bound_atom(bond2036,atom_91_2).
double_bond(bond2036).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2036).
either_ring_or_chain_topology(bond2036).
unmarked(bond2036).
has_binding_with(atom_91_1,atom_91_7).
first_bound_atom(bond2037,atom_91_1).
second_bound_atom(bond2037,atom_91_7).
single_bond(bond2037).
non_stereo_bond(bond2037).
either_ring_or_chain_topology(bond2037).
unmarked(bond2037).
has_binding_with(atom_91_1,atom_91_15).
first_bound_atom(bond2038,atom_91_1).
second_bound_atom(bond2038,atom_91_15).
single_bond(bond2038).
non_stereo_bond(bond2038).
either_ring_or_chain_topology(bond2038).
unmarked(bond2038).
has_binding_with(atom_91_2,atom_91_3).
first_bound_atom(bond2039,atom_91_2).
second_bound_atom(bond2039,atom_91_3).
single_bond(bond2039).
non_stereo_bond(bond2039).
either_ring_or_chain_topology(bond2039).
unmarked(bond2039).
has_binding_with(atom_91_2,atom_91_14).
first_bound_atom(bond2040,atom_91_2).
second_bound_atom(bond2040,atom_91_14).
single_bond(bond2040).
non_stereo_bond(bond2040).
either_ring_or_chain_topology(bond2040).
unmarked(bond2040).
has_binding_with(atom_91_3,atom_91_4).
first_bound_atom(bond2041,atom_91_3).
second_bound_atom(bond2041,atom_91_4).
double_bond(bond2041).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2041).
either_ring_or_chain_topology(bond2041).
unmarked(bond2041).
has_binding_with(atom_91_3,atom_91_5).
first_bound_atom(bond2042,atom_91_3).
second_bound_atom(bond2042,atom_91_5).
single_bond(bond2042).
non_stereo_bond(bond2042).
either_ring_or_chain_topology(bond2042).
unmarked(bond2042).
has_binding_with(atom_91_5,atom_91_6).
first_bound_atom(bond2043,atom_91_5).
second_bound_atom(bond2043,atom_91_6).
double_bond(bond2043).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2043).
either_ring_or_chain_topology(bond2043).
unmarked(bond2043).
has_binding_with(atom_91_5,atom_91_11).
first_bound_atom(bond2044,atom_91_5).
second_bound_atom(bond2044,atom_91_11).
single_bond(bond2044).
non_stereo_bond(bond2044).
either_ring_or_chain_topology(bond2044).
unmarked(bond2044).
has_binding_with(atom_91_6,atom_91_7).
first_bound_atom(bond2045,atom_91_6).
second_bound_atom(bond2045,atom_91_7).
single_bond(bond2045).
non_stereo_bond(bond2045).
either_ring_or_chain_topology(bond2045).
unmarked(bond2045).
has_binding_with(atom_91_6,atom_91_8).
first_bound_atom(bond2046,atom_91_6).
second_bound_atom(bond2046,atom_91_8).
single_bond(bond2046).
non_stereo_bond(bond2046).
either_ring_or_chain_topology(bond2046).
unmarked(bond2046).
has_binding_with(atom_91_8,atom_91_9).
first_bound_atom(bond2047,atom_91_8).
second_bound_atom(bond2047,atom_91_9).
double_bond(bond2047).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2047).
either_ring_or_chain_topology(bond2047).
unmarked(bond2047).
has_binding_with(atom_91_9,atom_91_10).
first_bound_atom(bond2048,atom_91_9).
second_bound_atom(bond2048,atom_91_10).
single_bond(bond2048).
non_stereo_bond(bond2048).
either_ring_or_chain_topology(bond2048).
unmarked(bond2048).
has_binding_with(atom_91_9,atom_91_13).
first_bound_atom(bond2049,atom_91_9).
second_bound_atom(bond2049,atom_91_13).
single_bond(bond2049).
non_stereo_bond(bond2049).
either_ring_or_chain_topology(bond2049).
unmarked(bond2049).
has_binding_with(atom_91_10,atom_91_11).
first_bound_atom(bond2050,atom_91_10).
second_bound_atom(bond2050,atom_91_11).
double_bond(bond2050).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2050).
either_ring_or_chain_topology(bond2050).
unmarked(bond2050).
has_binding_with(atom_91_11,atom_91_12).
first_bound_atom(bond2051,atom_91_11).
second_bound_atom(bond2051,atom_91_12).
single_bond(bond2051).
non_stereo_bond(bond2051).
either_ring_or_chain_topology(bond2051).
unmarked(bond2051).
has_binding_with(atom_91_15,atom_91_16).
first_bound_atom(bond2052,atom_91_15).
second_bound_atom(bond2052,atom_91_16).
double_bond(bond2052).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2052).
either_ring_or_chain_topology(bond2052).
unmarked(bond2052).
has_binding_with(atom_91_15,atom_91_20).
first_bound_atom(bond2053,atom_91_15).
second_bound_atom(bond2053,atom_91_20).
single_bond(bond2053).
non_stereo_bond(bond2053).
either_ring_or_chain_topology(bond2053).
unmarked(bond2053).
has_binding_with(atom_91_16,atom_91_17).
first_bound_atom(bond2054,atom_91_16).
second_bound_atom(bond2054,atom_91_17).
single_bond(bond2054).
non_stereo_bond(bond2054).
either_ring_or_chain_topology(bond2054).
unmarked(bond2054).
has_binding_with(atom_91_16,atom_91_22).
first_bound_atom(bond2055,atom_91_16).
second_bound_atom(bond2055,atom_91_22).
single_bond(bond2055).
non_stereo_bond(bond2055).
either_ring_or_chain_topology(bond2055).
unmarked(bond2055).
has_binding_with(atom_91_17,atom_91_18).
first_bound_atom(bond2056,atom_91_17).
second_bound_atom(bond2056,atom_91_18).
double_bond(bond2056).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2056).
either_ring_or_chain_topology(bond2056).
unmarked(bond2056).
has_binding_with(atom_91_18,atom_91_19).
first_bound_atom(bond2057,atom_91_18).
second_bound_atom(bond2057,atom_91_19).
single_bond(bond2057).
non_stereo_bond(bond2057).
either_ring_or_chain_topology(bond2057).
unmarked(bond2057).
has_binding_with(atom_91_18,atom_91_21).
first_bound_atom(bond2058,atom_91_18).
second_bound_atom(bond2058,atom_91_21).
single_bond(bond2058).
non_stereo_bond(bond2058).
either_ring_or_chain_topology(bond2058).
unmarked(bond2058).
has_binding_with(atom_91_19,atom_91_20).
first_bound_atom(bond2059,atom_91_19).
second_bound_atom(bond2059,atom_91_20).
double_bond(bond2059).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2059).
either_ring_or_chain_topology(bond2059).
unmarked(bond2059).
is_atom(atom_91_1).
atom_number(molecule91,atom_91_1,1).
atom_coordinate_x(atom_91_1,5.7625).
atom_coordinate_y(atom_91_1,-3.3166).
atom_coordinate_z(atom_91_1,0.0000).
atom_symbol(atom_91_1,c).
mass_difference(atom_91_1,0).
charge(atom_91_1,0).
atom_atom_mapping_number(atom_91_1,0).
is_atom(atom_91_2).
atom_number(molecule91,atom_91_2,2).
atom_coordinate_x(atom_91_2,5.7625).
atom_coordinate_y(atom_91_2,-1.9899).
atom_coordinate_z(atom_91_2,0.0000).
atom_symbol(atom_91_2,c).
mass_difference(atom_91_2,0).
charge(atom_91_2,0).
atom_atom_mapping_number(atom_91_2,0).
is_atom(atom_91_3).
atom_number(molecule91,atom_91_3,3).
atom_coordinate_x(atom_91_3,4.6017).
atom_coordinate_y(atom_91_3,-1.3266).
atom_coordinate_z(atom_91_3,0.0000).
atom_symbol(atom_91_3,c).
mass_difference(atom_91_3,0).
charge(atom_91_3,0).
atom_atom_mapping_number(atom_91_3,0).
is_atom(atom_91_4).
atom_number(molecule91,atom_91_4,4).
atom_coordinate_x(atom_91_4,4.6017).
atom_coordinate_y(atom_91_4,0.0000).
atom_coordinate_z(atom_91_4,0.0000).
atom_symbol(atom_91_4,o).
mass_difference(atom_91_4,0).
charge(atom_91_4,0).
atom_atom_mapping_number(atom_91_4,0).
is_atom(atom_91_5).
atom_number(molecule91,atom_91_5,5).
atom_coordinate_x(atom_91_5,3.4513).
atom_coordinate_y(atom_91_5,-1.9899).
atom_coordinate_z(atom_91_5,0.0000).
atom_symbol(atom_91_5,c).
mass_difference(atom_91_5,0).
charge(atom_91_5,0).
atom_atom_mapping_number(atom_91_5,0).
is_atom(atom_91_6).
atom_number(molecule91,atom_91_6,6).
atom_coordinate_x(atom_91_6,3.4513).
atom_coordinate_y(atom_91_6,-3.3166).
atom_coordinate_z(atom_91_6,0.0000).
atom_symbol(atom_91_6,c).
mass_difference(atom_91_6,0).
charge(atom_91_6,0).
atom_atom_mapping_number(atom_91_6,0).
is_atom(atom_91_7).
atom_number(molecule91,atom_91_7,7).
atom_coordinate_x(atom_91_7,4.6017).
atom_coordinate_y(atom_91_7,-3.9902).
atom_coordinate_z(atom_91_7,0.0000).
atom_symbol(atom_91_7,o).
mass_difference(atom_91_7,0).
charge(atom_91_7,0).
atom_atom_mapping_number(atom_91_7,0).
is_atom(atom_91_8).
atom_number(molecule91,atom_91_8,8).
atom_coordinate_x(atom_91_8,2.3009).
atom_coordinate_y(atom_91_8,-3.9902).
atom_coordinate_z(atom_91_8,0.0000).
atom_symbol(atom_91_8,c).
mass_difference(atom_91_8,0).
charge(atom_91_8,0).
atom_atom_mapping_number(atom_91_8,0).
is_atom(atom_91_9).
atom_number(molecule91,atom_91_9,9).
atom_coordinate_x(atom_91_9,1.1504).
atom_coordinate_y(atom_91_9,-3.3166).
atom_coordinate_z(atom_91_9,0.0000).
atom_symbol(atom_91_9,c).
mass_difference(atom_91_9,0).
charge(atom_91_9,0).
atom_atom_mapping_number(atom_91_9,0).
is_atom(atom_91_10).
atom_number(molecule91,atom_91_10,10).
atom_coordinate_x(atom_91_10,1.1504).
atom_coordinate_y(atom_91_10,-1.9899).
atom_coordinate_z(atom_91_10,0.0000).
atom_symbol(atom_91_10,c).
mass_difference(atom_91_10,0).
charge(atom_91_10,0).
atom_atom_mapping_number(atom_91_10,0).
is_atom(atom_91_11).
atom_number(molecule91,atom_91_11,11).
atom_coordinate_x(atom_91_11,2.3009).
atom_coordinate_y(atom_91_11,-1.3266).
atom_coordinate_z(atom_91_11,0.0000).
atom_symbol(atom_91_11,c).
mass_difference(atom_91_11,0).
charge(atom_91_11,0).
atom_atom_mapping_number(atom_91_11,0).
is_atom(atom_91_12).
atom_number(molecule91,atom_91_12,12).
atom_coordinate_x(atom_91_12,2.3009).
atom_coordinate_y(atom_91_12,0.0000).
atom_coordinate_z(atom_91_12,0.0000).
atom_symbol(atom_91_12,o).
mass_difference(atom_91_12,0).
charge(atom_91_12,0).
atom_atom_mapping_number(atom_91_12,0).
is_atom(atom_91_13).
atom_number(molecule91,atom_91_13,13).
atom_coordinate_x(atom_91_13,0.0000).
atom_coordinate_y(atom_91_13,-3.9902).
atom_coordinate_z(atom_91_13,0.0000).
atom_symbol(atom_91_13,o).
mass_difference(atom_91_13,0).
charge(atom_91_13,0).
atom_atom_mapping_number(atom_91_13,0).
is_atom(atom_91_14).
atom_number(molecule91,atom_91_14,14).
atom_coordinate_x(atom_91_14,6.9130).
atom_coordinate_y(atom_91_14,-1.3266).
atom_coordinate_z(atom_91_14,0.0000).
atom_symbol(atom_91_14,o).
mass_difference(atom_91_14,0).
charge(atom_91_14,0).
atom_atom_mapping_number(atom_91_14,0).
is_atom(atom_91_15).
atom_number(molecule91,atom_91_15,15).
atom_coordinate_x(atom_91_15,6.9130).
atom_coordinate_y(atom_91_15,-3.9902).
atom_coordinate_z(atom_91_15,0.0000).
atom_symbol(atom_91_15,c).
mass_difference(atom_91_15,0).
charge(atom_91_15,0).
atom_atom_mapping_number(atom_91_15,0).
is_atom(atom_91_16).
atom_number(molecule91,atom_91_16,16).
atom_coordinate_x(atom_91_16,8.0634).
atom_coordinate_y(atom_91_16,-3.3166).
atom_coordinate_z(atom_91_16,0.0000).
atom_symbol(atom_91_16,c).
mass_difference(atom_91_16,0).
charge(atom_91_16,0).
atom_atom_mapping_number(atom_91_16,0).
is_atom(atom_91_17).
atom_number(molecule91,atom_91_17,17).
atom_coordinate_x(atom_91_17,9.2138).
atom_coordinate_y(atom_91_17,-3.9902).
atom_coordinate_z(atom_91_17,0.0000).
atom_symbol(atom_91_17,c).
mass_difference(atom_91_17,0).
charge(atom_91_17,0).
atom_atom_mapping_number(atom_91_17,0).
is_atom(atom_91_18).
atom_number(molecule91,atom_91_18,18).
atom_coordinate_x(atom_91_18,9.2138).
atom_coordinate_y(atom_91_18,-5.3169).
atom_coordinate_z(atom_91_18,0.0000).
atom_symbol(atom_91_18,c).
mass_difference(atom_91_18,0).
charge(atom_91_18,0).
atom_atom_mapping_number(atom_91_18,0).
is_atom(atom_91_19).
atom_number(molecule91,atom_91_19,19).
atom_coordinate_x(atom_91_19,8.0634).
atom_coordinate_y(atom_91_19,-5.9802).
atom_coordinate_z(atom_91_19,0.0000).
atom_symbol(atom_91_19,c).
mass_difference(atom_91_19,0).
charge(atom_91_19,0).
atom_atom_mapping_number(atom_91_19,0).
is_atom(atom_91_20).
atom_number(molecule91,atom_91_20,20).
atom_coordinate_x(atom_91_20,6.9130).
atom_coordinate_y(atom_91_20,-5.3169).
atom_coordinate_z(atom_91_20,0.0000).
atom_symbol(atom_91_20,c).
mass_difference(atom_91_20,0).
charge(atom_91_20,0).
atom_atom_mapping_number(atom_91_20,0).
is_atom(atom_91_21).
atom_number(molecule91,atom_91_21,21).
atom_coordinate_x(atom_91_21,10.3643).
atom_coordinate_y(atom_91_21,-5.9802).
atom_coordinate_z(atom_91_21,0.0000).
atom_symbol(atom_91_21,o).
mass_difference(atom_91_21,0).
charge(atom_91_21,0).
atom_atom_mapping_number(atom_91_21,0).
is_atom(atom_91_22).
atom_number(molecule91,atom_91_22,22).
atom_coordinate_x(atom_91_22,8.0634).
atom_coordinate_y(atom_91_22,-1.9899).
atom_coordinate_z(atom_91_22,0.0000).
atom_symbol(atom_91_22,o).
mass_difference(atom_91_22,0).
charge(atom_91_22,0).
atom_atom_mapping_number(atom_91_22,0).
dsstox_rid(molecule91,22398).
dsstox_cid(molecule91,2398).
dsstox_generic_sid(molecule91,22398).
% conste1c66e1afb7d9a1606be0466a541097eb421c704130a6045a865f61a --> 91_NCTRER_v4b
dsstox_fileid(molecule91,conste1c66e1afb7d9a1606be0466a541097eb421c704130a6045a865f61a).
structure_formula(molecule91,c15h10o7).
structure_molecularweight(molecule91,302.2398).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule91,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule91,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule91,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule91,morin).
% constebc375d5a804916a183f3a1c964caf36dbf3e5f38f43d83a209851d8 --> 480-16-0
testsubstance_casrn(molecule91,constebc375d5a804916a183f3a1c964caf36dbf3e5f38f43d83a209851d8).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule91,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const3631ebd0a7cfd4a377559ee64ce8c3a617adb0a0302ab754e13092be --> 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
structure_chemicalname_iupac(molecule91,const3631ebd0a7cfd4a377559ee64ce8c3a617adb0a0302ab754e13092be).
% conste429532db4b754acd5fe81e021ec9387e7884736fa6478fb313e23e9 --> C1(=C(C(=O)C2=C(O1)C=C(C=C2O)O)O)C3=C(C=C(C=C3)O)O
structure_smiles(molecule91,conste429532db4b754acd5fe81e021ec9387e7884736fa6478fb313e23e9).
% conste429532db4b754acd5fe81e021ec9387e7884736fa6478fb313e23e9 --> C1(=C(C(=O)C2=C(O1)C=C(C=C2O)O)O)C3=C(C=C(C=C3)O)O
structure_parent_smiles(molecule91,conste429532db4b754acd5fe81e021ec9387e7884736fa6478fb313e23e9).
% const8633428666cf1dd6b91866df492ffbd4c4f32d5ca7197722dc228c9c --> InChI=1/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
structure_inchi(molecule91,const8633428666cf1dd6b91866df492ffbd4c4f32d5ca7197722dc228c9c).
% const5f75691de2af715e6b6330ad208d61b2d39ef2e8a781d0684d6d7fd8 --> YXOLAZRVSSWPPT-UHFFFAOYAH
structure_inchikey(molecule91,const5f75691de2af715e6b6330ad208d61b2d39ef2e8a781d0684d6d7fd8).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule91,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule91,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule91,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule91,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule91,0.00081).
log_er_rba(molecule91,-3.09).
mean_er_rba_chemclass(molecule91,0.019).
f1_ring(molecule91,1).
f2_aromaticring(molecule91,1).
f3_phenolicring(molecule91,1).
f4_heteroatom(molecule91,0).
f5_phenol3nphenyl(molecule91,1).
f6_otherkeyfeatures(molecule91,0).
logp(molecule91,1.48).
number_of_atoms(molecule92,20).
number_of_bonds(molecule92,23).
number_of_atom_lists(molecule92,0).
has_binding_with(atom_92_1,atom_92_2).
first_bound_atom(bond2060,atom_92_1).
second_bound_atom(bond2060,atom_92_2).
double_bond(bond2060).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2060).
either_ring_or_chain_topology(bond2060).
unmarked(bond2060).
has_binding_with(atom_92_1,atom_92_5).
first_bound_atom(bond2061,atom_92_1).
second_bound_atom(bond2061,atom_92_5).
single_bond(bond2061).
non_stereo_bond(bond2061).
either_ring_or_chain_topology(bond2061).
unmarked(bond2061).
has_binding_with(atom_92_1,atom_92_18).
first_bound_atom(bond2062,atom_92_1).
second_bound_atom(bond2062,atom_92_18).
single_bond(bond2062).
non_stereo_bond(bond2062).
either_ring_or_chain_topology(bond2062).
unmarked(bond2062).
has_binding_with(atom_92_2,atom_92_3).
first_bound_atom(bond2063,atom_92_2).
second_bound_atom(bond2063,atom_92_3).
single_bond(bond2063).
non_stereo_bond(bond2063).
either_ring_or_chain_topology(bond2063).
unmarked(bond2063).
has_binding_with(atom_92_2,atom_92_11).
first_bound_atom(bond2064,atom_92_2).
second_bound_atom(bond2064,atom_92_11).
single_bond(bond2064).
non_stereo_bond(bond2064).
either_ring_or_chain_topology(bond2064).
unmarked(bond2064).
has_binding_with(atom_92_3,atom_92_4).
first_bound_atom(bond2065,atom_92_3).
second_bound_atom(bond2065,atom_92_4).
single_bond(bond2065).
non_stereo_bond(bond2065).
either_ring_or_chain_topology(bond2065).
unmarked(bond2065).
has_binding_with(atom_92_4,atom_92_5).
first_bound_atom(bond2066,atom_92_4).
second_bound_atom(bond2066,atom_92_5).
double_bond(bond2066).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2066).
either_ring_or_chain_topology(bond2066).
unmarked(bond2066).
has_binding_with(atom_92_4,atom_92_10).
first_bound_atom(bond2067,atom_92_4).
second_bound_atom(bond2067,atom_92_10).
single_bond(bond2067).
non_stereo_bond(bond2067).
either_ring_or_chain_topology(bond2067).
unmarked(bond2067).
has_binding_with(atom_92_5,atom_92_6).
first_bound_atom(bond2068,atom_92_5).
second_bound_atom(bond2068,atom_92_6).
single_bond(bond2068).
non_stereo_bond(bond2068).
either_ring_or_chain_topology(bond2068).
unmarked(bond2068).
has_binding_with(atom_92_6,atom_92_7).
first_bound_atom(bond2069,atom_92_6).
second_bound_atom(bond2069,atom_92_7).
double_bond(bond2069).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2069).
either_ring_or_chain_topology(bond2069).
unmarked(bond2069).
has_binding_with(atom_92_7,atom_92_8).
first_bound_atom(bond2070,atom_92_7).
second_bound_atom(bond2070,atom_92_8).
single_bond(bond2070).
non_stereo_bond(bond2070).
either_ring_or_chain_topology(bond2070).
unmarked(bond2070).
has_binding_with(atom_92_8,atom_92_9).
first_bound_atom(bond2071,atom_92_8).
second_bound_atom(bond2071,atom_92_9).
single_bond(bond2071).
non_stereo_bond(bond2071).
either_ring_or_chain_topology(bond2071).
unmarked(bond2071).
has_binding_with(atom_92_8,atom_92_10).
first_bound_atom(bond2072,atom_92_8).
second_bound_atom(bond2072,atom_92_10).
double_bond(bond2072).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2072).
either_ring_or_chain_topology(bond2072).
unmarked(bond2072).
has_binding_with(atom_92_11,atom_92_12).
first_bound_atom(bond2073,atom_92_11).
second_bound_atom(bond2073,atom_92_12).
single_bond(bond2073).
non_stereo_bond(bond2073).
either_ring_or_chain_topology(bond2073).
unmarked(bond2073).
has_binding_with(atom_92_11,atom_92_16).
first_bound_atom(bond2074,atom_92_11).
second_bound_atom(bond2074,atom_92_16).
double_bond(bond2074).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2074).
either_ring_or_chain_topology(bond2074).
unmarked(bond2074).
has_binding_with(atom_92_12,atom_92_13).
first_bound_atom(bond2075,atom_92_12).
second_bound_atom(bond2075,atom_92_13).
double_bond(bond2075).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2075).
either_ring_or_chain_topology(bond2075).
unmarked(bond2075).
has_binding_with(atom_92_13,atom_92_14).
first_bound_atom(bond2076,atom_92_13).
second_bound_atom(bond2076,atom_92_14).
single_bond(bond2076).
non_stereo_bond(bond2076).
either_ring_or_chain_topology(bond2076).
unmarked(bond2076).
has_binding_with(atom_92_14,atom_92_15).
first_bound_atom(bond2077,atom_92_14).
second_bound_atom(bond2077,atom_92_15).
double_bond(bond2077).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2077).
either_ring_or_chain_topology(bond2077).
unmarked(bond2077).
has_binding_with(atom_92_14,atom_92_20).
first_bound_atom(bond2078,atom_92_14).
second_bound_atom(bond2078,atom_92_20).
single_bond(bond2078).
non_stereo_bond(bond2078).
either_ring_or_chain_topology(bond2078).
unmarked(bond2078).
has_binding_with(atom_92_15,atom_92_16).
first_bound_atom(bond2079,atom_92_15).
second_bound_atom(bond2079,atom_92_16).
single_bond(bond2079).
non_stereo_bond(bond2079).
either_ring_or_chain_topology(bond2079).
unmarked(bond2079).
has_binding_with(atom_92_16,atom_92_17).
first_bound_atom(bond2080,atom_92_16).
second_bound_atom(bond2080,atom_92_17).
single_bond(bond2080).
non_stereo_bond(bond2080).
either_ring_or_chain_topology(bond2080).
unmarked(bond2080).
has_binding_with(atom_92_17,atom_92_18).
first_bound_atom(bond2081,atom_92_17).
second_bound_atom(bond2081,atom_92_18).
single_bond(bond2081).
non_stereo_bond(bond2081).
either_ring_or_chain_topology(bond2081).
unmarked(bond2081).
has_binding_with(atom_92_18,atom_92_19).
first_bound_atom(bond2082,atom_92_18).
second_bound_atom(bond2082,atom_92_19).
double_bond(bond2082).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2082).
either_ring_or_chain_topology(bond2082).
unmarked(bond2082).
is_atom(atom_92_1).
atom_number(molecule92,atom_92_1,1).
atom_coordinate_x(atom_92_1,5.9924).
atom_coordinate_y(atom_92_1,-2.2964).
atom_coordinate_z(atom_92_1,0.0000).
atom_symbol(atom_92_1,c).
mass_difference(atom_92_1,0).
charge(atom_92_1,0).
atom_atom_mapping_number(atom_92_1,0).
is_atom(atom_92_2).
atom_number(molecule92,atom_92_2,2).
atom_coordinate_x(atom_92_2,5.3254).
atom_coordinate_y(atom_92_2,-3.4555).
atom_coordinate_z(atom_92_2,0.0000).
atom_symbol(atom_92_2,c).
mass_difference(atom_92_2,0).
charge(atom_92_2,0).
atom_atom_mapping_number(atom_92_2,0).
is_atom(atom_92_3).
atom_number(molecule92,atom_92_3,3).
atom_coordinate_x(atom_92_3,6.2111).
atom_coordinate_y(atom_92_3,-4.4396).
atom_coordinate_z(atom_92_3,0.0000).
atom_symbol(atom_92_3,o).
mass_difference(atom_92_3,0).
charge(atom_92_3,0).
atom_atom_mapping_number(atom_92_3,0).
is_atom(atom_92_4).
atom_number(molecule92,atom_92_4,4).
atom_coordinate_x(atom_92_4,7.4249).
atom_coordinate_y(atom_92_4,-3.9038).
atom_coordinate_z(atom_92_4,0.0000).
atom_symbol(atom_92_4,c).
mass_difference(atom_92_4,0).
charge(atom_92_4,0).
atom_atom_mapping_number(atom_92_4,0).
is_atom(atom_92_5).
atom_number(molecule92,atom_92_5,5).
atom_coordinate_x(atom_92_5,7.2937).
atom_coordinate_y(atom_92_5,-2.5807).
atom_coordinate_z(atom_92_5,0.0000).
atom_symbol(atom_92_5,c).
mass_difference(atom_92_5,0).
charge(atom_92_5,0).
atom_atom_mapping_number(atom_92_5,0).
is_atom(atom_92_6).
atom_number(molecule92,atom_92_6,6).
atom_coordinate_x(atom_92_6,8.3653).
atom_coordinate_y(atom_92_6,-1.7934).
atom_coordinate_z(atom_92_6,0.0000).
atom_symbol(atom_92_6,c).
mass_difference(atom_92_6,0).
charge(atom_92_6,0).
atom_atom_mapping_number(atom_92_6,0).
is_atom(atom_92_7).
atom_number(molecule92,atom_92_7,7).
atom_coordinate_x(atom_92_7,9.5791).
atom_coordinate_y(atom_92_7,-2.3401).
atom_coordinate_z(atom_92_7,0.0000).
atom_symbol(atom_92_7,c).
mass_difference(atom_92_7,0).
charge(atom_92_7,0).
atom_atom_mapping_number(atom_92_7,0).
is_atom(atom_92_8).
atom_number(molecule92,atom_92_8,8).
atom_coordinate_x(atom_92_8,9.7213).
atom_coordinate_y(atom_92_8,-3.6633).
atom_coordinate_z(atom_92_8,0.0000).
atom_symbol(atom_92_8,c).
mass_difference(atom_92_8,0).
charge(atom_92_8,0).
atom_atom_mapping_number(atom_92_8,0).
is_atom(atom_92_9).
atom_number(molecule92,atom_92_9,9).
atom_coordinate_x(atom_92_9,10.9351).
atom_coordinate_y(atom_92_9,-4.1991).
atom_coordinate_z(atom_92_9,0.0000).
atom_symbol(atom_92_9,o).
mass_difference(atom_92_9,0).
charge(atom_92_9,0).
atom_atom_mapping_number(atom_92_9,0).
is_atom(atom_92_10).
atom_number(molecule92,atom_92_10,10).
atom_coordinate_x(atom_92_10,8.6387).
atom_coordinate_y(atom_92_10,-4.4396).
atom_coordinate_z(atom_92_10,0.0000).
atom_symbol(atom_92_10,c).
mass_difference(atom_92_10,0).
charge(atom_92_10,0).
atom_atom_mapping_number(atom_92_10,0).
is_atom(atom_92_11).
atom_number(molecule92,atom_92_11,11).
atom_coordinate_x(atom_92_11,3.9913).
atom_coordinate_y(atom_92_11,-3.4555).
atom_coordinate_z(atom_92_11,0.0000).
atom_symbol(atom_92_11,c).
mass_difference(atom_92_11,0).
charge(atom_92_11,0).
atom_atom_mapping_number(atom_92_11,0).
is_atom(atom_92_12).
atom_number(molecule92,atom_92_12,12).
atom_coordinate_x(atom_92_12,3.3243).
atom_coordinate_y(atom_92_12,-4.6037).
atom_coordinate_z(atom_92_12,0.0000).
atom_symbol(atom_92_12,c).
mass_difference(atom_92_12,0).
charge(atom_92_12,0).
atom_atom_mapping_number(atom_92_12,0).
is_atom(atom_92_13).
atom_number(molecule92,atom_92_13,13).
atom_coordinate_x(atom_92_13,2.0011).
atom_coordinate_y(atom_92_13,-4.6037).
atom_coordinate_z(atom_92_13,0.0000).
atom_symbol(atom_92_13,c).
mass_difference(atom_92_13,0).
charge(atom_92_13,0).
atom_atom_mapping_number(atom_92_13,0).
is_atom(atom_92_14).
atom_number(molecule92,atom_92_14,14).
atom_coordinate_x(atom_92_14,1.3341).
atom_coordinate_y(atom_92_14,-3.4555).
atom_coordinate_z(atom_92_14,0.0000).
atom_symbol(atom_92_14,c).
mass_difference(atom_92_14,0).
charge(atom_92_14,0).
atom_atom_mapping_number(atom_92_14,0).
is_atom(atom_92_15).
atom_number(molecule92,atom_92_15,15).
atom_coordinate_x(atom_92_15,2.0011).
atom_coordinate_y(atom_92_15,-2.2964).
atom_coordinate_z(atom_92_15,0.0000).
atom_symbol(atom_92_15,c).
mass_difference(atom_92_15,0).
charge(atom_92_15,0).
atom_atom_mapping_number(atom_92_15,0).
is_atom(atom_92_16).
atom_number(molecule92,atom_92_16,16).
atom_coordinate_x(atom_92_16,3.3243).
atom_coordinate_y(atom_92_16,-2.2964).
atom_coordinate_z(atom_92_16,0.0000).
atom_symbol(atom_92_16,c).
mass_difference(atom_92_16,0).
charge(atom_92_16,0).
atom_atom_mapping_number(atom_92_16,0).
is_atom(atom_92_17).
atom_number(molecule92,atom_92_17,17).
atom_coordinate_x(atom_92_17,3.9913).
atom_coordinate_y(atom_92_17,-1.1482).
atom_coordinate_z(atom_92_17,0.0000).
atom_symbol(atom_92_17,o).
mass_difference(atom_92_17,0).
charge(atom_92_17,0).
atom_atom_mapping_number(atom_92_17,0).
is_atom(atom_92_18).
atom_number(molecule92,atom_92_18,18).
atom_coordinate_x(atom_92_18,5.3254).
atom_coordinate_y(atom_92_18,-1.1482).
atom_coordinate_z(atom_92_18,0.0000).
atom_symbol(atom_92_18,c).
mass_difference(atom_92_18,0).
charge(atom_92_18,0).
atom_atom_mapping_number(atom_92_18,0).
is_atom(atom_92_19).
atom_number(molecule92,atom_92_19,19).
atom_coordinate_x(atom_92_19,5.9924).
atom_coordinate_y(atom_92_19,0.0000).
atom_coordinate_z(atom_92_19,0.0000).
atom_symbol(atom_92_19,o).
mass_difference(atom_92_19,0).
charge(atom_92_19,0).
atom_atom_mapping_number(atom_92_19,0).
is_atom(atom_92_20).
atom_number(molecule92,atom_92_20,20).
atom_coordinate_x(atom_92_20,0.0000).
atom_coordinate_y(atom_92_20,-3.4555).
atom_coordinate_z(atom_92_20,0.0000).
atom_symbol(atom_92_20,o).
mass_difference(atom_92_20,0).
charge(atom_92_20,0).
atom_atom_mapping_number(atom_92_20,0).
dsstox_rid(molecule92,22399).
dsstox_cid(molecule92,2399).
dsstox_generic_sid(molecule92,22399).
% const96411c931fcde00f550cd6cf929fe74e6b4e63a438bf1d25f5243f29 --> 92_NCTRER_v4b
dsstox_fileid(molecule92,const96411c931fcde00f550cd6cf929fe74e6b4e63a438bf1d25f5243f29).
structure_formula(molecule92,c15h8o5).
structure_molecularweight(molecule92,268.221).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule92,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule92,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule92,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule92,coumestrol).
% const6ff6654f7b863ea56ba00b0b9523002f41477b363d0517085258d45a --> 479-13-0
testsubstance_casrn(molecule92,const6ff6654f7b863ea56ba00b0b9523002f41477b363d0517085258d45a).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule92,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constd5b1498f0e579bc2d30ed9e628894b9f7a0b25d1555e1318e3037323 --> 3,9-dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
structure_chemicalname_iupac(molecule92,constd5b1498f0e579bc2d30ed9e628894b9f7a0b25d1555e1318e3037323).
% constb9d1dc91f67c7d07a0fb347050f2d3f84c09f6f6d72ff22462de014c --> C12=C(OC3=C1C=CC(O)=C3)C4C=CC(=CC(OC2=O)=4)O
structure_smiles(molecule92,constb9d1dc91f67c7d07a0fb347050f2d3f84c09f6f6d72ff22462de014c).
% constb9d1dc91f67c7d07a0fb347050f2d3f84c09f6f6d72ff22462de014c --> C12=C(OC3=C1C=CC(O)=C3)C4C=CC(=CC(OC2=O)=4)O
structure_parent_smiles(molecule92,constb9d1dc91f67c7d07a0fb347050f2d3f84c09f6f6d72ff22462de014c).
% const64b5f674f4bcb40156f73d26a3c2bc7d14a02fd546c1e713d1fc49ea --> InChI=1/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
structure_inchi(molecule92,const64b5f674f4bcb40156f73d26a3c2bc7d14a02fd546c1e713d1fc49ea).
% const2ec39994fafdda3850e5bdffc1895943cc1929a7d94d0b88c2c8d3e2 --> ZZIALNLLNHEQPJ-UHFFFAOYAN
structure_inchikey(molecule92,const2ec39994fafdda3850e5bdffc1895943cc1929a7d94d0b88c2c8d3e2).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule92,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule92,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule92,rat).
% const5aafbf1eb9e57283304ebfc844e191ce609af6aa644afaf472210abd --> Phytoestrogens Coumestans
chemclass_erb(molecule92,const5aafbf1eb9e57283304ebfc844e191ce609af6aa644afaf472210abd).
er_rba(molecule92,0.891).
log_er_rba(molecule92,-0.05).
mean_er_rba_chemclass(molecule92,0.019).
f1_ring(molecule92,1).
f2_aromaticring(molecule92,1).
f3_phenolicring(molecule92,1).
f4_heteroatom(molecule92,0).
f5_phenol3nphenyl(molecule92,1).
f6_otherkeyfeatures(molecule92,0).
logp(molecule92,1.57).
number_of_atoms(molecule93,23).
number_of_bonds(molecule93,25).
number_of_atom_lists(molecule93,0).
has_binding_with(atom_93_1,atom_93_2).
first_bound_atom(bond2083,atom_93_1).
second_bound_atom(bond2083,atom_93_2).
double_bond(bond2083).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2083).
either_ring_or_chain_topology(bond2083).
unmarked(bond2083).
has_binding_with(atom_93_1,atom_93_7).
first_bound_atom(bond2084,atom_93_1).
second_bound_atom(bond2084,atom_93_7).
single_bond(bond2084).
non_stereo_bond(bond2084).
either_ring_or_chain_topology(bond2084).
unmarked(bond2084).
has_binding_with(atom_93_1,atom_93_15).
first_bound_atom(bond2085,atom_93_1).
second_bound_atom(bond2085,atom_93_15).
single_bond(bond2085).
non_stereo_bond(bond2085).
either_ring_or_chain_topology(bond2085).
unmarked(bond2085).
has_binding_with(atom_93_2,atom_93_3).
first_bound_atom(bond2086,atom_93_2).
second_bound_atom(bond2086,atom_93_3).
single_bond(bond2086).
non_stereo_bond(bond2086).
either_ring_or_chain_topology(bond2086).
unmarked(bond2086).
has_binding_with(atom_93_2,atom_93_14).
first_bound_atom(bond2087,atom_93_2).
second_bound_atom(bond2087,atom_93_14).
single_bond(bond2087).
non_stereo_bond(bond2087).
either_ring_or_chain_topology(bond2087).
unmarked(bond2087).
has_binding_with(atom_93_3,atom_93_4).
first_bound_atom(bond2088,atom_93_3).
second_bound_atom(bond2088,atom_93_4).
double_bond(bond2088).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2088).
either_ring_or_chain_topology(bond2088).
unmarked(bond2088).
has_binding_with(atom_93_3,atom_93_5).
first_bound_atom(bond2089,atom_93_3).
second_bound_atom(bond2089,atom_93_5).
single_bond(bond2089).
non_stereo_bond(bond2089).
either_ring_or_chain_topology(bond2089).
unmarked(bond2089).
has_binding_with(atom_93_5,atom_93_6).
first_bound_atom(bond2090,atom_93_5).
second_bound_atom(bond2090,atom_93_6).
double_bond(bond2090).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2090).
either_ring_or_chain_topology(bond2090).
unmarked(bond2090).
has_binding_with(atom_93_5,atom_93_11).
first_bound_atom(bond2091,atom_93_5).
second_bound_atom(bond2091,atom_93_11).
single_bond(bond2091).
non_stereo_bond(bond2091).
either_ring_or_chain_topology(bond2091).
unmarked(bond2091).
has_binding_with(atom_93_6,atom_93_7).
first_bound_atom(bond2092,atom_93_6).
second_bound_atom(bond2092,atom_93_7).
single_bond(bond2092).
non_stereo_bond(bond2092).
either_ring_or_chain_topology(bond2092).
unmarked(bond2092).
has_binding_with(atom_93_6,atom_93_8).
first_bound_atom(bond2093,atom_93_6).
second_bound_atom(bond2093,atom_93_8).
single_bond(bond2093).
non_stereo_bond(bond2093).
either_ring_or_chain_topology(bond2093).
unmarked(bond2093).
has_binding_with(atom_93_8,atom_93_9).
first_bound_atom(bond2094,atom_93_8).
second_bound_atom(bond2094,atom_93_9).
double_bond(bond2094).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2094).
either_ring_or_chain_topology(bond2094).
unmarked(bond2094).
has_binding_with(atom_93_9,atom_93_10).
first_bound_atom(bond2095,atom_93_9).
second_bound_atom(bond2095,atom_93_10).
single_bond(bond2095).
non_stereo_bond(bond2095).
either_ring_or_chain_topology(bond2095).
unmarked(bond2095).
has_binding_with(atom_93_9,atom_93_13).
first_bound_atom(bond2096,atom_93_9).
second_bound_atom(bond2096,atom_93_13).
single_bond(bond2096).
non_stereo_bond(bond2096).
either_ring_or_chain_topology(bond2096).
unmarked(bond2096).
has_binding_with(atom_93_10,atom_93_11).
first_bound_atom(bond2097,atom_93_10).
second_bound_atom(bond2097,atom_93_11).
double_bond(bond2097).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2097).
either_ring_or_chain_topology(bond2097).
unmarked(bond2097).
has_binding_with(atom_93_11,atom_93_12).
first_bound_atom(bond2098,atom_93_11).
second_bound_atom(bond2098,atom_93_12).
single_bond(bond2098).
non_stereo_bond(bond2098).
either_ring_or_chain_topology(bond2098).
unmarked(bond2098).
has_binding_with(atom_93_15,atom_93_16).
first_bound_atom(bond2099,atom_93_15).
second_bound_atom(bond2099,atom_93_16).
double_bond(bond2099).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2099).
either_ring_or_chain_topology(bond2099).
unmarked(bond2099).
has_binding_with(atom_93_15,atom_93_21).
first_bound_atom(bond2100,atom_93_15).
second_bound_atom(bond2100,atom_93_21).
single_bond(bond2100).
non_stereo_bond(bond2100).
either_ring_or_chain_topology(bond2100).
unmarked(bond2100).
has_binding_with(atom_93_16,atom_93_17).
first_bound_atom(bond2101,atom_93_16).
second_bound_atom(bond2101,atom_93_17).
single_bond(bond2101).
non_stereo_bond(bond2101).
either_ring_or_chain_topology(bond2101).
unmarked(bond2101).
has_binding_with(atom_93_17,atom_93_18).
first_bound_atom(bond2102,atom_93_17).
second_bound_atom(bond2102,atom_93_18).
single_bond(bond2102).
non_stereo_bond(bond2102).
either_ring_or_chain_topology(bond2102).
unmarked(bond2102).
has_binding_with(atom_93_17,atom_93_19).
first_bound_atom(bond2103,atom_93_17).
second_bound_atom(bond2103,atom_93_19).
double_bond(bond2103).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2103).
either_ring_or_chain_topology(bond2103).
unmarked(bond2103).
has_binding_with(atom_93_19,atom_93_20).
first_bound_atom(bond2104,atom_93_19).
second_bound_atom(bond2104,atom_93_20).
single_bond(bond2104).
non_stereo_bond(bond2104).
either_ring_or_chain_topology(bond2104).
unmarked(bond2104).
has_binding_with(atom_93_19,atom_93_23).
first_bound_atom(bond2105,atom_93_19).
second_bound_atom(bond2105,atom_93_23).
single_bond(bond2105).
non_stereo_bond(bond2105).
either_ring_or_chain_topology(bond2105).
unmarked(bond2105).
has_binding_with(atom_93_20,atom_93_21).
first_bound_atom(bond2106,atom_93_20).
second_bound_atom(bond2106,atom_93_21).
double_bond(bond2106).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2106).
either_ring_or_chain_topology(bond2106).
unmarked(bond2106).
has_binding_with(atom_93_20,atom_93_22).
first_bound_atom(bond2107,atom_93_20).
second_bound_atom(bond2107,atom_93_22).
single_bond(bond2107).
non_stereo_bond(bond2107).
either_ring_or_chain_topology(bond2107).
unmarked(bond2107).
is_atom(atom_93_1).
atom_number(molecule93,atom_93_1,1).
atom_coordinate_x(atom_93_1,5.3164).
atom_coordinate_y(atom_93_1,-3.4512).
atom_coordinate_z(atom_93_1,0.0000).
atom_symbol(atom_93_1,c).
mass_difference(atom_93_1,0).
charge(atom_93_1,0).
atom_atom_mapping_number(atom_93_1,0).
is_atom(atom_93_2).
atom_number(molecule93,atom_93_2,2).
atom_coordinate_x(atom_93_2,5.9847).
atom_coordinate_y(atom_93_2,-4.6082).
atom_coordinate_z(atom_93_2,0.0000).
atom_symbol(atom_93_2,c).
mass_difference(atom_93_2,0).
charge(atom_93_2,0).
atom_atom_mapping_number(atom_93_2,0).
is_atom(atom_93_3).
atom_number(molecule93,atom_93_3,3).
atom_coordinate_x(atom_93_3,7.3113).
atom_coordinate_y(atom_93_3,-4.6082).
atom_coordinate_z(atom_93_3,0.0000).
atom_symbol(atom_93_3,c).
mass_difference(atom_93_3,0).
charge(atom_93_3,0).
atom_atom_mapping_number(atom_93_3,0).
is_atom(atom_93_4).
atom_number(molecule93,atom_93_4,4).
atom_coordinate_x(atom_93_4,7.9796).
atom_coordinate_y(atom_93_4,-5.7553).
atom_coordinate_z(atom_93_4,0.0000).
atom_symbol(atom_93_4,o).
mass_difference(atom_93_4,0).
charge(atom_93_4,0).
atom_atom_mapping_number(atom_93_4,0).
is_atom(atom_93_5).
atom_number(molecule93,atom_93_5,5).
atom_coordinate_x(atom_93_5,7.9796).
atom_coordinate_y(atom_93_5,-3.4512).
atom_coordinate_z(atom_93_5,0.0000).
atom_symbol(atom_93_5,c).
mass_difference(atom_93_5,0).
charge(atom_93_5,0).
atom_atom_mapping_number(atom_93_5,0).
is_atom(atom_93_6).
atom_number(molecule93,atom_93_6,6).
atom_coordinate_x(atom_93_6,7.3113).
atom_coordinate_y(atom_93_6,-2.3041).
atom_coordinate_z(atom_93_6,0.0000).
atom_symbol(atom_93_6,c).
mass_difference(atom_93_6,0).
charge(atom_93_6,0).
atom_atom_mapping_number(atom_93_6,0).
is_atom(atom_93_7).
atom_number(molecule93,atom_93_7,7).
atom_coordinate_x(atom_93_7,5.9847).
atom_coordinate_y(atom_93_7,-2.3041).
atom_coordinate_z(atom_93_7,0.0000).
atom_symbol(atom_93_7,o).
mass_difference(atom_93_7,0).
charge(atom_93_7,0).
atom_atom_mapping_number(atom_93_7,0).
is_atom(atom_93_8).
atom_number(molecule93,atom_93_8,8).
atom_coordinate_x(atom_93_8,7.9796).
atom_coordinate_y(atom_93_8,-1.1471).
atom_coordinate_z(atom_93_8,0.0000).
atom_symbol(atom_93_8,c).
mass_difference(atom_93_8,0).
charge(atom_93_8,0).
atom_atom_mapping_number(atom_93_8,0).
is_atom(atom_93_9).
atom_number(molecule93,atom_93_9,9).
atom_coordinate_x(atom_93_9,9.3062).
atom_coordinate_y(atom_93_9,-1.1471).
atom_coordinate_z(atom_93_9,0.0000).
atom_symbol(atom_93_9,c).
mass_difference(atom_93_9,0).
charge(atom_93_9,0).
atom_atom_mapping_number(atom_93_9,0).
is_atom(atom_93_10).
atom_number(molecule93,atom_93_10,10).
atom_coordinate_x(atom_93_10,9.9744).
atom_coordinate_y(atom_93_10,-2.3041).
atom_coordinate_z(atom_93_10,0.0000).
atom_symbol(atom_93_10,c).
mass_difference(atom_93_10,0).
charge(atom_93_10,0).
atom_atom_mapping_number(atom_93_10,0).
is_atom(atom_93_11).
atom_number(molecule93,atom_93_11,11).
atom_coordinate_x(atom_93_11,9.3062).
atom_coordinate_y(atom_93_11,-3.4512).
atom_coordinate_z(atom_93_11,0.0000).
atom_symbol(atom_93_11,c).
mass_difference(atom_93_11,0).
charge(atom_93_11,0).
atom_atom_mapping_number(atom_93_11,0).
is_atom(atom_93_12).
atom_number(molecule93,atom_93_12,12).
atom_coordinate_x(atom_93_12,9.9744).
atom_coordinate_y(atom_93_12,-4.6082).
atom_coordinate_z(atom_93_12,0.0000).
atom_symbol(atom_93_12,o).
mass_difference(atom_93_12,0).
charge(atom_93_12,0).
atom_atom_mapping_number(atom_93_12,0).
is_atom(atom_93_13).
atom_number(molecule93,atom_93_13,13).
atom_coordinate_x(atom_93_13,9.9744).
atom_coordinate_y(atom_93_13,0.0000).
atom_coordinate_z(atom_93_13,0.0000).
atom_symbol(atom_93_13,o).
mass_difference(atom_93_13,0).
charge(atom_93_13,0).
atom_atom_mapping_number(atom_93_13,0).
is_atom(atom_93_14).
atom_number(molecule93,atom_93_14,14).
atom_coordinate_x(atom_93_14,5.3164).
atom_coordinate_y(atom_93_14,-5.7553).
atom_coordinate_z(atom_93_14,0.0000).
atom_symbol(atom_93_14,o).
mass_difference(atom_93_14,0).
charge(atom_93_14,0).
atom_atom_mapping_number(atom_93_14,0).
is_atom(atom_93_15).
atom_number(molecule93,atom_93_15,15).
atom_coordinate_x(atom_93_15,3.9898).
atom_coordinate_y(atom_93_15,-3.4512).
atom_coordinate_z(atom_93_15,0.0000).
atom_symbol(atom_93_15,c).
mass_difference(atom_93_15,0).
charge(atom_93_15,0).
atom_atom_mapping_number(atom_93_15,0).
is_atom(atom_93_16).
atom_number(molecule93,atom_93_16,16).
atom_coordinate_x(atom_93_16,3.3215).
atom_coordinate_y(atom_93_16,-4.6082).
atom_coordinate_z(atom_93_16,0.0000).
atom_symbol(atom_93_16,c).
mass_difference(atom_93_16,0).
charge(atom_93_16,0).
atom_atom_mapping_number(atom_93_16,0).
is_atom(atom_93_17).
atom_number(molecule93,atom_93_17,17).
atom_coordinate_x(atom_93_17,1.9949).
atom_coordinate_y(atom_93_17,-4.6082).
atom_coordinate_z(atom_93_17,0.0000).
atom_symbol(atom_93_17,c).
mass_difference(atom_93_17,0).
charge(atom_93_17,0).
atom_atom_mapping_number(atom_93_17,0).
is_atom(atom_93_18).
atom_number(molecule93,atom_93_18,18).
atom_coordinate_x(atom_93_18,1.3266).
atom_coordinate_y(atom_93_18,-5.7553).
atom_coordinate_z(atom_93_18,0.0000).
atom_symbol(atom_93_18,o).
mass_difference(atom_93_18,0).
charge(atom_93_18,0).
atom_atom_mapping_number(atom_93_18,0).
is_atom(atom_93_19).
atom_number(molecule93,atom_93_19,19).
atom_coordinate_x(atom_93_19,1.3266).
atom_coordinate_y(atom_93_19,-3.4512).
atom_coordinate_z(atom_93_19,0.0000).
atom_symbol(atom_93_19,c).
mass_difference(atom_93_19,0).
charge(atom_93_19,0).
atom_atom_mapping_number(atom_93_19,0).
is_atom(atom_93_20).
atom_number(molecule93,atom_93_20,20).
atom_coordinate_x(atom_93_20,1.9949).
atom_coordinate_y(atom_93_20,-2.3041).
atom_coordinate_z(atom_93_20,0.0000).
atom_symbol(atom_93_20,c).
mass_difference(atom_93_20,0).
charge(atom_93_20,0).
atom_atom_mapping_number(atom_93_20,0).
is_atom(atom_93_21).
atom_number(molecule93,atom_93_21,21).
atom_coordinate_x(atom_93_21,3.3215).
atom_coordinate_y(atom_93_21,-2.3041).
atom_coordinate_z(atom_93_21,0.0000).
atom_symbol(atom_93_21,c).
mass_difference(atom_93_21,0).
charge(atom_93_21,0).
atom_atom_mapping_number(atom_93_21,0).
is_atom(atom_93_22).
atom_number(molecule93,atom_93_22,22).
atom_coordinate_x(atom_93_22,1.3266).
atom_coordinate_y(atom_93_22,-1.1471).
atom_coordinate_z(atom_93_22,0.0000).
atom_symbol(atom_93_22,o).
mass_difference(atom_93_22,0).
charge(atom_93_22,0).
atom_atom_mapping_number(atom_93_22,0).
is_atom(atom_93_23).
atom_number(molecule93,atom_93_23,23).
atom_coordinate_x(atom_93_23,0.0000).
atom_coordinate_y(atom_93_23,-3.4512).
atom_coordinate_z(atom_93_23,0.0000).
atom_symbol(atom_93_23,o).
mass_difference(atom_93_23,0).
charge(atom_93_23,0).
atom_atom_mapping_number(atom_93_23,0).
dsstox_rid(molecule93,22400).
dsstox_cid(molecule93,2400).
dsstox_generic_sid(molecule93,22400).
% constd7e6e8c1d0289d872785eb7c0aa857ee368078cae3e62c6785b204c9 --> 93_NCTRER_v4b
dsstox_fileid(molecule93,constd7e6e8c1d0289d872785eb7c0aa857ee368078cae3e62c6785b204c9).
structure_formula(molecule93,c15h10o8).
structure_molecularweight(molecule93,318.2392).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule93,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule93,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule93,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule93,myricetin).
% constb66c042b783d0d13fa2bf4b255719ab312ce1aa234cc07143c9490a8 --> 529-44-2
testsubstance_casrn(molecule93,constb66c042b783d0d13fa2bf4b255719ab312ce1aa234cc07143c9490a8).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule93,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constceaa6e4781d4649d2700859c8f467b6a02021699d0658b72d42b1209 --> 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one
structure_chemicalname_iupac(molecule93,constceaa6e4781d4649d2700859c8f467b6a02021699d0658b72d42b1209).
% const726c942ae6f24f417e4efa31c88f6b0fedc1cc829e85b631282d5f2f --> C1(=C(C(=O)C2=C(O1)C=C(C=C2O)O)O)C3=CC(O)=C(C(=C3)O)O
structure_smiles(molecule93,const726c942ae6f24f417e4efa31c88f6b0fedc1cc829e85b631282d5f2f).
% const726c942ae6f24f417e4efa31c88f6b0fedc1cc829e85b631282d5f2f --> C1(=C(C(=O)C2=C(O1)C=C(C=C2O)O)O)C3=CC(O)=C(C(=C3)O)O
structure_parent_smiles(molecule93,const726c942ae6f24f417e4efa31c88f6b0fedc1cc829e85b631282d5f2f).
% const0408c7e0587c95f06c4741a8c3ca852504204a05d6b992c3f41bb22f --> InChI=1/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
structure_inchi(molecule93,const0408c7e0587c95f06c4741a8c3ca852504204a05d6b992c3f41bb22f).
% const55669d2cd738d19034cc67ec2a10d4e7cd56ce8a9f1aa139c58166cc --> IKMDFBPHZNJCSN-UHFFFAOYAK
structure_inchikey(molecule93,const55669d2cd738d19034cc67ec2a10d4e7cd56ce8a9f1aa139c58166cc).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule93,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule93,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule93,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule93,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule93,0.00177).
log_er_rba(molecule93,-2.75).
mean_er_rba_chemclass(molecule93,0.019).
f1_ring(molecule93,1).
f2_aromaticring(molecule93,1).
f3_phenolicring(molecule93,1).
f4_heteroatom(molecule93,0).
f5_phenol3nphenyl(molecule93,1).
f6_otherkeyfeatures(molecule93,0).
logp(molecule93,1.42).
number_of_atoms(molecule94,32).
number_of_bonds(molecule94,35).
number_of_atom_lists(molecule94,0).
has_binding_with(atom_94_1,atom_94_4).
first_bound_atom(bond2108,atom_94_1).
second_bound_atom(bond2108,atom_94_4).
single_bond(bond2108).
non_stereo_bond(bond2108).
either_ring_or_chain_topology(bond2108).
unmarked(bond2108).
has_binding_with(atom_94_1,atom_94_7).
first_bound_atom(bond2109,atom_94_1).
second_bound_atom(bond2109,atom_94_7).
single_bond(bond2109).
non_stereo_bond(bond2109).
either_ring_or_chain_topology(bond2109).
unmarked(bond2109).
has_binding_with(atom_94_1,atom_94_9).
first_bound_atom(bond2110,atom_94_1).
second_bound_atom(bond2110,atom_94_9).
single_bond(bond2110).
non_stereo_bond(bond2110).
either_ring_or_chain_topology(bond2110).
unmarked(bond2110).
has_binding_with(atom_94_1,atom_94_17).
first_bound_atom(bond2111,atom_94_1).
second_bound_atom(bond2111,atom_94_17).
single_bond(bond2111).
single_bond_up_stereochemistry(bond2111).
either_ring_or_chain_topology(bond2111).
unmarked(bond2111).
has_binding_with(atom_94_2,atom_94_5).
first_bound_atom(bond2112,atom_94_2).
second_bound_atom(bond2112,atom_94_5).
single_bond(bond2112).
non_stereo_bond(bond2112).
either_ring_or_chain_topology(bond2112).
unmarked(bond2112).
has_binding_with(atom_94_2,atom_94_3).
first_bound_atom(bond2113,atom_94_2).
second_bound_atom(bond2113,atom_94_3).
single_bond(bond2113).
non_stereo_bond(bond2113).
either_ring_or_chain_topology(bond2113).
unmarked(bond2113).
has_binding_with(atom_94_2,atom_94_13).
first_bound_atom(bond2114,atom_94_2).
second_bound_atom(bond2114,atom_94_13).
single_bond(bond2114).
non_stereo_bond(bond2114).
either_ring_or_chain_topology(bond2114).
unmarked(bond2114).
has_binding_with(atom_94_2,atom_94_20).
first_bound_atom(bond2115,atom_94_2).
second_bound_atom(bond2115,atom_94_20).
single_bond(bond2115).
single_bond_up_stereochemistry(bond2115).
either_ring_or_chain_topology(bond2115).
unmarked(bond2115).
has_binding_with(atom_94_3,atom_94_15).
first_bound_atom(bond2116,atom_94_3).
second_bound_atom(bond2116,atom_94_15).
single_bond(bond2116).
non_stereo_bond(bond2116).
either_ring_or_chain_topology(bond2116).
unmarked(bond2116).
has_binding_with(atom_94_3,atom_94_8).
first_bound_atom(bond2117,atom_94_3).
second_bound_atom(bond2117,atom_94_8).
double_bond(bond2117).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2117).
either_ring_or_chain_topology(bond2117).
unmarked(bond2117).
has_binding_with(atom_94_4,atom_94_6).
first_bound_atom(bond2118,atom_94_4).
second_bound_atom(bond2118,atom_94_6).
single_bond(bond2118).
non_stereo_bond(bond2118).
either_ring_or_chain_topology(bond2118).
unmarked(bond2118).
has_binding_with(atom_94_4,atom_94_12).
first_bound_atom(bond2119,atom_94_4).
second_bound_atom(bond2119,atom_94_12).
single_bond(bond2119).
non_stereo_bond(bond2119).
either_ring_or_chain_topology(bond2119).
unmarked(bond2119).
has_binding_with(atom_94_4,atom_94_31).
first_bound_atom(bond2120,atom_94_4).
second_bound_atom(bond2120,atom_94_31).
single_bond(bond2120).
single_bond_down_stereochemistry(bond2120).
either_ring_or_chain_topology(bond2120).
unmarked(bond2120).
has_binding_with(atom_94_5,atom_94_11).
first_bound_atom(bond2121,atom_94_5).
second_bound_atom(bond2121,atom_94_11).
single_bond(bond2121).
non_stereo_bond(bond2121).
either_ring_or_chain_topology(bond2121).
unmarked(bond2121).
has_binding_with(atom_94_5,atom_94_6).
first_bound_atom(bond2122,atom_94_5).
second_bound_atom(bond2122,atom_94_6).
single_bond(bond2122).
non_stereo_bond(bond2122).
either_ring_or_chain_topology(bond2122).
unmarked(bond2122).
has_binding_with(atom_94_5,atom_94_29).
first_bound_atom(bond2123,atom_94_5).
second_bound_atom(bond2123,atom_94_29).
single_bond(bond2123).
single_bond_down_stereochemistry(bond2123).
either_ring_or_chain_topology(bond2123).
unmarked(bond2123).
has_binding_with(atom_94_6,atom_94_10).
first_bound_atom(bond2124,atom_94_6).
second_bound_atom(bond2124,atom_94_10).
single_bond(bond2124).
non_stereo_bond(bond2124).
either_ring_or_chain_topology(bond2124).
unmarked(bond2124).
has_binding_with(atom_94_6,atom_94_30).
first_bound_atom(bond2125,atom_94_6).
second_bound_atom(bond2125,atom_94_30).
single_bond(bond2125).
single_bond_up_stereochemistry(bond2125).
either_ring_or_chain_topology(bond2125).
unmarked(bond2125).
has_binding_with(atom_94_7,atom_94_14).
first_bound_atom(bond2126,atom_94_7).
second_bound_atom(bond2126,atom_94_14).
single_bond(bond2126).
non_stereo_bond(bond2126).
either_ring_or_chain_topology(bond2126).
unmarked(bond2126).
has_binding_with(atom_94_7,atom_94_16).
first_bound_atom(bond2127,atom_94_7).
second_bound_atom(bond2127,atom_94_16).
single_bond(bond2127).
non_stereo_bond(bond2127).
either_ring_or_chain_topology(bond2127).
unmarked(bond2127).
has_binding_with(atom_94_7,atom_94_32).
first_bound_atom(bond2128,atom_94_7).
second_bound_atom(bond2128,atom_94_32).
single_bond(bond2128).
single_bond_down_stereochemistry(bond2128).
either_ring_or_chain_topology(bond2128).
unmarked(bond2128).
has_binding_with(atom_94_8,atom_94_10).
first_bound_atom(bond2129,atom_94_8).
second_bound_atom(bond2129,atom_94_10).
single_bond(bond2129).
non_stereo_bond(bond2129).
either_ring_or_chain_topology(bond2129).
unmarked(bond2129).
has_binding_with(atom_94_9,atom_94_11).
first_bound_atom(bond2130,atom_94_9).
second_bound_atom(bond2130,atom_94_11).
single_bond(bond2130).
non_stereo_bond(bond2130).
either_ring_or_chain_topology(bond2130).
unmarked(bond2130).
has_binding_with(atom_94_12,atom_94_14).
first_bound_atom(bond2131,atom_94_12).
second_bound_atom(bond2131,atom_94_14).
single_bond(bond2131).
non_stereo_bond(bond2131).
either_ring_or_chain_topology(bond2131).
unmarked(bond2131).
has_binding_with(atom_94_13,atom_94_18).
first_bound_atom(bond2132,atom_94_13).
second_bound_atom(bond2132,atom_94_18).
single_bond(bond2132).
non_stereo_bond(bond2132).
either_ring_or_chain_topology(bond2132).
unmarked(bond2132).
has_binding_with(atom_94_15,atom_94_19).
first_bound_atom(bond2133,atom_94_15).
second_bound_atom(bond2133,atom_94_19).
single_bond(bond2133).
non_stereo_bond(bond2133).
either_ring_or_chain_topology(bond2133).
unmarked(bond2133).
has_binding_with(atom_94_16,atom_94_23).
first_bound_atom(bond2134,atom_94_16).
second_bound_atom(bond2134,atom_94_23).
single_bond(bond2134).
non_stereo_bond(bond2134).
either_ring_or_chain_topology(bond2134).
unmarked(bond2134).
has_binding_with(atom_94_16,atom_94_24).
first_bound_atom(bond2135,atom_94_16).
second_bound_atom(bond2135,atom_94_24).
single_bond(bond2135).
single_bond_down_stereochemistry(bond2135).
either_ring_or_chain_topology(bond2135).
unmarked(bond2135).
has_binding_with(atom_94_18,atom_94_19).
first_bound_atom(bond2136,atom_94_18).
second_bound_atom(bond2136,atom_94_19).
single_bond(bond2136).
non_stereo_bond(bond2136).
either_ring_or_chain_topology(bond2136).
unmarked(bond2136).
has_binding_with(atom_94_19,atom_94_21).
first_bound_atom(bond2137,atom_94_19).
second_bound_atom(bond2137,atom_94_21).
single_bond(bond2137).
single_bond_up_stereochemistry(bond2137).
either_ring_or_chain_topology(bond2137).
unmarked(bond2137).
has_binding_with(atom_94_22,atom_94_23).
first_bound_atom(bond2138,atom_94_22).
second_bound_atom(bond2138,atom_94_23).
single_bond(bond2138).
non_stereo_bond(bond2138).
either_ring_or_chain_topology(bond2138).
unmarked(bond2138).
has_binding_with(atom_94_22,atom_94_25).
first_bound_atom(bond2139,atom_94_22).
second_bound_atom(bond2139,atom_94_25).
single_bond(bond2139).
non_stereo_bond(bond2139).
either_ring_or_chain_topology(bond2139).
unmarked(bond2139).
has_binding_with(atom_94_25,atom_94_26).
first_bound_atom(bond2140,atom_94_25).
second_bound_atom(bond2140,atom_94_26).
single_bond(bond2140).
non_stereo_bond(bond2140).
either_ring_or_chain_topology(bond2140).
unmarked(bond2140).
has_binding_with(atom_94_26,atom_94_27).
first_bound_atom(bond2141,atom_94_26).
second_bound_atom(bond2141,atom_94_27).
single_bond(bond2141).
non_stereo_bond(bond2141).
either_ring_or_chain_topology(bond2141).
unmarked(bond2141).
has_binding_with(atom_94_26,atom_94_28).
first_bound_atom(bond2142,atom_94_26).
second_bound_atom(bond2142,atom_94_28).
single_bond(bond2142).
non_stereo_bond(bond2142).
either_ring_or_chain_topology(bond2142).
unmarked(bond2142).
is_atom(atom_94_1).
atom_number(molecule94,atom_94_1,1).
atom_coordinate_x(atom_94_1,6.9177).
atom_coordinate_y(atom_94_1,-2.5143).
atom_coordinate_z(atom_94_1,0.0000).
atom_symbol(atom_94_1,c).
mass_difference(atom_94_1,0).
charge(atom_94_1,0).
atom_atom_mapping_number(atom_94_1,0).
is_atom(atom_94_2).
atom_number(molecule94,atom_94_2,2).
atom_coordinate_x(atom_94_2,3.4727).
atom_coordinate_y(atom_94_2,-4.4729).
atom_coordinate_z(atom_94_2,0.0000).
atom_symbol(atom_94_2,c).
mass_difference(atom_94_2,0).
charge(atom_94_2,0).
atom_atom_mapping_number(atom_94_2,0).
is_atom(atom_94_3).
atom_number(molecule94,atom_94_3,3).
atom_coordinate_x(atom_94_3,3.4727).
atom_coordinate_y(atom_94_3,-5.8064).
atom_coordinate_z(atom_94_3,0.0000).
atom_symbol(atom_94_3,c).
mass_difference(atom_94_3,0).
charge(atom_94_3,0).
atom_atom_mapping_number(atom_94_3,0).
is_atom(atom_94_4).
atom_number(molecule94,atom_94_4,4).
atom_coordinate_x(atom_94_4,6.9177).
atom_coordinate_y(atom_94_4,-3.8339).
atom_coordinate_z(atom_94_4,0.0000).
atom_symbol(atom_94_4,c).
mass_difference(atom_94_4,0).
charge(atom_94_4,0).
atom_atom_mapping_number(atom_94_4,0).
is_atom(atom_94_5).
atom_number(molecule94,atom_94_5,5).
atom_coordinate_x(atom_94_5,4.6257).
atom_coordinate_y(atom_94_5,-3.8339).
atom_coordinate_z(atom_94_5,0.0000).
atom_symbol(atom_94_5,c).
mass_difference(atom_94_5,0).
charge(atom_94_5,0).
atom_atom_mapping_number(atom_94_5,0).
is_atom(atom_94_6).
atom_number(molecule94,atom_94_6,6).
atom_coordinate_x(atom_94_6,5.7786).
atom_coordinate_y(atom_94_6,-4.4729).
atom_coordinate_z(atom_94_6,0.0000).
atom_symbol(atom_94_6,c).
mass_difference(atom_94_6,0).
charge(atom_94_6,0).
atom_atom_mapping_number(atom_94_6,0).
is_atom(atom_94_7).
atom_number(molecule94,atom_94_7,7).
atom_coordinate_x(atom_94_7,8.1679).
atom_coordinate_y(atom_94_7,-2.0975).
atom_coordinate_z(atom_94_7,0.0000).
atom_symbol(atom_94_7,c).
mass_difference(atom_94_7,0).
charge(atom_94_7,0).
atom_atom_mapping_number(atom_94_7,0).
is_atom(atom_94_8).
atom_number(molecule94,atom_94_8,8).
atom_coordinate_x(atom_94_8,4.6257).
atom_coordinate_y(atom_94_8,-6.4593).
atom_coordinate_z(atom_94_8,0.0000).
atom_symbol(atom_94_8,c).
mass_difference(atom_94_8,0).
charge(atom_94_8,0).
atom_atom_mapping_number(atom_94_8,0).
is_atom(atom_94_9).
atom_number(molecule94,atom_94_9,9).
atom_coordinate_x(atom_94_9,5.7786).
atom_coordinate_y(atom_94_9,-1.8197).
atom_coordinate_z(atom_94_9,0.0000).
atom_symbol(atom_94_9,c).
mass_difference(atom_94_9,0).
charge(atom_94_9,0).
atom_atom_mapping_number(atom_94_9,0).
is_atom(atom_94_10).
atom_number(molecule94,atom_94_10,10).
atom_coordinate_x(atom_94_10,5.7786).
atom_coordinate_y(atom_94_10,-5.8064).
atom_coordinate_z(atom_94_10,0.0000).
atom_symbol(atom_94_10,c).
mass_difference(atom_94_10,0).
charge(atom_94_10,0).
atom_atom_mapping_number(atom_94_10,0).
is_atom(atom_94_11).
atom_number(molecule94,atom_94_11,11).
atom_coordinate_x(atom_94_11,4.6257).
atom_coordinate_y(atom_94_11,-2.5143).
atom_coordinate_z(atom_94_11,0.0000).
atom_symbol(atom_94_11,c).
mass_difference(atom_94_11,0).
charge(atom_94_11,0).
atom_atom_mapping_number(atom_94_11,0).
is_atom(atom_94_12).
atom_number(molecule94,atom_94_12,12).
atom_coordinate_x(atom_94_12,8.1679).
atom_coordinate_y(atom_94_12,-4.1951).
atom_coordinate_z(atom_94_12,0.0000).
atom_symbol(atom_94_12,c).
mass_difference(atom_94_12,0).
charge(atom_94_12,0).
atom_atom_mapping_number(atom_94_12,0).
is_atom(atom_94_13).
atom_number(molecule94,atom_94_13,13).
atom_coordinate_x(atom_94_13,2.3198).
atom_coordinate_y(atom_94_13,-3.8339).
atom_coordinate_z(atom_94_13,0.0000).
atom_symbol(atom_94_13,c).
mass_difference(atom_94_13,0).
charge(atom_94_13,0).
atom_atom_mapping_number(atom_94_13,0).
is_atom(atom_94_14).
atom_number(molecule94,atom_94_14,14).
atom_coordinate_x(atom_94_14,8.9458).
atom_coordinate_y(atom_94_14,-3.1532).
atom_coordinate_z(atom_94_14,0.0000).
atom_symbol(atom_94_14,c).
mass_difference(atom_94_14,0).
charge(atom_94_14,0).
atom_atom_mapping_number(atom_94_14,0).
is_atom(atom_94_15).
atom_number(molecule94,atom_94_15,15).
atom_coordinate_x(atom_94_15,2.3198).
atom_coordinate_y(atom_94_15,-6.4593).
atom_coordinate_z(atom_94_15,0.0000).
atom_symbol(atom_94_15,c).
mass_difference(atom_94_15,0).
charge(atom_94_15,0).
atom_atom_mapping_number(atom_94_15,0).
is_atom(atom_94_16).
atom_number(molecule94,atom_94_16,16).
atom_coordinate_x(atom_94_16,8.1679).
atom_coordinate_y(atom_94_16,-0.7779).
atom_coordinate_z(atom_94_16,0.0000).
atom_symbol(atom_94_16,c).
mass_difference(atom_94_16,0).
charge(atom_94_16,0).
atom_atom_mapping_number(atom_94_16,0).
is_atom(atom_94_17).
atom_number(molecule94,atom_94_17,17).
atom_coordinate_x(atom_94_17,6.9177).
atom_coordinate_y(atom_94_17,-1.1668).
atom_coordinate_z(atom_94_17,0.0000).
atom_symbol(atom_94_17,c).
mass_difference(atom_94_17,0).
charge(atom_94_17,0).
atom_atom_mapping_number(atom_94_17,0).
is_atom(atom_94_18).
atom_number(molecule94,atom_94_18,18).
atom_coordinate_x(atom_94_18,1.1668).
atom_coordinate_y(atom_94_18,-4.4729).
atom_coordinate_z(atom_94_18,0.0000).
atom_symbol(atom_94_18,c).
mass_difference(atom_94_18,0).
charge(atom_94_18,0).
atom_atom_mapping_number(atom_94_18,0).
is_atom(atom_94_19).
atom_number(molecule94,atom_94_19,19).
atom_coordinate_x(atom_94_19,1.1668).
atom_coordinate_y(atom_94_19,-5.8064).
atom_coordinate_z(atom_94_19,0.0000).
atom_symbol(atom_94_19,c).
mass_difference(atom_94_19,0).
charge(atom_94_19,0).
atom_atom_mapping_number(atom_94_19,0).
is_atom(atom_94_20).
atom_number(molecule94,atom_94_20,20).
atom_coordinate_x(atom_94_20,3.4727).
atom_coordinate_y(atom_94_20,-3.1532).
atom_coordinate_z(atom_94_20,0.0000).
atom_symbol(atom_94_20,c).
mass_difference(atom_94_20,0).
charge(atom_94_20,0).
atom_atom_mapping_number(atom_94_20,0).
is_atom(atom_94_21).
atom_number(molecule94,atom_94_21,21).
atom_coordinate_x(atom_94_21,0.0000).
atom_coordinate_y(atom_94_21,-6.4732).
atom_coordinate_z(atom_94_21,0.0000).
atom_symbol(atom_94_21,o).
mass_difference(atom_94_21,0).
charge(atom_94_21,0).
atom_atom_mapping_number(atom_94_21,0).
is_atom(atom_94_22).
atom_number(molecule94,atom_94_22,22).
atom_coordinate_x(atom_94_22,10.4460).
atom_coordinate_y(atom_94_22,-0.7640).
atom_coordinate_z(atom_94_22,0.0000).
atom_symbol(atom_94_22,c).
mass_difference(atom_94_22,0).
charge(atom_94_22,0).
atom_atom_mapping_number(atom_94_22,0).
is_atom(atom_94_23).
atom_number(molecule94,atom_94_23,23).
atom_coordinate_x(atom_94_23,9.2791).
atom_coordinate_y(atom_94_23,-0.0972).
atom_coordinate_z(atom_94_23,0.0000).
atom_symbol(atom_94_23,c).
mass_difference(atom_94_23,0).
charge(atom_94_23,0).
atom_atom_mapping_number(atom_94_23,0).
is_atom(atom_94_24).
atom_number(molecule94,atom_94_24,24).
atom_coordinate_x(atom_94_24,6.9871).
atom_coordinate_y(atom_94_24,-0.1667).
atom_coordinate_z(atom_94_24,0.0000).
atom_symbol(atom_94_24,c).
mass_difference(atom_94_24,0).
charge(atom_94_24,0).
atom_atom_mapping_number(atom_94_24,0).
is_atom(atom_94_25).
atom_number(molecule94,atom_94_25,25).
atom_coordinate_x(atom_94_25,11.5850).
atom_coordinate_y(atom_94_25,-0.0417).
atom_coordinate_z(atom_94_25,0.0000).
atom_symbol(atom_94_25,c).
mass_difference(atom_94_25,0).
charge(atom_94_25,0).
atom_atom_mapping_number(atom_94_25,0).
is_atom(atom_94_26).
atom_number(molecule94,atom_94_26,26).
atom_coordinate_x(atom_94_26,12.7519).
atom_coordinate_y(atom_94_26,-0.7223).
atom_coordinate_z(atom_94_26,0.0000).
atom_symbol(atom_94_26,c).
mass_difference(atom_94_26,0).
charge(atom_94_26,0).
atom_atom_mapping_number(atom_94_26,0).
is_atom(atom_94_27).
atom_number(molecule94,atom_94_27,27).
atom_coordinate_x(atom_94_27,13.8909).
atom_coordinate_y(atom_94_27,0.0000).
atom_coordinate_z(atom_94_27,0.0000).
atom_symbol(atom_94_27,c).
mass_difference(atom_94_27,0).
charge(atom_94_27,0).
atom_atom_mapping_number(atom_94_27,0).
is_atom(atom_94_28).
atom_number(molecule94,atom_94_28,28).
atom_coordinate_x(atom_94_28,12.7797).
atom_coordinate_y(atom_94_28,-2.1670).
atom_coordinate_z(atom_94_28,0.0000).
atom_symbol(atom_94_28,c).
mass_difference(atom_94_28,0).
charge(atom_94_28,0).
atom_atom_mapping_number(atom_94_28,0).
is_atom(atom_94_29).
atom_number(molecule94,atom_94_29,29).
atom_coordinate_x(atom_94_29,4.6257).
atom_coordinate_y(atom_94_29,-5.1674).
atom_coordinate_z(atom_94_29,0.0000).
atom_symbol(atom_94_29,h).
mass_difference(atom_94_29,0).
charge(atom_94_29,0).
atom_atom_mapping_number(atom_94_29,0).
is_atom(atom_94_30).
atom_number(molecule94,atom_94_30,30).
atom_coordinate_x(atom_94_30,5.7786).
atom_coordinate_y(atom_94_30,-3.1532).
atom_coordinate_z(atom_94_30,0.0000).
atom_symbol(atom_94_30,h).
mass_difference(atom_94_30,0).
charge(atom_94_30,0).
atom_atom_mapping_number(atom_94_30,0).
is_atom(atom_94_31).
atom_number(molecule94,atom_94_31,31).
atom_coordinate_x(atom_94_31,6.9177).
atom_coordinate_y(atom_94_31,-5.1674).
atom_coordinate_z(atom_94_31,0.0000).
atom_symbol(atom_94_31,h).
mass_difference(atom_94_31,0).
charge(atom_94_31,0).
atom_atom_mapping_number(atom_94_31,0).
is_atom(atom_94_32).
atom_number(molecule94,atom_94_32,32).
atom_coordinate_x(atom_94_32,8.1679).
atom_coordinate_y(atom_94_32,-3.4311).
atom_coordinate_z(atom_94_32,0.0000).
atom_symbol(atom_94_32,h).
mass_difference(atom_94_32,0).
charge(atom_94_32,0).
atom_atom_mapping_number(atom_94_32,0).
dsstox_rid(molecule94,22401).
dsstox_cid(molecule94,2401).
dsstox_generic_sid(molecule94,22401).
% const176b91417461aebab3d45b3de3cd7d3ef51c62c63e49820a10de0128 --> 94_NCTRER_v4b
dsstox_fileid(molecule94,const176b91417461aebab3d45b3de3cd7d3ef51c62c63e49820a10de0128).
structure_formula(molecule94,c27h46o).
structure_molecularweight(molecule94,386.6535).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule94,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule94,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule94,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule94,cholesterol).
% consta6a3becb8c9653550540671e7ea2c4d7f528d9f973505951a78a19a4 --> 57-88-5
testsubstance_casrn(molecule94,consta6a3becb8c9653550540671e7ea2c4d7f528d9f973505951a78a19a4).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule94,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule94,stereochem).
% const0d4f76bcbaf68ae64ba65e589c15fe242fda2a856deb99a5e8733432 --> (3beta)-cholest-5-en-3-ol
structure_chemicalname_iupac(molecule94,const0d4f76bcbaf68ae64ba65e589c15fe242fda2a856deb99a5e8733432).
% const57e646e9eb9b0753d571bec2d104d487aafd59492c0ade2b73e6249c --> O[C@@H]4CC([C@@](CC4)(C)[C@]([H])2CC3)=CC[C@@]2([H])[C@@]1([H])[C@@]3(C)[C@]([C@H](C)CCCC(C)C)([H])CC1
structure_smiles(molecule94,const57e646e9eb9b0753d571bec2d104d487aafd59492c0ade2b73e6249c).
% const57e646e9eb9b0753d571bec2d104d487aafd59492c0ade2b73e6249c --> O[C@@H]4CC([C@@](CC4)(C)[C@]([H])2CC3)=CC[C@@]2([H])[C@@]1([H])[C@@]3(C)[C@]([C@H](C)CCCC(C)C)([H])CC1
structure_parent_smiles(molecule94,const57e646e9eb9b0753d571bec2d104d487aafd59492c0ade2b73e6249c).
% constb17cb9505c799f36a26a3ebb12d4bfb6057a9954ec62ca1942e39ce0 --> InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
structure_inchi(molecule94,constb17cb9505c799f36a26a3ebb12d4bfb6057a9954ec62ca1942e39ce0).
% const3f528f0e5c7a060acd10abc17a5afbc9b397c579c6776e6d1a8e0dde --> HVYWMOMLDIMFJA-DPAQBDIFBB
structure_inchikey(molecule94,const3f528f0e5c7a060acd10abc17a5afbc9b397c579c6776e6d1a8e0dde).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule94,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule94,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule94,rat).
% constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430 --> Steroids Without aromatic A ring
chemclass_erb(molecule94,constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430).
er_rba(molecule94,0).
log_er_rba(molecule94,-10000).
mean_er_rba_chemclass(molecule94,1.24).
f1_ring(molecule94,1).
f2_aromaticring(molecule94,0).
f3_phenolicring(molecule94,0).
f4_heteroatom(molecule94,1).
f5_phenol3nphenyl(molecule94,0).
f6_otherkeyfeatures(molecule94,1).
logp(molecule94,8.74).
% constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b --> structure modified v4b
note_nctrer(molecule94,constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b).
number_of_atoms(molecule95,23).
number_of_bonds(molecule95,24).
number_of_atom_lists(molecule95,0).
has_binding_with(atom_95_1,atom_95_14).
first_bound_atom(bond2143,atom_95_1).
second_bound_atom(bond2143,atom_95_14).
double_bond(bond2143).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2143).
either_ring_or_chain_topology(bond2143).
unmarked(bond2143).
has_binding_with(atom_95_2,atom_95_4).
first_bound_atom(bond2144,atom_95_2).
second_bound_atom(bond2144,atom_95_4).
single_bond(bond2144).
non_stereo_bond(bond2144).
either_ring_or_chain_topology(bond2144).
unmarked(bond2144).
has_binding_with(atom_95_2,atom_95_10).
first_bound_atom(bond2145,atom_95_2).
second_bound_atom(bond2145,atom_95_10).
single_bond(bond2145).
non_stereo_bond(bond2145).
either_ring_or_chain_topology(bond2145).
unmarked(bond2145).
has_binding_with(atom_95_3,atom_95_5).
first_bound_atom(bond2146,atom_95_3).
second_bound_atom(bond2146,atom_95_5).
single_bond(bond2146).
non_stereo_bond(bond2146).
either_ring_or_chain_topology(bond2146).
unmarked(bond2146).
has_binding_with(atom_95_3,atom_95_11).
first_bound_atom(bond2147,atom_95_3).
second_bound_atom(bond2147,atom_95_11).
single_bond(bond2147).
non_stereo_bond(bond2147).
either_ring_or_chain_topology(bond2147).
unmarked(bond2147).
has_binding_with(atom_95_4,atom_95_6).
first_bound_atom(bond2148,atom_95_4).
second_bound_atom(bond2148,atom_95_6).
single_bond(bond2148).
non_stereo_bond(bond2148).
either_ring_or_chain_topology(bond2148).
unmarked(bond2148).
has_binding_with(atom_95_5,atom_95_7).
first_bound_atom(bond2149,atom_95_5).
second_bound_atom(bond2149,atom_95_7).
single_bond(bond2149).
non_stereo_bond(bond2149).
either_ring_or_chain_topology(bond2149).
unmarked(bond2149).
has_binding_with(atom_95_6,atom_95_7).
first_bound_atom(bond2150,atom_95_6).
second_bound_atom(bond2150,atom_95_7).
single_bond(bond2150).
non_stereo_bond(bond2150).
either_ring_or_chain_topology(bond2150).
unmarked(bond2150).
has_binding_with(atom_95_7,atom_95_20).
first_bound_atom(bond2151,atom_95_7).
second_bound_atom(bond2151,atom_95_20).
single_bond(bond2151).
single_bond_down_stereochemistry(bond2151).
either_ring_or_chain_topology(bond2151).
unmarked(bond2151).
has_binding_with(atom_95_8,atom_95_10).
first_bound_atom(bond2152,atom_95_8).
second_bound_atom(bond2152,atom_95_10).
single_bond(bond2152).
non_stereo_bond(bond2152).
either_ring_or_chain_topology(bond2152).
unmarked(bond2152).
has_binding_with(atom_95_8,atom_95_14).
first_bound_atom(bond2153,atom_95_8).
second_bound_atom(bond2153,atom_95_14).
single_bond(bond2153).
non_stereo_bond(bond2153).
either_ring_or_chain_topology(bond2153).
unmarked(bond2153).
has_binding_with(atom_95_9,atom_95_11).
first_bound_atom(bond2154,atom_95_9).
second_bound_atom(bond2154,atom_95_11).
single_bond(bond2154).
non_stereo_bond(bond2154).
either_ring_or_chain_topology(bond2154).
unmarked(bond2154).
has_binding_with(atom_95_9,atom_95_15).
first_bound_atom(bond2155,atom_95_9).
second_bound_atom(bond2155,atom_95_15).
double_bond(bond2155).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2155).
either_ring_or_chain_topology(bond2155).
unmarked(bond2155).
has_binding_with(atom_95_10,atom_95_23).
first_bound_atom(bond2156,atom_95_10).
second_bound_atom(bond2156,atom_95_23).
single_bond(bond2156).
single_bond_up_stereochemistry(bond2156).
either_ring_or_chain_topology(bond2156).
unmarked(bond2156).
has_binding_with(atom_95_12,atom_95_14).
first_bound_atom(bond2157,atom_95_12).
second_bound_atom(bond2157,atom_95_14).
single_bond(bond2157).
non_stereo_bond(bond2157).
either_ring_or_chain_topology(bond2157).
unmarked(bond2157).
has_binding_with(atom_95_12,atom_95_18).
first_bound_atom(bond2158,atom_95_12).
second_bound_atom(bond2158,atom_95_18).
double_bond(bond2158).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2158).
either_ring_or_chain_topology(bond2158).
unmarked(bond2158).
has_binding_with(atom_95_12,atom_95_13).
first_bound_atom(bond2159,atom_95_12).
second_bound_atom(bond2159,atom_95_13).
single_bond(bond2159).
non_stereo_bond(bond2159).
either_ring_or_chain_topology(bond2159).
unmarked(bond2159).
has_binding_with(atom_95_13,atom_95_15).
first_bound_atom(bond2160,atom_95_13).
second_bound_atom(bond2160,atom_95_15).
single_bond(bond2160).
non_stereo_bond(bond2160).
either_ring_or_chain_topology(bond2160).
unmarked(bond2160).
has_binding_with(atom_95_13,atom_95_19).
first_bound_atom(bond2161,atom_95_13).
second_bound_atom(bond2161,atom_95_19).
double_bond(bond2161).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2161).
either_ring_or_chain_topology(bond2161).
unmarked(bond2161).
has_binding_with(atom_95_16,atom_95_17).
first_bound_atom(bond2162,atom_95_16).
second_bound_atom(bond2162,atom_95_17).
double_bond(bond2162).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2162).
either_ring_or_chain_topology(bond2162).
unmarked(bond2162).
has_binding_with(atom_95_16,atom_95_18).
first_bound_atom(bond2163,atom_95_16).
second_bound_atom(bond2163,atom_95_18).
single_bond(bond2163).
non_stereo_bond(bond2163).
either_ring_or_chain_topology(bond2163).
unmarked(bond2163).
has_binding_with(atom_95_17,atom_95_19).
first_bound_atom(bond2164,atom_95_17).
second_bound_atom(bond2164,atom_95_19).
single_bond(bond2164).
non_stereo_bond(bond2164).
either_ring_or_chain_topology(bond2164).
unmarked(bond2164).
has_binding_with(atom_95_17,atom_95_22).
first_bound_atom(bond2165,atom_95_17).
second_bound_atom(bond2165,atom_95_22).
single_bond(bond2165).
non_stereo_bond(bond2165).
either_ring_or_chain_topology(bond2165).
unmarked(bond2165).
has_binding_with(atom_95_18,atom_95_21).
first_bound_atom(bond2166,atom_95_18).
second_bound_atom(bond2166,atom_95_21).
single_bond(bond2166).
non_stereo_bond(bond2166).
either_ring_or_chain_topology(bond2166).
unmarked(bond2166).
is_atom(atom_95_1).
atom_number(molecule95,atom_95_1,1).
atom_coordinate_x(atom_95_1,4.6030).
atom_coordinate_y(atom_95_1,0.0000).
atom_coordinate_z(atom_95_1,0.0000).
atom_symbol(atom_95_1,o).
mass_difference(atom_95_1,0).
charge(atom_95_1,0).
atom_atom_mapping_number(atom_95_1,0).
is_atom(atom_95_2).
atom_number(molecule95,atom_95_2,2).
atom_coordinate_x(atom_95_2,8.0552).
atom_coordinate_y(atom_95_2,-2.0023).
atom_coordinate_z(atom_95_2,0.0000).
atom_symbol(atom_95_2,c).
mass_difference(atom_95_2,0).
charge(atom_95_2,0).
atom_atom_mapping_number(atom_95_2,0).
is_atom(atom_95_3).
atom_number(molecule95,atom_95_3,3).
atom_coordinate_x(atom_95_3,8.0552).
atom_coordinate_y(atom_95_3,-3.3257).
atom_coordinate_z(atom_95_3,0.0000).
atom_symbol(atom_95_3,c).
mass_difference(atom_95_3,0).
charge(atom_95_3,0).
atom_atom_mapping_number(atom_95_3,0).
is_atom(atom_95_4).
atom_number(molecule95,atom_95_4,4).
atom_coordinate_x(atom_95_4,9.2060).
atom_coordinate_y(atom_95_4,-1.3349).
atom_coordinate_z(atom_95_4,0.0000).
atom_symbol(atom_95_4,c).
mass_difference(atom_95_4,0).
charge(atom_95_4,0).
atom_atom_mapping_number(atom_95_4,0).
is_atom(atom_95_5).
atom_number(molecule95,atom_95_5,5).
atom_coordinate_x(atom_95_5,9.2060).
atom_coordinate_y(atom_95_5,-3.9931).
atom_coordinate_z(atom_95_5,0.0000).
atom_symbol(atom_95_5,c).
mass_difference(atom_95_5,0).
charge(atom_95_5,0).
atom_atom_mapping_number(atom_95_5,0).
is_atom(atom_95_6).
atom_number(molecule95,atom_95_6,6).
atom_coordinate_x(atom_95_6,10.3567).
atom_coordinate_y(atom_95_6,-2.0023).
atom_coordinate_z(atom_95_6,0.0000).
atom_symbol(atom_95_6,c).
mass_difference(atom_95_6,0).
charge(atom_95_6,0).
atom_atom_mapping_number(atom_95_6,0).
is_atom(atom_95_7).
atom_number(molecule95,atom_95_7,7).
atom_coordinate_x(atom_95_7,10.3567).
atom_coordinate_y(atom_95_7,-3.3257).
atom_coordinate_z(atom_95_7,0.0000).
atom_symbol(atom_95_7,c).
mass_difference(atom_95_7,0).
charge(atom_95_7,0).
atom_atom_mapping_number(atom_95_7,0).
is_atom(atom_95_8).
atom_number(molecule95,atom_95_8,8).
atom_coordinate_x(atom_95_8,5.7422).
atom_coordinate_y(atom_95_8,-2.0023).
atom_coordinate_z(atom_95_8,0.0000).
atom_symbol(atom_95_8,o).
mass_difference(atom_95_8,0).
charge(atom_95_8,0).
atom_atom_mapping_number(atom_95_8,0).
is_atom(atom_95_9).
atom_number(molecule95,atom_95_9,9).
atom_coordinate_x(atom_95_9,5.7422).
atom_coordinate_y(atom_95_9,-3.3257).
atom_coordinate_z(atom_95_9,0.0000).
atom_symbol(atom_95_9,c).
mass_difference(atom_95_9,0).
charge(atom_95_9,0).
atom_atom_mapping_number(atom_95_9,0).
is_atom(atom_95_10).
atom_number(molecule95,atom_95_10,10).
atom_coordinate_x(atom_95_10,6.9045).
atom_coordinate_y(atom_95_10,-1.3349).
atom_coordinate_z(atom_95_10,0.0000).
atom_symbol(atom_95_10,c).
mass_difference(atom_95_10,0).
charge(atom_95_10,0).
atom_atom_mapping_number(atom_95_10,0).
is_atom(atom_95_11).
atom_number(molecule95,atom_95_11,11).
atom_coordinate_x(atom_95_11,6.9045).
atom_coordinate_y(atom_95_11,-3.9931).
atom_coordinate_z(atom_95_11,0.0000).
atom_symbol(atom_95_11,c).
mass_difference(atom_95_11,0).
charge(atom_95_11,0).
atom_atom_mapping_number(atom_95_11,0).
is_atom(atom_95_12).
atom_number(molecule95,atom_95_12,12).
atom_coordinate_x(atom_95_12,3.4522).
atom_coordinate_y(atom_95_12,-2.0023).
atom_coordinate_z(atom_95_12,0.0000).
atom_symbol(atom_95_12,c).
mass_difference(atom_95_12,0).
charge(atom_95_12,0).
atom_atom_mapping_number(atom_95_12,0).
is_atom(atom_95_13).
atom_number(molecule95,atom_95_13,13).
atom_coordinate_x(atom_95_13,3.4522).
atom_coordinate_y(atom_95_13,-3.3257).
atom_coordinate_z(atom_95_13,0.0000).
atom_symbol(atom_95_13,c).
mass_difference(atom_95_13,0).
charge(atom_95_13,0).
atom_atom_mapping_number(atom_95_13,0).
is_atom(atom_95_14).
atom_number(molecule95,atom_95_14,14).
atom_coordinate_x(atom_95_14,4.6030).
atom_coordinate_y(atom_95_14,-1.3349).
atom_coordinate_z(atom_95_14,0.0000).
atom_symbol(atom_95_14,c).
mass_difference(atom_95_14,0).
charge(atom_95_14,0).
atom_atom_mapping_number(atom_95_14,0).
is_atom(atom_95_15).
atom_number(molecule95,atom_95_15,15).
atom_coordinate_x(atom_95_15,4.6030).
atom_coordinate_y(atom_95_15,-3.9931).
atom_coordinate_z(atom_95_15,0.0000).
atom_symbol(atom_95_15,c).
mass_difference(atom_95_15,0).
charge(atom_95_15,0).
atom_atom_mapping_number(atom_95_15,0).
is_atom(atom_95_16).
atom_number(molecule95,atom_95_16,16).
atom_coordinate_x(atom_95_16,1.1507).
atom_coordinate_y(atom_95_16,-2.0023).
atom_coordinate_z(atom_95_16,0.0000).
atom_symbol(atom_95_16,c).
mass_difference(atom_95_16,0).
charge(atom_95_16,0).
atom_atom_mapping_number(atom_95_16,0).
is_atom(atom_95_17).
atom_number(molecule95,atom_95_17,17).
atom_coordinate_x(atom_95_17,1.1507).
atom_coordinate_y(atom_95_17,-3.3257).
atom_coordinate_z(atom_95_17,0.0000).
atom_symbol(atom_95_17,c).
mass_difference(atom_95_17,0).
charge(atom_95_17,0).
atom_atom_mapping_number(atom_95_17,0).
is_atom(atom_95_18).
atom_number(molecule95,atom_95_18,18).
atom_coordinate_x(atom_95_18,2.3015).
atom_coordinate_y(atom_95_18,-1.3349).
atom_coordinate_z(atom_95_18,0.0000).
atom_symbol(atom_95_18,c).
mass_difference(atom_95_18,0).
charge(atom_95_18,0).
atom_atom_mapping_number(atom_95_18,0).
is_atom(atom_95_19).
atom_number(molecule95,atom_95_19,19).
atom_coordinate_x(atom_95_19,2.3015).
atom_coordinate_y(atom_95_19,-3.9931).
atom_coordinate_z(atom_95_19,0.0000).
atom_symbol(atom_95_19,c).
mass_difference(atom_95_19,0).
charge(atom_95_19,0).
atom_atom_mapping_number(atom_95_19,0).
is_atom(atom_95_20).
atom_number(molecule95,atom_95_20,20).
atom_coordinate_x(atom_95_20,11.5075).
atom_coordinate_y(atom_95_20,-3.9931).
atom_coordinate_z(atom_95_20,0.0000).
atom_symbol(atom_95_20,o).
mass_difference(atom_95_20,0).
charge(atom_95_20,0).
atom_atom_mapping_number(atom_95_20,0).
is_atom(atom_95_21).
atom_number(molecule95,atom_95_21,21).
atom_coordinate_x(atom_95_21,2.3015).
atom_coordinate_y(atom_95_21,0.0000).
atom_coordinate_z(atom_95_21,0.0000).
atom_symbol(atom_95_21,o).
mass_difference(atom_95_21,0).
charge(atom_95_21,0).
atom_atom_mapping_number(atom_95_21,0).
is_atom(atom_95_22).
atom_number(molecule95,atom_95_22,22).
atom_coordinate_x(atom_95_22,0.0000).
atom_coordinate_y(atom_95_22,-3.9931).
atom_coordinate_z(atom_95_22,0.0000).
atom_symbol(atom_95_22,o).
mass_difference(atom_95_22,0).
charge(atom_95_22,0).
atom_atom_mapping_number(atom_95_22,0).
is_atom(atom_95_23).
atom_number(molecule95,atom_95_23,23).
atom_coordinate_x(atom_95_23,6.9045).
atom_coordinate_y(atom_95_23,0.0000).
atom_coordinate_z(atom_95_23,0.0000).
atom_symbol(atom_95_23,c).
mass_difference(atom_95_23,0).
charge(atom_95_23,0).
atom_atom_mapping_number(atom_95_23,0).
dsstox_rid(molecule95,22402).
dsstox_cid(molecule95,2402).
dsstox_generic_sid(molecule95,22402).
% constc348d2dc7f3eb7e65a4933bb67b0f1de9f828562b02f310ec5b53f3e --> 95_NCTRER_v4b
dsstox_fileid(molecule95,constc348d2dc7f3eb7e65a4933bb67b0f1de9f828562b02f310ec5b53f3e).
structure_formula(molecule95,c18h24o5).
structure_molecularweight(molecule95,320.3802).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule95,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule95,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule95,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const00a5ec7a22676324089a4d8ca70f90fd65ed52a363c5e62fba87af35 --> alpha zearalenol
testsubstance_chemicalname(molecule95,const00a5ec7a22676324089a4d8ca70f90fd65ed52a363c5e62fba87af35).
% constabb26bf6f8b44a5bcad9af01e65324c4d624635eabd0097d2fc378fd --> 36455-72-8
testsubstance_casrn(molecule95,constabb26bf6f8b44a5bcad9af01e65324c4d624635eabd0097d2fc378fd).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule95,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule95,stereochem).
% const9d6952fa6faf20b46789f6a9176ff35aafa961a86e48e747e96f57bf --> (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
structure_chemicalname_iupac(molecule95,const9d6952fa6faf20b46789f6a9176ff35aafa961a86e48e747e96f57bf).
% const8595d66367d6e33cbdd0fffa85cb0b4d2dd7caff32bbd3aa72b78fcb --> Oc1cc(O)cc2/C=C/CCC[C@@H](O)CCC[C@H](C)OC(=O)c12
structure_smiles(molecule95,const8595d66367d6e33cbdd0fffa85cb0b4d2dd7caff32bbd3aa72b78fcb).
% const8595d66367d6e33cbdd0fffa85cb0b4d2dd7caff32bbd3aa72b78fcb --> Oc1cc(O)cc2/C=C/CCC[C@@H](O)CCC[C@H](C)OC(=O)c12
structure_parent_smiles(molecule95,const8595d66367d6e33cbdd0fffa85cb0b4d2dd7caff32bbd3aa72b78fcb).
% const903df568c02ff6210452aa85f3290c7a4bc15d241b6931c5e1607635 --> InChI=1/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1
structure_inchi(molecule95,const903df568c02ff6210452aa85f3290c7a4bc15d241b6931c5e1607635).
% constd515faeaff7c6b0b2ad465a00276d69bc43bb3552b0f717248b583d9 --> FPQFYIAXQDXNOR-QDKLYSGJBF
structure_inchikey(molecule95,constd515faeaff7c6b0b2ad465a00276d69bc43bb3552b0f717248b583d9).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule95,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule95,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule95,rat).
% const0ef163b805c75c3ea240ae071eeb4f00f2ab0c454a07ce1a62aec957 --> Phytoestrogens Mycoestrogens
chemclass_erb(molecule95,const0ef163b805c75c3ea240ae071eeb4f00f2ab0c454a07ce1a62aec957).
er_rba(molecule95,42.66).
log_er_rba(molecule95,1.63).
mean_er_rba_chemclass(molecule95,0.019).
f1_ring(molecule95,1).
f2_aromaticring(molecule95,1).
f3_phenolicring(molecule95,1).
f4_heteroatom(molecule95,0).
f5_phenol3nphenyl(molecule95,0).
f6_otherkeyfeatures(molecule95,1).
logp(molecule95,4.09).
% conste830ee49f88856d6070d646a5a075c2957bf90c844be2732c6762632 --> same 2D structure beta form [71030-11-0]
note_nctrer(molecule95,conste830ee49f88856d6070d646a5a075c2957bf90c844be2732c6762632).
number_of_atoms(molecule96,18).
number_of_bonds(molecule96,19).
number_of_atom_lists(molecule96,0).
has_binding_with(atom_96_1,atom_96_2).
first_bound_atom(bond2167,atom_96_1).
second_bound_atom(bond2167,atom_96_2).
single_bond(bond2167).
non_stereo_bond(bond2167).
either_ring_or_chain_topology(bond2167).
unmarked(bond2167).
has_binding_with(atom_96_1,atom_96_11).
first_bound_atom(bond2168,atom_96_1).
second_bound_atom(bond2168,atom_96_11).
single_bond(bond2168).
non_stereo_bond(bond2168).
either_ring_or_chain_topology(bond2168).
unmarked(bond2168).
has_binding_with(atom_96_1,atom_96_18).
first_bound_atom(bond2169,atom_96_1).
second_bound_atom(bond2169,atom_96_18).
double_bond(bond2169).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2169).
either_ring_or_chain_topology(bond2169).
unmarked(bond2169).
has_binding_with(atom_96_2,atom_96_3).
first_bound_atom(bond2170,atom_96_2).
second_bound_atom(bond2170,atom_96_3).
single_bond(bond2170).
non_stereo_bond(bond2170).
either_ring_or_chain_topology(bond2170).
unmarked(bond2170).
has_binding_with(atom_96_2,atom_96_7).
first_bound_atom(bond2171,atom_96_2).
second_bound_atom(bond2171,atom_96_7).
double_bond(bond2171).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2171).
either_ring_or_chain_topology(bond2171).
unmarked(bond2171).
has_binding_with(atom_96_3,atom_96_4).
first_bound_atom(bond2172,atom_96_3).
second_bound_atom(bond2172,atom_96_4).
double_bond(bond2172).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2172).
either_ring_or_chain_topology(bond2172).
unmarked(bond2172).
has_binding_with(atom_96_3,atom_96_10).
first_bound_atom(bond2173,atom_96_3).
second_bound_atom(bond2173,atom_96_10).
single_bond(bond2173).
non_stereo_bond(bond2173).
either_ring_or_chain_topology(bond2173).
unmarked(bond2173).
has_binding_with(atom_96_4,atom_96_5).
first_bound_atom(bond2174,atom_96_4).
second_bound_atom(bond2174,atom_96_5).
single_bond(bond2174).
non_stereo_bond(bond2174).
either_ring_or_chain_topology(bond2174).
unmarked(bond2174).
has_binding_with(atom_96_5,atom_96_6).
first_bound_atom(bond2175,atom_96_5).
second_bound_atom(bond2175,atom_96_6).
double_bond(bond2175).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2175).
either_ring_or_chain_topology(bond2175).
unmarked(bond2175).
has_binding_with(atom_96_5,atom_96_8).
first_bound_atom(bond2176,atom_96_5).
second_bound_atom(bond2176,atom_96_8).
single_bond(bond2176).
non_stereo_bond(bond2176).
either_ring_or_chain_topology(bond2176).
unmarked(bond2176).
has_binding_with(atom_96_6,atom_96_7).
first_bound_atom(bond2177,atom_96_6).
second_bound_atom(bond2177,atom_96_7).
single_bond(bond2177).
non_stereo_bond(bond2177).
either_ring_or_chain_topology(bond2177).
unmarked(bond2177).
has_binding_with(atom_96_8,atom_96_9).
first_bound_atom(bond2178,atom_96_8).
second_bound_atom(bond2178,atom_96_9).
single_bond(bond2178).
non_stereo_bond(bond2178).
either_ring_or_chain_topology(bond2178).
unmarked(bond2178).
has_binding_with(atom_96_11,atom_96_12).
first_bound_atom(bond2179,atom_96_11).
second_bound_atom(bond2179,atom_96_12).
double_bond(bond2179).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2179).
either_ring_or_chain_topology(bond2179).
unmarked(bond2179).
has_binding_with(atom_96_11,atom_96_17).
first_bound_atom(bond2180,atom_96_11).
second_bound_atom(bond2180,atom_96_17).
single_bond(bond2180).
non_stereo_bond(bond2180).
either_ring_or_chain_topology(bond2180).
unmarked(bond2180).
has_binding_with(atom_96_12,atom_96_13).
first_bound_atom(bond2181,atom_96_12).
second_bound_atom(bond2181,atom_96_13).
single_bond(bond2181).
non_stereo_bond(bond2181).
either_ring_or_chain_topology(bond2181).
unmarked(bond2181).
has_binding_with(atom_96_12,atom_96_14).
first_bound_atom(bond2182,atom_96_12).
second_bound_atom(bond2182,atom_96_14).
single_bond(bond2182).
non_stereo_bond(bond2182).
either_ring_or_chain_topology(bond2182).
unmarked(bond2182).
has_binding_with(atom_96_14,atom_96_15).
first_bound_atom(bond2183,atom_96_14).
second_bound_atom(bond2183,atom_96_15).
double_bond(bond2183).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2183).
either_ring_or_chain_topology(bond2183).
unmarked(bond2183).
has_binding_with(atom_96_15,atom_96_16).
first_bound_atom(bond2184,atom_96_15).
second_bound_atom(bond2184,atom_96_16).
single_bond(bond2184).
non_stereo_bond(bond2184).
either_ring_or_chain_topology(bond2184).
unmarked(bond2184).
has_binding_with(atom_96_16,atom_96_17).
first_bound_atom(bond2185,atom_96_16).
second_bound_atom(bond2185,atom_96_17).
double_bond(bond2185).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2185).
either_ring_or_chain_topology(bond2185).
unmarked(bond2185).
is_atom(atom_96_1).
atom_number(molecule96,atom_96_1,1).
atom_coordinate_x(atom_96_1,4.6023).
atom_coordinate_y(atom_96_1,-3.9897).
atom_coordinate_z(atom_96_1,0.0000).
atom_symbol(atom_96_1,c).
mass_difference(atom_96_1,0).
charge(atom_96_1,0).
atom_atom_mapping_number(atom_96_1,0).
is_atom(atom_96_2).
atom_number(molecule96,atom_96_2,2).
atom_coordinate_x(atom_96_2,3.4577).
atom_coordinate_y(atom_96_2,-3.3288).
atom_coordinate_z(atom_96_2,0.0000).
atom_symbol(atom_96_2,c).
mass_difference(atom_96_2,0).
charge(atom_96_2,0).
atom_atom_mapping_number(atom_96_2,0).
is_atom(atom_96_3).
atom_number(molecule96,atom_96_3,3).
atom_coordinate_x(atom_96_3,2.3052).
atom_coordinate_y(atom_96_3,-3.9897).
atom_coordinate_z(atom_96_3,0.0000).
atom_symbol(atom_96_3,c).
mass_difference(atom_96_3,0).
charge(atom_96_3,0).
atom_atom_mapping_number(atom_96_3,0).
is_atom(atom_96_4).
atom_number(molecule96,atom_96_4,4).
atom_coordinate_x(atom_96_4,1.1526).
atom_coordinate_y(atom_96_4,-3.3288).
atom_coordinate_z(atom_96_4,0.0000).
atom_symbol(atom_96_4,c).
mass_difference(atom_96_4,0).
charge(atom_96_4,0).
atom_atom_mapping_number(atom_96_4,0).
is_atom(atom_96_5).
atom_number(molecule96,atom_96_5,5).
atom_coordinate_x(atom_96_5,1.1526).
atom_coordinate_y(atom_96_5,-1.9989).
atom_coordinate_z(atom_96_5,0.0000).
atom_symbol(atom_96_5,c).
mass_difference(atom_96_5,0).
charge(atom_96_5,0).
atom_atom_mapping_number(atom_96_5,0).
is_atom(atom_96_6).
atom_number(molecule96,atom_96_6,6).
atom_coordinate_x(atom_96_6,2.3052).
atom_coordinate_y(atom_96_6,-1.3299).
atom_coordinate_z(atom_96_6,0.0000).
atom_symbol(atom_96_6,c).
mass_difference(atom_96_6,0).
charge(atom_96_6,0).
atom_atom_mapping_number(atom_96_6,0).
is_atom(atom_96_7).
atom_number(molecule96,atom_96_7,7).
atom_coordinate_x(atom_96_7,3.4577).
atom_coordinate_y(atom_96_7,-1.9989).
atom_coordinate_z(atom_96_7,0.0000).
atom_symbol(atom_96_7,c).
mass_difference(atom_96_7,0).
charge(atom_96_7,0).
atom_atom_mapping_number(atom_96_7,0).
is_atom(atom_96_8).
atom_number(molecule96,atom_96_8,8).
atom_coordinate_x(atom_96_8,0.0000).
atom_coordinate_y(atom_96_8,-1.3299).
atom_coordinate_z(atom_96_8,0.0000).
atom_symbol(atom_96_8,o).
mass_difference(atom_96_8,0).
charge(atom_96_8,0).
atom_atom_mapping_number(atom_96_8,0).
is_atom(atom_96_9).
atom_number(molecule96,atom_96_9,9).
atom_coordinate_x(atom_96_9,0.0000).
atom_coordinate_y(atom_96_9,0.0000).
atom_coordinate_z(atom_96_9,0.0000).
atom_symbol(atom_96_9,c).
mass_difference(atom_96_9,0).
charge(atom_96_9,0).
atom_atom_mapping_number(atom_96_9,0).
is_atom(atom_96_10).
atom_number(molecule96,atom_96_10,10).
atom_coordinate_x(atom_96_10,2.3052).
atom_coordinate_y(atom_96_10,-5.3196).
atom_coordinate_z(atom_96_10,0.0000).
atom_symbol(atom_96_10,o).
mass_difference(atom_96_10,0).
charge(atom_96_10,0).
atom_atom_mapping_number(atom_96_10,0).
is_atom(atom_96_11).
atom_number(molecule96,atom_96_11,11).
atom_coordinate_x(atom_96_11,5.7548).
atom_coordinate_y(atom_96_11,-3.3288).
atom_coordinate_z(atom_96_11,0.0000).
atom_symbol(atom_96_11,c).
mass_difference(atom_96_11,0).
charge(atom_96_11,0).
atom_atom_mapping_number(atom_96_11,0).
is_atom(atom_96_12).
atom_number(molecule96,atom_96_12,12).
atom_coordinate_x(atom_96_12,5.7548).
atom_coordinate_y(atom_96_12,-1.9989).
atom_coordinate_z(atom_96_12,0.0000).
atom_symbol(atom_96_12,c).
mass_difference(atom_96_12,0).
charge(atom_96_12,0).
atom_atom_mapping_number(atom_96_12,0).
is_atom(atom_96_13).
atom_number(molecule96,atom_96_13,13).
atom_coordinate_x(atom_96_13,4.6023).
atom_coordinate_y(atom_96_13,-1.3299).
atom_coordinate_z(atom_96_13,0.0000).
atom_symbol(atom_96_13,o).
mass_difference(atom_96_13,0).
charge(atom_96_13,0).
atom_atom_mapping_number(atom_96_13,0).
is_atom(atom_96_14).
atom_number(molecule96,atom_96_14,14).
atom_coordinate_x(atom_96_14,6.9074).
atom_coordinate_y(atom_96_14,-1.3299).
atom_coordinate_z(atom_96_14,0.0000).
atom_symbol(atom_96_14,c).
mass_difference(atom_96_14,0).
charge(atom_96_14,0).
atom_atom_mapping_number(atom_96_14,0).
is_atom(atom_96_15).
atom_number(molecule96,atom_96_15,15).
atom_coordinate_x(atom_96_15,8.0600).
atom_coordinate_y(atom_96_15,-1.9989).
atom_coordinate_z(atom_96_15,0.0000).
atom_symbol(atom_96_15,c).
mass_difference(atom_96_15,0).
charge(atom_96_15,0).
atom_atom_mapping_number(atom_96_15,0).
is_atom(atom_96_16).
atom_number(molecule96,atom_96_16,16).
atom_coordinate_x(atom_96_16,8.0600).
atom_coordinate_y(atom_96_16,-3.3288).
atom_coordinate_z(atom_96_16,0.0000).
atom_symbol(atom_96_16,c).
mass_difference(atom_96_16,0).
charge(atom_96_16,0).
atom_atom_mapping_number(atom_96_16,0).
is_atom(atom_96_17).
atom_number(molecule96,atom_96_17,17).
atom_coordinate_x(atom_96_17,6.9074).
atom_coordinate_y(atom_96_17,-3.9897).
atom_coordinate_z(atom_96_17,0.0000).
atom_symbol(atom_96_17,c).
mass_difference(atom_96_17,0).
charge(atom_96_17,0).
atom_atom_mapping_number(atom_96_17,0).
is_atom(atom_96_18).
atom_number(molecule96,atom_96_18,18).
atom_coordinate_x(atom_96_18,4.6023).
atom_coordinate_y(atom_96_18,-5.3196).
atom_coordinate_z(atom_96_18,0.0000).
atom_symbol(atom_96_18,o).
mass_difference(atom_96_18,0).
charge(atom_96_18,0).
atom_atom_mapping_number(atom_96_18,0).
dsstox_rid(molecule96,22403).
dsstox_cid(molecule96,2403).
dsstox_generic_sid(molecule96,22403).
% const609f9a4bbadafa4282e70c63cc4d648a3cdc69739a5909d0d4552d55 --> 96_NCTRER_v4b
dsstox_fileid(molecule96,const609f9a4bbadafa4282e70c63cc4d648a3cdc69739a5909d0d4552d55).
structure_formula(molecule96,c14h12o4).
structure_molecularweight(molecule96,244.2427).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule96,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule96,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule96,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constceae7e588718d31311165f27ea4a364675a083f652cd1add1a069568 --> 2,2'-dihydroxy-4-methoxy benzophenone
testsubstance_chemicalname(molecule96,constceae7e588718d31311165f27ea4a364675a083f652cd1add1a069568).
% const7322e28259b1a1ff5d22899b9d01d19ab19ca72a4b32fa4e93e6427e --> 131-53-3
testsubstance_casrn(molecule96,const7322e28259b1a1ff5d22899b9d01d19ab19ca72a4b32fa4e93e6427e).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule96,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% conste584801cf054ffbfb83c2c50336d73e07e7dd90a34cc386c43e0d32e --> (2-hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)methanone
structure_chemicalname_iupac(molecule96,conste584801cf054ffbfb83c2c50336d73e07e7dd90a34cc386c43e0d32e).
% constf1f60b9e0ab3139a686b1851e0da9b7d002e60c43ee1e5619a176fdd --> C(C1C(=CC(=CC=1)OC)O)(C2=C(O)C=CC=C2)=O
structure_smiles(molecule96,constf1f60b9e0ab3139a686b1851e0da9b7d002e60c43ee1e5619a176fdd).
% constf1f60b9e0ab3139a686b1851e0da9b7d002e60c43ee1e5619a176fdd --> C(C1C(=CC(=CC=1)OC)O)(C2=C(O)C=CC=C2)=O
structure_parent_smiles(molecule96,constf1f60b9e0ab3139a686b1851e0da9b7d002e60c43ee1e5619a176fdd).
% constbd54c4227eb4d54bf8c6248433fd0886fa9bc2e03cbfbf0afc65100c --> InChI=1/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3
structure_inchi(molecule96,constbd54c4227eb4d54bf8c6248433fd0886fa9bc2e03cbfbf0afc65100c).
% const8804231773744bdd21ec35d44384ecaa11af7d8d253ad18c88c0439e --> MEZZCSHVIGVWFI-UHFFFAOYAR
structure_inchikey(molecule96,const8804231773744bdd21ec35d44384ecaa11af7d8d253ad18c88c0439e).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule96,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule96,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule96,rat).
% conste5419c8a15fd8242f8e4a021c96d7d8b96add7a7afab6a88af6d8e54 --> Diphenylmethanes Benzophenones
chemclass_erb(molecule96,conste5419c8a15fd8242f8e4a021c96d7d8b96add7a7afab6a88af6d8e54).
er_rba(molecule96,0).
log_er_rba(molecule96,-10000).
mean_er_rba_chemclass(molecule96,0.0087).
f1_ring(molecule96,1).
f2_aromaticring(molecule96,1).
f3_phenolicring(molecule96,1).
f4_heteroatom(molecule96,0).
f5_phenol3nphenyl(molecule96,1).
f6_otherkeyfeatures(molecule96,0).
logp(molecule96,3.82).
number_of_atoms(molecule97,16).
number_of_bonds(molecule97,17).
number_of_atom_lists(molecule97,0).
has_binding_with(atom_97_1,atom_97_2).
first_bound_atom(bond2186,atom_97_1).
second_bound_atom(bond2186,atom_97_2).
single_bond(bond2186).
non_stereo_bond(bond2186).
either_ring_or_chain_topology(bond2186).
unmarked(bond2186).
has_binding_with(atom_97_1,atom_97_9).
first_bound_atom(bond2187,atom_97_1).
second_bound_atom(bond2187,atom_97_9).
single_bond(bond2187).
non_stereo_bond(bond2187).
either_ring_or_chain_topology(bond2187).
unmarked(bond2187).
has_binding_with(atom_97_1,atom_97_16).
first_bound_atom(bond2188,atom_97_1).
second_bound_atom(bond2188,atom_97_16).
double_bond(bond2188).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2188).
either_ring_or_chain_topology(bond2188).
unmarked(bond2188).
has_binding_with(atom_97_2,atom_97_3).
first_bound_atom(bond2189,atom_97_2).
second_bound_atom(bond2189,atom_97_3).
single_bond(bond2189).
non_stereo_bond(bond2189).
either_ring_or_chain_topology(bond2189).
unmarked(bond2189).
has_binding_with(atom_97_2,atom_97_8).
first_bound_atom(bond2190,atom_97_2).
second_bound_atom(bond2190,atom_97_8).
double_bond(bond2190).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2190).
either_ring_or_chain_topology(bond2190).
unmarked(bond2190).
has_binding_with(atom_97_3,atom_97_4).
first_bound_atom(bond2191,atom_97_3).
second_bound_atom(bond2191,atom_97_4).
single_bond(bond2191).
non_stereo_bond(bond2191).
either_ring_or_chain_topology(bond2191).
unmarked(bond2191).
has_binding_with(atom_97_3,atom_97_5).
first_bound_atom(bond2192,atom_97_3).
second_bound_atom(bond2192,atom_97_5).
double_bond(bond2192).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2192).
either_ring_or_chain_topology(bond2192).
unmarked(bond2192).
has_binding_with(atom_97_5,atom_97_6).
first_bound_atom(bond2193,atom_97_5).
second_bound_atom(bond2193,atom_97_6).
single_bond(bond2193).
non_stereo_bond(bond2193).
either_ring_or_chain_topology(bond2193).
unmarked(bond2193).
has_binding_with(atom_97_6,atom_97_7).
first_bound_atom(bond2194,atom_97_6).
second_bound_atom(bond2194,atom_97_7).
double_bond(bond2194).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2194).
either_ring_or_chain_topology(bond2194).
unmarked(bond2194).
has_binding_with(atom_97_7,atom_97_8).
first_bound_atom(bond2195,atom_97_7).
second_bound_atom(bond2195,atom_97_8).
single_bond(bond2195).
non_stereo_bond(bond2195).
either_ring_or_chain_topology(bond2195).
unmarked(bond2195).
has_binding_with(atom_97_9,atom_97_10).
first_bound_atom(bond2196,atom_97_9).
second_bound_atom(bond2196,atom_97_10).
double_bond(bond2196).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2196).
either_ring_or_chain_topology(bond2196).
unmarked(bond2196).
has_binding_with(atom_97_9,atom_97_15).
first_bound_atom(bond2197,atom_97_9).
second_bound_atom(bond2197,atom_97_15).
single_bond(bond2197).
non_stereo_bond(bond2197).
either_ring_or_chain_topology(bond2197).
unmarked(bond2197).
has_binding_with(atom_97_10,atom_97_11).
first_bound_atom(bond2198,atom_97_10).
second_bound_atom(bond2198,atom_97_11).
single_bond(bond2198).
non_stereo_bond(bond2198).
either_ring_or_chain_topology(bond2198).
unmarked(bond2198).
has_binding_with(atom_97_10,atom_97_12).
first_bound_atom(bond2199,atom_97_10).
second_bound_atom(bond2199,atom_97_12).
single_bond(bond2199).
non_stereo_bond(bond2199).
either_ring_or_chain_topology(bond2199).
unmarked(bond2199).
has_binding_with(atom_97_12,atom_97_13).
first_bound_atom(bond2200,atom_97_12).
second_bound_atom(bond2200,atom_97_13).
double_bond(bond2200).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2200).
either_ring_or_chain_topology(bond2200).
unmarked(bond2200).
has_binding_with(atom_97_13,atom_97_14).
first_bound_atom(bond2201,atom_97_13).
second_bound_atom(bond2201,atom_97_14).
single_bond(bond2201).
non_stereo_bond(bond2201).
either_ring_or_chain_topology(bond2201).
unmarked(bond2201).
has_binding_with(atom_97_14,atom_97_15).
first_bound_atom(bond2202,atom_97_14).
second_bound_atom(bond2202,atom_97_15).
double_bond(bond2202).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2202).
either_ring_or_chain_topology(bond2202).
unmarked(bond2202).
is_atom(atom_97_1).
atom_number(molecule97,atom_97_1,1).
atom_coordinate_x(atom_97_1,3.4567).
atom_coordinate_y(atom_97_1,-2.6617).
atom_coordinate_z(atom_97_1,0.0000).
atom_symbol(atom_97_1,c).
mass_difference(atom_97_1,0).
charge(atom_97_1,0).
atom_atom_mapping_number(atom_97_1,0).
is_atom(atom_97_2).
atom_number(molecule97,atom_97_2,2).
atom_coordinate_x(atom_97_2,2.3022).
atom_coordinate_y(atom_97_2,-1.9911).
atom_coordinate_z(atom_97_2,0.0000).
atom_symbol(atom_97_2,c).
mass_difference(atom_97_2,0).
charge(atom_97_2,0).
atom_atom_mapping_number(atom_97_2,0).
is_atom(atom_97_3).
atom_number(molecule97,atom_97_3,3).
atom_coordinate_x(atom_97_3,1.1545).
atom_coordinate_y(atom_97_3,-2.6617).
atom_coordinate_z(atom_97_3,0.0000).
atom_symbol(atom_97_3,c).
mass_difference(atom_97_3,0).
charge(atom_97_3,0).
atom_atom_mapping_number(atom_97_3,0).
is_atom(atom_97_4).
atom_number(molecule97,atom_97_4,4).
atom_coordinate_x(atom_97_4,1.1545).
atom_coordinate_y(atom_97_4,-3.9891).
atom_coordinate_z(atom_97_4,0.0000).
atom_symbol(atom_97_4,o).
mass_difference(atom_97_4,0).
charge(atom_97_4,0).
atom_atom_mapping_number(atom_97_4,0).
is_atom(atom_97_5).
atom_number(molecule97,atom_97_5,5).
atom_coordinate_x(atom_97_5,0.0000).
atom_coordinate_y(atom_97_5,-1.9911).
atom_coordinate_z(atom_97_5,0.0000).
atom_symbol(atom_97_5,c).
mass_difference(atom_97_5,0).
charge(atom_97_5,0).
atom_atom_mapping_number(atom_97_5,0).
is_atom(atom_97_6).
atom_number(molecule97,atom_97_6,6).
atom_coordinate_x(atom_97_6,0.0000).
atom_coordinate_y(atom_97_6,-0.6637).
atom_coordinate_z(atom_97_6,0.0000).
atom_symbol(atom_97_6,c).
mass_difference(atom_97_6,0).
charge(atom_97_6,0).
atom_atom_mapping_number(atom_97_6,0).
is_atom(atom_97_7).
atom_number(molecule97,atom_97_7,7).
atom_coordinate_x(atom_97_7,1.1545).
atom_coordinate_y(atom_97_7,0.0000).
atom_coordinate_z(atom_97_7,0.0000).
atom_symbol(atom_97_7,c).
mass_difference(atom_97_7,0).
charge(atom_97_7,0).
atom_atom_mapping_number(atom_97_7,0).
is_atom(atom_97_8).
atom_number(molecule97,atom_97_8,8).
atom_coordinate_x(atom_97_8,2.3022).
atom_coordinate_y(atom_97_8,-0.6637).
atom_coordinate_z(atom_97_8,0.0000).
atom_symbol(atom_97_8,c).
mass_difference(atom_97_8,0).
charge(atom_97_8,0).
atom_atom_mapping_number(atom_97_8,0).
is_atom(atom_97_9).
atom_number(molecule97,atom_97_9,9).
atom_coordinate_x(atom_97_9,4.6113).
atom_coordinate_y(atom_97_9,-1.9911).
atom_coordinate_z(atom_97_9,0.0000).
atom_symbol(atom_97_9,c).
mass_difference(atom_97_9,0).
charge(atom_97_9,0).
atom_atom_mapping_number(atom_97_9,0).
is_atom(atom_97_10).
atom_number(molecule97,atom_97_10,10).
atom_coordinate_x(atom_97_10,4.6113).
atom_coordinate_y(atom_97_10,-0.6637).
atom_coordinate_z(atom_97_10,0.0000).
atom_symbol(atom_97_10,c).
mass_difference(atom_97_10,0).
charge(atom_97_10,0).
atom_atom_mapping_number(atom_97_10,0).
is_atom(atom_97_11).
atom_number(molecule97,atom_97_11,11).
atom_coordinate_x(atom_97_11,3.4567).
atom_coordinate_y(atom_97_11,0.0000).
atom_coordinate_z(atom_97_11,0.0000).
atom_symbol(atom_97_11,o).
mass_difference(atom_97_11,0).
charge(atom_97_11,0).
atom_atom_mapping_number(atom_97_11,0).
is_atom(atom_97_12).
atom_number(molecule97,atom_97_12,12).
atom_coordinate_x(atom_97_12,5.7589).
atom_coordinate_y(atom_97_12,0.0000).
atom_coordinate_z(atom_97_12,0.0000).
atom_symbol(atom_97_12,c).
mass_difference(atom_97_12,0).
charge(atom_97_12,0).
atom_atom_mapping_number(atom_97_12,0).
is_atom(atom_97_13).
atom_number(molecule97,atom_97_13,13).
atom_coordinate_x(atom_97_13,6.9135).
atom_coordinate_y(atom_97_13,-0.6637).
atom_coordinate_z(atom_97_13,0.0000).
atom_symbol(atom_97_13,c).
mass_difference(atom_97_13,0).
charge(atom_97_13,0).
atom_atom_mapping_number(atom_97_13,0).
is_atom(atom_97_14).
atom_number(molecule97,atom_97_14,14).
atom_coordinate_x(atom_97_14,6.9135).
atom_coordinate_y(atom_97_14,-1.9911).
atom_coordinate_z(atom_97_14,0.0000).
atom_symbol(atom_97_14,c).
mass_difference(atom_97_14,0).
charge(atom_97_14,0).
atom_atom_mapping_number(atom_97_14,0).
is_atom(atom_97_15).
atom_number(molecule97,atom_97_15,15).
atom_coordinate_x(atom_97_15,5.7589).
atom_coordinate_y(atom_97_15,-2.6617).
atom_coordinate_z(atom_97_15,0.0000).
atom_symbol(atom_97_15,c).
mass_difference(atom_97_15,0).
charge(atom_97_15,0).
atom_atom_mapping_number(atom_97_15,0).
is_atom(atom_97_16).
atom_number(molecule97,atom_97_16,16).
atom_coordinate_x(atom_97_16,3.4567).
atom_coordinate_y(atom_97_16,-3.9891).
atom_coordinate_z(atom_97_16,0.0000).
atom_symbol(atom_97_16,o).
mass_difference(atom_97_16,0).
charge(atom_97_16,0).
atom_atom_mapping_number(atom_97_16,0).
dsstox_rid(molecule97,22404).
dsstox_cid(molecule97,2404).
dsstox_generic_sid(molecule97,22404).
% const5a5a07b6618e3ab4245fc8c7608cf9441e3cc814f29d1c429c067850 --> 97_NCTRER_v4b
dsstox_fileid(molecule97,const5a5a07b6618e3ab4245fc8c7608cf9441e3cc814f29d1c429c067850).
structure_formula(molecule97,c13h10o3).
structure_molecularweight(molecule97,214.2202).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule97,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule97,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule97,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const28614c742e0d86466ade9020e6eee9b9b8a86f027ba939c68b66d1bd --> 2,2'-dihydroxy benzophenone
testsubstance_chemicalname(molecule97,const28614c742e0d86466ade9020e6eee9b9b8a86f027ba939c68b66d1bd).
% consta639e9c8395893ebed45ef7f349c8875c97991cdae718cb9d22ae779 --> 835-11-0
testsubstance_casrn(molecule97,consta639e9c8395893ebed45ef7f349c8875c97991cdae718cb9d22ae779).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule97,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% consta1beb9890d3ace255a11d10eeacded74cbe752994307b1ccf7901ced --> bis(2-hydroxyphenyl)methanone
structure_chemicalname_iupac(molecule97,consta1beb9890d3ace255a11d10eeacded74cbe752994307b1ccf7901ced).
% constc74b2a93a5d2f1212f46445a926bfffddc7d668107e3bb12eec247e3 --> C(C1C(O)=CC=CC=1)(C2=C(O)C=CC=C2)=O
structure_smiles(molecule97,constc74b2a93a5d2f1212f46445a926bfffddc7d668107e3bb12eec247e3).
% constc74b2a93a5d2f1212f46445a926bfffddc7d668107e3bb12eec247e3 --> C(C1C(O)=CC=CC=1)(C2=C(O)C=CC=C2)=O
structure_parent_smiles(molecule97,constc74b2a93a5d2f1212f46445a926bfffddc7d668107e3bb12eec247e3).
% constcf8f07b4c58b963a9ec0b317c47bcd70bb3a1287731da904dde48d69 --> InChI=1/C13H10O3/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8,14-15H
structure_inchi(molecule97,constcf8f07b4c58b963a9ec0b317c47bcd70bb3a1287731da904dde48d69).
% const2dcc1ed6939818ff33e0700810ea4daee8f709d0905c4b350b3d8797 --> YIYBRXKMQFDHSM-UHFFFAOYAT
structure_inchikey(molecule97,const2dcc1ed6939818ff33e0700810ea4daee8f709d0905c4b350b3d8797).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule97,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule97,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule97,rat).
% conste5419c8a15fd8242f8e4a021c96d7d8b96add7a7afab6a88af6d8e54 --> Diphenylmethanes Benzophenones
chemclass_erb(molecule97,conste5419c8a15fd8242f8e4a021c96d7d8b96add7a7afab6a88af6d8e54).
er_rba(molecule97,0).
log_er_rba(molecule97,-10000).
mean_er_rba_chemclass(molecule97,0.0087).
f1_ring(molecule97,1).
f2_aromaticring(molecule97,1).
f3_phenolicring(molecule97,1).
f4_heteroatom(molecule97,0).
f5_phenol3nphenyl(molecule97,1).
f6_otherkeyfeatures(molecule97,0).
logp(molecule97,3.74).
number_of_atoms(molecule98,17).
number_of_bonds(molecule98,18).
number_of_atom_lists(molecule98,0).
has_binding_with(atom_98_1,atom_98_2).
first_bound_atom(bond2203,atom_98_1).
second_bound_atom(bond2203,atom_98_2).
single_bond(bond2203).
non_stereo_bond(bond2203).
either_ring_or_chain_topology(bond2203).
unmarked(bond2203).
has_binding_with(atom_98_1,atom_98_10).
first_bound_atom(bond2204,atom_98_1).
second_bound_atom(bond2204,atom_98_10).
single_bond(bond2204).
non_stereo_bond(bond2204).
either_ring_or_chain_topology(bond2204).
unmarked(bond2204).
has_binding_with(atom_98_1,atom_98_14).
first_bound_atom(bond2205,atom_98_1).
second_bound_atom(bond2205,atom_98_14).
double_bond(bond2205).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2205).
either_ring_or_chain_topology(bond2205).
unmarked(bond2205).
has_binding_with(atom_98_2,atom_98_3).
first_bound_atom(bond2206,atom_98_2).
second_bound_atom(bond2206,atom_98_3).
double_bond(bond2206).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2206).
either_ring_or_chain_topology(bond2206).
unmarked(bond2206).
has_binding_with(atom_98_2,atom_98_4).
first_bound_atom(bond2207,atom_98_2).
second_bound_atom(bond2207,atom_98_4).
single_bond(bond2207).
non_stereo_bond(bond2207).
either_ring_or_chain_topology(bond2207).
unmarked(bond2207).
has_binding_with(atom_98_4,atom_98_5).
first_bound_atom(bond2208,atom_98_4).
second_bound_atom(bond2208,atom_98_5).
single_bond(bond2208).
non_stereo_bond(bond2208).
either_ring_or_chain_topology(bond2208).
unmarked(bond2208).
has_binding_with(atom_98_4,atom_98_9).
first_bound_atom(bond2209,atom_98_4).
second_bound_atom(bond2209,atom_98_9).
double_bond(bond2209).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2209).
either_ring_or_chain_topology(bond2209).
unmarked(bond2209).
has_binding_with(atom_98_5,atom_98_6).
first_bound_atom(bond2210,atom_98_5).
second_bound_atom(bond2210,atom_98_6).
double_bond(bond2210).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2210).
either_ring_or_chain_topology(bond2210).
unmarked(bond2210).
has_binding_with(atom_98_6,atom_98_7).
first_bound_atom(bond2211,atom_98_6).
second_bound_atom(bond2211,atom_98_7).
single_bond(bond2211).
non_stereo_bond(bond2211).
either_ring_or_chain_topology(bond2211).
unmarked(bond2211).
has_binding_with(atom_98_7,atom_98_8).
first_bound_atom(bond2212,atom_98_7).
second_bound_atom(bond2212,atom_98_8).
double_bond(bond2212).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2212).
either_ring_or_chain_topology(bond2212).
unmarked(bond2212).
has_binding_with(atom_98_8,atom_98_9).
first_bound_atom(bond2213,atom_98_8).
second_bound_atom(bond2213,atom_98_9).
single_bond(bond2213).
non_stereo_bond(bond2213).
either_ring_or_chain_topology(bond2213).
unmarked(bond2213).
has_binding_with(atom_98_10,atom_98_11).
first_bound_atom(bond2214,atom_98_10).
second_bound_atom(bond2214,atom_98_11).
double_bond(bond2214).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2214).
either_ring_or_chain_topology(bond2214).
unmarked(bond2214).
has_binding_with(atom_98_10,atom_98_17).
first_bound_atom(bond2215,atom_98_10).
second_bound_atom(bond2215,atom_98_17).
single_bond(bond2215).
non_stereo_bond(bond2215).
either_ring_or_chain_topology(bond2215).
unmarked(bond2215).
has_binding_with(atom_98_11,atom_98_12).
first_bound_atom(bond2216,atom_98_11).
second_bound_atom(bond2216,atom_98_12).
single_bond(bond2216).
non_stereo_bond(bond2216).
either_ring_or_chain_topology(bond2216).
unmarked(bond2216).
has_binding_with(atom_98_12,atom_98_13).
first_bound_atom(bond2217,atom_98_12).
second_bound_atom(bond2217,atom_98_13).
double_bond(bond2217).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2217).
either_ring_or_chain_topology(bond2217).
unmarked(bond2217).
has_binding_with(atom_98_12,atom_98_15).
first_bound_atom(bond2218,atom_98_12).
second_bound_atom(bond2218,atom_98_15).
single_bond(bond2218).
non_stereo_bond(bond2218).
either_ring_or_chain_topology(bond2218).
unmarked(bond2218).
has_binding_with(atom_98_13,atom_98_14).
first_bound_atom(bond2219,atom_98_13).
second_bound_atom(bond2219,atom_98_14).
single_bond(bond2219).
non_stereo_bond(bond2219).
either_ring_or_chain_topology(bond2219).
unmarked(bond2219).
has_binding_with(atom_98_15,atom_98_16).
first_bound_atom(bond2220,atom_98_15).
second_bound_atom(bond2220,atom_98_16).
single_bond(bond2220).
non_stereo_bond(bond2220).
either_ring_or_chain_topology(bond2220).
unmarked(bond2220).
is_atom(atom_98_1).
atom_number(molecule98,atom_98_1,1).
atom_coordinate_x(atom_98_1,3.4581).
atom_coordinate_y(atom_98_1,-3.3291).
atom_coordinate_z(atom_98_1,0.0000).
atom_symbol(atom_98_1,c).
mass_difference(atom_98_1,0).
charge(atom_98_1,0).
atom_atom_mapping_number(atom_98_1,0).
is_atom(atom_98_2).
atom_number(molecule98,atom_98_2,2).
atom_coordinate_x(atom_98_2,4.6028).
atom_coordinate_y(atom_98_2,-3.9901).
atom_coordinate_z(atom_98_2,0.0000).
atom_symbol(atom_98_2,c).
mass_difference(atom_98_2,0).
charge(atom_98_2,0).
atom_atom_mapping_number(atom_98_2,0).
is_atom(atom_98_3).
atom_number(molecule98,atom_98_3,3).
atom_coordinate_x(atom_98_3,4.6028).
atom_coordinate_y(atom_98_3,-5.3202).
atom_coordinate_z(atom_98_3,0.0000).
atom_symbol(atom_98_3,o).
mass_difference(atom_98_3,0).
charge(atom_98_3,0).
atom_atom_mapping_number(atom_98_3,0).
is_atom(atom_98_4).
atom_number(molecule98,atom_98_4,4).
atom_coordinate_x(atom_98_4,5.7555).
atom_coordinate_y(atom_98_4,-3.3291).
atom_coordinate_z(atom_98_4,0.0000).
atom_symbol(atom_98_4,c).
mass_difference(atom_98_4,0).
charge(atom_98_4,0).
atom_atom_mapping_number(atom_98_4,0).
is_atom(atom_98_5).
atom_number(molecule98,atom_98_5,5).
atom_coordinate_x(atom_98_5,5.7555).
atom_coordinate_y(atom_98_5,-1.9991).
atom_coordinate_z(atom_98_5,0.0000).
atom_symbol(atom_98_5,c).
mass_difference(atom_98_5,0).
charge(atom_98_5,0).
atom_atom_mapping_number(atom_98_5,0).
is_atom(atom_98_6).
atom_number(molecule98,atom_98_6,6).
atom_coordinate_x(atom_98_6,6.9082).
atom_coordinate_y(atom_98_6,-1.3300).
atom_coordinate_z(atom_98_6,0.0000).
atom_symbol(atom_98_6,c).
mass_difference(atom_98_6,0).
charge(atom_98_6,0).
atom_atom_mapping_number(atom_98_6,0).
is_atom(atom_98_7).
atom_number(molecule98,atom_98_7,7).
atom_coordinate_x(atom_98_7,8.0609).
atom_coordinate_y(atom_98_7,-1.9991).
atom_coordinate_z(atom_98_7,0.0000).
atom_symbol(atom_98_7,c).
mass_difference(atom_98_7,0).
charge(atom_98_7,0).
atom_atom_mapping_number(atom_98_7,0).
is_atom(atom_98_8).
atom_number(molecule98,atom_98_8,8).
atom_coordinate_x(atom_98_8,8.0609).
atom_coordinate_y(atom_98_8,-3.3291).
atom_coordinate_z(atom_98_8,0.0000).
atom_symbol(atom_98_8,c).
mass_difference(atom_98_8,0).
charge(atom_98_8,0).
atom_atom_mapping_number(atom_98_8,0).
is_atom(atom_98_9).
atom_number(molecule98,atom_98_9,9).
atom_coordinate_x(atom_98_9,6.9082).
atom_coordinate_y(atom_98_9,-3.9901).
atom_coordinate_z(atom_98_9,0.0000).
atom_symbol(atom_98_9,c).
mass_difference(atom_98_9,0).
charge(atom_98_9,0).
atom_atom_mapping_number(atom_98_9,0).
is_atom(atom_98_10).
atom_number(molecule98,atom_98_10,10).
atom_coordinate_x(atom_98_10,2.3054).
atom_coordinate_y(atom_98_10,-3.9901).
atom_coordinate_z(atom_98_10,0.0000).
atom_symbol(atom_98_10,c).
mass_difference(atom_98_10,0).
charge(atom_98_10,0).
atom_atom_mapping_number(atom_98_10,0).
is_atom(atom_98_11).
atom_number(molecule98,atom_98_11,11).
atom_coordinate_x(atom_98_11,1.1527).
atom_coordinate_y(atom_98_11,-3.3291).
atom_coordinate_z(atom_98_11,0.0000).
atom_symbol(atom_98_11,c).
mass_difference(atom_98_11,0).
charge(atom_98_11,0).
atom_atom_mapping_number(atom_98_11,0).
is_atom(atom_98_12).
atom_number(molecule98,atom_98_12,12).
atom_coordinate_x(atom_98_12,1.1527).
atom_coordinate_y(atom_98_12,-1.9991).
atom_coordinate_z(atom_98_12,0.0000).
atom_symbol(atom_98_12,c).
mass_difference(atom_98_12,0).
charge(atom_98_12,0).
atom_atom_mapping_number(atom_98_12,0).
is_atom(atom_98_13).
atom_number(molecule98,atom_98_13,13).
atom_coordinate_x(atom_98_13,2.3054).
atom_coordinate_y(atom_98_13,-1.3300).
atom_coordinate_z(atom_98_13,0.0000).
atom_symbol(atom_98_13,c).
mass_difference(atom_98_13,0).
charge(atom_98_13,0).
atom_atom_mapping_number(atom_98_13,0).
is_atom(atom_98_14).
atom_number(molecule98,atom_98_14,14).
atom_coordinate_x(atom_98_14,3.4581).
atom_coordinate_y(atom_98_14,-1.9991).
atom_coordinate_z(atom_98_14,0.0000).
atom_symbol(atom_98_14,c).
mass_difference(atom_98_14,0).
charge(atom_98_14,0).
atom_atom_mapping_number(atom_98_14,0).
is_atom(atom_98_15).
atom_number(molecule98,atom_98_15,15).
atom_coordinate_x(atom_98_15,0.0000).
atom_coordinate_y(atom_98_15,-1.3300).
atom_coordinate_z(atom_98_15,0.0000).
atom_symbol(atom_98_15,o).
mass_difference(atom_98_15,0).
charge(atom_98_15,0).
atom_atom_mapping_number(atom_98_15,0).
is_atom(atom_98_16).
atom_number(molecule98,atom_98_16,16).
atom_coordinate_x(atom_98_16,0.0000).
atom_coordinate_y(atom_98_16,0.0000).
atom_coordinate_z(atom_98_16,0.0000).
atom_symbol(atom_98_16,c).
mass_difference(atom_98_16,0).
charge(atom_98_16,0).
atom_atom_mapping_number(atom_98_16,0).
is_atom(atom_98_17).
atom_number(molecule98,atom_98_17,17).
atom_coordinate_x(atom_98_17,2.3054).
atom_coordinate_y(atom_98_17,-5.3202).
atom_coordinate_z(atom_98_17,0.0000).
atom_symbol(atom_98_17,o).
mass_difference(atom_98_17,0).
charge(atom_98_17,0).
atom_atom_mapping_number(atom_98_17,0).
dsstox_rid(molecule98,22405).
dsstox_cid(molecule98,2405).
dsstox_generic_sid(molecule98,22405).
% const9e103ff206e1eaaf50dd11481c215cab9a110adac06388f6f07eabd7 --> 98_NCTRER_v4b
dsstox_fileid(molecule98,const9e103ff206e1eaaf50dd11481c215cab9a110adac06388f6f07eabd7).
structure_formula(molecule98,c14h12o3).
structure_molecularweight(molecule98,228.2433).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule98,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule98,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule98,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const638d64c0626a626b70e9494d33c602b1b6e9b14eefc80c1a5b4f354c --> 2-hydroxy-4-methoxy benzophenone
testsubstance_chemicalname(molecule98,const638d64c0626a626b70e9494d33c602b1b6e9b14eefc80c1a5b4f354c).
% constfd647f05a43e8f1317ec6ad348f5931fec70d3760f6b40bc099e81b1 --> 131-57-7
testsubstance_casrn(molecule98,constfd647f05a43e8f1317ec6ad348f5931fec70d3760f6b40bc099e81b1).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule98,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constc1a9091b7aaceffa10e82e2305cc3b2cbe3c72a1d1e4a73b8e7a7c42 --> (2-hydroxy-4-methoxyphenyl)(phenyl)methanone
structure_chemicalname_iupac(molecule98,constc1a9091b7aaceffa10e82e2305cc3b2cbe3c72a1d1e4a73b8e7a7c42).
% constf2986214069eda93ea2472374fd7b1b88de13a47cc470a8b32f38fb7 --> C1(C(=O)C2C=CC=CC=2)C(=CC(=CC=1)OC)O
structure_smiles(molecule98,constf2986214069eda93ea2472374fd7b1b88de13a47cc470a8b32f38fb7).
% constf2986214069eda93ea2472374fd7b1b88de13a47cc470a8b32f38fb7 --> C1(C(=O)C2C=CC=CC=2)C(=CC(=CC=1)OC)O
structure_parent_smiles(molecule98,constf2986214069eda93ea2472374fd7b1b88de13a47cc470a8b32f38fb7).
% const3c2d0b1076733e1786546b721ff8bca2d77ca7de8d1b4d533a581779 --> InChI=1/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3
structure_inchi(molecule98,const3c2d0b1076733e1786546b721ff8bca2d77ca7de8d1b4d533a581779).
% const5cb3174a48b3adfbeff155f0263ebdd56b4e64cb61d5118ddc5cf4cb --> DXGLGDHPHMLXJC-UHFFFAOYAX
structure_inchikey(molecule98,const5cb3174a48b3adfbeff155f0263ebdd56b4e64cb61d5118ddc5cf4cb).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule98,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule98,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule98,rat).
% conste5419c8a15fd8242f8e4a021c96d7d8b96add7a7afab6a88af6d8e54 --> Diphenylmethanes Benzophenones
chemclass_erb(molecule98,conste5419c8a15fd8242f8e4a021c96d7d8b96add7a7afab6a88af6d8e54).
er_rba(molecule98,0).
log_er_rba(molecule98,-10000).
mean_er_rba_chemclass(molecule98,0.0087).
f1_ring(molecule98,1).
f2_aromaticring(molecule98,1).
f3_phenolicring(molecule98,1).
f4_heteroatom(molecule98,0).
f5_phenol3nphenyl(molecule98,1).
f6_otherkeyfeatures(molecule98,0).
logp(molecule98,3.52).
number_of_atoms(molecule99,16).
number_of_bonds(molecule99,17).
number_of_atom_lists(molecule99,0).
has_binding_with(atom_99_1,atom_99_2).
first_bound_atom(bond2221,atom_99_1).
second_bound_atom(bond2221,atom_99_2).
single_bond(bond2221).
non_stereo_bond(bond2221).
either_ring_or_chain_topology(bond2221).
unmarked(bond2221).
has_binding_with(atom_99_1,atom_99_10).
first_bound_atom(bond2222,atom_99_1).
second_bound_atom(bond2222,atom_99_10).
single_bond(bond2222).
non_stereo_bond(bond2222).
either_ring_or_chain_topology(bond2222).
unmarked(bond2222).
has_binding_with(atom_99_1,atom_99_14).
first_bound_atom(bond2223,atom_99_1).
second_bound_atom(bond2223,atom_99_14).
double_bond(bond2223).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2223).
either_ring_or_chain_topology(bond2223).
unmarked(bond2223).
has_binding_with(atom_99_2,atom_99_3).
first_bound_atom(bond2224,atom_99_2).
second_bound_atom(bond2224,atom_99_3).
double_bond(bond2224).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2224).
either_ring_or_chain_topology(bond2224).
unmarked(bond2224).
has_binding_with(atom_99_2,atom_99_4).
first_bound_atom(bond2225,atom_99_2).
second_bound_atom(bond2225,atom_99_4).
single_bond(bond2225).
non_stereo_bond(bond2225).
either_ring_or_chain_topology(bond2225).
unmarked(bond2225).
has_binding_with(atom_99_4,atom_99_5).
first_bound_atom(bond2226,atom_99_4).
second_bound_atom(bond2226,atom_99_5).
single_bond(bond2226).
non_stereo_bond(bond2226).
either_ring_or_chain_topology(bond2226).
unmarked(bond2226).
has_binding_with(atom_99_4,atom_99_9).
first_bound_atom(bond2227,atom_99_4).
second_bound_atom(bond2227,atom_99_9).
double_bond(bond2227).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2227).
either_ring_or_chain_topology(bond2227).
unmarked(bond2227).
has_binding_with(atom_99_5,atom_99_6).
first_bound_atom(bond2228,atom_99_5).
second_bound_atom(bond2228,atom_99_6).
double_bond(bond2228).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2228).
either_ring_or_chain_topology(bond2228).
unmarked(bond2228).
has_binding_with(atom_99_6,atom_99_7).
first_bound_atom(bond2229,atom_99_6).
second_bound_atom(bond2229,atom_99_7).
single_bond(bond2229).
non_stereo_bond(bond2229).
either_ring_or_chain_topology(bond2229).
unmarked(bond2229).
has_binding_with(atom_99_7,atom_99_8).
first_bound_atom(bond2230,atom_99_7).
second_bound_atom(bond2230,atom_99_8).
double_bond(bond2230).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2230).
either_ring_or_chain_topology(bond2230).
unmarked(bond2230).
has_binding_with(atom_99_8,atom_99_9).
first_bound_atom(bond2231,atom_99_8).
second_bound_atom(bond2231,atom_99_9).
single_bond(bond2231).
non_stereo_bond(bond2231).
either_ring_or_chain_topology(bond2231).
unmarked(bond2231).
has_binding_with(atom_99_10,atom_99_11).
first_bound_atom(bond2232,atom_99_10).
second_bound_atom(bond2232,atom_99_11).
double_bond(bond2232).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2232).
either_ring_or_chain_topology(bond2232).
unmarked(bond2232).
has_binding_with(atom_99_10,atom_99_16).
first_bound_atom(bond2233,atom_99_10).
second_bound_atom(bond2233,atom_99_16).
single_bond(bond2233).
non_stereo_bond(bond2233).
either_ring_or_chain_topology(bond2233).
unmarked(bond2233).
has_binding_with(atom_99_11,atom_99_12).
first_bound_atom(bond2234,atom_99_11).
second_bound_atom(bond2234,atom_99_12).
single_bond(bond2234).
non_stereo_bond(bond2234).
either_ring_or_chain_topology(bond2234).
unmarked(bond2234).
has_binding_with(atom_99_12,atom_99_13).
first_bound_atom(bond2235,atom_99_12).
second_bound_atom(bond2235,atom_99_13).
double_bond(bond2235).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2235).
either_ring_or_chain_topology(bond2235).
unmarked(bond2235).
has_binding_with(atom_99_12,atom_99_15).
first_bound_atom(bond2236,atom_99_12).
second_bound_atom(bond2236,atom_99_15).
single_bond(bond2236).
non_stereo_bond(bond2236).
either_ring_or_chain_topology(bond2236).
unmarked(bond2236).
has_binding_with(atom_99_13,atom_99_14).
first_bound_atom(bond2237,atom_99_13).
second_bound_atom(bond2237,atom_99_14).
single_bond(bond2237).
non_stereo_bond(bond2237).
either_ring_or_chain_topology(bond2237).
unmarked(bond2237).
is_atom(atom_99_1).
atom_number(molecule99,atom_99_1,1).
atom_coordinate_x(atom_99_1,3.4581).
atom_coordinate_y(atom_99_1,-1.9991).
atom_coordinate_z(atom_99_1,0.0000).
atom_symbol(atom_99_1,c).
mass_difference(atom_99_1,0).
charge(atom_99_1,0).
atom_atom_mapping_number(atom_99_1,0).
is_atom(atom_99_2).
atom_number(molecule99,atom_99_2,2).
atom_coordinate_x(atom_99_2,4.6028).
atom_coordinate_y(atom_99_2,-2.6601).
atom_coordinate_z(atom_99_2,0.0000).
atom_symbol(atom_99_2,c).
mass_difference(atom_99_2,0).
charge(atom_99_2,0).
atom_atom_mapping_number(atom_99_2,0).
is_atom(atom_99_3).
atom_number(molecule99,atom_99_3,3).
atom_coordinate_x(atom_99_3,4.6028).
atom_coordinate_y(atom_99_3,-3.9901).
atom_coordinate_z(atom_99_3,0.0000).
atom_symbol(atom_99_3,o).
mass_difference(atom_99_3,0).
charge(atom_99_3,0).
atom_atom_mapping_number(atom_99_3,0).
is_atom(atom_99_4).
atom_number(molecule99,atom_99_4,4).
atom_coordinate_x(atom_99_4,5.7555).
atom_coordinate_y(atom_99_4,-1.9991).
atom_coordinate_z(atom_99_4,0.0000).
atom_symbol(atom_99_4,c).
mass_difference(atom_99_4,0).
charge(atom_99_4,0).
atom_atom_mapping_number(atom_99_4,0).
is_atom(atom_99_5).
atom_number(molecule99,atom_99_5,5).
atom_coordinate_x(atom_99_5,5.7555).
atom_coordinate_y(atom_99_5,-0.6691).
atom_coordinate_z(atom_99_5,0.0000).
atom_symbol(atom_99_5,c).
mass_difference(atom_99_5,0).
charge(atom_99_5,0).
atom_atom_mapping_number(atom_99_5,0).
is_atom(atom_99_6).
atom_number(molecule99,atom_99_6,6).
atom_coordinate_x(atom_99_6,6.9082).
atom_coordinate_y(atom_99_6,0.0000).
atom_coordinate_z(atom_99_6,0.0000).
atom_symbol(atom_99_6,c).
mass_difference(atom_99_6,0).
charge(atom_99_6,0).
atom_atom_mapping_number(atom_99_6,0).
is_atom(atom_99_7).
atom_number(molecule99,atom_99_7,7).
atom_coordinate_x(atom_99_7,8.0609).
atom_coordinate_y(atom_99_7,-0.6691).
atom_coordinate_z(atom_99_7,0.0000).
atom_symbol(atom_99_7,c).
mass_difference(atom_99_7,0).
charge(atom_99_7,0).
atom_atom_mapping_number(atom_99_7,0).
is_atom(atom_99_8).
atom_number(molecule99,atom_99_8,8).
atom_coordinate_x(atom_99_8,8.0609).
atom_coordinate_y(atom_99_8,-1.9991).
atom_coordinate_z(atom_99_8,0.0000).
atom_symbol(atom_99_8,c).
mass_difference(atom_99_8,0).
charge(atom_99_8,0).
atom_atom_mapping_number(atom_99_8,0).
is_atom(atom_99_9).
atom_number(molecule99,atom_99_9,9).
atom_coordinate_x(atom_99_9,6.9082).
atom_coordinate_y(atom_99_9,-2.6601).
atom_coordinate_z(atom_99_9,0.0000).
atom_symbol(atom_99_9,c).
mass_difference(atom_99_9,0).
charge(atom_99_9,0).
atom_atom_mapping_number(atom_99_9,0).
is_atom(atom_99_10).
atom_number(molecule99,atom_99_10,10).
atom_coordinate_x(atom_99_10,2.3054).
atom_coordinate_y(atom_99_10,-2.6601).
atom_coordinate_z(atom_99_10,0.0000).
atom_symbol(atom_99_10,c).
mass_difference(atom_99_10,0).
charge(atom_99_10,0).
atom_atom_mapping_number(atom_99_10,0).
is_atom(atom_99_11).
atom_number(molecule99,atom_99_11,11).
atom_coordinate_x(atom_99_11,1.1527).
atom_coordinate_y(atom_99_11,-1.9991).
atom_coordinate_z(atom_99_11,0.0000).
atom_symbol(atom_99_11,c).
mass_difference(atom_99_11,0).
charge(atom_99_11,0).
atom_atom_mapping_number(atom_99_11,0).
is_atom(atom_99_12).
atom_number(molecule99,atom_99_12,12).
atom_coordinate_x(atom_99_12,1.1527).
atom_coordinate_y(atom_99_12,-0.6691).
atom_coordinate_z(atom_99_12,0.0000).
atom_symbol(atom_99_12,c).
mass_difference(atom_99_12,0).
charge(atom_99_12,0).
atom_atom_mapping_number(atom_99_12,0).
is_atom(atom_99_13).
atom_number(molecule99,atom_99_13,13).
atom_coordinate_x(atom_99_13,2.3054).
atom_coordinate_y(atom_99_13,0.0000).
atom_coordinate_z(atom_99_13,0.0000).
atom_symbol(atom_99_13,c).
mass_difference(atom_99_13,0).
charge(atom_99_13,0).
atom_atom_mapping_number(atom_99_13,0).
is_atom(atom_99_14).
atom_number(molecule99,atom_99_14,14).
atom_coordinate_x(atom_99_14,3.4581).
atom_coordinate_y(atom_99_14,-0.6691).
atom_coordinate_z(atom_99_14,0.0000).
atom_symbol(atom_99_14,c).
mass_difference(atom_99_14,0).
charge(atom_99_14,0).
atom_atom_mapping_number(atom_99_14,0).
is_atom(atom_99_15).
atom_number(molecule99,atom_99_15,15).
atom_coordinate_x(atom_99_15,0.0000).
atom_coordinate_y(atom_99_15,0.0000).
atom_coordinate_z(atom_99_15,0.0000).
atom_symbol(atom_99_15,o).
mass_difference(atom_99_15,0).
charge(atom_99_15,0).
atom_atom_mapping_number(atom_99_15,0).
is_atom(atom_99_16).
atom_number(molecule99,atom_99_16,16).
atom_coordinate_x(atom_99_16,2.3054).
atom_coordinate_y(atom_99_16,-3.9901).
atom_coordinate_z(atom_99_16,0.0000).
atom_symbol(atom_99_16,o).
mass_difference(atom_99_16,0).
charge(atom_99_16,0).
atom_atom_mapping_number(atom_99_16,0).
dsstox_rid(molecule99,22406).
dsstox_cid(molecule99,2406).
dsstox_generic_sid(molecule99,22406).
% const282ff1991ceef43d1a37230b364e0c6c9b6d7867cf57f95b98cb28f9 --> 99_NCTRER_v4b
dsstox_fileid(molecule99,const282ff1991ceef43d1a37230b364e0c6c9b6d7867cf57f95b98cb28f9).
structure_formula(molecule99,c13h10o3).
structure_molecularweight(molecule99,214.2167).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule99,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule99,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule99,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const8db3238e56abf05b230834dba121360ec659bb3dca5e2202ab0cec1f --> 2,4-dihydroxy benzophenone
testsubstance_chemicalname(molecule99,const8db3238e56abf05b230834dba121360ec659bb3dca5e2202ab0cec1f).
% const148ae4ae7f12df027e6d3335dab40bf2ed0460c4b2062bd02a08d13b --> 131-56-6
testsubstance_casrn(molecule99,const148ae4ae7f12df027e6d3335dab40bf2ed0460c4b2062bd02a08d13b).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule99,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const1ab7a8dfa9cd1054b131b3b520092a2f993ba721bce247c0af612153 --> (2,4-dihydroxyphenyl)(phenyl)methanone
structure_chemicalname_iupac(molecule99,const1ab7a8dfa9cd1054b131b3b520092a2f993ba721bce247c0af612153).
% conste165f2f75f1e14a33dbfeaba15d34c8f3573b0be995f44596e0da4b1 --> C1(C(=O)C2C=CC=CC=2)C(=CC(=CC=1)O)O
structure_smiles(molecule99,conste165f2f75f1e14a33dbfeaba15d34c8f3573b0be995f44596e0da4b1).
% conste165f2f75f1e14a33dbfeaba15d34c8f3573b0be995f44596e0da4b1 --> C1(C(=O)C2C=CC=CC=2)C(=CC(=CC=1)O)O
structure_parent_smiles(molecule99,conste165f2f75f1e14a33dbfeaba15d34c8f3573b0be995f44596e0da4b1).
% constb0f8370c9649f82834c8c0dee28624e19909205eff2fb8253672552f --> InChI=1/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H
structure_inchi(molecule99,constb0f8370c9649f82834c8c0dee28624e19909205eff2fb8253672552f).
% const7eb7db28dcf15bd7278a2daeba90aa97b40a58b8a553f601a1689c5c --> ZXDDPOHVAMWLBH-UHFFFAOYAB
structure_inchikey(molecule99,const7eb7db28dcf15bd7278a2daeba90aa97b40a58b8a553f601a1689c5c).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule99,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule99,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule99,rat).
% conste5419c8a15fd8242f8e4a021c96d7d8b96add7a7afab6a88af6d8e54 --> Diphenylmethanes Benzophenones
chemclass_erb(molecule99,conste5419c8a15fd8242f8e4a021c96d7d8b96add7a7afab6a88af6d8e54).
er_rba(molecule99,0.00245).
log_er_rba(molecule99,-2.61).
mean_er_rba_chemclass(molecule99,0.0087).
f1_ring(molecule99,1).
f2_aromaticring(molecule99,1).
f3_phenolicring(molecule99,1).
f4_heteroatom(molecule99,0).
f5_phenol3nphenyl(molecule99,1).
f6_otherkeyfeatures(molecule99,0).
logp(molecule99,2.96).
number_of_atoms(molecule100,24).
number_of_bonds(molecule100,27).
number_of_atom_lists(molecule100,0).
has_binding_with(atom_100_1,atom_100_2).
first_bound_atom(bond2238,atom_100_1).
second_bound_atom(bond2238,atom_100_2).
double_bond(bond2238).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2238).
either_ring_or_chain_topology(bond2238).
unmarked(bond2238).
has_binding_with(atom_100_2,atom_100_3).
first_bound_atom(bond2239,atom_100_2).
second_bound_atom(bond2239,atom_100_3).
single_bond(bond2239).
non_stereo_bond(bond2239).
either_ring_or_chain_topology(bond2239).
unmarked(bond2239).
has_binding_with(atom_100_2,atom_100_6).
first_bound_atom(bond2240,atom_100_2).
second_bound_atom(bond2240,atom_100_6).
single_bond(bond2240).
non_stereo_bond(bond2240).
either_ring_or_chain_topology(bond2240).
unmarked(bond2240).
has_binding_with(atom_100_3,atom_100_4).
first_bound_atom(bond2241,atom_100_3).
second_bound_atom(bond2241,atom_100_4).
single_bond(bond2241).
non_stereo_bond(bond2241).
either_ring_or_chain_topology(bond2241).
unmarked(bond2241).
has_binding_with(atom_100_4,atom_100_5).
first_bound_atom(bond2242,atom_100_4).
second_bound_atom(bond2242,atom_100_5).
single_bond(bond2242).
non_stereo_bond(bond2242).
either_ring_or_chain_topology(bond2242).
unmarked(bond2242).
has_binding_with(atom_100_4,atom_100_11).
first_bound_atom(bond2243,atom_100_4).
second_bound_atom(bond2243,atom_100_11).
single_bond(bond2243).
non_stereo_bond(bond2243).
either_ring_or_chain_topology(bond2243).
unmarked(bond2243).
has_binding_with(atom_100_4,atom_100_18).
first_bound_atom(bond2244,atom_100_4).
second_bound_atom(bond2244,atom_100_18).
single_bond(bond2244).
non_stereo_bond(bond2244).
either_ring_or_chain_topology(bond2244).
unmarked(bond2244).
has_binding_with(atom_100_5,atom_100_6).
first_bound_atom(bond2245,atom_100_5).
second_bound_atom(bond2245,atom_100_6).
double_bond(bond2245).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2245).
either_ring_or_chain_topology(bond2245).
unmarked(bond2245).
has_binding_with(atom_100_5,atom_100_10).
first_bound_atom(bond2246,atom_100_5).
second_bound_atom(bond2246,atom_100_10).
single_bond(bond2246).
non_stereo_bond(bond2246).
either_ring_or_chain_topology(bond2246).
unmarked(bond2246).
has_binding_with(atom_100_6,atom_100_7).
first_bound_atom(bond2247,atom_100_6).
second_bound_atom(bond2247,atom_100_7).
single_bond(bond2247).
non_stereo_bond(bond2247).
either_ring_or_chain_topology(bond2247).
unmarked(bond2247).
has_binding_with(atom_100_7,atom_100_8).
first_bound_atom(bond2248,atom_100_7).
second_bound_atom(bond2248,atom_100_8).
double_bond(bond2248).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2248).
either_ring_or_chain_topology(bond2248).
unmarked(bond2248).
has_binding_with(atom_100_8,atom_100_9).
first_bound_atom(bond2249,atom_100_8).
second_bound_atom(bond2249,atom_100_9).
single_bond(bond2249).
non_stereo_bond(bond2249).
either_ring_or_chain_topology(bond2249).
unmarked(bond2249).
has_binding_with(atom_100_9,atom_100_10).
first_bound_atom(bond2250,atom_100_9).
second_bound_atom(bond2250,atom_100_10).
double_bond(bond2250).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2250).
either_ring_or_chain_topology(bond2250).
unmarked(bond2250).
has_binding_with(atom_100_11,atom_100_12).
first_bound_atom(bond2251,atom_100_11).
second_bound_atom(bond2251,atom_100_12).
double_bond(bond2251).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2251).
either_ring_or_chain_topology(bond2251).
unmarked(bond2251).
has_binding_with(atom_100_11,atom_100_16).
first_bound_atom(bond2252,atom_100_11).
second_bound_atom(bond2252,atom_100_16).
single_bond(bond2252).
non_stereo_bond(bond2252).
either_ring_or_chain_topology(bond2252).
unmarked(bond2252).
has_binding_with(atom_100_12,atom_100_13).
first_bound_atom(bond2253,atom_100_12).
second_bound_atom(bond2253,atom_100_13).
single_bond(bond2253).
non_stereo_bond(bond2253).
either_ring_or_chain_topology(bond2253).
unmarked(bond2253).
has_binding_with(atom_100_13,atom_100_14).
first_bound_atom(bond2254,atom_100_13).
second_bound_atom(bond2254,atom_100_14).
double_bond(bond2254).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2254).
either_ring_or_chain_topology(bond2254).
unmarked(bond2254).
has_binding_with(atom_100_14,atom_100_15).
first_bound_atom(bond2255,atom_100_14).
second_bound_atom(bond2255,atom_100_15).
single_bond(bond2255).
non_stereo_bond(bond2255).
either_ring_or_chain_topology(bond2255).
unmarked(bond2255).
has_binding_with(atom_100_14,atom_100_17).
first_bound_atom(bond2256,atom_100_14).
second_bound_atom(bond2256,atom_100_17).
single_bond(bond2256).
non_stereo_bond(bond2256).
either_ring_or_chain_topology(bond2256).
unmarked(bond2256).
has_binding_with(atom_100_15,atom_100_16).
first_bound_atom(bond2257,atom_100_15).
second_bound_atom(bond2257,atom_100_16).
double_bond(bond2257).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2257).
either_ring_or_chain_topology(bond2257).
unmarked(bond2257).
has_binding_with(atom_100_18,atom_100_19).
first_bound_atom(bond2258,atom_100_18).
second_bound_atom(bond2258,atom_100_19).
double_bond(bond2258).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2258).
either_ring_or_chain_topology(bond2258).
unmarked(bond2258).
has_binding_with(atom_100_18,atom_100_23).
first_bound_atom(bond2259,atom_100_18).
second_bound_atom(bond2259,atom_100_23).
single_bond(bond2259).
non_stereo_bond(bond2259).
either_ring_or_chain_topology(bond2259).
unmarked(bond2259).
has_binding_with(atom_100_19,atom_100_20).
first_bound_atom(bond2260,atom_100_19).
second_bound_atom(bond2260,atom_100_20).
single_bond(bond2260).
non_stereo_bond(bond2260).
either_ring_or_chain_topology(bond2260).
unmarked(bond2260).
has_binding_with(atom_100_20,atom_100_21).
first_bound_atom(bond2261,atom_100_20).
second_bound_atom(bond2261,atom_100_21).
double_bond(bond2261).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2261).
either_ring_or_chain_topology(bond2261).
unmarked(bond2261).
has_binding_with(atom_100_21,atom_100_22).
first_bound_atom(bond2262,atom_100_21).
second_bound_atom(bond2262,atom_100_22).
single_bond(bond2262).
non_stereo_bond(bond2262).
either_ring_or_chain_topology(bond2262).
unmarked(bond2262).
has_binding_with(atom_100_21,atom_100_24).
first_bound_atom(bond2263,atom_100_21).
second_bound_atom(bond2263,atom_100_24).
single_bond(bond2263).
non_stereo_bond(bond2263).
either_ring_or_chain_topology(bond2263).
unmarked(bond2263).
has_binding_with(atom_100_22,atom_100_23).
first_bound_atom(bond2264,atom_100_22).
second_bound_atom(bond2264,atom_100_23).
double_bond(bond2264).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2264).
either_ring_or_chain_topology(bond2264).
unmarked(bond2264).
is_atom(atom_100_1).
atom_number(molecule100,atom_100_1,1).
atom_coordinate_x(atom_100_1,0.5369).
atom_coordinate_y(atom_100_1,-6.3722).
atom_coordinate_z(atom_100_1,0.0000).
atom_symbol(atom_100_1,o).
mass_difference(atom_100_1,0).
charge(atom_100_1,0).
atom_atom_mapping_number(atom_100_1,0).
is_atom(atom_100_2).
atom_number(molecule100,atom_100_2,2).
atom_coordinate_x(atom_100_2,1.4292).
atom_coordinate_y(atom_100_2,-5.3773).
atom_coordinate_z(atom_100_2,0.0000).
atom_symbol(atom_100_2,c).
mass_difference(atom_100_2,0).
charge(atom_100_2,0).
atom_atom_mapping_number(atom_100_2,0).
is_atom(atom_100_3).
atom_number(molecule100,atom_100_3,3).
atom_coordinate_x(atom_100_3,2.7479).
atom_coordinate_y(atom_100_3,-5.5194).
atom_coordinate_z(atom_100_3,0.0000).
atom_symbol(atom_100_3,o).
mass_difference(atom_100_3,0).
charge(atom_100_3,0).
atom_atom_mapping_number(atom_100_3,0).
is_atom(atom_100_4).
atom_number(molecule100,atom_100_4,4).
atom_coordinate_x(atom_100_4,3.2927).
atom_coordinate_y(atom_100_4,-4.3034).
atom_coordinate_z(atom_100_4,0.0000).
atom_symbol(atom_100_4,c).
mass_difference(atom_100_4,0).
charge(atom_100_4,0).
atom_atom_mapping_number(atom_100_4,0).
is_atom(atom_100_5).
atom_number(molecule100,atom_100_5,5).
atom_coordinate_x(atom_100_5,2.3057).
atom_coordinate_y(atom_100_5,-3.4191).
atom_coordinate_z(atom_100_5,0.0000).
atom_symbol(atom_100_5,c).
mass_difference(atom_100_5,0).
charge(atom_100_5,0).
atom_atom_mapping_number(atom_100_5,0).
is_atom(atom_100_6).
atom_number(molecule100,atom_100_6,6).
atom_coordinate_x(atom_100_6,1.1528).
atom_coordinate_y(atom_100_6,-4.0823).
atom_coordinate_z(atom_100_6,0.0000).
atom_symbol(atom_100_6,c).
mass_difference(atom_100_6,0).
charge(atom_100_6,0).
atom_atom_mapping_number(atom_100_6,0).
is_atom(atom_100_7).
atom_number(molecule100,atom_100_7,7).
atom_coordinate_x(atom_100_7,0.0000).
atom_coordinate_y(atom_100_7,-3.4191).
atom_coordinate_z(atom_100_7,0.0000).
atom_symbol(atom_100_7,c).
mass_difference(atom_100_7,0).
charge(atom_100_7,0).
atom_atom_mapping_number(atom_100_7,0).
is_atom(atom_100_8).
atom_number(molecule100,atom_100_8,8).
atom_coordinate_x(atom_100_8,0.0000).
atom_coordinate_y(atom_100_8,-2.0846).
atom_coordinate_z(atom_100_8,0.0000).
atom_symbol(atom_100_8,c).
mass_difference(atom_100_8,0).
charge(atom_100_8,0).
atom_atom_mapping_number(atom_100_8,0).
is_atom(atom_100_9).
atom_number(molecule100,atom_100_9,9).
atom_coordinate_x(atom_100_9,1.1528).
atom_coordinate_y(atom_100_9,-1.4213).
atom_coordinate_z(atom_100_9,0.0000).
atom_symbol(atom_100_9,c).
mass_difference(atom_100_9,0).
charge(atom_100_9,0).
atom_atom_mapping_number(atom_100_9,0).
is_atom(atom_100_10).
atom_number(molecule100,atom_100_10,10).
atom_coordinate_x(atom_100_10,2.3057).
atom_coordinate_y(atom_100_10,-2.0846).
atom_coordinate_z(atom_100_10,0.0000).
atom_symbol(atom_100_10,c).
mass_difference(atom_100_10,0).
charge(atom_100_10,0).
atom_atom_mapping_number(atom_100_10,0).
is_atom(atom_100_11).
atom_number(molecule100,atom_100_11,11).
atom_coordinate_x(atom_100_11,4.0744).
atom_coordinate_y(atom_100_11,-3.2295).
atom_coordinate_z(atom_100_11,0.0000).
atom_symbol(atom_100_11,c).
mass_difference(atom_100_11,0).
charge(atom_100_11,0).
atom_atom_mapping_number(atom_100_11,0).
is_atom(atom_100_12).
atom_number(molecule100,atom_100_12,12).
atom_coordinate_x(atom_100_12,3.5296).
atom_coordinate_y(atom_100_12,-2.0135).
atom_coordinate_z(atom_100_12,0.0000).
atom_symbol(atom_100_12,c).
mass_difference(atom_100_12,0).
charge(atom_100_12,0).
atom_atom_mapping_number(atom_100_12,0).
is_atom(atom_100_13).
atom_number(molecule100,atom_100_13,13).
atom_coordinate_x(atom_100_13,4.3113).
atom_coordinate_y(atom_100_13,-0.9396).
atom_coordinate_z(atom_100_13,0.0000).
atom_symbol(atom_100_13,c).
mass_difference(atom_100_13,0).
charge(atom_100_13,0).
atom_atom_mapping_number(atom_100_13,0).
is_atom(atom_100_14).
atom_number(molecule100,atom_100_14,14).
atom_coordinate_x(atom_100_14,5.6379).
atom_coordinate_y(atom_100_14,-1.0818).
atom_coordinate_z(atom_100_14,0.0000).
atom_symbol(atom_100_14,c).
mass_difference(atom_100_14,0).
charge(atom_100_14,0).
atom_atom_mapping_number(atom_100_14,0).
is_atom(atom_100_15).
atom_number(molecule100,atom_100_15,15).
atom_coordinate_x(atom_100_15,6.1748).
atom_coordinate_y(atom_100_15,-2.2899).
atom_coordinate_z(atom_100_15,0.0000).
atom_symbol(atom_100_15,c).
mass_difference(atom_100_15,0).
charge(atom_100_15,0).
atom_atom_mapping_number(atom_100_15,0).
is_atom(atom_100_16).
atom_number(molecule100,atom_100_16,16).
atom_coordinate_x(atom_100_16,5.3931).
atom_coordinate_y(atom_100_16,-3.3717).
atom_coordinate_z(atom_100_16,0.0000).
atom_symbol(atom_100_16,c).
mass_difference(atom_100_16,0).
charge(atom_100_16,0).
atom_atom_mapping_number(atom_100_16,0).
is_atom(atom_100_17).
atom_number(molecule100,atom_100_17,17).
atom_coordinate_x(atom_100_17,6.4196).
atom_coordinate_y(atom_100_17,0.0000).
atom_coordinate_z(atom_100_17,0.0000).
atom_symbol(atom_100_17,o).
mass_difference(atom_100_17,0).
charge(atom_100_17,0).
atom_atom_mapping_number(atom_100_17,0).
is_atom(atom_100_18).
atom_number(molecule100,atom_100_18,18).
atom_coordinate_x(atom_100_18,4.4456).
atom_coordinate_y(atom_100_18,-4.9667).
atom_coordinate_z(atom_100_18,0.0000).
atom_symbol(atom_100_18,c).
mass_difference(atom_100_18,0).
charge(atom_100_18,0).
atom_atom_mapping_number(atom_100_18,0).
is_atom(atom_100_19).
atom_number(molecule100,atom_100_19,19).
atom_coordinate_x(atom_100_19,5.5905).
atom_coordinate_y(atom_100_19,-4.3034).
atom_coordinate_z(atom_100_19,0.0000).
atom_symbol(atom_100_19,c).
mass_difference(atom_100_19,0).
charge(atom_100_19,0).
atom_atom_mapping_number(atom_100_19,0).
is_atom(atom_100_20).
atom_number(molecule100,atom_100_20,20).
atom_coordinate_x(atom_100_20,6.7433).
atom_coordinate_y(atom_100_20,-4.9667).
atom_coordinate_z(atom_100_20,0.0000).
atom_symbol(atom_100_20,c).
mass_difference(atom_100_20,0).
charge(atom_100_20,0).
atom_atom_mapping_number(atom_100_20,0).
is_atom(atom_100_21).
atom_number(molecule100,atom_100_21,21).
atom_coordinate_x(atom_100_21,6.7433).
atom_coordinate_y(atom_100_21,-6.3012).
atom_coordinate_z(atom_100_21,0.0000).
atom_symbol(atom_100_21,c).
mass_difference(atom_100_21,0).
charge(atom_100_21,0).
atom_atom_mapping_number(atom_100_21,0).
is_atom(atom_100_22).
atom_number(molecule100,atom_100_22,22).
atom_coordinate_x(atom_100_22,5.5905).
atom_coordinate_y(atom_100_22,-6.9644).
atom_coordinate_z(atom_100_22,0.0000).
atom_symbol(atom_100_22,c).
mass_difference(atom_100_22,0).
charge(atom_100_22,0).
atom_atom_mapping_number(atom_100_22,0).
is_atom(atom_100_23).
atom_number(molecule100,atom_100_23,23).
atom_coordinate_x(atom_100_23,4.4456).
atom_coordinate_y(atom_100_23,-6.3012).
atom_coordinate_z(atom_100_23,0.0000).
atom_symbol(atom_100_23,c).
mass_difference(atom_100_23,0).
charge(atom_100_23,0).
atom_atom_mapping_number(atom_100_23,0).
is_atom(atom_100_24).
atom_number(molecule100,atom_100_24,24).
atom_coordinate_x(atom_100_24,7.8962).
atom_coordinate_y(atom_100_24,-6.9644).
atom_coordinate_z(atom_100_24,0.0000).
atom_symbol(atom_100_24,o).
mass_difference(atom_100_24,0).
charge(atom_100_24,0).
atom_atom_mapping_number(atom_100_24,0).
dsstox_rid(molecule100,22407).
dsstox_cid(molecule100,1125).
dsstox_generic_sid(molecule100,21125).
% constf3159bf0c0b1e92718fae1b179a871308610b5cc6a8ff2be8acb916e --> 100_NCTRER_v4b
dsstox_fileid(molecule100,constf3159bf0c0b1e92718fae1b179a871308610b5cc6a8ff2be8acb916e).
structure_formula(molecule100,c20h14o4).
structure_molecularweight(molecule100,318.3282).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule100,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule100,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule100,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule100,phenolphthalein).
% const77d79def356b2503d9ab8d22b6939ec2c6586cc9466e548c52103a59 --> 77-09-8
testsubstance_casrn(molecule100,const77d79def356b2503d9ab8d22b6939ec2c6586cc9466e548c52103a59).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule100,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const03f4cd7514f26bb75e57a52ba67701c2dadf4c97b5e1cdb0427cfbe1 --> furanone form shown [77-09-8], acid form [81-90-3]
chemicalnote(molecule100,const03f4cd7514f26bb75e57a52ba67701c2dadf4c97b5e1cdb0427cfbe1).
% const6b4e4c066a3f6673ce8ad954004962bda01936a6ee2e45d165dfce53 --> 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1(3H)-one
structure_chemicalname_iupac(molecule100,const6b4e4c066a3f6673ce8ad954004962bda01936a6ee2e45d165dfce53).
% const31e724e3c1b603dc6be62e7c053a5df43afa81a5409f11b1a15130cb --> O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
structure_smiles(molecule100,const31e724e3c1b603dc6be62e7c053a5df43afa81a5409f11b1a15130cb).
% const31e724e3c1b603dc6be62e7c053a5df43afa81a5409f11b1a15130cb --> O=C1OC(C2=C1C=CC=C2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
structure_parent_smiles(molecule100,const31e724e3c1b603dc6be62e7c053a5df43afa81a5409f11b1a15130cb).
% const8d578703ac4f6c7ba1d0246dc71ecf681caef3993c34be768aa8c631 --> InChI=1/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
structure_inchi(molecule100,const8d578703ac4f6c7ba1d0246dc71ecf681caef3993c34be768aa8c631).
% const8b6b1d512604470d8b623c3c36f07151100bdee215d4f89d5440b116 --> KJFMBFZCATUALV-UHFFFAOYAH
structure_inchikey(molecule100,const8b6b1d512604470d8b623c3c36f07151100bdee215d4f89d5440b116).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule100,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule100,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule100,rat).
% const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162 --> Diphenylmethanes Diphenolalkanes
chemclass_erb(molecule100,const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162).
er_rba(molecule100,0.0135).
log_er_rba(molecule100,-1.87).
mean_er_rba_chemclass(molecule100,0.0087).
f1_ring(molecule100,1).
f2_aromaticring(molecule100,1).
f3_phenolicring(molecule100,1).
f4_heteroatom(molecule100,0).
f5_phenol3nphenyl(molecule100,1).
f6_otherkeyfeatures(molecule100,0).
logp(molecule100,3.06).
number_of_atoms(molecule101,25).
number_of_bonds(molecule101,28).
number_of_atom_lists(molecule101,0).
has_binding_with(atom_101_1,atom_101_2).
first_bound_atom(bond2265,atom_101_1).
second_bound_atom(bond2265,atom_101_2).
single_bond(bond2265).
non_stereo_bond(bond2265).
either_ring_or_chain_topology(bond2265).
unmarked(bond2265).
has_binding_with(atom_101_1,atom_101_19).
first_bound_atom(bond2266,atom_101_1).
second_bound_atom(bond2266,atom_101_19).
single_bond(bond2266).
non_stereo_bond(bond2266).
either_ring_or_chain_topology(bond2266).
unmarked(bond2266).
has_binding_with(atom_101_1,atom_101_24).
first_bound_atom(bond2267,atom_101_1).
second_bound_atom(bond2267,atom_101_24).
double_bond(bond2267).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2267).
either_ring_or_chain_topology(bond2267).
unmarked(bond2267).
has_binding_with(atom_101_1,atom_101_25).
first_bound_atom(bond2268,atom_101_1).
second_bound_atom(bond2268,atom_101_25).
double_bond(bond2268).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2268).
either_ring_or_chain_topology(bond2268).
unmarked(bond2268).
has_binding_with(atom_101_2,atom_101_3).
first_bound_atom(bond2269,atom_101_2).
second_bound_atom(bond2269,atom_101_3).
single_bond(bond2269).
non_stereo_bond(bond2269).
either_ring_or_chain_topology(bond2269).
unmarked(bond2269).
has_binding_with(atom_101_3,atom_101_4).
first_bound_atom(bond2270,atom_101_3).
second_bound_atom(bond2270,atom_101_4).
single_bond(bond2270).
non_stereo_bond(bond2270).
either_ring_or_chain_topology(bond2270).
unmarked(bond2270).
has_binding_with(atom_101_3,atom_101_11).
first_bound_atom(bond2271,atom_101_3).
second_bound_atom(bond2271,atom_101_11).
single_bond(bond2271).
non_stereo_bond(bond2271).
either_ring_or_chain_topology(bond2271).
unmarked(bond2271).
has_binding_with(atom_101_3,atom_101_18).
first_bound_atom(bond2272,atom_101_3).
second_bound_atom(bond2272,atom_101_18).
single_bond(bond2272).
non_stereo_bond(bond2272).
either_ring_or_chain_topology(bond2272).
unmarked(bond2272).
has_binding_with(atom_101_4,atom_101_5).
first_bound_atom(bond2273,atom_101_4).
second_bound_atom(bond2273,atom_101_5).
single_bond(bond2273).
non_stereo_bond(bond2273).
either_ring_or_chain_topology(bond2273).
unmarked(bond2273).
has_binding_with(atom_101_4,atom_101_9).
first_bound_atom(bond2274,atom_101_4).
second_bound_atom(bond2274,atom_101_9).
double_bond(bond2274).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2274).
either_ring_or_chain_topology(bond2274).
unmarked(bond2274).
has_binding_with(atom_101_5,atom_101_6).
first_bound_atom(bond2275,atom_101_5).
second_bound_atom(bond2275,atom_101_6).
double_bond(bond2275).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2275).
either_ring_or_chain_topology(bond2275).
unmarked(bond2275).
has_binding_with(atom_101_6,atom_101_7).
first_bound_atom(bond2276,atom_101_6).
second_bound_atom(bond2276,atom_101_7).
single_bond(bond2276).
non_stereo_bond(bond2276).
either_ring_or_chain_topology(bond2276).
unmarked(bond2276).
has_binding_with(atom_101_7,atom_101_8).
first_bound_atom(bond2277,atom_101_7).
second_bound_atom(bond2277,atom_101_8).
double_bond(bond2277).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2277).
either_ring_or_chain_topology(bond2277).
unmarked(bond2277).
has_binding_with(atom_101_7,atom_101_10).
first_bound_atom(bond2278,atom_101_7).
second_bound_atom(bond2278,atom_101_10).
single_bond(bond2278).
non_stereo_bond(bond2278).
either_ring_or_chain_topology(bond2278).
unmarked(bond2278).
has_binding_with(atom_101_8,atom_101_9).
first_bound_atom(bond2279,atom_101_8).
second_bound_atom(bond2279,atom_101_9).
single_bond(bond2279).
non_stereo_bond(bond2279).
either_ring_or_chain_topology(bond2279).
unmarked(bond2279).
has_binding_with(atom_101_11,atom_101_12).
first_bound_atom(bond2280,atom_101_11).
second_bound_atom(bond2280,atom_101_12).
double_bond(bond2280).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2280).
either_ring_or_chain_topology(bond2280).
unmarked(bond2280).
has_binding_with(atom_101_11,atom_101_16).
first_bound_atom(bond2281,atom_101_11).
second_bound_atom(bond2281,atom_101_16).
single_bond(bond2281).
non_stereo_bond(bond2281).
either_ring_or_chain_topology(bond2281).
unmarked(bond2281).
has_binding_with(atom_101_12,atom_101_13).
first_bound_atom(bond2282,atom_101_12).
second_bound_atom(bond2282,atom_101_13).
single_bond(bond2282).
non_stereo_bond(bond2282).
either_ring_or_chain_topology(bond2282).
unmarked(bond2282).
has_binding_with(atom_101_13,atom_101_14).
first_bound_atom(bond2283,atom_101_13).
second_bound_atom(bond2283,atom_101_14).
double_bond(bond2283).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2283).
either_ring_or_chain_topology(bond2283).
unmarked(bond2283).
has_binding_with(atom_101_14,atom_101_15).
first_bound_atom(bond2284,atom_101_14).
second_bound_atom(bond2284,atom_101_15).
single_bond(bond2284).
non_stereo_bond(bond2284).
either_ring_or_chain_topology(bond2284).
unmarked(bond2284).
has_binding_with(atom_101_14,atom_101_17).
first_bound_atom(bond2285,atom_101_14).
second_bound_atom(bond2285,atom_101_17).
single_bond(bond2285).
non_stereo_bond(bond2285).
either_ring_or_chain_topology(bond2285).
unmarked(bond2285).
has_binding_with(atom_101_15,atom_101_16).
first_bound_atom(bond2286,atom_101_15).
second_bound_atom(bond2286,atom_101_16).
double_bond(bond2286).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2286).
either_ring_or_chain_topology(bond2286).
unmarked(bond2286).
has_binding_with(atom_101_18,atom_101_19).
first_bound_atom(bond2287,atom_101_18).
second_bound_atom(bond2287,atom_101_19).
double_bond(bond2287).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2287).
either_ring_or_chain_topology(bond2287).
unmarked(bond2287).
has_binding_with(atom_101_18,atom_101_23).
first_bound_atom(bond2288,atom_101_18).
second_bound_atom(bond2288,atom_101_23).
single_bond(bond2288).
non_stereo_bond(bond2288).
either_ring_or_chain_topology(bond2288).
unmarked(bond2288).
has_binding_with(atom_101_19,atom_101_20).
first_bound_atom(bond2289,atom_101_19).
second_bound_atom(bond2289,atom_101_20).
single_bond(bond2289).
non_stereo_bond(bond2289).
either_ring_or_chain_topology(bond2289).
unmarked(bond2289).
has_binding_with(atom_101_20,atom_101_21).
first_bound_atom(bond2290,atom_101_20).
second_bound_atom(bond2290,atom_101_21).
double_bond(bond2290).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2290).
either_ring_or_chain_topology(bond2290).
unmarked(bond2290).
has_binding_with(atom_101_21,atom_101_22).
first_bound_atom(bond2291,atom_101_21).
second_bound_atom(bond2291,atom_101_22).
single_bond(bond2291).
non_stereo_bond(bond2291).
either_ring_or_chain_topology(bond2291).
unmarked(bond2291).
has_binding_with(atom_101_22,atom_101_23).
first_bound_atom(bond2292,atom_101_22).
second_bound_atom(bond2292,atom_101_23).
double_bond(bond2292).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2292).
either_ring_or_chain_topology(bond2292).
unmarked(bond2292).
is_atom(atom_101_1).
atom_number(molecule101,atom_101_1,1).
atom_coordinate_x(atom_101_1,1.4291).
atom_coordinate_y(atom_101_1,-5.3770).
atom_coordinate_z(atom_101_1,0.0000).
atom_symbol(atom_101_1,s).
mass_difference(atom_101_1,0).
charge(atom_101_1,0).
atom_atom_mapping_number(atom_101_1,0).
is_atom(atom_101_2).
atom_number(molecule101,atom_101_2,2).
atom_coordinate_x(atom_101_2,2.7477).
atom_coordinate_y(atom_101_2,-5.5191).
atom_coordinate_z(atom_101_2,0.0000).
atom_symbol(atom_101_2,o).
mass_difference(atom_101_2,0).
charge(atom_101_2,0).
atom_atom_mapping_number(atom_101_2,0).
is_atom(atom_101_3).
atom_number(molecule101,atom_101_3,3).
atom_coordinate_x(atom_101_3,3.2925).
atom_coordinate_y(atom_101_3,-4.3032).
atom_coordinate_z(atom_101_3,0.0000).
atom_symbol(atom_101_3,c).
mass_difference(atom_101_3,0).
charge(atom_101_3,0).
atom_atom_mapping_number(atom_101_3,0).
is_atom(atom_101_4).
atom_number(molecule101,atom_101_4,4).
atom_coordinate_x(atom_101_4,4.4453).
atom_coordinate_y(atom_101_4,-4.9664).
atom_coordinate_z(atom_101_4,0.0000).
atom_symbol(atom_101_4,c).
mass_difference(atom_101_4,0).
charge(atom_101_4,0).
atom_atom_mapping_number(atom_101_4,0).
is_atom(atom_101_5).
atom_number(molecule101,atom_101_5,5).
atom_coordinate_x(atom_101_5,5.5902).
atom_coordinate_y(atom_101_5,-4.3032).
atom_coordinate_z(atom_101_5,0.0000).
atom_symbol(atom_101_5,c).
mass_difference(atom_101_5,0).
charge(atom_101_5,0).
atom_atom_mapping_number(atom_101_5,0).
is_atom(atom_101_6).
atom_number(molecule101,atom_101_6,6).
atom_coordinate_x(atom_101_6,6.7430).
atom_coordinate_y(atom_101_6,-4.9664).
atom_coordinate_z(atom_101_6,0.0000).
atom_symbol(atom_101_6,c).
mass_difference(atom_101_6,0).
charge(atom_101_6,0).
atom_atom_mapping_number(atom_101_6,0).
is_atom(atom_101_7).
atom_number(molecule101,atom_101_7,7).
atom_coordinate_x(atom_101_7,6.7430).
atom_coordinate_y(atom_101_7,-6.3008).
atom_coordinate_z(atom_101_7,0.0000).
atom_symbol(atom_101_7,c).
mass_difference(atom_101_7,0).
charge(atom_101_7,0).
atom_atom_mapping_number(atom_101_7,0).
is_atom(atom_101_8).
atom_number(molecule101,atom_101_8,8).
atom_coordinate_x(atom_101_8,5.5902).
atom_coordinate_y(atom_101_8,-6.9640).
atom_coordinate_z(atom_101_8,0.0000).
atom_symbol(atom_101_8,c).
mass_difference(atom_101_8,0).
charge(atom_101_8,0).
atom_atom_mapping_number(atom_101_8,0).
is_atom(atom_101_9).
atom_number(molecule101,atom_101_9,9).
atom_coordinate_x(atom_101_9,4.4453).
atom_coordinate_y(atom_101_9,-6.3008).
atom_coordinate_z(atom_101_9,0.0000).
atom_symbol(atom_101_9,c).
mass_difference(atom_101_9,0).
charge(atom_101_9,0).
atom_atom_mapping_number(atom_101_9,0).
is_atom(atom_101_10).
atom_number(molecule101,atom_101_10,10).
atom_coordinate_x(atom_101_10,7.8957).
atom_coordinate_y(atom_101_10,-6.9640).
atom_coordinate_z(atom_101_10,0.0000).
atom_symbol(atom_101_10,o).
mass_difference(atom_101_10,0).
charge(atom_101_10,0).
atom_atom_mapping_number(atom_101_10,0).
is_atom(atom_101_11).
atom_number(molecule101,atom_101_11,11).
atom_coordinate_x(atom_101_11,4.0742).
atom_coordinate_y(atom_101_11,-3.2294).
atom_coordinate_z(atom_101_11,0.0000).
atom_symbol(atom_101_11,c).
mass_difference(atom_101_11,0).
charge(atom_101_11,0).
atom_atom_mapping_number(atom_101_11,0).
is_atom(atom_101_12).
atom_number(molecule101,atom_101_12,12).
atom_coordinate_x(atom_101_12,3.5294).
atom_coordinate_y(atom_101_12,-2.0134).
atom_coordinate_z(atom_101_12,0.0000).
atom_symbol(atom_101_12,c).
mass_difference(atom_101_12,0).
charge(atom_101_12,0).
atom_atom_mapping_number(atom_101_12,0).
is_atom(atom_101_13).
atom_number(molecule101,atom_101_13,13).
atom_coordinate_x(atom_101_13,4.3111).
atom_coordinate_y(atom_101_13,-0.9396).
atom_coordinate_z(atom_101_13,0.0000).
atom_symbol(atom_101_13,c).
mass_difference(atom_101_13,0).
charge(atom_101_13,0).
atom_atom_mapping_number(atom_101_13,0).
is_atom(atom_101_14).
atom_number(molecule101,atom_101_14,14).
atom_coordinate_x(atom_101_14,5.6375).
atom_coordinate_y(atom_101_14,-1.0817).
atom_coordinate_z(atom_101_14,0.0000).
atom_symbol(atom_101_14,c).
mass_difference(atom_101_14,0).
charge(atom_101_14,0).
atom_atom_mapping_number(atom_101_14,0).
is_atom(atom_101_15).
atom_number(molecule101,atom_101_15,15).
atom_coordinate_x(atom_101_15,6.1745).
atom_coordinate_y(atom_101_15,-2.2898).
atom_coordinate_z(atom_101_15,0.0000).
atom_symbol(atom_101_15,c).
mass_difference(atom_101_15,0).
charge(atom_101_15,0).
atom_atom_mapping_number(atom_101_15,0).
is_atom(atom_101_16).
atom_number(molecule101,atom_101_16,16).
atom_coordinate_x(atom_101_16,5.3928).
atom_coordinate_y(atom_101_16,-3.3715).
atom_coordinate_z(atom_101_16,0.0000).
atom_symbol(atom_101_16,c).
mass_difference(atom_101_16,0).
charge(atom_101_16,0).
atom_atom_mapping_number(atom_101_16,0).
is_atom(atom_101_17).
atom_number(molecule101,atom_101_17,17).
atom_coordinate_x(atom_101_17,6.4192).
atom_coordinate_y(atom_101_17,0.0000).
atom_coordinate_z(atom_101_17,0.0000).
atom_symbol(atom_101_17,o).
mass_difference(atom_101_17,0).
charge(atom_101_17,0).
atom_atom_mapping_number(atom_101_17,0).
is_atom(atom_101_18).
atom_number(molecule101,atom_101_18,18).
atom_coordinate_x(atom_101_18,2.3056).
atom_coordinate_y(atom_101_18,-3.4189).
atom_coordinate_z(atom_101_18,0.0000).
atom_symbol(atom_101_18,c).
mass_difference(atom_101_18,0).
charge(atom_101_18,0).
atom_atom_mapping_number(atom_101_18,0).
is_atom(atom_101_19).
atom_number(molecule101,atom_101_19,19).
atom_coordinate_x(atom_101_19,1.1528).
atom_coordinate_y(atom_101_19,-4.0821).
atom_coordinate_z(atom_101_19,0.0000).
atom_symbol(atom_101_19,c).
mass_difference(atom_101_19,0).
charge(atom_101_19,0).
atom_atom_mapping_number(atom_101_19,0).
is_atom(atom_101_20).
atom_number(molecule101,atom_101_20,20).
atom_coordinate_x(atom_101_20,0.0000).
atom_coordinate_y(atom_101_20,-3.4189).
atom_coordinate_z(atom_101_20,0.0000).
atom_symbol(atom_101_20,c).
mass_difference(atom_101_20,0).
charge(atom_101_20,0).
atom_atom_mapping_number(atom_101_20,0).
is_atom(atom_101_21).
atom_number(molecule101,atom_101_21,21).
atom_coordinate_x(atom_101_21,0.0000).
atom_coordinate_y(atom_101_21,-2.0845).
atom_coordinate_z(atom_101_21,0.0000).
atom_symbol(atom_101_21,c).
mass_difference(atom_101_21,0).
charge(atom_101_21,0).
atom_atom_mapping_number(atom_101_21,0).
is_atom(atom_101_22).
atom_number(molecule101,atom_101_22,22).
atom_coordinate_x(atom_101_22,1.1528).
atom_coordinate_y(atom_101_22,-1.4212).
atom_coordinate_z(atom_101_22,0.0000).
atom_symbol(atom_101_22,c).
mass_difference(atom_101_22,0).
charge(atom_101_22,0).
atom_atom_mapping_number(atom_101_22,0).
is_atom(atom_101_23).
atom_number(molecule101,atom_101_23,23).
atom_coordinate_x(atom_101_23,2.3056).
atom_coordinate_y(atom_101_23,-2.0845).
atom_coordinate_z(atom_101_23,0.0000).
atom_symbol(atom_101_23,c).
mass_difference(atom_101_23,0).
charge(atom_101_23,0).
atom_atom_mapping_number(atom_101_23,0).
is_atom(atom_101_24).
atom_number(molecule101,atom_101_24,24).
atom_coordinate_x(atom_101_24,1.4291).
atom_coordinate_y(atom_101_24,-6.7114).
atom_coordinate_z(atom_101_24,0.0000).
atom_symbol(atom_101_24,o).
mass_difference(atom_101_24,0).
charge(atom_101_24,0).
atom_atom_mapping_number(atom_101_24,0).
is_atom(atom_101_25).
atom_number(molecule101,atom_101_25,25).
atom_coordinate_x(atom_101_25,0.1026).
atom_coordinate_y(atom_101_25,-5.5191).
atom_coordinate_z(atom_101_25,0.0000).
atom_symbol(atom_101_25,o).
mass_difference(atom_101_25,0).
charge(atom_101_25,0).
atom_atom_mapping_number(atom_101_25,0).
dsstox_rid(molecule101,22408).
dsstox_cid(molecule101,2408).
dsstox_generic_sid(molecule101,22408).
% constfce20258128a884503b5c3a22a65a35294bc112e2415a37005d1cfa3 --> 101_NCTRER_v4b
dsstox_fileid(molecule101,constfce20258128a884503b5c3a22a65a35294bc112e2415a37005d1cfa3).
structure_formula(molecule101,c19h14o5s).
structure_molecularweight(molecule101,354.3765).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule101,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule101,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule101,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const17602716ef76712857c62811023ccef0a4c5b89c738a187d24153b56 --> phenol red
testsubstance_chemicalname(molecule101,const17602716ef76712857c62811023ccef0a4c5b89c738a187d24153b56).
% const081c6e43725a0c5a40f1d4d983373a0f1b499a4d80874b532120ad16 --> 143-74-8
testsubstance_casrn(molecule101,const081c6e43725a0c5a40f1d4d983373a0f1b499a4d80874b532120ad16).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule101,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% consta08c385ada9ff4019a8185c1ad1c2ac15ee021166a988d6ea9cef5e6 --> 4,4'-(1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)diphenol
structure_chemicalname_iupac(molecule101,consta08c385ada9ff4019a8185c1ad1c2ac15ee021166a988d6ea9cef5e6).
% constae7912889763cac74dd0baf2f48ef827bb1942648078d5b63acb0b2a --> S1(OC(C2C=CC(=CC=2)O)(C3=CC=C(C=C3)O)C4=C1C=CC=C4)(=O)=O
structure_smiles(molecule101,constae7912889763cac74dd0baf2f48ef827bb1942648078d5b63acb0b2a).
% constae7912889763cac74dd0baf2f48ef827bb1942648078d5b63acb0b2a --> S1(OC(C2C=CC(=CC=2)O)(C3=CC=C(C=C3)O)C4=C1C=CC=C4)(=O)=O
structure_parent_smiles(molecule101,constae7912889763cac74dd0baf2f48ef827bb1942648078d5b63acb0b2a).
% const8e1d42d75ae62105ec2bd993ae724791877758c9a8fd5d73c19fdcdb --> InChI=1/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H
structure_inchi(molecule101,const8e1d42d75ae62105ec2bd993ae724791877758c9a8fd5d73c19fdcdb).
% const75dd0d7c4240fe91a56caf513e8699d6a1248169f934033b47220a91 --> BELBBZDIHDAJOR-UHFFFAOYAB
structure_inchikey(molecule101,const75dd0d7c4240fe91a56caf513e8699d6a1248169f934033b47220a91).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule101,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule101,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule101,rat).
% const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162 --> Diphenylmethanes Diphenolalkanes
chemclass_erb(molecule101,const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162).
er_rba(molecule101,0.00056).
log_er_rba(molecule101,-3.25).
mean_er_rba_chemclass(molecule101,0.0087).
f1_ring(molecule101,1).
f2_aromaticring(molecule101,1).
f3_phenolicring(molecule101,1).
f4_heteroatom(molecule101,0).
f5_phenol3nphenyl(molecule101,1).
f6_otherkeyfeatures(molecule101,0).
logp(molecule101,3.21).
number_of_atoms(molecule102,17).
number_of_bonds(molecule102,18).
number_of_atom_lists(molecule102,0).
has_binding_with(atom_102_1,atom_102_2).
first_bound_atom(bond2293,atom_102_1).
second_bound_atom(bond2293,atom_102_2).
single_bond(bond2293).
non_stereo_bond(bond2293).
either_ring_or_chain_topology(bond2293).
unmarked(bond2293).
has_binding_with(atom_102_1,atom_102_9).
first_bound_atom(bond2294,atom_102_1).
second_bound_atom(bond2294,atom_102_9).
single_bond(bond2294).
non_stereo_bond(bond2294).
either_ring_or_chain_topology(bond2294).
unmarked(bond2294).
has_binding_with(atom_102_1,atom_102_16).
first_bound_atom(bond2295,atom_102_1).
second_bound_atom(bond2295,atom_102_16).
double_bond(bond2295).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2295).
either_ring_or_chain_topology(bond2295).
unmarked(bond2295).
has_binding_with(atom_102_1,atom_102_17).
first_bound_atom(bond2296,atom_102_1).
second_bound_atom(bond2296,atom_102_17).
double_bond(bond2296).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2296).
either_ring_or_chain_topology(bond2296).
unmarked(bond2296).
has_binding_with(atom_102_2,atom_102_3).
first_bound_atom(bond2297,atom_102_2).
second_bound_atom(bond2297,atom_102_3).
single_bond(bond2297).
non_stereo_bond(bond2297).
either_ring_or_chain_topology(bond2297).
unmarked(bond2297).
has_binding_with(atom_102_2,atom_102_7).
first_bound_atom(bond2298,atom_102_2).
second_bound_atom(bond2298,atom_102_7).
double_bond(bond2298).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2298).
either_ring_or_chain_topology(bond2298).
unmarked(bond2298).
has_binding_with(atom_102_3,atom_102_4).
first_bound_atom(bond2299,atom_102_3).
second_bound_atom(bond2299,atom_102_4).
double_bond(bond2299).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2299).
either_ring_or_chain_topology(bond2299).
unmarked(bond2299).
has_binding_with(atom_102_4,atom_102_5).
first_bound_atom(bond2300,atom_102_4).
second_bound_atom(bond2300,atom_102_5).
single_bond(bond2300).
non_stereo_bond(bond2300).
either_ring_or_chain_topology(bond2300).
unmarked(bond2300).
has_binding_with(atom_102_5,atom_102_6).
first_bound_atom(bond2301,atom_102_5).
second_bound_atom(bond2301,atom_102_6).
double_bond(bond2301).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2301).
either_ring_or_chain_topology(bond2301).
unmarked(bond2301).
has_binding_with(atom_102_5,atom_102_8).
first_bound_atom(bond2302,atom_102_5).
second_bound_atom(bond2302,atom_102_8).
single_bond(bond2302).
non_stereo_bond(bond2302).
either_ring_or_chain_topology(bond2302).
unmarked(bond2302).
has_binding_with(atom_102_6,atom_102_7).
first_bound_atom(bond2303,atom_102_6).
second_bound_atom(bond2303,atom_102_7).
single_bond(bond2303).
non_stereo_bond(bond2303).
either_ring_or_chain_topology(bond2303).
unmarked(bond2303).
has_binding_with(atom_102_9,atom_102_10).
first_bound_atom(bond2304,atom_102_9).
second_bound_atom(bond2304,atom_102_10).
double_bond(bond2304).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2304).
either_ring_or_chain_topology(bond2304).
unmarked(bond2304).
has_binding_with(atom_102_9,atom_102_14).
first_bound_atom(bond2305,atom_102_9).
second_bound_atom(bond2305,atom_102_14).
single_bond(bond2305).
non_stereo_bond(bond2305).
either_ring_or_chain_topology(bond2305).
unmarked(bond2305).
has_binding_with(atom_102_10,atom_102_11).
first_bound_atom(bond2306,atom_102_10).
second_bound_atom(bond2306,atom_102_11).
single_bond(bond2306).
non_stereo_bond(bond2306).
either_ring_or_chain_topology(bond2306).
unmarked(bond2306).
has_binding_with(atom_102_11,atom_102_12).
first_bound_atom(bond2307,atom_102_11).
second_bound_atom(bond2307,atom_102_12).
double_bond(bond2307).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2307).
either_ring_or_chain_topology(bond2307).
unmarked(bond2307).
has_binding_with(atom_102_12,atom_102_13).
first_bound_atom(bond2308,atom_102_12).
second_bound_atom(bond2308,atom_102_13).
single_bond(bond2308).
non_stereo_bond(bond2308).
either_ring_or_chain_topology(bond2308).
unmarked(bond2308).
has_binding_with(atom_102_12,atom_102_15).
first_bound_atom(bond2309,atom_102_12).
second_bound_atom(bond2309,atom_102_15).
single_bond(bond2309).
non_stereo_bond(bond2309).
either_ring_or_chain_topology(bond2309).
unmarked(bond2309).
has_binding_with(atom_102_13,atom_102_14).
first_bound_atom(bond2310,atom_102_13).
second_bound_atom(bond2310,atom_102_14).
double_bond(bond2310).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2310).
either_ring_or_chain_topology(bond2310).
unmarked(bond2310).
is_atom(atom_102_1).
atom_number(molecule102,atom_102_1,1).
atom_coordinate_x(atom_102_1,5.3218).
atom_coordinate_y(atom_102_1,-1.3304).
atom_coordinate_z(atom_102_1,0.0000).
atom_symbol(atom_102_1,s).
mass_difference(atom_102_1,0).
charge(atom_102_1,0).
atom_atom_mapping_number(atom_102_1,0).
is_atom(atom_102_2).
atom_number(molecule102,atom_102_2,2).
atom_coordinate_x(atom_102_2,3.9913).
atom_coordinate_y(atom_102_2,-1.3304).
atom_coordinate_z(atom_102_2,0.0000).
atom_symbol(atom_102_2,c).
mass_difference(atom_102_2,0).
charge(atom_102_2,0).
atom_atom_mapping_number(atom_102_2,0).
is_atom(atom_102_3).
atom_number(molecule102,atom_102_3,3).
atom_coordinate_x(atom_102_3,3.3208).
atom_coordinate_y(atom_102_3,-0.1809).
atom_coordinate_z(atom_102_3,0.0000).
atom_symbol(atom_102_3,c).
mass_difference(atom_102_3,0).
charge(atom_102_3,0).
atom_atom_mapping_number(atom_102_3,0).
is_atom(atom_102_4).
atom_number(molecule102,atom_102_4,4).
atom_coordinate_x(atom_102_4,1.9903).
atom_coordinate_y(atom_102_4,-0.1809).
atom_coordinate_z(atom_102_4,0.0000).
atom_symbol(atom_102_4,c).
mass_difference(atom_102_4,0).
charge(atom_102_4,0).
atom_atom_mapping_number(atom_102_4,0).
is_atom(atom_102_5).
atom_number(molecule102,atom_102_5,5).
atom_coordinate_x(atom_102_5,1.3304).
atom_coordinate_y(atom_102_5,-1.3304).
atom_coordinate_z(atom_102_5,0.0000).
atom_symbol(atom_102_5,c).
mass_difference(atom_102_5,0).
charge(atom_102_5,0).
atom_atom_mapping_number(atom_102_5,0).
is_atom(atom_102_6).
atom_number(molecule102,atom_102_6,6).
atom_coordinate_x(atom_102_6,1.9903).
atom_coordinate_y(atom_102_6,-2.4799).
atom_coordinate_z(atom_102_6,0.0000).
atom_symbol(atom_102_6,c).
mass_difference(atom_102_6,0).
charge(atom_102_6,0).
atom_atom_mapping_number(atom_102_6,0).
is_atom(atom_102_7).
atom_number(molecule102,atom_102_7,7).
atom_coordinate_x(atom_102_7,3.3208).
atom_coordinate_y(atom_102_7,-2.4799).
atom_coordinate_z(atom_102_7,0.0000).
atom_symbol(atom_102_7,c).
mass_difference(atom_102_7,0).
charge(atom_102_7,0).
atom_atom_mapping_number(atom_102_7,0).
is_atom(atom_102_8).
atom_number(molecule102,atom_102_8,8).
atom_coordinate_x(atom_102_8,0.0000).
atom_coordinate_y(atom_102_8,-1.3304).
atom_coordinate_z(atom_102_8,0.0000).
atom_symbol(atom_102_8,o).
mass_difference(atom_102_8,0).
charge(atom_102_8,0).
atom_atom_mapping_number(atom_102_8,0).
is_atom(atom_102_9).
atom_number(molecule102,atom_102_9,9).
atom_coordinate_x(atom_102_9,6.6522).
atom_coordinate_y(atom_102_9,-1.3304).
atom_coordinate_z(atom_102_9,0.0000).
atom_symbol(atom_102_9,c).
mass_difference(atom_102_9,0).
charge(atom_102_9,0).
atom_atom_mapping_number(atom_102_9,0).
is_atom(atom_102_10).
atom_number(molecule102,atom_102_10,10).
atom_coordinate_x(atom_102_10,7.3121).
atom_coordinate_y(atom_102_10,-0.1809).
atom_coordinate_z(atom_102_10,0.0000).
atom_symbol(atom_102_10,c).
mass_difference(atom_102_10,0).
charge(atom_102_10,0).
atom_atom_mapping_number(atom_102_10,0).
is_atom(atom_102_11).
atom_number(molecule102,atom_102_11,11).
atom_coordinate_x(atom_102_11,8.6532).
atom_coordinate_y(atom_102_11,-0.1809).
atom_coordinate_z(atom_102_11,0.0000).
atom_symbol(atom_102_11,c).
mass_difference(atom_102_11,0).
charge(atom_102_11,0).
atom_atom_mapping_number(atom_102_11,0).
is_atom(atom_102_12).
atom_number(molecule102,atom_102_12,12).
atom_coordinate_x(atom_102_12,9.3131).
atom_coordinate_y(atom_102_12,-1.3304).
atom_coordinate_z(atom_102_12,0.0000).
atom_symbol(atom_102_12,c).
mass_difference(atom_102_12,0).
charge(atom_102_12,0).
atom_atom_mapping_number(atom_102_12,0).
is_atom(atom_102_13).
atom_number(molecule102,atom_102_13,13).
atom_coordinate_x(atom_102_13,8.6532).
atom_coordinate_y(atom_102_13,-2.4799).
atom_coordinate_z(atom_102_13,0.0000).
atom_symbol(atom_102_13,c).
mass_difference(atom_102_13,0).
charge(atom_102_13,0).
atom_atom_mapping_number(atom_102_13,0).
is_atom(atom_102_14).
atom_number(molecule102,atom_102_14,14).
atom_coordinate_x(atom_102_14,7.3121).
atom_coordinate_y(atom_102_14,-2.4799).
atom_coordinate_z(atom_102_14,0.0000).
atom_symbol(atom_102_14,c).
mass_difference(atom_102_14,0).
charge(atom_102_14,0).
atom_atom_mapping_number(atom_102_14,0).
is_atom(atom_102_15).
atom_number(molecule102,atom_102_15,15).
atom_coordinate_x(atom_102_15,10.6435).
atom_coordinate_y(atom_102_15,-1.3304).
atom_coordinate_z(atom_102_15,0.0000).
atom_symbol(atom_102_15,o).
mass_difference(atom_102_15,0).
charge(atom_102_15,0).
atom_atom_mapping_number(atom_102_15,0).
is_atom(atom_102_16).
atom_number(molecule102,atom_102_16,16).
atom_coordinate_x(atom_102_16,5.3218).
atom_coordinate_y(atom_102_16,-2.6609).
atom_coordinate_z(atom_102_16,0.0000).
atom_symbol(atom_102_16,o).
mass_difference(atom_102_16,0).
charge(atom_102_16,0).
atom_atom_mapping_number(atom_102_16,0).
is_atom(atom_102_17).
atom_number(molecule102,atom_102_17,17).
atom_coordinate_x(atom_102_17,5.3218).
atom_coordinate_y(atom_102_17,0.0000).
atom_coordinate_z(atom_102_17,0.0000).
atom_symbol(atom_102_17,o).
mass_difference(atom_102_17,0).
charge(atom_102_17,0).
atom_atom_mapping_number(atom_102_17,0).
dsstox_rid(molecule102,22409).
dsstox_cid(molecule102,2409).
dsstox_generic_sid(molecule102,22409).
% const5515c028bc5cd1fb669a1fe3c85bd52927f66c2f2786feb19f6bbd97 --> 102_NCTRER_v4b
dsstox_fileid(molecule102,const5515c028bc5cd1fb669a1fe3c85bd52927f66c2f2786feb19f6bbd97).
structure_formula(molecule102,c12h10o4s).
structure_molecularweight(molecule102,250.2686).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule102,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule102,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule102,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const5deaa79fe390e9e3ae5ec0fd084eb16907aa4cd12a2a19e4f8a88b54 --> 4,4'-sulfonyldiphenol
testsubstance_chemicalname(molecule102,const5deaa79fe390e9e3ae5ec0fd084eb16907aa4cd12a2a19e4f8a88b54).
% constaee517456f81918dd8e621930b6af43976d1d86fa5e28dadeb066048 --> 80-09-1
testsubstance_casrn(molecule102,constaee517456f81918dd8e621930b6af43976d1d86fa5e28dadeb066048).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule102,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const5deaa79fe390e9e3ae5ec0fd084eb16907aa4cd12a2a19e4f8a88b54 --> 4,4'-sulfonyldiphenol
structure_chemicalname_iupac(molecule102,const5deaa79fe390e9e3ae5ec0fd084eb16907aa4cd12a2a19e4f8a88b54).
% const17e5658ab02dcf81f043bcd0d8804032e8e4b3a1b4487faaf064515e --> S(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(=O)=O
structure_smiles(molecule102,const17e5658ab02dcf81f043bcd0d8804032e8e4b3a1b4487faaf064515e).
% const17e5658ab02dcf81f043bcd0d8804032e8e4b3a1b4487faaf064515e --> S(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(=O)=O
structure_parent_smiles(molecule102,const17e5658ab02dcf81f043bcd0d8804032e8e4b3a1b4487faaf064515e).
% constdc4bffac77f427153e532480c9c9c7e4bf27497c36b16acdc0a49413 --> InChI=1/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
structure_inchi(molecule102,constdc4bffac77f427153e532480c9c9c7e4bf27497c36b16acdc0a49413).
% const7edec394413f5b0dbec031adb0f02648d154b7aa4645a260c37d463b --> VPWNQTHUCYMVMZ-UHFFFAOYAO
structure_inchikey(molecule102,const7edec394413f5b0dbec031adb0f02648d154b7aa4645a260c37d463b).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule102,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule102,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule102,rat).
% conste5419c8a15fd8242f8e4a021c96d7d8b96add7a7afab6a88af6d8e54 --> Diphenylmethanes Benzophenones
chemclass_erb(molecule102,conste5419c8a15fd8242f8e4a021c96d7d8b96add7a7afab6a88af6d8e54).
er_rba(molecule102,0.00085).
log_er_rba(molecule102,-3.07).
mean_er_rba_chemclass(molecule102,0.0087).
f1_ring(molecule102,1).
f2_aromaticring(molecule102,1).
f3_phenolicring(molecule102,1).
f4_heteroatom(molecule102,0).
f5_phenol3nphenyl(molecule102,1).
f6_otherkeyfeatures(molecule102,0).
logp(molecule102,1.65).
number_of_atoms(molecule103,18).
number_of_bonds(molecule103,18).
number_of_atom_lists(molecule103,0).
has_binding_with(atom_103_1,atom_103_2).
first_bound_atom(bond2311,atom_103_1).
second_bound_atom(bond2311,atom_103_2).
single_bond(bond2311).
non_stereo_bond(bond2311).
either_ring_or_chain_topology(bond2311).
unmarked(bond2311).
has_binding_with(atom_103_1,atom_103_4).
first_bound_atom(bond2312,atom_103_1).
second_bound_atom(bond2312,atom_103_4).
double_bond(bond2312).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2312).
either_ring_or_chain_topology(bond2312).
unmarked(bond2312).
has_binding_with(atom_103_1,atom_103_10).
first_bound_atom(bond2313,atom_103_1).
second_bound_atom(bond2313,atom_103_10).
single_bond(bond2313).
non_stereo_bond(bond2313).
either_ring_or_chain_topology(bond2313).
unmarked(bond2313).
has_binding_with(atom_103_2,atom_103_3).
first_bound_atom(bond2314,atom_103_2).
second_bound_atom(bond2314,atom_103_3).
single_bond(bond2314).
non_stereo_bond(bond2314).
either_ring_or_chain_topology(bond2314).
unmarked(bond2314).
has_binding_with(atom_103_4,atom_103_5).
first_bound_atom(bond2315,atom_103_4).
second_bound_atom(bond2315,atom_103_5).
single_bond(bond2315).
non_stereo_bond(bond2315).
either_ring_or_chain_topology(bond2315).
unmarked(bond2315).
has_binding_with(atom_103_5,atom_103_6).
first_bound_atom(bond2316,atom_103_5).
second_bound_atom(bond2316,atom_103_6).
double_bond(bond2316).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2316).
either_ring_or_chain_topology(bond2316).
unmarked(bond2316).
has_binding_with(atom_103_6,atom_103_7).
first_bound_atom(bond2317,atom_103_6).
second_bound_atom(bond2317,atom_103_7).
single_bond(bond2317).
non_stereo_bond(bond2317).
either_ring_or_chain_topology(bond2317).
unmarked(bond2317).
has_binding_with(atom_103_7,atom_103_8).
first_bound_atom(bond2318,atom_103_7).
second_bound_atom(bond2318,atom_103_8).
single_bond(bond2318).
non_stereo_bond(bond2318).
either_ring_or_chain_topology(bond2318).
unmarked(bond2318).
has_binding_with(atom_103_7,atom_103_10).
first_bound_atom(bond2319,atom_103_7).
second_bound_atom(bond2319,atom_103_10).
double_bond(bond2319).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2319).
either_ring_or_chain_topology(bond2319).
unmarked(bond2319).
has_binding_with(atom_103_8,atom_103_9).
first_bound_atom(bond2320,atom_103_8).
second_bound_atom(bond2320,atom_103_9).
single_bond(bond2320).
non_stereo_bond(bond2320).
either_ring_or_chain_topology(bond2320).
unmarked(bond2320).
has_binding_with(atom_103_10,atom_103_11).
first_bound_atom(bond2321,atom_103_10).
second_bound_atom(bond2321,atom_103_11).
single_bond(bond2321).
non_stereo_bond(bond2321).
either_ring_or_chain_topology(bond2321).
unmarked(bond2321).
has_binding_with(atom_103_11,atom_103_12).
first_bound_atom(bond2322,atom_103_11).
second_bound_atom(bond2322,atom_103_12).
single_bond(bond2322).
non_stereo_bond(bond2322).
either_ring_or_chain_topology(bond2322).
unmarked(bond2322).
has_binding_with(atom_103_11,atom_103_15).
first_bound_atom(bond2323,atom_103_11).
second_bound_atom(bond2323,atom_103_15).
single_bond(bond2323).
non_stereo_bond(bond2323).
either_ring_or_chain_topology(bond2323).
unmarked(bond2323).
has_binding_with(atom_103_12,atom_103_13).
first_bound_atom(bond2324,atom_103_12).
second_bound_atom(bond2324,atom_103_13).
single_bond(bond2324).
non_stereo_bond(bond2324).
either_ring_or_chain_topology(bond2324).
unmarked(bond2324).
has_binding_with(atom_103_13,atom_103_14).
first_bound_atom(bond2325,atom_103_13).
second_bound_atom(bond2325,atom_103_14).
single_bond(bond2325).
non_stereo_bond(bond2325).
either_ring_or_chain_topology(bond2325).
unmarked(bond2325).
has_binding_with(atom_103_15,atom_103_16).
first_bound_atom(bond2326,atom_103_15).
second_bound_atom(bond2326,atom_103_16).
double_bond(bond2326).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2326).
either_ring_or_chain_topology(bond2326).
unmarked(bond2326).
has_binding_with(atom_103_15,atom_103_17).
first_bound_atom(bond2327,atom_103_15).
second_bound_atom(bond2327,atom_103_17).
single_bond(bond2327).
non_stereo_bond(bond2327).
either_ring_or_chain_topology(bond2327).
unmarked(bond2327).
has_binding_with(atom_103_17,atom_103_18).
first_bound_atom(bond2328,atom_103_17).
second_bound_atom(bond2328,atom_103_18).
single_bond(bond2328).
non_stereo_bond(bond2328).
either_ring_or_chain_topology(bond2328).
unmarked(bond2328).
is_atom(atom_103_1).
atom_number(molecule103,atom_103_1,1).
atom_coordinate_x(atom_103_1,4.6558).
atom_coordinate_y(atom_103_1,-2.3003).
atom_coordinate_z(atom_103_1,0.0000).
atom_symbol(atom_103_1,c).
mass_difference(atom_103_1,0).
charge(atom_103_1,0).
atom_atom_mapping_number(atom_103_1,0).
is_atom(atom_103_2).
atom_number(molecule103,atom_103_2,2).
atom_coordinate_x(atom_103_2,3.9858).
atom_coordinate_y(atom_103_2,-1.1536).
atom_coordinate_z(atom_103_2,0.0000).
atom_symbol(atom_103_2,c).
mass_difference(atom_103_2,0).
charge(atom_103_2,0).
atom_atom_mapping_number(atom_103_2,0).
is_atom(atom_103_3).
atom_number(molecule103,atom_103_3,3).
atom_coordinate_x(atom_103_3,4.6558).
atom_coordinate_y(atom_103_3,0.0000).
atom_coordinate_z(atom_103_3,0.0000).
atom_symbol(atom_103_3,c).
mass_difference(atom_103_3,0).
charge(atom_103_3,0).
atom_atom_mapping_number(atom_103_3,0).
is_atom(atom_103_4).
atom_number(molecule103,atom_103_4,4).
atom_coordinate_x(atom_103_4,5.9821).
atom_coordinate_y(atom_103_4,-2.3003).
atom_coordinate_z(atom_103_4,0.0000).
atom_symbol(atom_103_4,c).
mass_difference(atom_103_4,0).
charge(atom_103_4,0).
atom_atom_mapping_number(atom_103_4,0).
is_atom(atom_103_5).
atom_number(molecule103,atom_103_5,5).
atom_coordinate_x(atom_103_5,6.6452).
atom_coordinate_y(atom_103_5,-3.4539).
atom_coordinate_z(atom_103_5,0.0000).
atom_symbol(atom_103_5,c).
mass_difference(atom_103_5,0).
charge(atom_103_5,0).
atom_atom_mapping_number(atom_103_5,0).
is_atom(atom_103_6).
atom_number(molecule103,atom_103_6,6).
atom_coordinate_x(atom_103_6,5.9821).
atom_coordinate_y(atom_103_6,-4.6075).
atom_coordinate_z(atom_103_6,0.0000).
atom_symbol(atom_103_6,c).
mass_difference(atom_103_6,0).
charge(atom_103_6,0).
atom_atom_mapping_number(atom_103_6,0).
is_atom(atom_103_7).
atom_number(molecule103,atom_103_7,7).
atom_coordinate_x(atom_103_7,4.6558).
atom_coordinate_y(atom_103_7,-4.6075).
atom_coordinate_z(atom_103_7,0.0000).
atom_symbol(atom_103_7,c).
mass_difference(atom_103_7,0).
charge(atom_103_7,0).
atom_atom_mapping_number(atom_103_7,0).
is_atom(atom_103_8).
atom_number(molecule103,atom_103_8,8).
atom_coordinate_x(atom_103_8,3.9858).
atom_coordinate_y(atom_103_8,-5.7541).
atom_coordinate_z(atom_103_8,0.0000).
atom_symbol(atom_103_8,c).
mass_difference(atom_103_8,0).
charge(atom_103_8,0).
atom_atom_mapping_number(atom_103_8,0).
is_atom(atom_103_9).
atom_number(molecule103,atom_103_9,9).
atom_coordinate_x(atom_103_9,4.6558).
atom_coordinate_y(atom_103_9,-6.9077).
atom_coordinate_z(atom_103_9,0.0000).
atom_symbol(atom_103_9,c).
mass_difference(atom_103_9,0).
charge(atom_103_9,0).
atom_atom_mapping_number(atom_103_9,0).
is_atom(atom_103_10).
atom_number(molecule103,atom_103_10,10).
atom_coordinate_x(atom_103_10,3.9858).
atom_coordinate_y(atom_103_10,-3.4539).
atom_coordinate_z(atom_103_10,0.0000).
atom_symbol(atom_103_10,c).
mass_difference(atom_103_10,0).
charge(atom_103_10,0).
atom_atom_mapping_number(atom_103_10,0).
is_atom(atom_103_11).
atom_number(molecule103,atom_103_11,11).
atom_coordinate_x(atom_103_11,2.6595).
atom_coordinate_y(atom_103_11,-3.4539).
atom_coordinate_z(atom_103_11,0.0000).
atom_symbol(atom_103_11,n).
mass_difference(atom_103_11,0).
charge(atom_103_11,0).
atom_atom_mapping_number(atom_103_11,0).
is_atom(atom_103_12).
atom_number(molecule103,atom_103_12,12).
atom_coordinate_x(atom_103_12,1.9963).
atom_coordinate_y(atom_103_12,-2.3003).
atom_coordinate_z(atom_103_12,0.0000).
atom_symbol(atom_103_12,c).
mass_difference(atom_103_12,0).
charge(atom_103_12,0).
atom_atom_mapping_number(atom_103_12,0).
is_atom(atom_103_13).
atom_number(molecule103,atom_103_13,13).
atom_coordinate_x(atom_103_13,0.6631).
atom_coordinate_y(atom_103_13,-2.3003).
atom_coordinate_z(atom_103_13,0.0000).
atom_symbol(atom_103_13,o).
mass_difference(atom_103_13,0).
charge(atom_103_13,0).
atom_atom_mapping_number(atom_103_13,0).
is_atom(atom_103_14).
atom_number(molecule103,atom_103_14,14).
atom_coordinate_x(atom_103_14,0.0000).
atom_coordinate_y(atom_103_14,-1.1536).
atom_coordinate_z(atom_103_14,0.0000).
atom_symbol(atom_103_14,c).
mass_difference(atom_103_14,0).
charge(atom_103_14,0).
atom_atom_mapping_number(atom_103_14,0).
is_atom(atom_103_15).
atom_number(molecule103,atom_103_15,15).
atom_coordinate_x(atom_103_15,1.9963).
atom_coordinate_y(atom_103_15,-4.6075).
atom_coordinate_z(atom_103_15,0.0000).
atom_symbol(atom_103_15,c).
mass_difference(atom_103_15,0).
charge(atom_103_15,0).
atom_atom_mapping_number(atom_103_15,0).
is_atom(atom_103_16).
atom_number(molecule103,atom_103_16,16).
atom_coordinate_x(atom_103_16,2.6595).
atom_coordinate_y(atom_103_16,-5.7541).
atom_coordinate_z(atom_103_16,0.0000).
atom_symbol(atom_103_16,o).
mass_difference(atom_103_16,0).
charge(atom_103_16,0).
atom_atom_mapping_number(atom_103_16,0).
is_atom(atom_103_17).
atom_number(molecule103,atom_103_17,17).
atom_coordinate_x(atom_103_17,0.6631).
atom_coordinate_y(atom_103_17,-4.6075).
atom_coordinate_z(atom_103_17,0.0000).
atom_symbol(atom_103_17,c).
mass_difference(atom_103_17,0).
charge(atom_103_17,0).
atom_atom_mapping_number(atom_103_17,0).
is_atom(atom_103_18).
atom_number(molecule103,atom_103_18,18).
atom_coordinate_x(atom_103_18,0.0000).
atom_coordinate_y(atom_103_18,-3.4539).
atom_coordinate_z(atom_103_18,0.0000).
atom_symbol(atom_103_18,cl).
mass_difference(atom_103_18,0).
charge(atom_103_18,0).
atom_atom_mapping_number(atom_103_18,0).
dsstox_rid(molecule103,22410).
dsstox_cid(molecule103,2265).
dsstox_generic_sid(molecule103,22265).
% constfe39cd24f2c9b1277d425d715aeae1d8c34239347ab28a5463c54dba --> 103_NCTRER_v4b
dsstox_fileid(molecule103,constfe39cd24f2c9b1277d425d715aeae1d8c34239347ab28a5463c54dba).
structure_formula(molecule103,c14h20clno2).
structure_molecularweight(molecule103,269.7671).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule103,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule103,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule103,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule103,alachlor).
% const186e9ac1dc80aa79d3a76c67b5470dc33e9454da85858ceca4571507 --> 15972-60-8
testsubstance_casrn(molecule103,const186e9ac1dc80aa79d3a76c67b5470dc33e9454da85858ceca4571507).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule103,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const78af822453263be92d7c9403f1122063df70f044bbe3da33fce1499a --> 2-chloro-N-(2,6-diethylphenyl)-N-[(methyloxy)methyl]acetamide
structure_chemicalname_iupac(molecule103,const78af822453263be92d7c9403f1122063df70f044bbe3da33fce1499a).
% const10819728ef98c29e258bff7eda4bd1cf58e9fc92a4d82a39c43c52d1 --> C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl
structure_smiles(molecule103,const10819728ef98c29e258bff7eda4bd1cf58e9fc92a4d82a39c43c52d1).
% const10819728ef98c29e258bff7eda4bd1cf58e9fc92a4d82a39c43c52d1 --> C1(CC)=CC=CC(CC)=C1N(COC)C(=O)CCl
structure_parent_smiles(molecule103,const10819728ef98c29e258bff7eda4bd1cf58e9fc92a4d82a39c43c52d1).
% const27db3ac6eed416a8faa8a63b9396a63da2518479c57c301eb8d9bced --> InChI=1/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
structure_inchi(molecule103,const27db3ac6eed416a8faa8a63b9396a63da2518479c57c301eb8d9bced).
% constdfc6f3c131ad2f115230c84c76fd4a65df2041746681f807b0badb62 --> XCSGPAVHZFQHGE-UHFFFAOYAO
structure_inchikey(molecule103,constdfc6f3c131ad2f115230c84c76fd4a65df2041746681f807b0badb62).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule103,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule103,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule103,rat).
chemclass_erb(molecule103,misc).
er_rba(molecule103,0).
log_er_rba(molecule103,-10000).
f1_ring(molecule103,1).
f2_aromaticring(molecule103,1).
f3_phenolicring(molecule103,0).
f4_heteroatom(molecule103,0).
f5_phenol3nphenyl(molecule103,0).
f6_otherkeyfeatures(molecule103,0).
logp(molecule103,3.37).
number_of_atoms(molecule104,31).
number_of_bonds(molecule104,32).
number_of_atom_lists(molecule104,0).
has_binding_with(atom_104_1,atom_104_2).
first_bound_atom(bond2329,atom_104_1).
second_bound_atom(bond2329,atom_104_2).
single_bond(bond2329).
non_stereo_bond(bond2329).
either_ring_or_chain_topology(bond2329).
unmarked(bond2329).
has_binding_with(atom_104_1,atom_104_29).
first_bound_atom(bond2330,atom_104_1).
second_bound_atom(bond2330,atom_104_29).
single_bond(bond2330).
non_stereo_bond(bond2330).
either_ring_or_chain_topology(bond2330).
unmarked(bond2330).
has_binding_with(atom_104_1,atom_104_30).
first_bound_atom(bond2331,atom_104_1).
second_bound_atom(bond2331,atom_104_30).
single_bond(bond2331).
non_stereo_bond(bond2331).
either_ring_or_chain_topology(bond2331).
unmarked(bond2331).
has_binding_with(atom_104_1,atom_104_31).
first_bound_atom(bond2332,atom_104_1).
second_bound_atom(bond2332,atom_104_31).
single_bond(bond2332).
non_stereo_bond(bond2332).
either_ring_or_chain_topology(bond2332).
unmarked(bond2332).
has_binding_with(atom_104_2,atom_104_3).
first_bound_atom(bond2333,atom_104_2).
second_bound_atom(bond2333,atom_104_3).
double_bond(bond2333).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2333).
either_ring_or_chain_topology(bond2333).
unmarked(bond2333).
has_binding_with(atom_104_2,atom_104_11).
first_bound_atom(bond2334,atom_104_2).
second_bound_atom(bond2334,atom_104_11).
single_bond(bond2334).
non_stereo_bond(bond2334).
either_ring_or_chain_topology(bond2334).
unmarked(bond2334).
has_binding_with(atom_104_3,atom_104_4).
first_bound_atom(bond2335,atom_104_3).
second_bound_atom(bond2335,atom_104_4).
single_bond(bond2335).
non_stereo_bond(bond2335).
either_ring_or_chain_topology(bond2335).
unmarked(bond2335).
has_binding_with(atom_104_3,atom_104_28).
first_bound_atom(bond2336,atom_104_3).
second_bound_atom(bond2336,atom_104_28).
single_bond(bond2336).
non_stereo_bond(bond2336).
either_ring_or_chain_topology(bond2336).
unmarked(bond2336).
has_binding_with(atom_104_4,atom_104_5).
first_bound_atom(bond2337,atom_104_4).
second_bound_atom(bond2337,atom_104_5).
single_bond(bond2337).
non_stereo_bond(bond2337).
either_ring_or_chain_topology(bond2337).
unmarked(bond2337).
has_binding_with(atom_104_4,atom_104_9).
first_bound_atom(bond2338,atom_104_4).
second_bound_atom(bond2338,atom_104_9).
double_bond(bond2338).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2338).
either_ring_or_chain_topology(bond2338).
unmarked(bond2338).
has_binding_with(atom_104_5,atom_104_6).
first_bound_atom(bond2339,atom_104_5).
second_bound_atom(bond2339,atom_104_6).
single_bond(bond2339).
non_stereo_bond(bond2339).
either_ring_or_chain_topology(bond2339).
unmarked(bond2339).
has_binding_with(atom_104_5,atom_104_7).
first_bound_atom(bond2340,atom_104_5).
second_bound_atom(bond2340,atom_104_7).
single_bond(bond2340).
non_stereo_bond(bond2340).
either_ring_or_chain_topology(bond2340).
unmarked(bond2340).
has_binding_with(atom_104_5,atom_104_8).
first_bound_atom(bond2341,atom_104_5).
second_bound_atom(bond2341,atom_104_8).
single_bond(bond2341).
non_stereo_bond(bond2341).
either_ring_or_chain_topology(bond2341).
unmarked(bond2341).
has_binding_with(atom_104_9,atom_104_10).
first_bound_atom(bond2342,atom_104_9).
second_bound_atom(bond2342,atom_104_10).
single_bond(bond2342).
non_stereo_bond(bond2342).
either_ring_or_chain_topology(bond2342).
unmarked(bond2342).
has_binding_with(atom_104_10,atom_104_11).
first_bound_atom(bond2343,atom_104_10).
second_bound_atom(bond2343,atom_104_11).
double_bond(bond2343).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2343).
either_ring_or_chain_topology(bond2343).
unmarked(bond2343).
has_binding_with(atom_104_10,atom_104_12).
first_bound_atom(bond2344,atom_104_10).
second_bound_atom(bond2344,atom_104_12).
single_bond(bond2344).
non_stereo_bond(bond2344).
either_ring_or_chain_topology(bond2344).
unmarked(bond2344).
has_binding_with(atom_104_12,atom_104_13).
first_bound_atom(bond2345,atom_104_12).
second_bound_atom(bond2345,atom_104_13).
single_bond(bond2345).
non_stereo_bond(bond2345).
either_ring_or_chain_topology(bond2345).
unmarked(bond2345).
has_binding_with(atom_104_13,atom_104_14).
first_bound_atom(bond2346,atom_104_13).
second_bound_atom(bond2346,atom_104_14).
double_bond(bond2346).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2346).
either_ring_or_chain_topology(bond2346).
unmarked(bond2346).
has_binding_with(atom_104_13,atom_104_23).
first_bound_atom(bond2347,atom_104_13).
second_bound_atom(bond2347,atom_104_23).
single_bond(bond2347).
non_stereo_bond(bond2347).
either_ring_or_chain_topology(bond2347).
unmarked(bond2347).
has_binding_with(atom_104_14,atom_104_15).
first_bound_atom(bond2348,atom_104_14).
second_bound_atom(bond2348,atom_104_15).
single_bond(bond2348).
non_stereo_bond(bond2348).
either_ring_or_chain_topology(bond2348).
unmarked(bond2348).
has_binding_with(atom_104_15,atom_104_16).
first_bound_atom(bond2349,atom_104_15).
second_bound_atom(bond2349,atom_104_16).
single_bond(bond2349).
non_stereo_bond(bond2349).
either_ring_or_chain_topology(bond2349).
unmarked(bond2349).
has_binding_with(atom_104_15,atom_104_20).
first_bound_atom(bond2350,atom_104_15).
second_bound_atom(bond2350,atom_104_20).
double_bond(bond2350).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2350).
either_ring_or_chain_topology(bond2350).
unmarked(bond2350).
has_binding_with(atom_104_16,atom_104_17).
first_bound_atom(bond2351,atom_104_16).
second_bound_atom(bond2351,atom_104_17).
single_bond(bond2351).
non_stereo_bond(bond2351).
either_ring_or_chain_topology(bond2351).
unmarked(bond2351).
has_binding_with(atom_104_16,atom_104_18).
first_bound_atom(bond2352,atom_104_16).
second_bound_atom(bond2352,atom_104_18).
single_bond(bond2352).
non_stereo_bond(bond2352).
either_ring_or_chain_topology(bond2352).
unmarked(bond2352).
has_binding_with(atom_104_16,atom_104_19).
first_bound_atom(bond2353,atom_104_16).
second_bound_atom(bond2353,atom_104_19).
single_bond(bond2353).
non_stereo_bond(bond2353).
either_ring_or_chain_topology(bond2353).
unmarked(bond2353).
has_binding_with(atom_104_20,atom_104_21).
first_bound_atom(bond2354,atom_104_20).
second_bound_atom(bond2354,atom_104_21).
single_bond(bond2354).
non_stereo_bond(bond2354).
either_ring_or_chain_topology(bond2354).
unmarked(bond2354).
has_binding_with(atom_104_20,atom_104_22).
first_bound_atom(bond2355,atom_104_20).
second_bound_atom(bond2355,atom_104_22).
single_bond(bond2355).
non_stereo_bond(bond2355).
either_ring_or_chain_topology(bond2355).
unmarked(bond2355).
has_binding_with(atom_104_22,atom_104_23).
first_bound_atom(bond2356,atom_104_22).
second_bound_atom(bond2356,atom_104_23).
double_bond(bond2356).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2356).
either_ring_or_chain_topology(bond2356).
unmarked(bond2356).
has_binding_with(atom_104_22,atom_104_24).
first_bound_atom(bond2357,atom_104_22).
second_bound_atom(bond2357,atom_104_24).
single_bond(bond2357).
non_stereo_bond(bond2357).
either_ring_or_chain_topology(bond2357).
unmarked(bond2357).
has_binding_with(atom_104_24,atom_104_25).
first_bound_atom(bond2358,atom_104_24).
second_bound_atom(bond2358,atom_104_25).
single_bond(bond2358).
non_stereo_bond(bond2358).
either_ring_or_chain_topology(bond2358).
unmarked(bond2358).
has_binding_with(atom_104_24,atom_104_26).
first_bound_atom(bond2359,atom_104_24).
second_bound_atom(bond2359,atom_104_26).
single_bond(bond2359).
non_stereo_bond(bond2359).
either_ring_or_chain_topology(bond2359).
unmarked(bond2359).
has_binding_with(atom_104_24,atom_104_27).
first_bound_atom(bond2360,atom_104_24).
second_bound_atom(bond2360,atom_104_27).
single_bond(bond2360).
non_stereo_bond(bond2360).
either_ring_or_chain_topology(bond2360).
unmarked(bond2360).
is_atom(atom_104_1).
atom_number(molecule104,atom_104_1,1).
atom_coordinate_x(atom_104_1,1.1521).
atom_coordinate_y(atom_104_1,-5.3228).
atom_coordinate_z(atom_104_1,0.0000).
atom_symbol(atom_104_1,c).
mass_difference(atom_104_1,0).
charge(atom_104_1,0).
atom_atom_mapping_number(atom_104_1,0).
is_atom(atom_104_2).
atom_number(molecule104,atom_104_2,2).
atom_coordinate_x(atom_104_2,2.3042).
atom_coordinate_y(atom_104_2,-4.6546).
atom_coordinate_z(atom_104_2,0.0000).
atom_symbol(atom_104_2,c).
mass_difference(atom_104_2,0).
charge(atom_104_2,0).
atom_atom_mapping_number(atom_104_2,0).
is_atom(atom_104_3).
atom_number(molecule104,atom_104_3,3).
atom_coordinate_x(atom_104_3,2.3042).
atom_coordinate_y(atom_104_3,-3.3296).
atom_coordinate_z(atom_104_3,0.0000).
atom_symbol(atom_104_3,c).
mass_difference(atom_104_3,0).
charge(atom_104_3,0).
atom_atom_mapping_number(atom_104_3,0).
is_atom(atom_104_4).
atom_number(molecule104,atom_104_4,4).
atom_coordinate_x(atom_104_4,3.4564).
atom_coordinate_y(atom_104_4,-2.6614).
atom_coordinate_z(atom_104_4,0.0000).
atom_symbol(atom_104_4,c).
mass_difference(atom_104_4,0).
charge(atom_104_4,0).
atom_atom_mapping_number(atom_104_4,0).
is_atom(atom_104_5).
atom_number(molecule104,atom_104_5,5).
atom_coordinate_x(atom_104_5,3.4564).
atom_coordinate_y(atom_104_5,-1.3365).
atom_coordinate_z(atom_104_5,0.0000).
atom_symbol(atom_104_5,c).
mass_difference(atom_104_5,0).
charge(atom_104_5,0).
atom_atom_mapping_number(atom_104_5,0).
is_atom(atom_104_6).
atom_number(molecule104,atom_104_6,6).
atom_coordinate_x(atom_104_6,3.4564).
atom_coordinate_y(atom_104_6,0.0000).
atom_coordinate_z(atom_104_6,0.0000).
atom_symbol(atom_104_6,c).
mass_difference(atom_104_6,0).
charge(atom_104_6,0).
atom_atom_mapping_number(atom_104_6,0).
is_atom(atom_104_7).
atom_number(molecule104,atom_104_7,7).
atom_coordinate_x(atom_104_7,4.7813).
atom_coordinate_y(atom_104_7,-1.3365).
atom_coordinate_z(atom_104_7,0.0000).
atom_symbol(atom_104_7,c).
mass_difference(atom_104_7,0).
charge(atom_104_7,0).
atom_atom_mapping_number(atom_104_7,0).
is_atom(atom_104_8).
atom_number(molecule104,atom_104_8,8).
atom_coordinate_x(atom_104_8,2.1314).
atom_coordinate_y(atom_104_8,-1.3365).
atom_coordinate_z(atom_104_8,0.0000).
atom_symbol(atom_104_8,c).
mass_difference(atom_104_8,0).
charge(atom_104_8,0).
atom_atom_mapping_number(atom_104_8,0).
is_atom(atom_104_9).
atom_number(molecule104,atom_104_9,9).
atom_coordinate_x(atom_104_9,4.6085).
atom_coordinate_y(atom_104_9,-3.3296).
atom_coordinate_z(atom_104_9,0.0000).
atom_symbol(atom_104_9,c).
mass_difference(atom_104_9,0).
charge(atom_104_9,0).
atom_atom_mapping_number(atom_104_9,0).
is_atom(atom_104_10).
atom_number(molecule104,atom_104_10,10).
atom_coordinate_x(atom_104_10,4.6085).
atom_coordinate_y(atom_104_10,-4.6546).
atom_coordinate_z(atom_104_10,0.0000).
atom_symbol(atom_104_10,c).
mass_difference(atom_104_10,0).
charge(atom_104_10,0).
atom_atom_mapping_number(atom_104_10,0).
is_atom(atom_104_11).
atom_number(molecule104,atom_104_11,11).
atom_coordinate_x(atom_104_11,3.4564).
atom_coordinate_y(atom_104_11,-5.3228).
atom_coordinate_z(atom_104_11,0.0000).
atom_symbol(atom_104_11,c).
mass_difference(atom_104_11,0).
charge(atom_104_11,0).
atom_atom_mapping_number(atom_104_11,0).
is_atom(atom_104_12).
atom_number(molecule104,atom_104_12,12).
atom_coordinate_x(atom_104_12,5.7606).
atom_coordinate_y(atom_104_12,-5.3228).
atom_coordinate_z(atom_104_12,0.0000).
atom_symbol(atom_104_12,c).
mass_difference(atom_104_12,0).
charge(atom_104_12,0).
atom_atom_mapping_number(atom_104_12,0).
is_atom(atom_104_13).
atom_number(molecule104,atom_104_13,13).
atom_coordinate_x(atom_104_13,6.9127).
atom_coordinate_y(atom_104_13,-4.6546).
atom_coordinate_z(atom_104_13,0.0000).
atom_symbol(atom_104_13,c).
mass_difference(atom_104_13,0).
charge(atom_104_13,0).
atom_atom_mapping_number(atom_104_13,0).
is_atom(atom_104_14).
atom_number(molecule104,atom_104_14,14).
atom_coordinate_x(atom_104_14,6.9127).
atom_coordinate_y(atom_104_14,-3.3296).
atom_coordinate_z(atom_104_14,0.0000).
atom_symbol(atom_104_14,c).
mass_difference(atom_104_14,0).
charge(atom_104_14,0).
atom_atom_mapping_number(atom_104_14,0).
is_atom(atom_104_15).
atom_number(molecule104,atom_104_15,15).
atom_coordinate_x(atom_104_15,8.0648).
atom_coordinate_y(atom_104_15,-2.6614).
atom_coordinate_z(atom_104_15,0.0000).
atom_symbol(atom_104_15,c).
mass_difference(atom_104_15,0).
charge(atom_104_15,0).
atom_atom_mapping_number(atom_104_15,0).
is_atom(atom_104_16).
atom_number(molecule104,atom_104_16,16).
atom_coordinate_x(atom_104_16,8.0648).
atom_coordinate_y(atom_104_16,-1.3365).
atom_coordinate_z(atom_104_16,0.0000).
atom_symbol(atom_104_16,c).
mass_difference(atom_104_16,0).
charge(atom_104_16,0).
atom_atom_mapping_number(atom_104_16,0).
is_atom(atom_104_17).
atom_number(molecule104,atom_104_17,17).
atom_coordinate_x(atom_104_17,6.7399).
atom_coordinate_y(atom_104_17,-1.3365).
atom_coordinate_z(atom_104_17,0.0000).
atom_symbol(atom_104_17,c).
mass_difference(atom_104_17,0).
charge(atom_104_17,0).
atom_atom_mapping_number(atom_104_17,0).
is_atom(atom_104_18).
atom_number(molecule104,atom_104_18,18).
atom_coordinate_x(atom_104_18,8.0648).
atom_coordinate_y(atom_104_18,0.0000).
atom_coordinate_z(atom_104_18,0.0000).
atom_symbol(atom_104_18,c).
mass_difference(atom_104_18,0).
charge(atom_104_18,0).
atom_atom_mapping_number(atom_104_18,0).
is_atom(atom_104_19).
atom_number(molecule104,atom_104_19,19).
atom_coordinate_x(atom_104_19,9.3898).
atom_coordinate_y(atom_104_19,-1.3365).
atom_coordinate_z(atom_104_19,0.0000).
atom_symbol(atom_104_19,c).
mass_difference(atom_104_19,0).
charge(atom_104_19,0).
atom_atom_mapping_number(atom_104_19,0).
is_atom(atom_104_20).
atom_number(molecule104,atom_104_20,20).
atom_coordinate_x(atom_104_20,9.2170).
atom_coordinate_y(atom_104_20,-3.3296).
atom_coordinate_z(atom_104_20,0.0000).
atom_symbol(atom_104_20,c).
mass_difference(atom_104_20,0).
charge(atom_104_20,0).
atom_atom_mapping_number(atom_104_20,0).
is_atom(atom_104_21).
atom_number(molecule104,atom_104_21,21).
atom_coordinate_x(atom_104_21,10.3691).
atom_coordinate_y(atom_104_21,-2.6614).
atom_coordinate_z(atom_104_21,0.0000).
atom_symbol(atom_104_21,o).
mass_difference(atom_104_21,0).
charge(atom_104_21,0).
atom_atom_mapping_number(atom_104_21,0).
is_atom(atom_104_22).
atom_number(molecule104,atom_104_22,22).
atom_coordinate_x(atom_104_22,9.2170).
atom_coordinate_y(atom_104_22,-4.6546).
atom_coordinate_z(atom_104_22,0.0000).
atom_symbol(atom_104_22,c).
mass_difference(atom_104_22,0).
charge(atom_104_22,0).
atom_atom_mapping_number(atom_104_22,0).
is_atom(atom_104_23).
atom_number(molecule104,atom_104_23,23).
atom_coordinate_x(atom_104_23,8.0648).
atom_coordinate_y(atom_104_23,-5.3228).
atom_coordinate_z(atom_104_23,0.0000).
atom_symbol(atom_104_23,c).
mass_difference(atom_104_23,0).
charge(atom_104_23,0).
atom_atom_mapping_number(atom_104_23,0).
is_atom(atom_104_24).
atom_number(molecule104,atom_104_24,24).
atom_coordinate_x(atom_104_24,10.3691).
atom_coordinate_y(atom_104_24,-5.3228).
atom_coordinate_z(atom_104_24,0.0000).
atom_symbol(atom_104_24,c).
mass_difference(atom_104_24,0).
charge(atom_104_24,0).
atom_atom_mapping_number(atom_104_24,0).
is_atom(atom_104_25).
atom_number(molecule104,atom_104_25,25).
atom_coordinate_x(atom_104_25,11.0373).
atom_coordinate_y(atom_104_25,-4.1707).
atom_coordinate_z(atom_104_25,0.0000).
atom_symbol(atom_104_25,c).
mass_difference(atom_104_25,0).
charge(atom_104_25,0).
atom_atom_mapping_number(atom_104_25,0).
is_atom(atom_104_26).
atom_number(molecule104,atom_104_26,26).
atom_coordinate_x(atom_104_26,11.5212).
atom_coordinate_y(atom_104_26,-5.9910).
atom_coordinate_z(atom_104_26,0.0000).
atom_symbol(atom_104_26,c).
mass_difference(atom_104_26,0).
charge(atom_104_26,0).
atom_atom_mapping_number(atom_104_26,0).
is_atom(atom_104_27).
atom_number(molecule104,atom_104_27,27).
atom_coordinate_x(atom_104_27,9.7009).
atom_coordinate_y(atom_104_27,-6.4749).
atom_coordinate_z(atom_104_27,0.0000).
atom_symbol(atom_104_27,c).
mass_difference(atom_104_27,0).
charge(atom_104_27,0).
atom_atom_mapping_number(atom_104_27,0).
is_atom(atom_104_28).
atom_number(molecule104,atom_104_28,28).
atom_coordinate_x(atom_104_28,1.1521).
atom_coordinate_y(atom_104_28,-2.6614).
atom_coordinate_z(atom_104_28,0.0000).
atom_symbol(atom_104_28,o).
mass_difference(atom_104_28,0).
charge(atom_104_28,0).
atom_atom_mapping_number(atom_104_28,0).
is_atom(atom_104_29).
atom_number(molecule104,atom_104_29,29).
atom_coordinate_x(atom_104_29,1.8204).
atom_coordinate_y(atom_104_29,-6.4749).
atom_coordinate_z(atom_104_29,0.0000).
atom_symbol(atom_104_29,c).
mass_difference(atom_104_29,0).
charge(atom_104_29,0).
atom_atom_mapping_number(atom_104_29,0).
is_atom(atom_104_30).
atom_number(molecule104,atom_104_30,30).
atom_coordinate_x(atom_104_30,0.0000).
atom_coordinate_y(atom_104_30,-5.9910).
atom_coordinate_z(atom_104_30,0.0000).
atom_symbol(atom_104_30,c).
mass_difference(atom_104_30,0).
charge(atom_104_30,0).
atom_atom_mapping_number(atom_104_30,0).
is_atom(atom_104_31).
atom_number(molecule104,atom_104_31,31).
atom_coordinate_x(atom_104_31,0.4839).
atom_coordinate_y(atom_104_31,-4.1707).
atom_coordinate_z(atom_104_31,0.0000).
atom_symbol(atom_104_31,c).
mass_difference(atom_104_31,0).
charge(atom_104_31,0).
atom_atom_mapping_number(atom_104_31,0).
dsstox_rid(molecule104,22411).
dsstox_cid(molecule104,2411).
dsstox_generic_sid(molecule104,22411).
% const83efd6fc1f19c8ba63f7f8e65e1bb5668c9b71d31c16f4f439c0329d --> 104_NCTRER_v4b
dsstox_fileid(molecule104,const83efd6fc1f19c8ba63f7f8e65e1bb5668c9b71d31c16f4f439c0329d).
structure_formula(molecule104,c29h44o2).
structure_molecularweight(molecule104,424.6585).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule104,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule104,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule104,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const3ed8e343e2a33c8c02cac1d011bb2e2241d977b3938e45015bcd353e --> 4,4'-methylenebis(2,6-di-t-butylphenol)
testsubstance_chemicalname(molecule104,const3ed8e343e2a33c8c02cac1d011bb2e2241d977b3938e45015bcd353e).
% const02b97a6af05c02050102210f3b900480d614fe3f32e69cd06b9e21d6 --> 118-82-1
testsubstance_casrn(molecule104,const02b97a6af05c02050102210f3b900480d614fe3f32e69cd06b9e21d6).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule104,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constb076a09882443d4a3e6f09786fc202f69ee482352f6bd48f33c7f21c --> 4,4'-methanediylbis(2,6-di-tert-butylphenol)
structure_chemicalname_iupac(molecule104,constb076a09882443d4a3e6f09786fc202f69ee482352f6bd48f33c7f21c).
% const18af15c222e635e5666f88c597e99ca441ab3d7f76525a10d79ad0a2 --> C(C1=C(C(C(C)(C)C)=CC(=C1)CC2=CC(C(C)(C)C)=C(O)C(=C2)C(C)(C)C)O)(C)(C)C
structure_smiles(molecule104,const18af15c222e635e5666f88c597e99ca441ab3d7f76525a10d79ad0a2).
% const18af15c222e635e5666f88c597e99ca441ab3d7f76525a10d79ad0a2 --> C(C1=C(C(C(C)(C)C)=CC(=C1)CC2=CC(C(C)(C)C)=C(O)C(=C2)C(C)(C)C)O)(C)(C)C
structure_parent_smiles(molecule104,const18af15c222e635e5666f88c597e99ca441ab3d7f76525a10d79ad0a2).
% const857795490dd77eb4f2aa8d49e81dd098155a374730bdb1eb2620fbf0 --> InChI=1/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3
structure_inchi(molecule104,const857795490dd77eb4f2aa8d49e81dd098155a374730bdb1eb2620fbf0).
% constb29cffdbd8fca67f71d5ad841c6e641e55a71f55a548a75205a2c3fa --> MDWVSAYEQPLWMX-UHFFFAOYAU
structure_inchikey(molecule104,constb29cffdbd8fca67f71d5ad841c6e641e55a71f55a548a75205a2c3fa).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule104,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule104,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule104,rat).
% const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162 --> Diphenylmethanes Diphenolalkanes
chemclass_erb(molecule104,const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162).
er_rba(molecule104,0).
log_er_rba(molecule104,-10000).
mean_er_rba_chemclass(molecule104,0.0087).
f1_ring(molecule104,1).
f2_aromaticring(molecule104,1).
f3_phenolicring(molecule104,1).
f4_heteroatom(molecule104,0).
f5_phenol3nphenyl(molecule104,1).
f6_otherkeyfeatures(molecule104,0).
logp(molecule104,8.99).
number_of_atoms(molecule105,16).
number_of_bonds(molecule105,17).
number_of_atom_lists(molecule105,0).
has_binding_with(atom_105_1,atom_105_2).
first_bound_atom(bond2361,atom_105_1).
second_bound_atom(bond2361,atom_105_2).
double_bond(bond2361).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2361).
either_ring_or_chain_topology(bond2361).
unmarked(bond2361).
has_binding_with(atom_105_1,atom_105_10).
first_bound_atom(bond2362,atom_105_1).
second_bound_atom(bond2362,atom_105_10).
single_bond(bond2362).
non_stereo_bond(bond2362).
either_ring_or_chain_topology(bond2362).
unmarked(bond2362).
has_binding_with(atom_105_2,atom_105_3).
first_bound_atom(bond2363,atom_105_2).
second_bound_atom(bond2363,atom_105_3).
single_bond(bond2363).
non_stereo_bond(bond2363).
either_ring_or_chain_topology(bond2363).
unmarked(bond2363).
has_binding_with(atom_105_3,atom_105_4).
first_bound_atom(bond2364,atom_105_3).
second_bound_atom(bond2364,atom_105_4).
double_bond(bond2364).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2364).
either_ring_or_chain_topology(bond2364).
unmarked(bond2364).
has_binding_with(atom_105_3,atom_105_8).
first_bound_atom(bond2365,atom_105_3).
second_bound_atom(bond2365,atom_105_8).
single_bond(bond2365).
non_stereo_bond(bond2365).
either_ring_or_chain_topology(bond2365).
unmarked(bond2365).
has_binding_with(atom_105_4,atom_105_5).
first_bound_atom(bond2366,atom_105_4).
second_bound_atom(bond2366,atom_105_5).
single_bond(bond2366).
non_stereo_bond(bond2366).
either_ring_or_chain_topology(bond2366).
unmarked(bond2366).
has_binding_with(atom_105_5,atom_105_6).
first_bound_atom(bond2367,atom_105_5).
second_bound_atom(bond2367,atom_105_6).
double_bond(bond2367).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2367).
either_ring_or_chain_topology(bond2367).
unmarked(bond2367).
has_binding_with(atom_105_6,atom_105_7).
first_bound_atom(bond2368,atom_105_6).
second_bound_atom(bond2368,atom_105_7).
single_bond(bond2368).
non_stereo_bond(bond2368).
either_ring_or_chain_topology(bond2368).
unmarked(bond2368).
has_binding_with(atom_105_6,atom_105_9).
first_bound_atom(bond2369,atom_105_6).
second_bound_atom(bond2369,atom_105_9).
single_bond(bond2369).
non_stereo_bond(bond2369).
either_ring_or_chain_topology(bond2369).
unmarked(bond2369).
has_binding_with(atom_105_7,atom_105_8).
first_bound_atom(bond2370,atom_105_7).
second_bound_atom(bond2370,atom_105_8).
double_bond(bond2370).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2370).
either_ring_or_chain_topology(bond2370).
unmarked(bond2370).
has_binding_with(atom_105_10,atom_105_11).
first_bound_atom(bond2371,atom_105_10).
second_bound_atom(bond2371,atom_105_11).
double_bond(bond2371).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2371).
either_ring_or_chain_topology(bond2371).
unmarked(bond2371).
has_binding_with(atom_105_10,atom_105_15).
first_bound_atom(bond2372,atom_105_10).
second_bound_atom(bond2372,atom_105_15).
single_bond(bond2372).
non_stereo_bond(bond2372).
either_ring_or_chain_topology(bond2372).
unmarked(bond2372).
has_binding_with(atom_105_11,atom_105_12).
first_bound_atom(bond2373,atom_105_11).
second_bound_atom(bond2373,atom_105_12).
single_bond(bond2373).
non_stereo_bond(bond2373).
either_ring_or_chain_topology(bond2373).
unmarked(bond2373).
has_binding_with(atom_105_12,atom_105_13).
first_bound_atom(bond2374,atom_105_12).
second_bound_atom(bond2374,atom_105_13).
double_bond(bond2374).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2374).
either_ring_or_chain_topology(bond2374).
unmarked(bond2374).
has_binding_with(atom_105_13,atom_105_14).
first_bound_atom(bond2375,atom_105_13).
second_bound_atom(bond2375,atom_105_14).
single_bond(bond2375).
non_stereo_bond(bond2375).
either_ring_or_chain_topology(bond2375).
unmarked(bond2375).
has_binding_with(atom_105_13,atom_105_16).
first_bound_atom(bond2376,atom_105_13).
second_bound_atom(bond2376,atom_105_16).
single_bond(bond2376).
non_stereo_bond(bond2376).
either_ring_or_chain_topology(bond2376).
unmarked(bond2376).
has_binding_with(atom_105_14,atom_105_15).
first_bound_atom(bond2377,atom_105_14).
second_bound_atom(bond2377,atom_105_15).
double_bond(bond2377).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2377).
either_ring_or_chain_topology(bond2377).
unmarked(bond2377).
is_atom(atom_105_1).
atom_number(molecule105,atom_105_1,1).
atom_coordinate_x(atom_105_1,5.3206).
atom_coordinate_y(atom_105_1,-1.1635).
atom_coordinate_z(atom_105_1,0.0000).
atom_symbol(atom_105_1,c).
mass_difference(atom_105_1,0).
charge(atom_105_1,0).
atom_atom_mapping_number(atom_105_1,0).
is_atom(atom_105_2).
atom_number(molecule105,atom_105_2,2).
atom_coordinate_x(atom_105_2,5.9758).
atom_coordinate_y(atom_105_2,-2.3158).
atom_coordinate_z(atom_105_2,0.0000).
atom_symbol(atom_105_2,c).
mass_difference(atom_105_2,0).
charge(atom_105_2,0).
atom_atom_mapping_number(atom_105_2,0).
is_atom(atom_105_3).
atom_number(molecule105,atom_105_3,3).
atom_coordinate_x(atom_105_3,7.3088).
atom_coordinate_y(atom_105_3,-2.3158).
atom_coordinate_z(atom_105_3,0.0000).
atom_symbol(atom_105_3,c).
mass_difference(atom_105_3,0).
charge(atom_105_3,0).
atom_atom_mapping_number(atom_105_3,0).
is_atom(atom_105_4).
atom_number(molecule105,atom_105_4,4).
atom_coordinate_x(atom_105_4,7.9752).
atom_coordinate_y(atom_105_4,-1.1635).
atom_coordinate_z(atom_105_4,0.0000).
atom_symbol(atom_105_4,c).
mass_difference(atom_105_4,0).
charge(atom_105_4,0).
atom_atom_mapping_number(atom_105_4,0).
is_atom(atom_105_5).
atom_number(molecule105,atom_105_5,5).
atom_coordinate_x(atom_105_5,9.3082).
atom_coordinate_y(atom_105_5,-1.1635).
atom_coordinate_z(atom_105_5,0.0000).
atom_symbol(atom_105_5,c).
mass_difference(atom_105_5,0).
charge(atom_105_5,0).
atom_atom_mapping_number(atom_105_5,0).
is_atom(atom_105_6).
atom_number(molecule105,atom_105_6,6).
atom_coordinate_x(atom_105_6,9.9634).
atom_coordinate_y(atom_105_6,-2.3158).
atom_coordinate_z(atom_105_6,0.0000).
atom_symbol(atom_105_6,c).
mass_difference(atom_105_6,0).
charge(atom_105_6,0).
atom_atom_mapping_number(atom_105_6,0).
is_atom(atom_105_7).
atom_number(molecule105,atom_105_7,7).
atom_coordinate_x(atom_105_7,9.3082).
atom_coordinate_y(atom_105_7,-3.4680).
atom_coordinate_z(atom_105_7,0.0000).
atom_symbol(atom_105_7,c).
mass_difference(atom_105_7,0).
charge(atom_105_7,0).
atom_atom_mapping_number(atom_105_7,0).
is_atom(atom_105_8).
atom_number(molecule105,atom_105_8,8).
atom_coordinate_x(atom_105_8,7.9752).
atom_coordinate_y(atom_105_8,-3.4680).
atom_coordinate_z(atom_105_8,0.0000).
atom_symbol(atom_105_8,c).
mass_difference(atom_105_8,0).
charge(atom_105_8,0).
atom_atom_mapping_number(atom_105_8,0).
is_atom(atom_105_9).
atom_number(molecule105,atom_105_9,9).
atom_coordinate_x(atom_105_9,11.2964).
atom_coordinate_y(atom_105_9,-2.3158).
atom_coordinate_z(atom_105_9,0.0000).
atom_symbol(atom_105_9,n).
mass_difference(atom_105_9,0).
charge(atom_105_9,0).
atom_atom_mapping_number(atom_105_9,0).
is_atom(atom_105_10).
atom_number(molecule105,atom_105_10,10).
atom_coordinate_x(atom_105_10,3.9876).
atom_coordinate_y(atom_105_10,-1.1635).
atom_coordinate_z(atom_105_10,0.0000).
atom_symbol(atom_105_10,c).
mass_difference(atom_105_10,0).
charge(atom_105_10,0).
atom_atom_mapping_number(atom_105_10,0).
is_atom(atom_105_11).
atom_number(molecule105,atom_105_11,11).
atom_coordinate_x(atom_105_11,3.3211).
atom_coordinate_y(atom_105_11,-2.3045).
atom_coordinate_z(atom_105_11,0.0000).
atom_symbol(atom_105_11,c).
mass_difference(atom_105_11,0).
charge(atom_105_11,0).
atom_atom_mapping_number(atom_105_11,0).
is_atom(atom_105_12).
atom_number(molecule105,atom_105_12,12).
atom_coordinate_x(atom_105_12,1.9882).
atom_coordinate_y(atom_105_12,-2.3045).
atom_coordinate_z(atom_105_12,0.0000).
atom_symbol(atom_105_12,c).
mass_difference(atom_105_12,0).
charge(atom_105_12,0).
atom_atom_mapping_number(atom_105_12,0).
is_atom(atom_105_13).
atom_number(molecule105,atom_105_13,13).
atom_coordinate_x(atom_105_13,1.3330).
atom_coordinate_y(atom_105_13,-1.1522).
atom_coordinate_z(atom_105_13,0.0000).
atom_symbol(atom_105_13,c).
mass_difference(atom_105_13,0).
charge(atom_105_13,0).
atom_atom_mapping_number(atom_105_13,0).
is_atom(atom_105_14).
atom_number(molecule105,atom_105_14,14).
atom_coordinate_x(atom_105_14,1.9995).
atom_coordinate_y(atom_105_14,0.0000).
atom_coordinate_z(atom_105_14,0.0000).
atom_symbol(atom_105_14,c).
mass_difference(atom_105_14,0).
charge(atom_105_14,0).
atom_atom_mapping_number(atom_105_14,0).
is_atom(atom_105_15).
atom_number(molecule105,atom_105_15,15).
atom_coordinate_x(atom_105_15,3.3211).
atom_coordinate_y(atom_105_15,0.0000).
atom_coordinate_z(atom_105_15,0.0000).
atom_symbol(atom_105_15,c).
mass_difference(atom_105_15,0).
charge(atom_105_15,0).
atom_atom_mapping_number(atom_105_15,0).
is_atom(atom_105_16).
atom_number(molecule105,atom_105_16,16).
atom_coordinate_x(atom_105_16,0.0000).
atom_coordinate_y(atom_105_16,-1.1409).
atom_coordinate_z(atom_105_16,0.0000).
atom_symbol(atom_105_16,n).
mass_difference(atom_105_16,0).
charge(atom_105_16,0).
atom_atom_mapping_number(atom_105_16,0).
dsstox_rid(molecule105,22412).
dsstox_cid(molecule105,2412).
dsstox_generic_sid(molecule105,22412).
% const16deeb5e27393ced84272bdd8c57c2c0a217a6639f8e2c7593854614 --> 105_NCTRER_v4b
dsstox_fileid(molecule105,const16deeb5e27393ced84272bdd8c57c2c0a217a6639f8e2c7593854614).
structure_formula(molecule105,c14h14n2).
structure_molecularweight(molecule105,210.278).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule105,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule105,parent).
% const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0 --> representative isomer in mixture
structure_shown(molecule105,const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0).
% const95929a12552d65dbe0cc0bd45610d67fed4da55b876e607a660f020b --> 4,4'-diaminostilbene
testsubstance_chemicalname(molecule105,const95929a12552d65dbe0cc0bd45610d67fed4da55b876e607a660f020b).
% constc70b0b28ee85299595336d407f0d43ddbd88bc5571ea82d4a1903aa6 --> 54760-75-7
testsubstance_casrn(molecule105,constc70b0b28ee85299595336d407f0d43ddbd88bc5571ea82d4a1903aa6).
% const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5 --> mixture or formulation
testsubstance_description(molecule105,const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5).
% const9df7269660daedb3817fa74ee67ce4d3a2845821c12cf3a4d63fd288 --> mixture of Z,E isomers structure shown E, stereochem
chemicalnote(molecule105,const9df7269660daedb3817fa74ee67ce4d3a2845821c12cf3a4d63fd288).
% const956f7d9c5492bf326797eaae7eb188ce30c204c3bd9008ff638ce6c1 --> 4,4'-(E)-ethene-1,2-diyldianiline
structure_chemicalname_iupac(molecule105,const956f7d9c5492bf326797eaae7eb188ce30c204c3bd9008ff638ce6c1).
% const25eb60041a47dd1bb0688870eb7947e8f144a61f95afaa3d05c5463b --> C(=C/C1=CC=C(C=C1)N)/C2=CC=C(C=C2)N
structure_smiles(molecule105,const25eb60041a47dd1bb0688870eb7947e8f144a61f95afaa3d05c5463b).
% const25eb60041a47dd1bb0688870eb7947e8f144a61f95afaa3d05c5463b --> C(=C/C1=CC=C(C=C1)N)/C2=CC=C(C=C2)N
structure_parent_smiles(molecule105,const25eb60041a47dd1bb0688870eb7947e8f144a61f95afaa3d05c5463b).
% const316013da4782d50f244c0085c1f734323b17be3c713324ef0be60c16 --> InChI=1/C14H14N2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10H,15-16H2/b2-1+
structure_inchi(molecule105,const316013da4782d50f244c0085c1f734323b17be3c713324ef0be60c16).
% const5de14d3bf37031fdea3f01b8515930f331a41c1e4cb69985b96f94a7 --> KOGDFDWINXIWHI-OWOJBTEDBK
structure_inchikey(molecule105,const5de14d3bf37031fdea3f01b8515930f331a41c1e4cb69985b96f94a7).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule105,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule105,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule105,rat).
chemclass_erb(molecule105,misc).
er_rba(molecule105,0).
log_er_rba(molecule105,-10000).
f1_ring(molecule105,1).
f2_aromaticring(molecule105,1).
f3_phenolicring(molecule105,0).
f4_heteroatom(molecule105,0).
f5_phenol3nphenyl(molecule105,0).
f6_otherkeyfeatures(molecule105,0).
logp(molecule105,2.69).
number_of_atoms(molecule106,12).
number_of_bonds(molecule106,12).
number_of_atom_lists(molecule106,0).
has_binding_with(atom_106_1,atom_106_2).
first_bound_atom(bond2378,atom_106_1).
second_bound_atom(bond2378,atom_106_2).
single_bond(bond2378).
non_stereo_bond(bond2378).
either_ring_or_chain_topology(bond2378).
unmarked(bond2378).
has_binding_with(atom_106_1,atom_106_3).
first_bound_atom(bond2379,atom_106_1).
second_bound_atom(bond2379,atom_106_3).
double_bond(bond2379).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2379).
either_ring_or_chain_topology(bond2379).
unmarked(bond2379).
has_binding_with(atom_106_1,atom_106_9).
first_bound_atom(bond2380,atom_106_1).
second_bound_atom(bond2380,atom_106_9).
single_bond(bond2380).
non_stereo_bond(bond2380).
either_ring_or_chain_topology(bond2380).
unmarked(bond2380).
has_binding_with(atom_106_2,atom_106_5).
first_bound_atom(bond2381,atom_106_2).
second_bound_atom(bond2381,atom_106_5).
double_bond(bond2381).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2381).
either_ring_or_chain_topology(bond2381).
unmarked(bond2381).
has_binding_with(atom_106_2,atom_106_10).
first_bound_atom(bond2382,atom_106_2).
second_bound_atom(bond2382,atom_106_10).
single_bond(bond2382).
non_stereo_bond(bond2382).
either_ring_or_chain_topology(bond2382).
unmarked(bond2382).
has_binding_with(atom_106_3,atom_106_7).
first_bound_atom(bond2383,atom_106_3).
second_bound_atom(bond2383,atom_106_7).
single_bond(bond2383).
non_stereo_bond(bond2383).
either_ring_or_chain_topology(bond2383).
unmarked(bond2383).
has_binding_with(atom_106_4,atom_106_7).
first_bound_atom(bond2384,atom_106_4).
second_bound_atom(bond2384,atom_106_7).
single_bond(bond2384).
non_stereo_bond(bond2384).
either_ring_or_chain_topology(bond2384).
unmarked(bond2384).
has_binding_with(atom_106_4,atom_106_6).
first_bound_atom(bond2385,atom_106_4).
second_bound_atom(bond2385,atom_106_6).
double_bond(bond2385).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2385).
either_ring_or_chain_topology(bond2385).
unmarked(bond2385).
has_binding_with(atom_106_5,atom_106_8).
first_bound_atom(bond2386,atom_106_5).
second_bound_atom(bond2386,atom_106_8).
single_bond(bond2386).
non_stereo_bond(bond2386).
either_ring_or_chain_topology(bond2386).
unmarked(bond2386).
has_binding_with(atom_106_6,atom_106_11).
first_bound_atom(bond2387,atom_106_6).
second_bound_atom(bond2387,atom_106_11).
single_bond(bond2387).
non_stereo_bond(bond2387).
either_ring_or_chain_topology(bond2387).
unmarked(bond2387).
has_binding_with(atom_106_7,atom_106_8).
first_bound_atom(bond2388,atom_106_7).
second_bound_atom(bond2388,atom_106_8).
double_bond(bond2388).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2388).
either_ring_or_chain_topology(bond2388).
unmarked(bond2388).
has_binding_with(atom_106_9,atom_106_12).
first_bound_atom(bond2389,atom_106_9).
second_bound_atom(bond2389,atom_106_12).
single_bond(bond2389).
non_stereo_bond(bond2389).
either_ring_or_chain_topology(bond2389).
unmarked(bond2389).
is_atom(atom_106_1).
atom_number(molecule106,atom_106_1,1).
atom_coordinate_x(atom_106_1,5.7456).
atom_coordinate_y(atom_106_1,-1.9957).
atom_coordinate_z(atom_106_1,0.0000).
atom_symbol(atom_106_1,c).
mass_difference(atom_106_1,0).
charge(atom_106_1,0).
atom_atom_mapping_number(atom_106_1,0).
is_atom(atom_106_2).
atom_number(molecule106,atom_106_2,2).
atom_coordinate_x(atom_106_2,5.7456).
atom_coordinate_y(atom_106_2,-0.6679).
atom_coordinate_z(atom_106_2,0.0000).
atom_symbol(atom_106_2,c).
mass_difference(atom_106_2,0).
charge(atom_106_2,0).
atom_atom_mapping_number(atom_106_2,0).
is_atom(atom_106_3).
atom_number(molecule106,atom_106_3,3).
atom_coordinate_x(atom_106_3,4.5868).
atom_coordinate_y(atom_106_3,-2.6797).
atom_coordinate_z(atom_106_3,0.0000).
atom_symbol(atom_106_3,c).
mass_difference(atom_106_3,0).
charge(atom_106_3,0).
atom_atom_mapping_number(atom_106_3,0).
is_atom(atom_106_4).
atom_number(molecule106,atom_106_4,4).
atom_coordinate_x(atom_106_4,2.2773).
atom_coordinate_y(atom_106_4,-2.6797).
atom_coordinate_z(atom_106_4,0.0000).
atom_symbol(atom_106_4,c).
mass_difference(atom_106_4,0).
charge(atom_106_4,0).
atom_atom_mapping_number(atom_106_4,0).
is_atom(atom_106_5).
atom_number(molecule106,atom_106_5,5).
atom_coordinate_x(atom_106_5,4.5868).
atom_coordinate_y(atom_106_5,-0.0080).
atom_coordinate_z(atom_106_5,0.0000).
atom_symbol(atom_106_5,c).
mass_difference(atom_106_5,0).
charge(atom_106_5,0).
atom_atom_mapping_number(atom_106_5,0).
is_atom(atom_106_6).
atom_number(molecule106,atom_106_6,6).
atom_coordinate_x(atom_106_6,1.1266).
atom_coordinate_y(atom_106_6,-2.0037).
atom_coordinate_z(atom_106_6,0.0000).
atom_symbol(atom_106_6,c).
mass_difference(atom_106_6,0).
charge(atom_106_6,0).
atom_atom_mapping_number(atom_106_6,0).
is_atom(atom_106_7).
atom_number(molecule106,atom_106_7,7).
atom_coordinate_x(atom_106_7,3.4281).
atom_coordinate_y(atom_106_7,-2.0037).
atom_coordinate_z(atom_106_7,0.0000).
atom_symbol(atom_106_7,c).
mass_difference(atom_106_7,0).
charge(atom_106_7,0).
atom_atom_mapping_number(atom_106_7,0).
is_atom(atom_106_8).
atom_number(molecule106,atom_106_8,8).
atom_coordinate_x(atom_106_8,3.4281).
atom_coordinate_y(atom_106_8,-0.6760).
atom_coordinate_z(atom_106_8,0.0000).
atom_symbol(atom_106_8,c).
mass_difference(atom_106_8,0).
charge(atom_106_8,0).
atom_atom_mapping_number(atom_106_8,0).
is_atom(atom_106_9).
atom_number(molecule106,atom_106_9,9).
atom_coordinate_x(atom_106_9,6.9044).
atom_coordinate_y(atom_106_9,-2.6716).
atom_coordinate_z(atom_106_9,0.0000).
atom_symbol(atom_106_9,o).
mass_difference(atom_106_9,0).
charge(atom_106_9,0).
atom_atom_mapping_number(atom_106_9,0).
is_atom(atom_106_10).
atom_number(molecule106,atom_106_10,10).
atom_coordinate_x(atom_106_10,6.8964).
atom_coordinate_y(atom_106_10,0.0000).
atom_coordinate_z(atom_106_10,0.0000).
atom_symbol(atom_106_10,o).
mass_difference(atom_106_10,0).
charge(atom_106_10,0).
atom_atom_mapping_number(atom_106_10,0).
is_atom(atom_106_11).
atom_number(molecule106,atom_106_11,11).
atom_coordinate_x(atom_106_11,0.0000).
atom_coordinate_y(atom_106_11,-2.6394).
atom_coordinate_z(atom_106_11,0.0000).
atom_symbol(atom_106_11,c).
mass_difference(atom_106_11,0).
charge(atom_106_11,0).
atom_atom_mapping_number(atom_106_11,0).
is_atom(atom_106_12).
atom_number(molecule106,atom_106_12,12).
atom_coordinate_x(atom_106_12,8.0471).
atom_coordinate_y(atom_106_12,-2.0279).
atom_coordinate_z(atom_106_12,0.0000).
atom_symbol(atom_106_12,c).
mass_difference(atom_106_12,0).
charge(atom_106_12,0).
atom_atom_mapping_number(atom_106_12,0).
dsstox_rid(molecule106,22413).
dsstox_cid(molecule106,2413).
dsstox_generic_sid(molecule106,22413).
% const01717c6a2fd976de4cd34c9fe17f599f6e6e372662292e7ba90d9ad6 --> 106_NCTRER_v4b
dsstox_fileid(molecule106,const01717c6a2fd976de4cd34c9fe17f599f6e6e372662292e7ba90d9ad6).
structure_formula(molecule106,c10h12o2).
structure_molecularweight(molecule106,164.2011).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule106,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule106,parent).
% const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0 --> representative isomer in mixture
structure_shown(molecule106,const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0).
testsubstance_chemicalname(molecule106,isoeugenol).
% constf0b1b82bf6f9d1d110b07a56cdc1e5d952585313bf4691c92602a044 --> 97-54-1
testsubstance_casrn(molecule106,constf0b1b82bf6f9d1d110b07a56cdc1e5d952585313bf4691c92602a044).
% const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5 --> mixture or formulation
testsubstance_description(molecule106,const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5).
% const9df7269660daedb3817fa74ee67ce4d3a2845821c12cf3a4d63fd288 --> mixture of Z,E isomers structure shown E, stereochem
chemicalnote(molecule106,const9df7269660daedb3817fa74ee67ce4d3a2845821c12cf3a4d63fd288).
% const065b7ba16eeb777761f91c9d4965340213221192a7aa321a8f1a8d39 --> 2-methoxy-4-[(1E)-prop-1-en-1-yl]phenol
structure_chemicalname_iupac(molecule106,const065b7ba16eeb777761f91c9d4965340213221192a7aa321a8f1a8d39).
% const78f1642f008c9f1d6ba0d481941c0d3a46b29159ee18e724738690ca --> OC1=CC=C(/C=C/C)C=C1OC
structure_smiles(molecule106,const78f1642f008c9f1d6ba0d481941c0d3a46b29159ee18e724738690ca).
% const78f1642f008c9f1d6ba0d481941c0d3a46b29159ee18e724738690ca --> OC1=CC=C(/C=C/C)C=C1OC
structure_parent_smiles(molecule106,const78f1642f008c9f1d6ba0d481941c0d3a46b29159ee18e724738690ca).
% const52179efe2c47bac9aca5af2ff055948fc004ab857a2ba18cd92827e6 --> InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+
structure_inchi(molecule106,const52179efe2c47bac9aca5af2ff055948fc004ab857a2ba18cd92827e6).
% constc93ecdd2fc39dc04dcb54855c5eb8358da54615462863e7d15b4d709 --> BJIOGJUNALELMI-ONEGZZNKBO
structure_inchikey(molecule106,constc93ecdd2fc39dc04dcb54855c5eb8358da54615462863e7d15b4d709).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule106,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule106,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule106,rat).
% constdb456a0932489d929b9db177eee6e341a1f10c67c3022c5e1d5d42ee --> Phenols Alkyloxy
chemclass_erb(molecule106,constdb456a0932489d929b9db177eee6e341a1f10c67c3022c5e1d5d42ee).
er_rba(molecule106,0).
log_er_rba(molecule106,-10000).
mean_er_rba_chemclass(molecule106,0.00088).
f1_ring(molecule106,1).
f2_aromaticring(molecule106,1).
f3_phenolicring(molecule106,1).
f4_heteroatom(molecule106,0).
f5_phenol3nphenyl(molecule106,0).
f6_otherkeyfeatures(molecule106,0).
logp(molecule106,2.65).
number_of_atoms(molecule107,12).
number_of_bonds(molecule107,11).
number_of_atom_lists(molecule107,0).
has_binding_with(atom_107_1,atom_107_2).
first_bound_atom(bond2390,atom_107_1).
second_bound_atom(bond2390,atom_107_2).
single_bond(bond2390).
non_stereo_bond(bond2390).
either_ring_or_chain_topology(bond2390).
unmarked(bond2390).
has_binding_with(atom_107_2,atom_107_3).
first_bound_atom(bond2391,atom_107_2).
second_bound_atom(bond2391,atom_107_3).
single_bond(bond2391).
non_stereo_bond(bond2391).
either_ring_or_chain_topology(bond2391).
unmarked(bond2391).
has_binding_with(atom_107_2,atom_107_12).
first_bound_atom(bond2392,atom_107_2).
second_bound_atom(bond2392,atom_107_12).
double_bond(bond2392).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2392).
either_ring_or_chain_topology(bond2392).
unmarked(bond2392).
has_binding_with(atom_107_3,atom_107_4).
first_bound_atom(bond2393,atom_107_3).
second_bound_atom(bond2393,atom_107_4).
single_bond(bond2393).
non_stereo_bond(bond2393).
either_ring_or_chain_topology(bond2393).
unmarked(bond2393).
has_binding_with(atom_107_4,atom_107_5).
first_bound_atom(bond2394,atom_107_4).
second_bound_atom(bond2394,atom_107_5).
single_bond(bond2394).
non_stereo_bond(bond2394).
either_ring_or_chain_topology(bond2394).
unmarked(bond2394).
has_binding_with(atom_107_5,atom_107_6).
first_bound_atom(bond2395,atom_107_5).
second_bound_atom(bond2395,atom_107_6).
single_bond(bond2395).
non_stereo_bond(bond2395).
either_ring_or_chain_topology(bond2395).
unmarked(bond2395).
has_binding_with(atom_107_6,atom_107_7).
first_bound_atom(bond2396,atom_107_6).
second_bound_atom(bond2396,atom_107_7).
single_bond(bond2396).
non_stereo_bond(bond2396).
either_ring_or_chain_topology(bond2396).
unmarked(bond2396).
has_binding_with(atom_107_7,atom_107_8).
first_bound_atom(bond2397,atom_107_7).
second_bound_atom(bond2397,atom_107_8).
single_bond(bond2397).
non_stereo_bond(bond2397).
either_ring_or_chain_topology(bond2397).
unmarked(bond2397).
has_binding_with(atom_107_8,atom_107_9).
first_bound_atom(bond2398,atom_107_8).
second_bound_atom(bond2398,atom_107_9).
single_bond(bond2398).
non_stereo_bond(bond2398).
either_ring_or_chain_topology(bond2398).
unmarked(bond2398).
has_binding_with(atom_107_9,atom_107_10).
first_bound_atom(bond2399,atom_107_9).
second_bound_atom(bond2399,atom_107_10).
single_bond(bond2399).
non_stereo_bond(bond2399).
either_ring_or_chain_topology(bond2399).
unmarked(bond2399).
has_binding_with(atom_107_9,atom_107_11).
first_bound_atom(bond2400,atom_107_9).
second_bound_atom(bond2400,atom_107_11).
double_bond(bond2400).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2400).
either_ring_or_chain_topology(bond2400).
unmarked(bond2400).
is_atom(atom_107_1).
atom_number(molecule107,atom_107_1,1).
atom_coordinate_x(atom_107_1,9.2170).
atom_coordinate_y(atom_107_1,0.0000).
atom_coordinate_z(atom_107_1,0.0000).
atom_symbol(atom_107_1,o).
mass_difference(atom_107_1,0).
charge(atom_107_1,0).
atom_atom_mapping_number(atom_107_1,0).
is_atom(atom_107_2).
atom_number(molecule107,atom_107_2,2).
atom_coordinate_x(atom_107_2,8.0649).
atom_coordinate_y(atom_107_2,-0.6728).
atom_coordinate_z(atom_107_2,0.0000).
atom_symbol(atom_107_2,c).
mass_difference(atom_107_2,0).
charge(atom_107_2,0).
atom_atom_mapping_number(atom_107_2,0).
is_atom(atom_107_3).
atom_number(molecule107,atom_107_3,3).
atom_coordinate_x(atom_107_3,8.0649).
atom_coordinate_y(atom_107_3,-2.0001).
atom_coordinate_z(atom_107_3,0.0000).
atom_symbol(atom_107_3,c).
mass_difference(atom_107_3,0).
charge(atom_107_3,0).
atom_atom_mapping_number(atom_107_3,0).
is_atom(atom_107_4).
atom_number(molecule107,atom_107_4,4).
atom_coordinate_x(atom_107_4,6.9128).
atom_coordinate_y(atom_107_4,-2.6637).
atom_coordinate_z(atom_107_4,0.0000).
atom_symbol(atom_107_4,c).
mass_difference(atom_107_4,0).
charge(atom_107_4,0).
atom_atom_mapping_number(atom_107_4,0).
is_atom(atom_107_5).
atom_number(molecule107,atom_107_5,5).
atom_coordinate_x(atom_107_5,5.7606).
atom_coordinate_y(atom_107_5,-2.0001).
atom_coordinate_z(atom_107_5,0.0000).
atom_symbol(atom_107_5,c).
mass_difference(atom_107_5,0).
charge(atom_107_5,0).
atom_atom_mapping_number(atom_107_5,0).
is_atom(atom_107_6).
atom_number(molecule107,atom_107_6,6).
atom_coordinate_x(atom_107_6,4.6085).
atom_coordinate_y(atom_107_6,-2.6637).
atom_coordinate_z(atom_107_6,0.0000).
atom_symbol(atom_107_6,c).
mass_difference(atom_107_6,0).
charge(atom_107_6,0).
atom_atom_mapping_number(atom_107_6,0).
is_atom(atom_107_7).
atom_number(molecule107,atom_107_7,7).
atom_coordinate_x(atom_107_7,3.4564).
atom_coordinate_y(atom_107_7,-2.0001).
atom_coordinate_z(atom_107_7,0.0000).
atom_symbol(atom_107_7,c).
mass_difference(atom_107_7,0).
charge(atom_107_7,0).
atom_atom_mapping_number(atom_107_7,0).
is_atom(atom_107_8).
atom_number(molecule107,atom_107_8,8).
atom_coordinate_x(atom_107_8,2.3043).
atom_coordinate_y(atom_107_8,-2.6637).
atom_coordinate_z(atom_107_8,0.0000).
atom_symbol(atom_107_8,c).
mass_difference(atom_107_8,0).
charge(atom_107_8,0).
atom_atom_mapping_number(atom_107_8,0).
is_atom(atom_107_9).
atom_number(molecule107,atom_107_9,9).
atom_coordinate_x(atom_107_9,1.1521).
atom_coordinate_y(atom_107_9,-2.0001).
atom_coordinate_z(atom_107_9,0.0000).
atom_symbol(atom_107_9,c).
mass_difference(atom_107_9,0).
charge(atom_107_9,0).
atom_atom_mapping_number(atom_107_9,0).
is_atom(atom_107_10).
atom_number(molecule107,atom_107_10,10).
atom_coordinate_x(atom_107_10,0.0000).
atom_coordinate_y(atom_107_10,-2.6637).
atom_coordinate_z(atom_107_10,0.0000).
atom_symbol(atom_107_10,o).
mass_difference(atom_107_10,0).
charge(atom_107_10,0).
atom_atom_mapping_number(atom_107_10,0).
is_atom(atom_107_11).
atom_number(molecule107,atom_107_11,11).
atom_coordinate_x(atom_107_11,1.1521).
atom_coordinate_y(atom_107_11,-0.6728).
atom_coordinate_z(atom_107_11,0.0000).
atom_symbol(atom_107_11,o).
mass_difference(atom_107_11,0).
charge(atom_107_11,0).
atom_atom_mapping_number(atom_107_11,0).
is_atom(atom_107_12).
atom_number(molecule107,atom_107_12,12).
atom_coordinate_x(atom_107_12,6.9128).
atom_coordinate_y(atom_107_12,0.0000).
atom_coordinate_z(atom_107_12,0.0000).
atom_symbol(atom_107_12,o).
mass_difference(atom_107_12,0).
charge(atom_107_12,0).
atom_atom_mapping_number(atom_107_12,0).
dsstox_rid(molecule107,22414).
dsstox_cid(molecule107,1644).
dsstox_generic_sid(molecule107,21644).
% const7400d84a67211ab0cefe0d0df2df5c54950e2f417e171b8278a336eb --> 107_NCTRER_v4b
dsstox_fileid(molecule107,const7400d84a67211ab0cefe0d0df2df5c54950e2f417e171b8278a336eb).
structure_formula(molecule107,c8h14o4).
structure_molecularweight(molecule107,174.1944).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule107,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule107,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule107,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constadffcf437be32bf180d6de87efba9ca5704b817f21fba559444f64cf --> suberic acid
testsubstance_chemicalname(molecule107,constadffcf437be32bf180d6de87efba9ca5704b817f21fba559444f64cf).
% const2d93f71e1058dbdcfc309de4425c36c9b93bfef46bf756a28c211ea1 --> 505-48-6
testsubstance_casrn(molecule107,const2d93f71e1058dbdcfc309de4425c36c9b93bfef46bf756a28c211ea1).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule107,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constadffcf437be32bf180d6de87efba9ca5704b817f21fba559444f64cf --> suberic acid
structure_chemicalname_iupac(molecule107,constadffcf437be32bf180d6de87efba9ca5704b817f21fba559444f64cf).
% constb1b5d8a6cf6e5087c5c3193500afafa5ef688bf65f74b868ecc211d5 --> C(CCCCCCC(O)=O)(O)=O
structure_smiles(molecule107,constb1b5d8a6cf6e5087c5c3193500afafa5ef688bf65f74b868ecc211d5).
% constb1b5d8a6cf6e5087c5c3193500afafa5ef688bf65f74b868ecc211d5 --> C(CCCCCCC(O)=O)(O)=O
structure_parent_smiles(molecule107,constb1b5d8a6cf6e5087c5c3193500afafa5ef688bf65f74b868ecc211d5).
% const0f12849325f233745de4e60777ca31fda058a9fc298ec02346685cc8 --> InChI=1/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/f/h9,11H
structure_inchi(molecule107,const0f12849325f233745de4e60777ca31fda058a9fc298ec02346685cc8).
% const351c6fafb15dbf3f0c099ea20a5038d36461d559d659e6c7a789aafd --> TYFQFVWCELRYAO-FLKJISBTCW
structure_inchikey(molecule107,const351c6fafb15dbf3f0c099ea20a5038d36461d559d659e6c7a789aafd).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule107,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule107,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule107,rat).
chemclass_erb(molecule107,misc).
er_rba(molecule107,0).
log_er_rba(molecule107,-10000).
f1_ring(molecule107,0).
f2_aromaticring(molecule107,0).
f3_phenolicring(molecule107,0).
f4_heteroatom(molecule107,0).
f5_phenol3nphenyl(molecule107,0).
f6_otherkeyfeatures(molecule107,0).
logp(molecule107,1.21).
number_of_atoms(molecule108,12).
number_of_bonds(molecule108,13).
number_of_atom_lists(molecule108,0).
has_binding_with(atom_108_1,atom_108_2).
first_bound_atom(bond2401,atom_108_1).
second_bound_atom(bond2401,atom_108_2).
double_bond(bond2401).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2401).
either_ring_or_chain_topology(bond2401).
unmarked(bond2401).
has_binding_with(atom_108_1,atom_108_6).
first_bound_atom(bond2402,atom_108_1).
second_bound_atom(bond2402,atom_108_6).
single_bond(bond2402).
non_stereo_bond(bond2402).
either_ring_or_chain_topology(bond2402).
unmarked(bond2402).
has_binding_with(atom_108_1,atom_108_11).
first_bound_atom(bond2403,atom_108_1).
second_bound_atom(bond2403,atom_108_11).
single_bond(bond2403).
non_stereo_bond(bond2403).
either_ring_or_chain_topology(bond2403).
unmarked(bond2403).
has_binding_with(atom_108_2,atom_108_3).
first_bound_atom(bond2404,atom_108_2).
second_bound_atom(bond2404,atom_108_3).
single_bond(bond2404).
non_stereo_bond(bond2404).
either_ring_or_chain_topology(bond2404).
unmarked(bond2404).
has_binding_with(atom_108_2,atom_108_8).
first_bound_atom(bond2405,atom_108_2).
second_bound_atom(bond2405,atom_108_8).
single_bond(bond2405).
non_stereo_bond(bond2405).
either_ring_or_chain_topology(bond2405).
unmarked(bond2405).
has_binding_with(atom_108_3,atom_108_4).
first_bound_atom(bond2406,atom_108_3).
second_bound_atom(bond2406,atom_108_4).
double_bond(bond2406).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2406).
either_ring_or_chain_topology(bond2406).
unmarked(bond2406).
has_binding_with(atom_108_4,atom_108_5).
first_bound_atom(bond2407,atom_108_4).
second_bound_atom(bond2407,atom_108_5).
single_bond(bond2407).
non_stereo_bond(bond2407).
either_ring_or_chain_topology(bond2407).
unmarked(bond2407).
has_binding_with(atom_108_4,atom_108_7).
first_bound_atom(bond2408,atom_108_4).
second_bound_atom(bond2408,atom_108_7).
single_bond(bond2408).
non_stereo_bond(bond2408).
either_ring_or_chain_topology(bond2408).
unmarked(bond2408).
has_binding_with(atom_108_5,atom_108_6).
first_bound_atom(bond2409,atom_108_5).
second_bound_atom(bond2409,atom_108_6).
double_bond(bond2409).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2409).
either_ring_or_chain_topology(bond2409).
unmarked(bond2409).
has_binding_with(atom_108_8,atom_108_9).
first_bound_atom(bond2410,atom_108_8).
second_bound_atom(bond2410,atom_108_9).
double_bond(bond2410).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2410).
either_ring_or_chain_topology(bond2410).
unmarked(bond2410).
has_binding_with(atom_108_9,atom_108_10).
first_bound_atom(bond2411,atom_108_9).
second_bound_atom(bond2411,atom_108_10).
single_bond(bond2411).
non_stereo_bond(bond2411).
either_ring_or_chain_topology(bond2411).
unmarked(bond2411).
has_binding_with(atom_108_10,atom_108_11).
first_bound_atom(bond2412,atom_108_10).
second_bound_atom(bond2412,atom_108_11).
double_bond(bond2412).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2412).
either_ring_or_chain_topology(bond2412).
unmarked(bond2412).
has_binding_with(atom_108_11,atom_108_12).
first_bound_atom(bond2413,atom_108_11).
second_bound_atom(bond2413,atom_108_12).
single_bond(bond2413).
non_stereo_bond(bond2413).
either_ring_or_chain_topology(bond2413).
unmarked(bond2413).
is_atom(atom_108_1).
atom_number(molecule108,atom_108_1,1).
atom_coordinate_x(atom_108_1,3.9921).
atom_coordinate_y(atom_108_1,-2.3043).
atom_coordinate_z(atom_108_1,0.0000).
atom_symbol(atom_108_1,c).
mass_difference(atom_108_1,0).
charge(atom_108_1,0).
atom_atom_mapping_number(atom_108_1,0).
is_atom(atom_108_2).
atom_number(molecule108,atom_108_2,2).
atom_coordinate_x(atom_108_2,3.3277).
atom_coordinate_y(atom_108_2,-1.1491).
atom_coordinate_z(atom_108_2,0.0000).
atom_symbol(atom_108_2,c).
mass_difference(atom_108_2,0).
charge(atom_108_2,0).
atom_atom_mapping_number(atom_108_2,0).
is_atom(atom_108_3).
atom_number(molecule108,atom_108_3,3).
atom_coordinate_x(atom_108_3,1.9931).
atom_coordinate_y(atom_108_3,-1.1491).
atom_coordinate_z(atom_108_3,0.0000).
atom_symbol(atom_108_3,c).
mass_difference(atom_108_3,0).
charge(atom_108_3,0).
atom_atom_mapping_number(atom_108_3,0).
is_atom(atom_108_4).
atom_number(molecule108,atom_108_4,4).
atom_coordinate_x(atom_108_4,1.3287).
atom_coordinate_y(atom_108_4,-2.3043).
atom_coordinate_z(atom_108_4,0.0000).
atom_symbol(atom_108_4,c).
mass_difference(atom_108_4,0).
charge(atom_108_4,0).
atom_atom_mapping_number(atom_108_4,0).
is_atom(atom_108_5).
atom_number(molecule108,atom_108_5,5).
atom_coordinate_x(atom_108_5,1.9931).
atom_coordinate_y(atom_108_5,-3.4534).
atom_coordinate_z(atom_108_5,0.0000).
atom_symbol(atom_108_5,c).
mass_difference(atom_108_5,0).
charge(atom_108_5,0).
atom_atom_mapping_number(atom_108_5,0).
is_atom(atom_108_6).
atom_number(molecule108,atom_108_6,6).
atom_coordinate_x(atom_108_6,3.3277).
atom_coordinate_y(atom_108_6,-3.4534).
atom_coordinate_z(atom_108_6,0.0000).
atom_symbol(atom_108_6,c).
mass_difference(atom_108_6,0).
charge(atom_108_6,0).
atom_atom_mapping_number(atom_108_6,0).
is_atom(atom_108_7).
atom_number(molecule108,atom_108_7,7).
atom_coordinate_x(atom_108_7,0.0000).
atom_coordinate_y(atom_108_7,-2.3043).
atom_coordinate_z(atom_108_7,0.0000).
atom_symbol(atom_108_7,c).
mass_difference(atom_108_7,0).
charge(atom_108_7,0).
atom_atom_mapping_number(atom_108_7,0).
is_atom(atom_108_8).
atom_number(molecule108,atom_108_8,8).
atom_coordinate_x(atom_108_8,3.9921).
atom_coordinate_y(atom_108_8,0.0000).
atom_coordinate_z(atom_108_8,0.0000).
atom_symbol(atom_108_8,c).
mass_difference(atom_108_8,0).
charge(atom_108_8,0).
atom_atom_mapping_number(atom_108_8,0).
is_atom(atom_108_9).
atom_number(molecule108,atom_108_9,9).
atom_coordinate_x(atom_108_9,5.3208).
atom_coordinate_y(atom_108_9,0.0000).
atom_coordinate_z(atom_108_9,0.0000).
atom_symbol(atom_108_9,c).
mass_difference(atom_108_9,0).
charge(atom_108_9,0).
atom_atom_mapping_number(atom_108_9,0).
is_atom(atom_108_10).
atom_number(molecule108,atom_108_10,10).
atom_coordinate_x(atom_108_10,5.9852).
atom_coordinate_y(atom_108_10,-1.1491).
atom_coordinate_z(atom_108_10,0.0000).
atom_symbol(atom_108_10,c).
mass_difference(atom_108_10,0).
charge(atom_108_10,0).
atom_atom_mapping_number(atom_108_10,0).
is_atom(atom_108_11).
atom_number(molecule108,atom_108_11,11).
atom_coordinate_x(atom_108_11,5.3208).
atom_coordinate_y(atom_108_11,-2.3043).
atom_coordinate_z(atom_108_11,0.0000).
atom_symbol(atom_108_11,c).
mass_difference(atom_108_11,0).
charge(atom_108_11,0).
atom_atom_mapping_number(atom_108_11,0).
is_atom(atom_108_12).
atom_number(molecule108,atom_108_12,12).
atom_coordinate_x(atom_108_12,5.9852).
atom_coordinate_y(atom_108_12,-3.4534).
atom_coordinate_z(atom_108_12,0.0000).
atom_symbol(atom_108_12,c).
mass_difference(atom_108_12,0).
charge(atom_108_12,0).
atom_atom_mapping_number(atom_108_12,0).
dsstox_rid(molecule108,22415).
dsstox_cid(molecule108,2415).
dsstox_generic_sid(molecule108,22415).
% const533c462db956f2704969e66619c6be56b0978ab551700ca603c2201e --> 108_NCTRER_v4b
dsstox_fileid(molecule108,const533c462db956f2704969e66619c6be56b0978ab551700ca603c2201e).
structure_formula(molecule108,c12h12).
structure_molecularweight(molecule108,156.2237).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule108,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule108,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule108,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% consta730e46bbb3a6b8ba118be0697a99ff3396ec10d6843151746efe511 --> 1,6-dimethylnaphthalene
testsubstance_chemicalname(molecule108,consta730e46bbb3a6b8ba118be0697a99ff3396ec10d6843151746efe511).
% constf310c98801a8ab42ab74cf76564da654789d9302b71d5171f115fba7 --> 575-43-9
testsubstance_casrn(molecule108,constf310c98801a8ab42ab74cf76564da654789d9302b71d5171f115fba7).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule108,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% consta730e46bbb3a6b8ba118be0697a99ff3396ec10d6843151746efe511 --> 1,6-dimethylnaphthalene
structure_chemicalname_iupac(molecule108,consta730e46bbb3a6b8ba118be0697a99ff3396ec10d6843151746efe511).
% const6131256298618200c04654bf004da964250205ef20e7bd8e3aff086c --> C12=C(C=C(C=C1)C)C=CC=C2C
structure_smiles(molecule108,const6131256298618200c04654bf004da964250205ef20e7bd8e3aff086c).
% const6131256298618200c04654bf004da964250205ef20e7bd8e3aff086c --> C12=C(C=C(C=C1)C)C=CC=C2C
structure_parent_smiles(molecule108,const6131256298618200c04654bf004da964250205ef20e7bd8e3aff086c).
% const7ce26a8b205702b15785bd6196416a168c8d25d76e8f3affa34e0700 --> InChI=1/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3
structure_inchi(molecule108,const7ce26a8b205702b15785bd6196416a168c8d25d76e8f3affa34e0700).
% const191c28732c09f096ef3f49309de9f23751ba1c0807a0a9b1c4099781 --> CBMXCNPQDUJNHT-UHFFFAOYAW
structure_inchikey(molecule108,const191c28732c09f096ef3f49309de9f23751ba1c0807a0a9b1c4099781).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule108,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule108,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule108,rat).
chemclass_erb(molecule108,misc).
er_rba(molecule108,0).
log_er_rba(molecule108,-10000).
f1_ring(molecule108,1).
f2_aromaticring(molecule108,1).
f3_phenolicring(molecule108,0).
f4_heteroatom(molecule108,0).
f5_phenol3nphenyl(molecule108,0).
f6_otherkeyfeatures(molecule108,0).
logp(molecule108,4.26).
number_of_atoms(molecule109,10).
number_of_bonds(molecule109,9).
number_of_atom_lists(molecule109,0).
has_binding_with(atom_109_1,atom_109_2).
first_bound_atom(bond2414,atom_109_1).
second_bound_atom(bond2414,atom_109_2).
single_bond(bond2414).
non_stereo_bond(bond2414).
either_ring_or_chain_topology(bond2414).
unmarked(bond2414).
has_binding_with(atom_109_2,atom_109_3).
first_bound_atom(bond2415,atom_109_2).
second_bound_atom(bond2415,atom_109_3).
single_bond(bond2415).
non_stereo_bond(bond2415).
either_ring_or_chain_topology(bond2415).
unmarked(bond2415).
has_binding_with(atom_109_3,atom_109_4).
first_bound_atom(bond2416,atom_109_3).
second_bound_atom(bond2416,atom_109_4).
single_bond(bond2416).
non_stereo_bond(bond2416).
either_ring_or_chain_topology(bond2416).
unmarked(bond2416).
has_binding_with(atom_109_4,atom_109_5).
first_bound_atom(bond2417,atom_109_4).
second_bound_atom(bond2417,atom_109_5).
single_bond(bond2417).
non_stereo_bond(bond2417).
either_ring_or_chain_topology(bond2417).
unmarked(bond2417).
has_binding_with(atom_109_5,atom_109_6).
first_bound_atom(bond2418,atom_109_5).
second_bound_atom(bond2418,atom_109_6).
single_bond(bond2418).
non_stereo_bond(bond2418).
either_ring_or_chain_topology(bond2418).
unmarked(bond2418).
has_binding_with(atom_109_6,atom_109_7).
first_bound_atom(bond2419,atom_109_6).
second_bound_atom(bond2419,atom_109_7).
single_bond(bond2419).
non_stereo_bond(bond2419).
either_ring_or_chain_topology(bond2419).
unmarked(bond2419).
has_binding_with(atom_109_7,atom_109_8).
first_bound_atom(bond2420,atom_109_7).
second_bound_atom(bond2420,atom_109_8).
single_bond(bond2420).
non_stereo_bond(bond2420).
either_ring_or_chain_topology(bond2420).
unmarked(bond2420).
has_binding_with(atom_109_8,atom_109_9).
first_bound_atom(bond2421,atom_109_8).
second_bound_atom(bond2421,atom_109_9).
single_bond(bond2421).
non_stereo_bond(bond2421).
either_ring_or_chain_topology(bond2421).
unmarked(bond2421).
has_binding_with(atom_109_9,atom_109_10).
first_bound_atom(bond2422,atom_109_9).
second_bound_atom(bond2422,atom_109_10).
single_bond(bond2422).
non_stereo_bond(bond2422).
either_ring_or_chain_topology(bond2422).
unmarked(bond2422).
is_atom(atom_109_1).
atom_number(molecule109,atom_109_1,1).
atom_coordinate_x(atom_109_1,0.0000).
atom_coordinate_y(atom_109_1,-0.6638).
atom_coordinate_z(atom_109_1,0.0000).
atom_symbol(atom_109_1,o).
mass_difference(atom_109_1,0).
charge(atom_109_1,0).
atom_atom_mapping_number(atom_109_1,0).
is_atom(atom_109_2).
atom_number(molecule109,atom_109_2,2).
atom_coordinate_x(atom_109_2,1.1513).
atom_coordinate_y(atom_109_2,0.0000).
atom_coordinate_z(atom_109_2,0.0000).
atom_symbol(atom_109_2,c).
mass_difference(atom_109_2,0).
charge(atom_109_2,0).
atom_atom_mapping_number(atom_109_2,0).
is_atom(atom_109_3).
atom_number(molecule109,atom_109_3,3).
atom_coordinate_x(atom_109_3,2.3027).
atom_coordinate_y(atom_109_3,-0.6638).
atom_coordinate_z(atom_109_3,0.0000).
atom_symbol(atom_109_3,c).
mass_difference(atom_109_3,0).
charge(atom_109_3,0).
atom_atom_mapping_number(atom_109_3,0).
is_atom(atom_109_4).
atom_number(molecule109,atom_109_4,4).
atom_coordinate_x(atom_109_4,3.4540).
atom_coordinate_y(atom_109_4,0.0000).
atom_coordinate_z(atom_109_4,0.0000).
atom_symbol(atom_109_4,c).
mass_difference(atom_109_4,0).
charge(atom_109_4,0).
atom_atom_mapping_number(atom_109_4,0).
is_atom(atom_109_5).
atom_number(molecule109,atom_109_5,5).
atom_coordinate_x(atom_109_5,4.6053).
atom_coordinate_y(atom_109_5,-0.6638).
atom_coordinate_z(atom_109_5,0.0000).
atom_symbol(atom_109_5,c).
mass_difference(atom_109_5,0).
charge(atom_109_5,0).
atom_atom_mapping_number(atom_109_5,0).
is_atom(atom_109_6).
atom_number(molecule109,atom_109_6,6).
atom_coordinate_x(atom_109_6,5.7670).
atom_coordinate_y(atom_109_6,0.0000).
atom_coordinate_z(atom_109_6,0.0000).
atom_symbol(atom_109_6,c).
mass_difference(atom_109_6,0).
charge(atom_109_6,0).
atom_atom_mapping_number(atom_109_6,0).
is_atom(atom_109_7).
atom_number(molecule109,atom_109_7,7).
atom_coordinate_x(atom_109_7,6.9184).
atom_coordinate_y(atom_109_7,-0.6638).
atom_coordinate_z(atom_109_7,0.0000).
atom_symbol(atom_109_7,c).
mass_difference(atom_109_7,0).
charge(atom_109_7,0).
atom_atom_mapping_number(atom_109_7,0).
is_atom(atom_109_8).
atom_number(molecule109,atom_109_8,8).
atom_coordinate_x(atom_109_8,8.0697).
atom_coordinate_y(atom_109_8,0.0000).
atom_coordinate_z(atom_109_8,0.0000).
atom_symbol(atom_109_8,c).
mass_difference(atom_109_8,0).
charge(atom_109_8,0).
atom_atom_mapping_number(atom_109_8,0).
is_atom(atom_109_9).
atom_number(molecule109,atom_109_9,9).
atom_coordinate_x(atom_109_9,9.2210).
atom_coordinate_y(atom_109_9,-0.6638).
atom_coordinate_z(atom_109_9,0.0000).
atom_symbol(atom_109_9,c).
mass_difference(atom_109_9,0).
charge(atom_109_9,0).
atom_atom_mapping_number(atom_109_9,0).
is_atom(atom_109_10).
atom_number(molecule109,atom_109_10,10).
atom_coordinate_x(atom_109_10,10.3724).
atom_coordinate_y(atom_109_10,0.0000).
atom_coordinate_z(atom_109_10,0.0000).
atom_symbol(atom_109_10,o).
mass_difference(atom_109_10,0).
charge(atom_109_10,0).
atom_atom_mapping_number(atom_109_10,0).
dsstox_rid(molecule109,22416).
dsstox_cid(molecule109,2416).
dsstox_generic_sid(molecule109,22416).
% consted90f5bace401dd6baae88aa0141881b1660445fa1d9256a96cd123e --> 109_NCTRER_v4b
dsstox_fileid(molecule109,consted90f5bace401dd6baae88aa0141881b1660445fa1d9256a96cd123e).
structure_formula(molecule109,c8h18o2).
structure_molecularweight(molecule109,146.2273).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule109,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule109,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule109,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const19056d027e0ba1bc10d9b4c30e0ed8c154de73e2555305498518c4bf --> 1,8-octanediol
testsubstance_chemicalname(molecule109,const19056d027e0ba1bc10d9b4c30e0ed8c154de73e2555305498518c4bf).
% const7203d5d5fda822fe8e96dff865b0bb62b60bc758d6c9b8a2b280f6bc --> 629-41-4
testsubstance_casrn(molecule109,const7203d5d5fda822fe8e96dff865b0bb62b60bc758d6c9b8a2b280f6bc).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule109,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const6840f30d64053b5457d240a71fff694fa821a5b4c5867bb56b035b7a --> octane-1,8-diol
structure_chemicalname_iupac(molecule109,const6840f30d64053b5457d240a71fff694fa821a5b4c5867bb56b035b7a).
structure_smiles(molecule109,occcccccco).
structure_parent_smiles(molecule109,occcccccco).
% const33f4975bf2d2fa6fbeff0882f6de6f9e1b85d89f4c9b86b7ac3c133f --> InChI=1/C8H18O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
structure_inchi(molecule109,const33f4975bf2d2fa6fbeff0882f6de6f9e1b85d89f4c9b86b7ac3c133f).
% const2b78f06597911d46e471bac315d21acb76177518d4138b0f6b956c85 --> OEIJHBUUFURJLI-UHFFFAOYAW
structure_inchikey(molecule109,const2b78f06597911d46e471bac315d21acb76177518d4138b0f6b956c85).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule109,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule109,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule109,rat).
chemclass_erb(molecule109,misc).
er_rba(molecule109,0).
log_er_rba(molecule109,-10000).
f1_ring(molecule109,0).
f2_aromaticring(molecule109,0).
f3_phenolicring(molecule109,0).
f4_heteroatom(molecule109,0).
f5_phenol3nphenyl(molecule109,0).
f6_otherkeyfeatures(molecule109,0).
logp(molecule109,1.75).
number_of_atoms(molecule110,14).
number_of_bonds(molecule110,14).
number_of_atom_lists(molecule110,0).
has_binding_with(atom_110_1,atom_110_2).
first_bound_atom(bond2423,atom_110_1).
second_bound_atom(bond2423,atom_110_2).
single_bond(bond2423).
non_stereo_bond(bond2423).
either_ring_or_chain_topology(bond2423).
unmarked(bond2423).
has_binding_with(atom_110_1,atom_110_9).
first_bound_atom(bond2424,atom_110_1).
second_bound_atom(bond2424,atom_110_9).
double_bond(bond2424).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2424).
either_ring_or_chain_topology(bond2424).
unmarked(bond2424).
has_binding_with(atom_110_1,atom_110_10).
first_bound_atom(bond2425,atom_110_1).
second_bound_atom(bond2425,atom_110_10).
single_bond(bond2425).
non_stereo_bond(bond2425).
either_ring_or_chain_topology(bond2425).
unmarked(bond2425).
has_binding_with(atom_110_2,atom_110_3).
first_bound_atom(bond2426,atom_110_2).
second_bound_atom(bond2426,atom_110_3).
single_bond(bond2426).
non_stereo_bond(bond2426).
either_ring_or_chain_topology(bond2426).
unmarked(bond2426).
has_binding_with(atom_110_2,atom_110_7).
first_bound_atom(bond2427,atom_110_2).
second_bound_atom(bond2427,atom_110_7).
double_bond(bond2427).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2427).
either_ring_or_chain_topology(bond2427).
unmarked(bond2427).
has_binding_with(atom_110_3,atom_110_4).
first_bound_atom(bond2428,atom_110_3).
second_bound_atom(bond2428,atom_110_4).
double_bond(bond2428).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2428).
either_ring_or_chain_topology(bond2428).
unmarked(bond2428).
has_binding_with(atom_110_4,atom_110_5).
first_bound_atom(bond2429,atom_110_4).
second_bound_atom(bond2429,atom_110_5).
single_bond(bond2429).
non_stereo_bond(bond2429).
either_ring_or_chain_topology(bond2429).
unmarked(bond2429).
has_binding_with(atom_110_5,atom_110_6).
first_bound_atom(bond2430,atom_110_5).
second_bound_atom(bond2430,atom_110_6).
double_bond(bond2430).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2430).
either_ring_or_chain_topology(bond2430).
unmarked(bond2430).
has_binding_with(atom_110_5,atom_110_8).
first_bound_atom(bond2431,atom_110_5).
second_bound_atom(bond2431,atom_110_8).
single_bond(bond2431).
non_stereo_bond(bond2431).
either_ring_or_chain_topology(bond2431).
unmarked(bond2431).
has_binding_with(atom_110_6,atom_110_7).
first_bound_atom(bond2432,atom_110_6).
second_bound_atom(bond2432,atom_110_7).
single_bond(bond2432).
non_stereo_bond(bond2432).
either_ring_or_chain_topology(bond2432).
unmarked(bond2432).
has_binding_with(atom_110_10,atom_110_11).
first_bound_atom(bond2433,atom_110_10).
second_bound_atom(bond2433,atom_110_11).
single_bond(bond2433).
non_stereo_bond(bond2433).
either_ring_or_chain_topology(bond2433).
unmarked(bond2433).
has_binding_with(atom_110_11,atom_110_12).
first_bound_atom(bond2434,atom_110_11).
second_bound_atom(bond2434,atom_110_12).
single_bond(bond2434).
non_stereo_bond(bond2434).
either_ring_or_chain_topology(bond2434).
unmarked(bond2434).
has_binding_with(atom_110_12,atom_110_13).
first_bound_atom(bond2435,atom_110_12).
second_bound_atom(bond2435,atom_110_13).
single_bond(bond2435).
non_stereo_bond(bond2435).
either_ring_or_chain_topology(bond2435).
unmarked(bond2435).
has_binding_with(atom_110_13,atom_110_14).
first_bound_atom(bond2436,atom_110_13).
second_bound_atom(bond2436,atom_110_14).
single_bond(bond2436).
non_stereo_bond(bond2436).
either_ring_or_chain_topology(bond2436).
unmarked(bond2436).
is_atom(atom_110_1).
atom_number(molecule110,atom_110_1,1).
atom_coordinate_x(atom_110_1,4.6595).
atom_coordinate_y(atom_110_1,-1.1574).
atom_coordinate_z(atom_110_1,0.0000).
atom_symbol(atom_110_1,c).
mass_difference(atom_110_1,0).
charge(atom_110_1,0).
atom_atom_mapping_number(atom_110_1,0).
is_atom(atom_110_2).
atom_number(molecule110,atom_110_2,2).
atom_coordinate_x(atom_110_2,5.9865).
atom_coordinate_y(atom_110_2,-1.1574).
atom_coordinate_z(atom_110_2,0.0000).
atom_symbol(atom_110_2,c).
mass_difference(atom_110_2,0).
charge(atom_110_2,0).
atom_atom_mapping_number(atom_110_2,0).
is_atom(atom_110_3).
atom_number(molecule110,atom_110_3,3).
atom_coordinate_x(atom_110_3,6.6549).
atom_coordinate_y(atom_110_3,0.0000).
atom_coordinate_z(atom_110_3,0.0000).
atom_symbol(atom_110_3,c).
mass_difference(atom_110_3,0).
charge(atom_110_3,0).
atom_atom_mapping_number(atom_110_3,0).
is_atom(atom_110_4).
atom_number(molecule110,atom_110_4,4).
atom_coordinate_x(atom_110_4,7.9819).
atom_coordinate_y(atom_110_4,0.0000).
atom_coordinate_z(atom_110_4,0.0000).
atom_symbol(atom_110_4,c).
mass_difference(atom_110_4,0).
charge(atom_110_4,0).
atom_atom_mapping_number(atom_110_4,0).
is_atom(atom_110_5).
atom_number(molecule110,atom_110_5,5).
atom_coordinate_x(atom_110_5,8.6504).
atom_coordinate_y(atom_110_5,-1.1574).
atom_coordinate_z(atom_110_5,0.0000).
atom_symbol(atom_110_5,c).
mass_difference(atom_110_5,0).
charge(atom_110_5,0).
atom_atom_mapping_number(atom_110_5,0).
is_atom(atom_110_6).
atom_number(molecule110,atom_110_6,6).
atom_coordinate_x(atom_110_6,7.9819).
atom_coordinate_y(atom_110_6,-2.3048).
atom_coordinate_z(atom_110_6,0.0000).
atom_symbol(atom_110_6,c).
mass_difference(atom_110_6,0).
charge(atom_110_6,0).
atom_atom_mapping_number(atom_110_6,0).
is_atom(atom_110_7).
atom_number(molecule110,atom_110_7,7).
atom_coordinate_x(atom_110_7,6.6549).
atom_coordinate_y(atom_110_7,-2.3048).
atom_coordinate_z(atom_110_7,0.0000).
atom_symbol(atom_110_7,c).
mass_difference(atom_110_7,0).
charge(atom_110_7,0).
atom_atom_mapping_number(atom_110_7,0).
is_atom(atom_110_8).
atom_number(molecule110,atom_110_8,8).
atom_coordinate_x(atom_110_8,9.9774).
atom_coordinate_y(atom_110_8,-1.1574).
atom_coordinate_z(atom_110_8,0.0000).
atom_symbol(atom_110_8,n).
mass_difference(atom_110_8,0).
charge(atom_110_8,0).
atom_atom_mapping_number(atom_110_8,0).
is_atom(atom_110_9).
atom_number(molecule110,atom_110_9,9).
atom_coordinate_x(atom_110_9,3.9910).
atom_coordinate_y(atom_110_9,0.0000).
atom_coordinate_z(atom_110_9,0.0000).
atom_symbol(atom_110_9,o).
mass_difference(atom_110_9,0).
charge(atom_110_9,0).
atom_atom_mapping_number(atom_110_9,0).
is_atom(atom_110_10).
atom_number(molecule110,atom_110_10,10).
atom_coordinate_x(atom_110_10,3.9910).
atom_coordinate_y(atom_110_10,-2.3048).
atom_coordinate_z(atom_110_10,0.0000).
atom_symbol(atom_110_10,o).
mass_difference(atom_110_10,0).
charge(atom_110_10,0).
atom_atom_mapping_number(atom_110_10,0).
is_atom(atom_110_11).
atom_number(molecule110,atom_110_11,11).
atom_coordinate_x(atom_110_11,2.6640).
atom_coordinate_y(atom_110_11,-2.3048).
atom_coordinate_z(atom_110_11,0.0000).
atom_symbol(atom_110_11,c).
mass_difference(atom_110_11,0).
charge(atom_110_11,0).
atom_atom_mapping_number(atom_110_11,0).
is_atom(atom_110_12).
atom_number(molecule110,atom_110_12,12).
atom_coordinate_x(atom_110_12,1.9955).
atom_coordinate_y(atom_110_12,-1.1574).
atom_coordinate_z(atom_110_12,0.0000).
atom_symbol(atom_110_12,c).
mass_difference(atom_110_12,0).
charge(atom_110_12,0).
atom_atom_mapping_number(atom_110_12,0).
is_atom(atom_110_13).
atom_number(molecule110,atom_110_13,13).
atom_coordinate_x(atom_110_13,0.6685).
atom_coordinate_y(atom_110_13,-1.1574).
atom_coordinate_z(atom_110_13,0.0000).
atom_symbol(atom_110_13,c).
mass_difference(atom_110_13,0).
charge(atom_110_13,0).
atom_atom_mapping_number(atom_110_13,0).
is_atom(atom_110_14).
atom_number(molecule110,atom_110_14,14).
atom_coordinate_x(atom_110_14,0.0000).
atom_coordinate_y(atom_110_14,0.0000).
atom_coordinate_z(atom_110_14,0.0000).
atom_symbol(atom_110_14,c).
mass_difference(atom_110_14,0).
charge(atom_110_14,0).
atom_atom_mapping_number(atom_110_14,0).
dsstox_rid(molecule110,22417).
dsstox_cid(molecule110,2417).
dsstox_generic_sid(molecule110,22417).
% constb1542b8a704e654800429efbe98b83b587ca2db61432cd2dd336cae0 --> 110_NCTRER_v4b
dsstox_fileid(molecule110,constb1542b8a704e654800429efbe98b83b587ca2db61432cd2dd336cae0).
structure_formula(molecule110,c11h15no2).
structure_molecularweight(molecule110,193.2423).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule110,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule110,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule110,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const162f10451249f9310c251d411d3916b02ab9ab05a14324d9cf7c7898 --> 4-amino butylbenzoate
testsubstance_chemicalname(molecule110,const162f10451249f9310c251d411d3916b02ab9ab05a14324d9cf7c7898).
% const604c0bff84e82d4a4e7492a491904a8cd86a11037482f7d5a97c4786 --> 94-25-7
testsubstance_casrn(molecule110,const604c0bff84e82d4a4e7492a491904a8cd86a11037482f7d5a97c4786).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule110,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const746402100060179ca50136cee73e5a67ffb1224567bd7319e94a83b7 --> butyl 4-aminobenzoate
structure_chemicalname_iupac(molecule110,const746402100060179ca50136cee73e5a67ffb1224567bd7319e94a83b7).
% constdd064e5860add61c770301d64d9df25a06e8c952f484602843528148 --> C(C1C=CC(=CC=1)N)(=O)OCCCC
structure_smiles(molecule110,constdd064e5860add61c770301d64d9df25a06e8c952f484602843528148).
% constdd064e5860add61c770301d64d9df25a06e8c952f484602843528148 --> C(C1C=CC(=CC=1)N)(=O)OCCCC
structure_parent_smiles(molecule110,constdd064e5860add61c770301d64d9df25a06e8c952f484602843528148).
% constdf410956e5cb45d22bd9af4352df022aa85963deb2b1e147790dc509 --> InChI=1/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3
structure_inchi(molecule110,constdf410956e5cb45d22bd9af4352df022aa85963deb2b1e147790dc509).
% const336a7ea33dcc9493113e9f8f3c8fe537c92206a0732f80ca738cda81 --> IUWVALYLNVXWKX-UHFFFAOYAU
structure_inchikey(molecule110,const336a7ea33dcc9493113e9f8f3c8fe537c92206a0732f80ca738cda81).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule110,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule110,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule110,rat).
chemclass_erb(molecule110,misc).
er_rba(molecule110,0).
log_er_rba(molecule110,-10000).
f1_ring(molecule110,1).
f2_aromaticring(molecule110,1).
f3_phenolicring(molecule110,0).
f4_heteroatom(molecule110,0).
f5_phenol3nphenyl(molecule110,0).
f6_otherkeyfeatures(molecule110,0).
logp(molecule110,2.78).
number_of_atoms(molecule111,11).
number_of_bonds(molecule111,11).
number_of_atom_lists(molecule111,0).
has_binding_with(atom_111_1,atom_111_2).
first_bound_atom(bond2437,atom_111_1).
second_bound_atom(bond2437,atom_111_2).
single_bond(bond2437).
non_stereo_bond(bond2437).
either_ring_or_chain_topology(bond2437).
unmarked(bond2437).
has_binding_with(atom_111_1,atom_111_4).
first_bound_atom(bond2438,atom_111_1).
second_bound_atom(bond2438,atom_111_4).
double_bond(bond2438).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2438).
either_ring_or_chain_topology(bond2438).
unmarked(bond2438).
has_binding_with(atom_111_1,atom_111_11).
first_bound_atom(bond2439,atom_111_1).
second_bound_atom(bond2439,atom_111_11).
single_bond(bond2439).
non_stereo_bond(bond2439).
either_ring_or_chain_topology(bond2439).
unmarked(bond2439).
has_binding_with(atom_111_2,atom_111_3).
first_bound_atom(bond2440,atom_111_2).
second_bound_atom(bond2440,atom_111_3).
double_bond(bond2440).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2440).
either_ring_or_chain_topology(bond2440).
unmarked(bond2440).
has_binding_with(atom_111_4,atom_111_5).
first_bound_atom(bond2441,atom_111_4).
second_bound_atom(bond2441,atom_111_5).
single_bond(bond2441).
non_stereo_bond(bond2441).
either_ring_or_chain_topology(bond2441).
unmarked(bond2441).
has_binding_with(atom_111_5,atom_111_6).
first_bound_atom(bond2442,atom_111_5).
second_bound_atom(bond2442,atom_111_6).
single_bond(bond2442).
non_stereo_bond(bond2442).
either_ring_or_chain_topology(bond2442).
unmarked(bond2442).
has_binding_with(atom_111_5,atom_111_8).
first_bound_atom(bond2443,atom_111_5).
second_bound_atom(bond2443,atom_111_8).
double_bond(bond2443).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2443).
either_ring_or_chain_topology(bond2443).
unmarked(bond2443).
has_binding_with(atom_111_6,atom_111_7).
first_bound_atom(bond2444,atom_111_6).
second_bound_atom(bond2444,atom_111_7).
single_bond(bond2444).
non_stereo_bond(bond2444).
either_ring_or_chain_topology(bond2444).
unmarked(bond2444).
has_binding_with(atom_111_8,atom_111_9).
first_bound_atom(bond2445,atom_111_8).
second_bound_atom(bond2445,atom_111_9).
single_bond(bond2445).
non_stereo_bond(bond2445).
either_ring_or_chain_topology(bond2445).
unmarked(bond2445).
has_binding_with(atom_111_8,atom_111_10).
first_bound_atom(bond2446,atom_111_8).
second_bound_atom(bond2446,atom_111_10).
single_bond(bond2446).
non_stereo_bond(bond2446).
either_ring_or_chain_topology(bond2446).
unmarked(bond2446).
has_binding_with(atom_111_10,atom_111_11).
first_bound_atom(bond2447,atom_111_10).
second_bound_atom(bond2447,atom_111_11).
double_bond(bond2447).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2447).
either_ring_or_chain_topology(bond2447).
unmarked(bond2447).
is_atom(atom_111_1).
atom_number(molecule111,atom_111_1,1).
atom_coordinate_x(atom_111_1,4.6094).
atom_coordinate_y(atom_111_1,-1.9972).
atom_coordinate_z(atom_111_1,0.0000).
atom_symbol(atom_111_1,c).
mass_difference(atom_111_1,0).
charge(atom_111_1,0).
atom_atom_mapping_number(atom_111_1,0).
is_atom(atom_111_2).
atom_number(molecule111,atom_111_2,2).
atom_coordinate_x(atom_111_2,5.7565).
atom_coordinate_y(atom_111_2,-2.6606).
atom_coordinate_z(atom_111_2,0.0000).
atom_symbol(atom_111_2,c).
mass_difference(atom_111_2,0).
charge(atom_111_2,0).
atom_atom_mapping_number(atom_111_2,0).
is_atom(atom_111_3).
atom_number(molecule111,atom_111_3,3).
atom_coordinate_x(atom_111_3,6.9106).
atom_coordinate_y(atom_111_3,-1.9972).
atom_coordinate_z(atom_111_3,0.0000).
atom_symbol(atom_111_3,o).
mass_difference(atom_111_3,0).
charge(atom_111_3,0).
atom_atom_mapping_number(atom_111_3,0).
is_atom(atom_111_4).
atom_number(molecule111,atom_111_4,4).
atom_coordinate_x(atom_111_4,3.4553).
atom_coordinate_y(atom_111_4,-2.6606).
atom_coordinate_z(atom_111_4,0.0000).
atom_symbol(atom_111_4,c).
mass_difference(atom_111_4,0).
charge(atom_111_4,0).
atom_atom_mapping_number(atom_111_4,0).
is_atom(atom_111_5).
atom_number(molecule111,atom_111_5,5).
atom_coordinate_x(atom_111_5,2.3012).
atom_coordinate_y(atom_111_5,-1.9972).
atom_coordinate_z(atom_111_5,0.0000).
atom_symbol(atom_111_5,c).
mass_difference(atom_111_5,0).
charge(atom_111_5,0).
atom_atom_mapping_number(atom_111_5,0).
is_atom(atom_111_6).
atom_number(molecule111,atom_111_6,6).
atom_coordinate_x(atom_111_6,1.1541).
atom_coordinate_y(atom_111_6,-2.6606).
atom_coordinate_z(atom_111_6,0.0000).
atom_symbol(atom_111_6,o).
mass_difference(atom_111_6,0).
charge(atom_111_6,0).
atom_atom_mapping_number(atom_111_6,0).
is_atom(atom_111_7).
atom_number(molecule111,atom_111_7,7).
atom_coordinate_x(atom_111_7,0.0000).
atom_coordinate_y(atom_111_7,-1.9972).
atom_coordinate_z(atom_111_7,0.0000).
atom_symbol(atom_111_7,c).
mass_difference(atom_111_7,0).
charge(atom_111_7,0).
atom_atom_mapping_number(atom_111_7,0).
is_atom(atom_111_8).
atom_number(molecule111,atom_111_8,8).
atom_coordinate_x(atom_111_8,2.3012).
atom_coordinate_y(atom_111_8,-0.6634).
atom_coordinate_z(atom_111_8,0.0000).
atom_symbol(atom_111_8,c).
mass_difference(atom_111_8,0).
charge(atom_111_8,0).
atom_atom_mapping_number(atom_111_8,0).
is_atom(atom_111_9).
atom_number(molecule111,atom_111_9,9).
atom_coordinate_x(atom_111_9,1.1541).
atom_coordinate_y(atom_111_9,0.0000).
atom_coordinate_z(atom_111_9,0.0000).
atom_symbol(atom_111_9,o).
mass_difference(atom_111_9,0).
charge(atom_111_9,0).
atom_atom_mapping_number(atom_111_9,0).
is_atom(atom_111_10).
atom_number(molecule111,atom_111_10,10).
atom_coordinate_x(atom_111_10,3.4553).
atom_coordinate_y(atom_111_10,0.0000).
atom_coordinate_z(atom_111_10,0.0000).
atom_symbol(atom_111_10,c).
mass_difference(atom_111_10,0).
charge(atom_111_10,0).
atom_atom_mapping_number(atom_111_10,0).
is_atom(atom_111_11).
atom_number(molecule111,atom_111_11,11).
atom_coordinate_x(atom_111_11,4.6094).
atom_coordinate_y(atom_111_11,-0.6634).
atom_coordinate_z(atom_111_11,0.0000).
atom_symbol(atom_111_11,c).
mass_difference(atom_111_11,0).
charge(atom_111_11,0).
atom_atom_mapping_number(atom_111_11,0).
dsstox_rid(molecule111,22418).
dsstox_cid(molecule111,1969).
dsstox_generic_sid(molecule111,21969).
% constfc1d32e4a0bdcd1e85199a1c4ccd5b393f8673cec5167989e55fefc1 --> 111_NCTRER_v4b
dsstox_fileid(molecule111,constfc1d32e4a0bdcd1e85199a1c4ccd5b393f8673cec5167989e55fefc1).
structure_formula(molecule111,c8h8o3).
structure_molecularweight(molecule111,152.1473).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule111,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule111,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule111,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule111,vanillin).
% const003e0ef37d7c7a4bd2a14c55cb5a5c0d4187d8dc535ec5a5edc4a8de --> 121-33-5
testsubstance_casrn(molecule111,const003e0ef37d7c7a4bd2a14c55cb5a5c0d4187d8dc535ec5a5edc4a8de).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule111,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constdd308440d684820f032f107d7a3cc2cb786a5eae87cb67a3844b8136 --> 4-hydroxy-3-methoxybenzaldehyde
structure_chemicalname_iupac(molecule111,constdd308440d684820f032f107d7a3cc2cb786a5eae87cb67a3844b8136).
% constce80644e40fa5d3230ca5ef678db313614d2409580e855444797d048 --> C1(C=O)=CC(OC)=C(O)C=C1
structure_smiles(molecule111,constce80644e40fa5d3230ca5ef678db313614d2409580e855444797d048).
% constce80644e40fa5d3230ca5ef678db313614d2409580e855444797d048 --> C1(C=O)=CC(OC)=C(O)C=C1
structure_parent_smiles(molecule111,constce80644e40fa5d3230ca5ef678db313614d2409580e855444797d048).
% const5f676777818abf0b29ed22f5e6b16a1e45f35023e7f2e456f59f00a7 --> InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
structure_inchi(molecule111,const5f676777818abf0b29ed22f5e6b16a1e45f35023e7f2e456f59f00a7).
% const2a106fdc335305d85c420d9567aa47a373ec2df1482b0c4ea4fde031 --> MWOOGOJBHIARFG-UHFFFAOYAS
structure_inchikey(molecule111,const2a106fdc335305d85c420d9567aa47a373ec2df1482b0c4ea4fde031).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule111,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule111,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule111,rat).
% constdb456a0932489d929b9db177eee6e341a1f10c67c3022c5e1d5d42ee --> Phenols Alkyloxy
chemclass_erb(molecule111,constdb456a0932489d929b9db177eee6e341a1f10c67c3022c5e1d5d42ee).
er_rba(molecule111,0).
log_er_rba(molecule111,-10000).
mean_er_rba_chemclass(molecule111,0.00088).
f1_ring(molecule111,1).
f2_aromaticring(molecule111,1).
f3_phenolicring(molecule111,1).
f4_heteroatom(molecule111,0).
f5_phenol3nphenyl(molecule111,0).
f6_otherkeyfeatures(molecule111,0).
logp(molecule111,1.05).
number_of_atoms(molecule112,29).
number_of_bonds(molecule112,32).
number_of_atom_lists(molecule112,0).
has_binding_with(atom_112_1,atom_112_2).
first_bound_atom(bond2448,atom_112_1).
second_bound_atom(bond2448,atom_112_2).
single_bond(bond2448).
non_stereo_bond(bond2448).
either_ring_or_chain_topology(bond2448).
unmarked(bond2448).
has_binding_with(atom_112_1,atom_112_10).
first_bound_atom(bond2449,atom_112_1).
second_bound_atom(bond2449,atom_112_10).
single_bond(bond2449).
non_stereo_bond(bond2449).
either_ring_or_chain_topology(bond2449).
unmarked(bond2449).
has_binding_with(atom_112_1,atom_112_18).
first_bound_atom(bond2450,atom_112_1).
second_bound_atom(bond2450,atom_112_18).
single_bond(bond2450).
non_stereo_bond(bond2450).
either_ring_or_chain_topology(bond2450).
unmarked(bond2450).
has_binding_with(atom_112_1,atom_112_20).
first_bound_atom(bond2451,atom_112_1).
second_bound_atom(bond2451,atom_112_20).
single_bond(bond2451).
single_bond_up_stereochemistry(bond2451).
either_ring_or_chain_topology(bond2451).
unmarked(bond2451).
has_binding_with(atom_112_2,atom_112_3).
first_bound_atom(bond2452,atom_112_2).
second_bound_atom(bond2452,atom_112_3).
single_bond(bond2452).
non_stereo_bond(bond2452).
either_ring_or_chain_topology(bond2452).
unmarked(bond2452).
has_binding_with(atom_112_2,atom_112_16).
first_bound_atom(bond2453,atom_112_2).
second_bound_atom(bond2453,atom_112_16).
single_bond(bond2453).
non_stereo_bond(bond2453).
either_ring_or_chain_topology(bond2453).
unmarked(bond2453).
has_binding_with(atom_112_2,atom_112_23).
first_bound_atom(bond2454,atom_112_2).
second_bound_atom(bond2454,atom_112_23).
single_bond(bond2454).
single_bond_down_stereochemistry(bond2454).
either_ring_or_chain_topology(bond2454).
unmarked(bond2454).
has_binding_with(atom_112_3,atom_112_4).
first_bound_atom(bond2455,atom_112_3).
second_bound_atom(bond2455,atom_112_4).
single_bond(bond2455).
non_stereo_bond(bond2455).
either_ring_or_chain_topology(bond2455).
unmarked(bond2455).
has_binding_with(atom_112_3,atom_112_8).
first_bound_atom(bond2456,atom_112_3).
second_bound_atom(bond2456,atom_112_8).
single_bond(bond2456).
non_stereo_bond(bond2456).
either_ring_or_chain_topology(bond2456).
unmarked(bond2456).
has_binding_with(atom_112_3,atom_112_21).
first_bound_atom(bond2457,atom_112_3).
second_bound_atom(bond2457,atom_112_21).
single_bond(bond2457).
single_bond_up_stereochemistry(bond2457).
either_ring_or_chain_topology(bond2457).
unmarked(bond2457).
has_binding_with(atom_112_4,atom_112_5).
first_bound_atom(bond2458,atom_112_4).
second_bound_atom(bond2458,atom_112_5).
single_bond(bond2458).
non_stereo_bond(bond2458).
either_ring_or_chain_topology(bond2458).
unmarked(bond2458).
has_binding_with(atom_112_5,atom_112_6).
first_bound_atom(bond2459,atom_112_5).
second_bound_atom(bond2459,atom_112_6).
single_bond(bond2459).
non_stereo_bond(bond2459).
either_ring_or_chain_topology(bond2459).
unmarked(bond2459).
has_binding_with(atom_112_6,atom_112_7).
first_bound_atom(bond2460,atom_112_6).
second_bound_atom(bond2460,atom_112_7).
single_bond(bond2460).
non_stereo_bond(bond2460).
either_ring_or_chain_topology(bond2460).
unmarked(bond2460).
has_binding_with(atom_112_6,atom_112_15).
first_bound_atom(bond2461,atom_112_6).
second_bound_atom(bond2461,atom_112_15).
double_bond(bond2461).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2461).
either_ring_or_chain_topology(bond2461).
unmarked(bond2461).
has_binding_with(atom_112_7,atom_112_8).
first_bound_atom(bond2462,atom_112_7).
second_bound_atom(bond2462,atom_112_8).
single_bond(bond2462).
non_stereo_bond(bond2462).
either_ring_or_chain_topology(bond2462).
unmarked(bond2462).
has_binding_with(atom_112_7,atom_112_11).
first_bound_atom(bond2463,atom_112_7).
second_bound_atom(bond2463,atom_112_11).
single_bond(bond2463).
non_stereo_bond(bond2463).
either_ring_or_chain_topology(bond2463).
unmarked(bond2463).
has_binding_with(atom_112_7,atom_112_24).
first_bound_atom(bond2464,atom_112_7).
second_bound_atom(bond2464,atom_112_24).
single_bond(bond2464).
single_bond_up_stereochemistry(bond2464).
either_ring_or_chain_topology(bond2464).
unmarked(bond2464).
has_binding_with(atom_112_8,atom_112_9).
first_bound_atom(bond2465,atom_112_8).
second_bound_atom(bond2465,atom_112_9).
single_bond(bond2465).
non_stereo_bond(bond2465).
either_ring_or_chain_topology(bond2465).
unmarked(bond2465).
has_binding_with(atom_112_8,atom_112_22).
first_bound_atom(bond2466,atom_112_8).
second_bound_atom(bond2466,atom_112_22).
single_bond(bond2466).
single_bond_down_stereochemistry(bond2466).
either_ring_or_chain_topology(bond2466).
unmarked(bond2466).
has_binding_with(atom_112_9,atom_112_10).
first_bound_atom(bond2467,atom_112_9).
second_bound_atom(bond2467,atom_112_10).
single_bond(bond2467).
non_stereo_bond(bond2467).
either_ring_or_chain_topology(bond2467).
unmarked(bond2467).
has_binding_with(atom_112_9,atom_112_29).
first_bound_atom(bond2468,atom_112_9).
second_bound_atom(bond2468,atom_112_29).
single_bond(bond2468).
single_bond_up_stereochemistry(bond2468).
either_ring_or_chain_topology(bond2468).
unmarked(bond2468).
has_binding_with(atom_112_11,atom_112_12).
first_bound_atom(bond2469,atom_112_11).
second_bound_atom(bond2469,atom_112_12).
single_bond(bond2469).
non_stereo_bond(bond2469).
either_ring_or_chain_topology(bond2469).
unmarked(bond2469).
has_binding_with(atom_112_12,atom_112_13).
first_bound_atom(bond2470,atom_112_12).
second_bound_atom(bond2470,atom_112_13).
single_bond(bond2470).
non_stereo_bond(bond2470).
either_ring_or_chain_topology(bond2470).
unmarked(bond2470).
has_binding_with(atom_112_13,atom_112_14).
first_bound_atom(bond2471,atom_112_13).
second_bound_atom(bond2471,atom_112_14).
double_bond(bond2471).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2471).
either_ring_or_chain_topology(bond2471).
unmarked(bond2471).
has_binding_with(atom_112_13,atom_112_15).
first_bound_atom(bond2472,atom_112_13).
second_bound_atom(bond2472,atom_112_15).
single_bond(bond2472).
non_stereo_bond(bond2472).
either_ring_or_chain_topology(bond2472).
unmarked(bond2472).
has_binding_with(atom_112_16,atom_112_17).
first_bound_atom(bond2473,atom_112_16).
second_bound_atom(bond2473,atom_112_17).
single_bond(bond2473).
non_stereo_bond(bond2473).
either_ring_or_chain_topology(bond2473).
unmarked(bond2473).
has_binding_with(atom_112_17,atom_112_18).
first_bound_atom(bond2474,atom_112_17).
second_bound_atom(bond2474,atom_112_18).
single_bond(bond2474).
non_stereo_bond(bond2474).
either_ring_or_chain_topology(bond2474).
unmarked(bond2474).
has_binding_with(atom_112_18,atom_112_19).
first_bound_atom(bond2475,atom_112_18).
second_bound_atom(bond2475,atom_112_19).
single_bond(bond2475).
single_bond_up_stereochemistry(bond2475).
either_ring_or_chain_topology(bond2475).
unmarked(bond2475).
has_binding_with(atom_112_19,atom_112_25).
first_bound_atom(bond2476,atom_112_19).
second_bound_atom(bond2476,atom_112_25).
double_bond(bond2476).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2476).
either_ring_or_chain_topology(bond2476).
unmarked(bond2476).
has_binding_with(atom_112_19,atom_112_26).
first_bound_atom(bond2477,atom_112_19).
second_bound_atom(bond2477,atom_112_26).
single_bond(bond2477).
non_stereo_bond(bond2477).
either_ring_or_chain_topology(bond2477).
unmarked(bond2477).
has_binding_with(atom_112_20,atom_112_28).
first_bound_atom(bond2478,atom_112_20).
second_bound_atom(bond2478,atom_112_28).
double_bond(bond2478).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2478).
either_ring_or_chain_topology(bond2478).
unmarked(bond2478).
has_binding_with(atom_112_26,atom_112_27).
first_bound_atom(bond2479,atom_112_26).
second_bound_atom(bond2479,atom_112_27).
single_bond(bond2479).
non_stereo_bond(bond2479).
either_ring_or_chain_topology(bond2479).
unmarked(bond2479).
is_atom(atom_112_1).
atom_number(molecule112,atom_112_1,1).
atom_coordinate_x(atom_112_1,6.8450).
atom_coordinate_y(atom_112_1,-2.6728).
atom_coordinate_z(atom_112_1,0.0000).
atom_symbol(atom_112_1,c).
mass_difference(atom_112_1,0).
charge(atom_112_1,0).
atom_atom_mapping_number(atom_112_1,0).
is_atom(atom_112_2).
atom_number(molecule112,atom_112_2,2).
atom_coordinate_x(atom_112_2,6.8450).
atom_coordinate_y(atom_112_2,-3.9875).
atom_coordinate_z(atom_112_2,0.0000).
atom_symbol(atom_112_2,c).
mass_difference(atom_112_2,0).
charge(atom_112_2,0).
atom_atom_mapping_number(atom_112_2,0).
is_atom(atom_112_3).
atom_number(molecule112,atom_112_3,3).
atom_coordinate_x(atom_112_3,5.7042).
atom_coordinate_y(atom_112_3,-4.6503).
atom_coordinate_z(atom_112_3,0.0000).
atom_symbol(atom_112_3,c).
mass_difference(atom_112_3,0).
charge(atom_112_3,0).
atom_atom_mapping_number(atom_112_3,0).
is_atom(atom_112_4).
atom_number(molecule112,atom_112_4,4).
atom_coordinate_x(atom_112_4,5.7042).
atom_coordinate_y(atom_112_4,-5.9650).
atom_coordinate_z(atom_112_4,0.0000).
atom_symbol(atom_112_4,c).
mass_difference(atom_112_4,0).
charge(atom_112_4,0).
atom_atom_mapping_number(atom_112_4,0).
is_atom(atom_112_5).
atom_number(molecule112,atom_112_5,5).
atom_coordinate_x(atom_112_5,4.5634).
atom_coordinate_y(atom_112_5,-6.6277).
atom_coordinate_z(atom_112_5,0.0000).
atom_symbol(atom_112_5,c).
mass_difference(atom_112_5,0).
charge(atom_112_5,0).
atom_atom_mapping_number(atom_112_5,0).
is_atom(atom_112_6).
atom_number(molecule112,atom_112_6,6).
atom_coordinate_x(atom_112_6,3.4225).
atom_coordinate_y(atom_112_6,-5.9650).
atom_coordinate_z(atom_112_6,0.0000).
atom_symbol(atom_112_6,c).
mass_difference(atom_112_6,0).
charge(atom_112_6,0).
atom_atom_mapping_number(atom_112_6,0).
is_atom(atom_112_7).
atom_number(molecule112,atom_112_7,7).
atom_coordinate_x(atom_112_7,3.4225).
atom_coordinate_y(atom_112_7,-4.6503).
atom_coordinate_z(atom_112_7,0.0000).
atom_symbol(atom_112_7,c).
mass_difference(atom_112_7,0).
charge(atom_112_7,0).
atom_atom_mapping_number(atom_112_7,0).
is_atom(atom_112_8).
atom_number(molecule112,atom_112_8,8).
atom_coordinate_x(atom_112_8,4.5634).
atom_coordinate_y(atom_112_8,-3.9875).
atom_coordinate_z(atom_112_8,0.0000).
atom_symbol(atom_112_8,c).
mass_difference(atom_112_8,0).
charge(atom_112_8,0).
atom_atom_mapping_number(atom_112_8,0).
is_atom(atom_112_9).
atom_number(molecule112,atom_112_9,9).
atom_coordinate_x(atom_112_9,4.5634).
atom_coordinate_y(atom_112_9,-2.6728).
atom_coordinate_z(atom_112_9,0.0000).
atom_symbol(atom_112_9,c).
mass_difference(atom_112_9,0).
charge(atom_112_9,0).
atom_atom_mapping_number(atom_112_9,0).
is_atom(atom_112_10).
atom_number(molecule112,atom_112_10,10).
atom_coordinate_x(atom_112_10,5.7042).
atom_coordinate_y(atom_112_10,-2.0209).
atom_coordinate_z(atom_112_10,0.0000).
atom_symbol(atom_112_10,c).
mass_difference(atom_112_10,0).
charge(atom_112_10,0).
atom_atom_mapping_number(atom_112_10,0).
is_atom(atom_112_11).
atom_number(molecule112,atom_112_11,11).
atom_coordinate_x(atom_112_11,2.2817).
atom_coordinate_y(atom_112_11,-3.9875).
atom_coordinate_z(atom_112_11,0.0000).
atom_symbol(atom_112_11,c).
mass_difference(atom_112_11,0).
charge(atom_112_11,0).
atom_atom_mapping_number(atom_112_11,0).
is_atom(atom_112_12).
atom_number(molecule112,atom_112_12,12).
atom_coordinate_x(atom_112_12,1.1408).
atom_coordinate_y(atom_112_12,-4.6503).
atom_coordinate_z(atom_112_12,0.0000).
atom_symbol(atom_112_12,c).
mass_difference(atom_112_12,0).
charge(atom_112_12,0).
atom_atom_mapping_number(atom_112_12,0).
is_atom(atom_112_13).
atom_number(molecule112,atom_112_13,13).
atom_coordinate_x(atom_112_13,1.1408).
atom_coordinate_y(atom_112_13,-5.9650).
atom_coordinate_z(atom_112_13,0.0000).
atom_symbol(atom_112_13,c).
mass_difference(atom_112_13,0).
charge(atom_112_13,0).
atom_atom_mapping_number(atom_112_13,0).
is_atom(atom_112_14).
atom_number(molecule112,atom_112_14,14).
atom_coordinate_x(atom_112_14,0.0000).
atom_coordinate_y(atom_112_14,-6.6277).
atom_coordinate_z(atom_112_14,0.0000).
atom_symbol(atom_112_14,o).
mass_difference(atom_112_14,0).
charge(atom_112_14,0).
atom_atom_mapping_number(atom_112_14,0).
is_atom(atom_112_15).
atom_number(molecule112,atom_112_15,15).
atom_coordinate_x(atom_112_15,2.2817).
atom_coordinate_y(atom_112_15,-6.6277).
atom_coordinate_z(atom_112_15,0.0000).
atom_symbol(atom_112_15,c).
mass_difference(atom_112_15,0).
charge(atom_112_15,0).
atom_atom_mapping_number(atom_112_15,0).
is_atom(atom_112_16).
atom_number(molecule112,atom_112_16,16).
atom_coordinate_x(atom_112_16,8.1054).
atom_coordinate_y(atom_112_16,-4.4004).
atom_coordinate_z(atom_112_16,0.0000).
atom_symbol(atom_112_16,c).
mass_difference(atom_112_16,0).
charge(atom_112_16,0).
atom_atom_mapping_number(atom_112_16,0).
is_atom(atom_112_17).
atom_number(molecule112,atom_112_17,17).
atom_coordinate_x(atom_112_17,8.8768).
atom_coordinate_y(atom_112_17,-3.3356).
atom_coordinate_z(atom_112_17,0.0000).
atom_symbol(atom_112_17,c).
mass_difference(atom_112_17,0).
charge(atom_112_17,0).
atom_atom_mapping_number(atom_112_17,0).
is_atom(atom_112_18).
atom_number(molecule112,atom_112_18,18).
atom_coordinate_x(atom_112_18,8.1054).
atom_coordinate_y(atom_112_18,-2.2708).
atom_coordinate_z(atom_112_18,0.0000).
atom_symbol(atom_112_18,c).
mass_difference(atom_112_18,0).
charge(atom_112_18,0).
atom_atom_mapping_number(atom_112_18,0).
is_atom(atom_112_19).
atom_number(molecule112,atom_112_19,19).
atom_coordinate_x(atom_112_19,8.5074).
atom_coordinate_y(atom_112_19,-1.0105).
atom_coordinate_z(atom_112_19,0.0000).
atom_symbol(atom_112_19,c).
mass_difference(atom_112_19,0).
charge(atom_112_19,0).
atom_atom_mapping_number(atom_112_19,0).
is_atom(atom_112_20).
atom_number(molecule112,atom_112_20,20).
atom_coordinate_x(atom_112_20,6.8559).
atom_coordinate_y(atom_112_20,-1.2930).
atom_coordinate_z(atom_112_20,0.0000).
atom_symbol(atom_112_20,c).
mass_difference(atom_112_20,0).
charge(atom_112_20,0).
atom_atom_mapping_number(atom_112_20,0).
is_atom(atom_112_21).
atom_number(molecule112,atom_112_21,21).
atom_coordinate_x(atom_112_21,5.7042).
atom_coordinate_y(atom_112_21,-3.4660).
atom_coordinate_z(atom_112_21,0.0000).
atom_symbol(atom_112_21,h).
mass_difference(atom_112_21,0).
charge(atom_112_21,0).
atom_atom_mapping_number(atom_112_21,0).
is_atom(atom_112_22).
atom_number(molecule112,atom_112_22,22).
atom_coordinate_x(atom_112_22,4.5634).
atom_coordinate_y(atom_112_22,-5.3565).
atom_coordinate_z(atom_112_22,0.0000).
atom_symbol(atom_112_22,h).
mass_difference(atom_112_22,0).
charge(atom_112_22,0).
atom_atom_mapping_number(atom_112_22,0).
is_atom(atom_112_23).
atom_number(molecule112,atom_112_23,23).
atom_coordinate_x(atom_112_23,6.9102).
atom_coordinate_y(atom_112_23,-5.3565).
atom_coordinate_z(atom_112_23,0.0000).
atom_symbol(atom_112_23,h).
mass_difference(atom_112_23,0).
charge(atom_112_23,0).
atom_atom_mapping_number(atom_112_23,0).
is_atom(atom_112_24).
atom_number(molecule112,atom_112_24,24).
atom_coordinate_x(atom_112_24,3.3682).
atom_coordinate_y(atom_112_24,-3.0314).
atom_coordinate_z(atom_112_24,0.0000).
atom_symbol(atom_112_24,c).
mass_difference(atom_112_24,0).
charge(atom_112_24,0).
atom_atom_mapping_number(atom_112_24,0).
is_atom(atom_112_25).
atom_number(molecule112,atom_112_25,25).
atom_coordinate_x(atom_112_25,8.0728).
atom_coordinate_y(atom_112_25,0.0000).
atom_coordinate_z(atom_112_25,0.0000).
atom_symbol(atom_112_25,o).
mass_difference(atom_112_25,0).
charge(atom_112_25,0).
atom_atom_mapping_number(atom_112_25,0).
is_atom(atom_112_26).
atom_number(molecule112,atom_112_26,26).
atom_coordinate_x(atom_112_26,9.8764).
atom_coordinate_y(atom_112_26,-1.0105).
atom_coordinate_z(atom_112_26,0.0000).
atom_symbol(atom_112_26,c).
mass_difference(atom_112_26,0).
charge(atom_112_26,0).
atom_atom_mapping_number(atom_112_26,0).
is_atom(atom_112_27).
atom_number(molecule112,atom_112_27,27).
atom_coordinate_x(atom_112_27,10.8651).
atom_coordinate_y(atom_112_27,-2.1513).
atom_coordinate_z(atom_112_27,0.0000).
atom_symbol(atom_112_27,o).
mass_difference(atom_112_27,0).
charge(atom_112_27,0).
atom_atom_mapping_number(atom_112_27,0).
is_atom(atom_112_28).
atom_number(molecule112,atom_112_28,28).
atom_coordinate_x(atom_112_28,5.8020).
atom_coordinate_y(atom_112_28,-0.2934).
atom_coordinate_z(atom_112_28,0.0000).
atom_symbol(atom_112_28,o).
mass_difference(atom_112_28,0).
charge(atom_112_28,0).
atom_atom_mapping_number(atom_112_28,0).
is_atom(atom_112_29).
atom_number(molecule112,atom_112_29,29).
atom_coordinate_x(atom_112_29,3.6616).
atom_coordinate_y(atom_112_29,-1.8688).
atom_coordinate_z(atom_112_29,0.0000).
atom_symbol(atom_112_29,o).
mass_difference(atom_112_29,0).
charge(atom_112_29,0).
atom_atom_mapping_number(atom_112_29,0).
dsstox_rid(molecule112,22419).
dsstox_cid(molecule112,2419).
dsstox_generic_sid(molecule112,22419).
% const44c9fea977e2ca95e38bf9e16f7aa9cb02a35b1b773d7dedda838399 --> 112_NCTRER_v4b
dsstox_fileid(molecule112,const44c9fea977e2ca95e38bf9e16f7aa9cb02a35b1b773d7dedda838399).
structure_formula(molecule112,c21h28o5).
structure_molecularweight(molecule112,360.444).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule112,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule112,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule112,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule112,aldosterone).
% constd9ba4639fd3cb89ada085961eaf754fb7aef67bb51824abb8f34b2cc --> 52-39-1
testsubstance_casrn(molecule112,constd9ba4639fd3cb89ada085961eaf754fb7aef67bb51824abb8f34b2cc).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule112,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const161800c511ca75f9d14160db0a8b5a0a69d55ea953406070ae1a0046 --> stereochem, tautomers
chemicalnote(molecule112,const161800c511ca75f9d14160db0a8b5a0a69d55ea953406070ae1a0046).
% const7a66a74141c63becbc19b5a1d427391eb685ee81e91d32b844840314 --> (11beta)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al
structure_chemicalname_iupac(molecule112,const7a66a74141c63becbc19b5a1d427391eb685ee81e91d32b844840314).
% constd95df17a0cabaeb626d4e4847381b942e05ae44943c78b6b805ab06d --> [C@]12([C@]([C@@]3(CCC4[C@@]([C@@]([C@H](C1)O)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)CO)[H])C=O
structure_smiles(molecule112,constd95df17a0cabaeb626d4e4847381b942e05ae44943c78b6b805ab06d).
% constd95df17a0cabaeb626d4e4847381b942e05ae44943c78b6b805ab06d --> [C@]12([C@]([C@@]3(CCC4[C@@]([C@@]([C@H](C1)O)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)CO)[H])C=O
structure_parent_smiles(molecule112,constd95df17a0cabaeb626d4e4847381b942e05ae44943c78b6b805ab06d).
% const46f515b93d68b0470a986eeb4d33128b62d68c6bfba7eb20cd898dca --> InChI=1/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
structure_inchi(molecule112,const46f515b93d68b0470a986eeb4d33128b62d68c6bfba7eb20cd898dca).
% consta471d01fc0946b3114ef5028ce4d4a87f0eb2015665171909ad9c80f --> PQSUYGKTWSAVDQ-ZVIOFETBBV
structure_inchikey(molecule112,consta471d01fc0946b3114ef5028ce4d4a87f0eb2015665171909ad9c80f).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule112,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule112,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule112,rat).
% constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430 --> Steroids Without aromatic A ring
chemclass_erb(molecule112,constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430).
er_rba(molecule112,0).
log_er_rba(molecule112,-10000).
mean_er_rba_chemclass(molecule112,1.24).
f1_ring(molecule112,1).
f2_aromaticring(molecule112,0).
f3_phenolicring(molecule112,0).
f4_heteroatom(molecule112,1).
f5_phenol3nphenyl(molecule112,0).
f6_otherkeyfeatures(molecule112,1).
logp(molecule112,0.5).
number_of_atoms(molecule113,11).
number_of_bonds(molecule113,11).
number_of_atom_lists(molecule113,0).
has_binding_with(atom_113_1,atom_113_2).
first_bound_atom(bond2480,atom_113_1).
second_bound_atom(bond2480,atom_113_2).
single_bond(bond2480).
non_stereo_bond(bond2480).
either_ring_or_chain_topology(bond2480).
unmarked(bond2480).
has_binding_with(atom_113_2,atom_113_3).
first_bound_atom(bond2481,atom_113_2).
second_bound_atom(bond2481,atom_113_3).
single_bond(bond2481).
non_stereo_bond(bond2481).
either_ring_or_chain_topology(bond2481).
unmarked(bond2481).
has_binding_with(atom_113_3,atom_113_4).
first_bound_atom(bond2482,atom_113_3).
second_bound_atom(bond2482,atom_113_4).
single_bond(bond2482).
non_stereo_bond(bond2482).
either_ring_or_chain_topology(bond2482).
unmarked(bond2482).
has_binding_with(atom_113_4,atom_113_5).
first_bound_atom(bond2483,atom_113_4).
second_bound_atom(bond2483,atom_113_5).
double_bond(bond2483).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2483).
either_ring_or_chain_topology(bond2483).
unmarked(bond2483).
has_binding_with(atom_113_4,atom_113_11).
first_bound_atom(bond2484,atom_113_4).
second_bound_atom(bond2484,atom_113_11).
single_bond(bond2484).
non_stereo_bond(bond2484).
either_ring_or_chain_topology(bond2484).
unmarked(bond2484).
has_binding_with(atom_113_5,atom_113_6).
first_bound_atom(bond2485,atom_113_5).
second_bound_atom(bond2485,atom_113_6).
single_bond(bond2485).
non_stereo_bond(bond2485).
either_ring_or_chain_topology(bond2485).
unmarked(bond2485).
has_binding_with(atom_113_6,atom_113_7).
first_bound_atom(bond2486,atom_113_6).
second_bound_atom(bond2486,atom_113_7).
single_bond(bond2486).
non_stereo_bond(bond2486).
either_ring_or_chain_topology(bond2486).
unmarked(bond2486).
has_binding_with(atom_113_6,atom_113_8).
first_bound_atom(bond2487,atom_113_6).
second_bound_atom(bond2487,atom_113_8).
double_bond(bond2487).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2487).
either_ring_or_chain_topology(bond2487).
unmarked(bond2487).
has_binding_with(atom_113_8,atom_113_9).
first_bound_atom(bond2488,atom_113_8).
second_bound_atom(bond2488,atom_113_9).
single_bond(bond2488).
non_stereo_bond(bond2488).
either_ring_or_chain_topology(bond2488).
unmarked(bond2488).
has_binding_with(atom_113_8,atom_113_10).
first_bound_atom(bond2489,atom_113_8).
second_bound_atom(bond2489,atom_113_10).
single_bond(bond2489).
non_stereo_bond(bond2489).
either_ring_or_chain_topology(bond2489).
unmarked(bond2489).
has_binding_with(atom_113_10,atom_113_11).
first_bound_atom(bond2490,atom_113_10).
second_bound_atom(bond2490,atom_113_11).
double_bond(bond2490).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2490).
either_ring_or_chain_topology(bond2490).
unmarked(bond2490).
is_atom(atom_113_1).
atom_number(molecule113,atom_113_1,1).
atom_coordinate_x(atom_113_1,6.9106).
atom_coordinate_y(atom_113_1,-2.6606).
atom_coordinate_z(atom_113_1,0.0000).
atom_symbol(atom_113_1,n).
mass_difference(atom_113_1,0).
charge(atom_113_1,0).
atom_atom_mapping_number(atom_113_1,0).
is_atom(atom_113_2).
atom_number(molecule113,atom_113_2,2).
atom_coordinate_x(atom_113_2,5.7565).
atom_coordinate_y(atom_113_2,-1.9972).
atom_coordinate_z(atom_113_2,0.0000).
atom_symbol(atom_113_2,c).
mass_difference(atom_113_2,0).
charge(atom_113_2,0).
atom_atom_mapping_number(atom_113_2,0).
is_atom(atom_113_3).
atom_number(molecule113,atom_113_3,3).
atom_coordinate_x(atom_113_3,4.6094).
atom_coordinate_y(atom_113_3,-2.6606).
atom_coordinate_z(atom_113_3,0.0000).
atom_symbol(atom_113_3,c).
mass_difference(atom_113_3,0).
charge(atom_113_3,0).
atom_atom_mapping_number(atom_113_3,0).
is_atom(atom_113_4).
atom_number(molecule113,atom_113_4,4).
atom_coordinate_x(atom_113_4,3.4553).
atom_coordinate_y(atom_113_4,-1.9972).
atom_coordinate_z(atom_113_4,0.0000).
atom_symbol(atom_113_4,c).
mass_difference(atom_113_4,0).
charge(atom_113_4,0).
atom_atom_mapping_number(atom_113_4,0).
is_atom(atom_113_5).
atom_number(molecule113,atom_113_5,5).
atom_coordinate_x(atom_113_5,2.3012).
atom_coordinate_y(atom_113_5,-2.6606).
atom_coordinate_z(atom_113_5,0.0000).
atom_symbol(atom_113_5,c).
mass_difference(atom_113_5,0).
charge(atom_113_5,0).
atom_atom_mapping_number(atom_113_5,0).
is_atom(atom_113_6).
atom_number(molecule113,atom_113_6,6).
atom_coordinate_x(atom_113_6,1.1541).
atom_coordinate_y(atom_113_6,-1.9972).
atom_coordinate_z(atom_113_6,0.0000).
atom_symbol(atom_113_6,c).
mass_difference(atom_113_6,0).
charge(atom_113_6,0).
atom_atom_mapping_number(atom_113_6,0).
is_atom(atom_113_7).
atom_number(molecule113,atom_113_7,7).
atom_coordinate_x(atom_113_7,0.0000).
atom_coordinate_y(atom_113_7,-2.6606).
atom_coordinate_z(atom_113_7,0.0000).
atom_symbol(atom_113_7,o).
mass_difference(atom_113_7,0).
charge(atom_113_7,0).
atom_atom_mapping_number(atom_113_7,0).
is_atom(atom_113_8).
atom_number(molecule113,atom_113_8,8).
atom_coordinate_x(atom_113_8,1.1541).
atom_coordinate_y(atom_113_8,-0.6634).
atom_coordinate_z(atom_113_8,0.0000).
atom_symbol(atom_113_8,c).
mass_difference(atom_113_8,0).
charge(atom_113_8,0).
atom_atom_mapping_number(atom_113_8,0).
is_atom(atom_113_9).
atom_number(molecule113,atom_113_9,9).
atom_coordinate_x(atom_113_9,0.0000).
atom_coordinate_y(atom_113_9,0.0000).
atom_coordinate_z(atom_113_9,0.0000).
atom_symbol(atom_113_9,o).
mass_difference(atom_113_9,0).
charge(atom_113_9,0).
atom_atom_mapping_number(atom_113_9,0).
is_atom(atom_113_10).
atom_number(molecule113,atom_113_10,10).
atom_coordinate_x(atom_113_10,2.3012).
atom_coordinate_y(atom_113_10,0.0000).
atom_coordinate_z(atom_113_10,0.0000).
atom_symbol(atom_113_10,c).
mass_difference(atom_113_10,0).
charge(atom_113_10,0).
atom_atom_mapping_number(atom_113_10,0).
is_atom(atom_113_11).
atom_number(molecule113,atom_113_11,11).
atom_coordinate_x(atom_113_11,3.4553).
atom_coordinate_y(atom_113_11,-0.6634).
atom_coordinate_z(atom_113_11,0.0000).
atom_symbol(atom_113_11,c).
mass_difference(atom_113_11,0).
charge(atom_113_11,0).
atom_atom_mapping_number(atom_113_11,0).
dsstox_rid(molecule113,22420).
dsstox_cid(molecule113,2420).
dsstox_generic_sid(molecule113,22420).
% const3ca166114b6680beee0e0a4f087a25cee795a66471211a9590ed59ff --> 113_NCTRER_v4b
dsstox_fileid(molecule113,const3ca166114b6680beee0e0a4f087a25cee795a66471211a9590ed59ff).
structure_formula(molecule113,c8h11no2).
structure_molecularweight(molecule113,153.1784).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule113,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule113,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule113,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule113,dopamine).
% const5590ff9a86a9bdfcf38e4b36cbac681d0f1496a7dae1c860f155ba5e --> 51-61-6
testsubstance_casrn(molecule113,const5590ff9a86a9bdfcf38e4b36cbac681d0f1496a7dae1c860f155ba5e).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule113,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% consta68d15140da9508c89dada3dc4a0d5ed99daaaec5fbe5f13da5f3273 --> 4-(2-aminoethyl)benzene-1,2-diol
structure_chemicalname_iupac(molecule113,consta68d15140da9508c89dada3dc4a0d5ed99daaaec5fbe5f13da5f3273).
% constac0eac28b10be2d2de0186b1ca56b6e875253d0f087ebd8b086b1c29 --> NCCC1=CC(O)=C(O)C=C1
structure_smiles(molecule113,constac0eac28b10be2d2de0186b1ca56b6e875253d0f087ebd8b086b1c29).
% constac0eac28b10be2d2de0186b1ca56b6e875253d0f087ebd8b086b1c29 --> NCCC1=CC(O)=C(O)C=C1
structure_parent_smiles(molecule113,constac0eac28b10be2d2de0186b1ca56b6e875253d0f087ebd8b086b1c29).
% const355d60b75dc912dda5e4fd717c0ef641fac481484ef48df7b55ffa98 --> InChI=1/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
structure_inchi(molecule113,const355d60b75dc912dda5e4fd717c0ef641fac481484ef48df7b55ffa98).
% const84fc3d93bb341080729c1733ef96cab45ebd077228518b14415f27f8 --> VYFYYTLLBUKUHU-UHFFFAOYAA
structure_inchikey(molecule113,const84fc3d93bb341080729c1733ef96cab45ebd077228518b14415f27f8).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule113,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule113,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule113,rat).
chemclass_erb(molecule113,misc).
er_rba(molecule113,0).
log_er_rba(molecule113,-10000).
f1_ring(molecule113,1).
f2_aromaticring(molecule113,1).
f3_phenolicring(molecule113,1).
f4_heteroatom(molecule113,0).
f5_phenol3nphenyl(molecule113,0).
f6_otherkeyfeatures(molecule113,0).
logp(molecule113,0.38).
number_of_atoms(molecule114,17).
number_of_bonds(molecule114,18).
number_of_atom_lists(molecule114,0).
has_binding_with(atom_114_1,atom_114_2).
first_bound_atom(bond2491,atom_114_1).
second_bound_atom(bond2491,atom_114_2).
double_bond(bond2491).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2491).
either_ring_or_chain_topology(bond2491).
unmarked(bond2491).
has_binding_with(atom_114_2,atom_114_3).
first_bound_atom(bond2492,atom_114_2).
second_bound_atom(bond2492,atom_114_3).
single_bond(bond2492).
non_stereo_bond(bond2492).
either_ring_or_chain_topology(bond2492).
unmarked(bond2492).
has_binding_with(atom_114_2,atom_114_4).
first_bound_atom(bond2493,atom_114_2).
second_bound_atom(bond2493,atom_114_4).
single_bond(bond2493).
non_stereo_bond(bond2493).
either_ring_or_chain_topology(bond2493).
unmarked(bond2493).
has_binding_with(atom_114_4,atom_114_5).
first_bound_atom(bond2494,atom_114_4).
second_bound_atom(bond2494,atom_114_5).
single_bond(bond2494).
non_stereo_bond(bond2494).
either_ring_or_chain_topology(bond2494).
unmarked(bond2494).
has_binding_with(atom_114_5,atom_114_6).
first_bound_atom(bond2495,atom_114_5).
second_bound_atom(bond2495,atom_114_6).
single_bond(bond2495).
non_stereo_bond(bond2495).
either_ring_or_chain_topology(bond2495).
unmarked(bond2495).
has_binding_with(atom_114_6,atom_114_7).
first_bound_atom(bond2496,atom_114_6).
second_bound_atom(bond2496,atom_114_7).
single_bond(bond2496).
non_stereo_bond(bond2496).
either_ring_or_chain_topology(bond2496).
unmarked(bond2496).
has_binding_with(atom_114_7,atom_114_8).
first_bound_atom(bond2497,atom_114_7).
second_bound_atom(bond2497,atom_114_8).
double_bond(bond2497).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2497).
either_ring_or_chain_topology(bond2497).
unmarked(bond2497).
has_binding_with(atom_114_7,atom_114_11).
first_bound_atom(bond2498,atom_114_7).
second_bound_atom(bond2498,atom_114_11).
single_bond(bond2498).
non_stereo_bond(bond2498).
either_ring_or_chain_topology(bond2498).
unmarked(bond2498).
has_binding_with(atom_114_8,atom_114_9).
first_bound_atom(bond2499,atom_114_8).
second_bound_atom(bond2499,atom_114_9).
single_bond(bond2499).
non_stereo_bond(bond2499).
either_ring_or_chain_topology(bond2499).
unmarked(bond2499).
has_binding_with(atom_114_9,atom_114_10).
first_bound_atom(bond2500,atom_114_9).
second_bound_atom(bond2500,atom_114_10).
single_bond(bond2500).
non_stereo_bond(bond2500).
either_ring_or_chain_topology(bond2500).
unmarked(bond2500).
has_binding_with(atom_114_10,atom_114_11).
first_bound_atom(bond2501,atom_114_10).
second_bound_atom(bond2501,atom_114_11).
double_bond(bond2501).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2501).
either_ring_or_chain_topology(bond2501).
unmarked(bond2501).
has_binding_with(atom_114_10,atom_114_17).
first_bound_atom(bond2502,atom_114_10).
second_bound_atom(bond2502,atom_114_17).
single_bond(bond2502).
non_stereo_bond(bond2502).
either_ring_or_chain_topology(bond2502).
unmarked(bond2502).
has_binding_with(atom_114_11,atom_114_12).
first_bound_atom(bond2503,atom_114_11).
second_bound_atom(bond2503,atom_114_12).
single_bond(bond2503).
non_stereo_bond(bond2503).
either_ring_or_chain_topology(bond2503).
unmarked(bond2503).
has_binding_with(atom_114_12,atom_114_13).
first_bound_atom(bond2504,atom_114_12).
second_bound_atom(bond2504,atom_114_13).
double_bond(bond2504).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2504).
either_ring_or_chain_topology(bond2504).
unmarked(bond2504).
has_binding_with(atom_114_13,atom_114_14).
first_bound_atom(bond2505,atom_114_13).
second_bound_atom(bond2505,atom_114_14).
single_bond(bond2505).
non_stereo_bond(bond2505).
either_ring_or_chain_topology(bond2505).
unmarked(bond2505).
has_binding_with(atom_114_13,atom_114_16).
first_bound_atom(bond2506,atom_114_13).
second_bound_atom(bond2506,atom_114_16).
single_bond(bond2506).
non_stereo_bond(bond2506).
either_ring_or_chain_topology(bond2506).
unmarked(bond2506).
has_binding_with(atom_114_14,atom_114_15).
first_bound_atom(bond2507,atom_114_14).
second_bound_atom(bond2507,atom_114_15).
single_bond(bond2507).
non_stereo_bond(bond2507).
either_ring_or_chain_topology(bond2507).
unmarked(bond2507).
has_binding_with(atom_114_16,atom_114_17).
first_bound_atom(bond2508,atom_114_16).
second_bound_atom(bond2508,atom_114_17).
double_bond(bond2508).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2508).
either_ring_or_chain_topology(bond2508).
unmarked(bond2508).
is_atom(atom_114_1).
atom_number(molecule114,atom_114_1,1).
atom_coordinate_x(atom_114_1,10.1143).
atom_coordinate_y(atom_114_1,-1.6607).
atom_coordinate_z(atom_114_1,0.0000).
atom_symbol(atom_114_1,o).
mass_difference(atom_114_1,0).
charge(atom_114_1,0).
atom_atom_mapping_number(atom_114_1,0).
is_atom(atom_114_2).
atom_number(molecule114,atom_114_2,2).
atom_coordinate_x(atom_114_2,9.7715).
atom_coordinate_y(atom_114_2,-2.9357).
atom_coordinate_z(atom_114_2,0.0000).
atom_symbol(atom_114_2,c).
mass_difference(atom_114_2,0).
charge(atom_114_2,0).
atom_atom_mapping_number(atom_114_2,0).
is_atom(atom_114_3).
atom_number(molecule114,atom_114_3,3).
atom_coordinate_x(atom_114_3,10.7143).
atom_coordinate_y(atom_114_3,-3.8786).
atom_coordinate_z(atom_114_3,0.0000).
atom_symbol(atom_114_3,c).
mass_difference(atom_114_3,0).
charge(atom_114_3,0).
atom_atom_mapping_number(atom_114_3,0).
is_atom(atom_114_4).
atom_number(molecule114,atom_114_4,4).
atom_coordinate_x(atom_114_4,8.4858).
atom_coordinate_y(atom_114_4,-3.2893).
atom_coordinate_z(atom_114_4,0.0000).
atom_symbol(atom_114_4,n).
mass_difference(atom_114_4,0).
charge(atom_114_4,0).
atom_atom_mapping_number(atom_114_4,0).
is_atom(atom_114_5).
atom_number(molecule114,atom_114_5,5).
atom_coordinate_x(atom_114_5,7.5429).
atom_coordinate_y(atom_114_5,-2.3464).
atom_coordinate_z(atom_114_5,0.0000).
atom_symbol(atom_114_5,c).
mass_difference(atom_114_5,0).
charge(atom_114_5,0).
atom_atom_mapping_number(atom_114_5,0).
is_atom(atom_114_6).
atom_number(molecule114,atom_114_6,6).
atom_coordinate_x(atom_114_6,6.2786).
atom_coordinate_y(atom_114_6,-2.7536).
atom_coordinate_z(atom_114_6,0.0000).
atom_symbol(atom_114_6,c).
mass_difference(atom_114_6,0).
charge(atom_114_6,0).
atom_atom_mapping_number(atom_114_6,0).
is_atom(atom_114_7).
atom_number(molecule114,atom_114_7,7).
atom_coordinate_x(atom_114_7,5.2929).
atom_coordinate_y(atom_114_7,-1.8643).
atom_coordinate_z(atom_114_7,0.0000).
atom_symbol(atom_114_7,c).
mass_difference(atom_114_7,0).
charge(atom_114_7,0).
atom_atom_mapping_number(atom_114_7,0).
is_atom(atom_114_8).
atom_number(molecule114,atom_114_8,8).
atom_coordinate_x(atom_114_8,5.4322).
atom_coordinate_y(atom_114_8,-0.5464).
atom_coordinate_z(atom_114_8,0.0000).
atom_symbol(atom_114_8,c).
mass_difference(atom_114_8,0).
charge(atom_114_8,0).
atom_atom_mapping_number(atom_114_8,0).
is_atom(atom_114_9).
atom_number(molecule114,atom_114_9,9).
atom_coordinate_x(atom_114_9,4.2214).
atom_coordinate_y(atom_114_9,0.0000).
atom_coordinate_z(atom_114_9,0.0000).
atom_symbol(atom_114_9,n).
mass_difference(atom_114_9,0).
charge(atom_114_9,0).
atom_atom_mapping_number(atom_114_9,0).
is_atom(atom_114_10).
atom_number(molecule114,atom_114_10,10).
atom_coordinate_x(atom_114_10,3.3214).
atom_coordinate_y(atom_114_10,-0.9857).
atom_coordinate_z(atom_114_10,0.0000).
atom_symbol(atom_114_10,c).
mass_difference(atom_114_10,0).
charge(atom_114_10,0).
atom_atom_mapping_number(atom_114_10,0).
is_atom(atom_114_11).
atom_number(molecule114,atom_114_11,11).
atom_coordinate_x(atom_114_11,3.9964).
atom_coordinate_y(atom_114_11,-2.1429).
atom_coordinate_z(atom_114_11,0.0000).
atom_symbol(atom_114_11,c).
mass_difference(atom_114_11,0).
charge(atom_114_11,0).
atom_atom_mapping_number(atom_114_11,0).
is_atom(atom_114_12).
atom_number(molecule114,atom_114_12,12).
atom_coordinate_x(atom_114_12,3.3214).
atom_coordinate_y(atom_114_12,-3.2893).
atom_coordinate_z(atom_114_12,0.0000).
atom_symbol(atom_114_12,c).
mass_difference(atom_114_12,0).
charge(atom_114_12,0).
atom_atom_mapping_number(atom_114_12,0).
is_atom(atom_114_13).
atom_number(molecule114,atom_114_13,13).
atom_coordinate_x(atom_114_13,1.9929).
atom_coordinate_y(atom_114_13,-3.2893).
atom_coordinate_z(atom_114_13,0.0000).
atom_symbol(atom_114_13,c).
mass_difference(atom_114_13,0).
charge(atom_114_13,0).
atom_atom_mapping_number(atom_114_13,0).
is_atom(atom_114_14).
atom_number(molecule114,atom_114_14,14).
atom_coordinate_x(atom_114_14,1.3286).
atom_coordinate_y(atom_114_14,-4.4465).
atom_coordinate_z(atom_114_14,0.0000).
atom_symbol(atom_114_14,o).
mass_difference(atom_114_14,0).
charge(atom_114_14,0).
atom_atom_mapping_number(atom_114_14,0).
is_atom(atom_114_15).
atom_number(molecule114,atom_114_15,15).
atom_coordinate_x(atom_114_15,0.0000).
atom_coordinate_y(atom_114_15,-4.4465).
atom_coordinate_z(atom_114_15,0.0000).
atom_symbol(atom_114_15,c).
mass_difference(atom_114_15,0).
charge(atom_114_15,0).
atom_atom_mapping_number(atom_114_15,0).
is_atom(atom_114_16).
atom_number(molecule114,atom_114_16,16).
atom_coordinate_x(atom_114_16,1.3286).
atom_coordinate_y(atom_114_16,-2.1429).
atom_coordinate_z(atom_114_16,0.0000).
atom_symbol(atom_114_16,c).
mass_difference(atom_114_16,0).
charge(atom_114_16,0).
atom_atom_mapping_number(atom_114_16,0).
is_atom(atom_114_17).
atom_number(molecule114,atom_114_17,17).
atom_coordinate_x(atom_114_17,1.9929).
atom_coordinate_y(atom_114_17,-0.9857).
atom_coordinate_z(atom_114_17,0.0000).
atom_symbol(atom_114_17,c).
mass_difference(atom_114_17,0).
charge(atom_114_17,0).
atom_atom_mapping_number(atom_114_17,0).
dsstox_rid(molecule114,22421).
dsstox_cid(molecule114,2421).
dsstox_generic_sid(molecule114,22421).
% constc91dc68a5de757bf8c09e7fa8708b5c8eeaec513f5dabc1531ac24cd --> 114_NCTRER_v4b
dsstox_fileid(molecule114,constc91dc68a5de757bf8c09e7fa8708b5c8eeaec513f5dabc1531ac24cd).
structure_formula(molecule114,c13h16n2o2).
structure_molecularweight(molecule114,232.2783).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule114,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule114,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule114,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule114,melatonin).
% const5c252bc8a5c25b68fd98275eb20e22c255f0c13fb7f813df4abf3255 --> 73-31-4
testsubstance_casrn(molecule114,const5c252bc8a5c25b68fd98275eb20e22c255f0c13fb7f813df4abf3255).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule114,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const7e0d4f3c8ce94c16d7b4c6d9567dfc6ba3537aa16f21b122b34c75a0 --> N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
structure_chemicalname_iupac(molecule114,const7e0d4f3c8ce94c16d7b4c6d9567dfc6ba3537aa16f21b122b34c75a0).
% const6a1c0e4666d6dcfe21ef887ebe5ba8f5700a9badaa6c25ae15fe31ec --> O=C(C)NCCC1=CNC2=C1C=C(OC)C=C2
structure_smiles(molecule114,const6a1c0e4666d6dcfe21ef887ebe5ba8f5700a9badaa6c25ae15fe31ec).
% const6a1c0e4666d6dcfe21ef887ebe5ba8f5700a9badaa6c25ae15fe31ec --> O=C(C)NCCC1=CNC2=C1C=C(OC)C=C2
structure_parent_smiles(molecule114,const6a1c0e4666d6dcfe21ef887ebe5ba8f5700a9badaa6c25ae15fe31ec).
% const46eb14775a73b8df0fec92deff094b9a27fe6dbc6b33e8626f1e689f --> InChI=1/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)/f/h14H
structure_inchi(molecule114,const46eb14775a73b8df0fec92deff094b9a27fe6dbc6b33e8626f1e689f).
% const07fbc08febd5f9fcf9a38f010c915a371e35614549534d644659b4e0 --> DRLFMBDRBRZALE-YHMJCDSICX
structure_inchikey(molecule114,const07fbc08febd5f9fcf9a38f010c915a371e35614549534d644659b4e0).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule114,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule114,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule114,rat).
chemclass_erb(molecule114,misc).
er_rba(molecule114,0).
log_er_rba(molecule114,-10000).
f1_ring(molecule114,1).
f2_aromaticring(molecule114,1).
f3_phenolicring(molecule114,0).
f4_heteroatom(molecule114,0).
f5_phenol3nphenyl(molecule114,0).
f6_otherkeyfeatures(molecule114,0).
logp(molecule114,1.65).
number_of_atoms(molecule115,15).
number_of_bonds(molecule115,16).
number_of_atom_lists(molecule115,0).
has_binding_with(atom_115_1,atom_115_2).
first_bound_atom(bond2509,atom_115_1).
second_bound_atom(bond2509,atom_115_2).
single_bond(bond2509).
non_stereo_bond(bond2509).
either_ring_or_chain_topology(bond2509).
unmarked(bond2509).
has_binding_with(atom_115_1,atom_115_3).
first_bound_atom(bond2510,atom_115_1).
second_bound_atom(bond2510,atom_115_3).
single_bond(bond2510).
non_stereo_bond(bond2510).
either_ring_or_chain_topology(bond2510).
unmarked(bond2510).
has_binding_with(atom_115_1,atom_115_7).
first_bound_atom(bond2511,atom_115_1).
second_bound_atom(bond2511,atom_115_7).
double_bond(bond2511).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2511).
either_ring_or_chain_topology(bond2511).
unmarked(bond2511).
has_binding_with(atom_115_3,atom_115_4).
first_bound_atom(bond2512,atom_115_3).
second_bound_atom(bond2512,atom_115_4).
double_bond(bond2512).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2512).
either_ring_or_chain_topology(bond2512).
unmarked(bond2512).
has_binding_with(atom_115_4,atom_115_5).
first_bound_atom(bond2513,atom_115_4).
second_bound_atom(bond2513,atom_115_5).
single_bond(bond2513).
non_stereo_bond(bond2513).
either_ring_or_chain_topology(bond2513).
unmarked(bond2513).
has_binding_with(atom_115_5,atom_115_6).
first_bound_atom(bond2514,atom_115_5).
second_bound_atom(bond2514,atom_115_6).
double_bond(bond2514).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2514).
either_ring_or_chain_topology(bond2514).
unmarked(bond2514).
has_binding_with(atom_115_5,atom_115_8).
first_bound_atom(bond2515,atom_115_5).
second_bound_atom(bond2515,atom_115_8).
single_bond(bond2515).
non_stereo_bond(bond2515).
either_ring_or_chain_topology(bond2515).
unmarked(bond2515).
has_binding_with(atom_115_6,atom_115_7).
first_bound_atom(bond2516,atom_115_6).
second_bound_atom(bond2516,atom_115_7).
single_bond(bond2516).
non_stereo_bond(bond2516).
either_ring_or_chain_topology(bond2516).
unmarked(bond2516).
has_binding_with(atom_115_8,atom_115_9).
first_bound_atom(bond2517,atom_115_8).
second_bound_atom(bond2517,atom_115_9).
single_bond(bond2517).
non_stereo_bond(bond2517).
either_ring_or_chain_topology(bond2517).
unmarked(bond2517).
has_binding_with(atom_115_9,atom_115_10).
first_bound_atom(bond2518,atom_115_9).
second_bound_atom(bond2518,atom_115_10).
double_bond(bond2518).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2518).
either_ring_or_chain_topology(bond2518).
unmarked(bond2518).
has_binding_with(atom_115_9,atom_115_14).
first_bound_atom(bond2519,atom_115_9).
second_bound_atom(bond2519,atom_115_14).
single_bond(bond2519).
non_stereo_bond(bond2519).
either_ring_or_chain_topology(bond2519).
unmarked(bond2519).
has_binding_with(atom_115_10,atom_115_11).
first_bound_atom(bond2520,atom_115_10).
second_bound_atom(bond2520,atom_115_11).
single_bond(bond2520).
non_stereo_bond(bond2520).
either_ring_or_chain_topology(bond2520).
unmarked(bond2520).
has_binding_with(atom_115_11,atom_115_12).
first_bound_atom(bond2521,atom_115_11).
second_bound_atom(bond2521,atom_115_12).
double_bond(bond2521).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2521).
either_ring_or_chain_topology(bond2521).
unmarked(bond2521).
has_binding_with(atom_115_12,atom_115_13).
first_bound_atom(bond2522,atom_115_12).
second_bound_atom(bond2522,atom_115_13).
single_bond(bond2522).
non_stereo_bond(bond2522).
either_ring_or_chain_topology(bond2522).
unmarked(bond2522).
has_binding_with(atom_115_12,atom_115_15).
first_bound_atom(bond2523,atom_115_12).
second_bound_atom(bond2523,atom_115_15).
single_bond(bond2523).
non_stereo_bond(bond2523).
either_ring_or_chain_topology(bond2523).
unmarked(bond2523).
has_binding_with(atom_115_13,atom_115_14).
first_bound_atom(bond2524,atom_115_13).
second_bound_atom(bond2524,atom_115_14).
double_bond(bond2524).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2524).
either_ring_or_chain_topology(bond2524).
unmarked(bond2524).
is_atom(atom_115_1).
atom_number(molecule115,atom_115_1,1).
atom_coordinate_x(atom_115_1,8.0570).
atom_coordinate_y(atom_115_1,-1.9981).
atom_coordinate_z(atom_115_1,0.0000).
atom_symbol(atom_115_1,c).
mass_difference(atom_115_1,0).
charge(atom_115_1,0).
atom_atom_mapping_number(atom_115_1,0).
is_atom(atom_115_2).
atom_number(molecule115,atom_115_2,2).
atom_coordinate_x(atom_115_2,9.2080).
atom_coordinate_y(atom_115_2,-2.6611).
atom_coordinate_z(atom_115_2,0.0000).
atom_symbol(atom_115_2,n).
mass_difference(atom_115_2,0).
charge(atom_115_2,0).
atom_atom_mapping_number(atom_115_2,0).
is_atom(atom_115_3).
atom_number(molecule115,atom_115_3,3).
atom_coordinate_x(atom_115_3,6.9060).
atom_coordinate_y(atom_115_3,-2.6611).
atom_coordinate_z(atom_115_3,0.0000).
atom_symbol(atom_115_3,c).
mass_difference(atom_115_3,0).
charge(atom_115_3,0).
atom_atom_mapping_number(atom_115_3,0).
is_atom(atom_115_4).
atom_number(molecule115,atom_115_4,4).
atom_coordinate_x(atom_115_4,5.7550).
atom_coordinate_y(atom_115_4,-1.9981).
atom_coordinate_z(atom_115_4,0.0000).
atom_symbol(atom_115_4,c).
mass_difference(atom_115_4,0).
charge(atom_115_4,0).
atom_atom_mapping_number(atom_115_4,0).
is_atom(atom_115_5).
atom_number(molecule115,atom_115_5,5).
atom_coordinate_x(atom_115_5,5.7550).
atom_coordinate_y(atom_115_5,-0.6630).
atom_coordinate_z(atom_115_5,0.0000).
atom_symbol(atom_115_5,c).
mass_difference(atom_115_5,0).
charge(atom_115_5,0).
atom_atom_mapping_number(atom_115_5,0).
is_atom(atom_115_6).
atom_number(molecule115,atom_115_6,6).
atom_coordinate_x(atom_115_6,6.9060).
atom_coordinate_y(atom_115_6,0.0000).
atom_coordinate_z(atom_115_6,0.0000).
atom_symbol(atom_115_6,c).
mass_difference(atom_115_6,0).
charge(atom_115_6,0).
atom_atom_mapping_number(atom_115_6,0).
is_atom(atom_115_7).
atom_number(molecule115,atom_115_7,7).
atom_coordinate_x(atom_115_7,8.0570).
atom_coordinate_y(atom_115_7,-0.6630).
atom_coordinate_z(atom_115_7,0.0000).
atom_symbol(atom_115_7,c).
mass_difference(atom_115_7,0).
charge(atom_115_7,0).
atom_atom_mapping_number(atom_115_7,0).
is_atom(atom_115_8).
atom_number(molecule115,atom_115_8,8).
atom_coordinate_x(atom_115_8,4.6040).
atom_coordinate_y(atom_115_8,0.0000).
atom_coordinate_z(atom_115_8,0.0000).
atom_symbol(atom_115_8,c).
mass_difference(atom_115_8,0).
charge(atom_115_8,0).
atom_atom_mapping_number(atom_115_8,0).
is_atom(atom_115_9).
atom_number(molecule115,atom_115_9,9).
atom_coordinate_x(atom_115_9,3.4530).
atom_coordinate_y(atom_115_9,-0.6630).
atom_coordinate_z(atom_115_9,0.0000).
atom_symbol(atom_115_9,c).
mass_difference(atom_115_9,0).
charge(atom_115_9,0).
atom_atom_mapping_number(atom_115_9,0).
is_atom(atom_115_10).
atom_number(molecule115,atom_115_10,10).
atom_coordinate_x(atom_115_10,3.4530).
atom_coordinate_y(atom_115_10,-1.9981).
atom_coordinate_z(atom_115_10,0.0000).
atom_symbol(atom_115_10,c).
mass_difference(atom_115_10,0).
charge(atom_115_10,0).
atom_atom_mapping_number(atom_115_10,0).
is_atom(atom_115_11).
atom_number(molecule115,atom_115_11,11).
atom_coordinate_x(atom_115_11,2.3020).
atom_coordinate_y(atom_115_11,-2.6611).
atom_coordinate_z(atom_115_11,0.0000).
atom_symbol(atom_115_11,c).
mass_difference(atom_115_11,0).
charge(atom_115_11,0).
atom_atom_mapping_number(atom_115_11,0).
is_atom(atom_115_12).
atom_number(molecule115,atom_115_12,12).
atom_coordinate_x(atom_115_12,1.1510).
atom_coordinate_y(atom_115_12,-1.9981).
atom_coordinate_z(atom_115_12,0.0000).
atom_symbol(atom_115_12,c).
mass_difference(atom_115_12,0).
charge(atom_115_12,0).
atom_atom_mapping_number(atom_115_12,0).
is_atom(atom_115_13).
atom_number(molecule115,atom_115_13,13).
atom_coordinate_x(atom_115_13,1.1510).
atom_coordinate_y(atom_115_13,-0.6630).
atom_coordinate_z(atom_115_13,0.0000).
atom_symbol(atom_115_13,c).
mass_difference(atom_115_13,0).
charge(atom_115_13,0).
atom_atom_mapping_number(atom_115_13,0).
is_atom(atom_115_14).
atom_number(molecule115,atom_115_14,14).
atom_coordinate_x(atom_115_14,2.3020).
atom_coordinate_y(atom_115_14,0.0000).
atom_coordinate_z(atom_115_14,0.0000).
atom_symbol(atom_115_14,c).
mass_difference(atom_115_14,0).
charge(atom_115_14,0).
atom_atom_mapping_number(atom_115_14,0).
is_atom(atom_115_15).
atom_number(molecule115,atom_115_15,15).
atom_coordinate_x(atom_115_15,0.0000).
atom_coordinate_y(atom_115_15,-2.6611).
atom_coordinate_z(atom_115_15,0.0000).
atom_symbol(atom_115_15,n).
mass_difference(atom_115_15,0).
charge(atom_115_15,0).
atom_atom_mapping_number(atom_115_15,0).
dsstox_rid(molecule115,22422).
dsstox_cid(molecule115,2422).
dsstox_generic_sid(molecule115,22422).
% constd540981a9ec2412034fe11f3439eeb2caf9b83452bea2b02a94ede38 --> 115_NCTRER_v4b
dsstox_fileid(molecule115,constd540981a9ec2412034fe11f3439eeb2caf9b83452bea2b02a94ede38).
structure_formula(molecule115,c13h14n2).
structure_molecularweight(molecule115,198.2637).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule115,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule115,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule115,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constebd3c0decefd7870867a3a7e5925a3eb95cdf617088458fe3e18ae08 --> 4,4'-methylenedianiline
testsubstance_chemicalname(molecule115,constebd3c0decefd7870867a3a7e5925a3eb95cdf617088458fe3e18ae08).
% const9e8bd92a8f7c30368862fbf237f9f81d358a28626b7cfbef53559b3d --> 101-77-9
testsubstance_casrn(molecule115,const9e8bd92a8f7c30368862fbf237f9f81d358a28626b7cfbef53559b3d).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule115,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constebd3c0decefd7870867a3a7e5925a3eb95cdf617088458fe3e18ae08 --> 4,4'-methylenedianiline
structure_chemicalname_iupac(molecule115,constebd3c0decefd7870867a3a7e5925a3eb95cdf617088458fe3e18ae08).
% constc56c10070522bf852371d99bc4582a753c3fe370f18ea45d088e3962 --> C1(N)C=CC(=CC=1)CC2=CC=C(C=C2)N
structure_smiles(molecule115,constc56c10070522bf852371d99bc4582a753c3fe370f18ea45d088e3962).
% constc56c10070522bf852371d99bc4582a753c3fe370f18ea45d088e3962 --> C1(N)C=CC(=CC=1)CC2=CC=C(C=C2)N
structure_parent_smiles(molecule115,constc56c10070522bf852371d99bc4582a753c3fe370f18ea45d088e3962).
% constc9ac3581c8ab2b3b2ac472bc2b2b62436f782ae4356bec16ef70b547 --> InChI=1/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2
structure_inchi(molecule115,constc9ac3581c8ab2b3b2ac472bc2b2b62436f782ae4356bec16ef70b547).
% const0663d57a3edd4aa9f8ab19c1725233fe517338ccf63128009f4f4646 --> YBRVSVVVWCFQMG-UHFFFAOYAE
structure_inchikey(molecule115,const0663d57a3edd4aa9f8ab19c1725233fe517338ccf63128009f4f4646).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule115,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule115,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule115,rat).
chemclass_erb(molecule115,misc).
er_rba(molecule115,0).
log_er_rba(molecule115,-10000).
f1_ring(molecule115,1).
f2_aromaticring(molecule115,1).
f3_phenolicring(molecule115,0).
f4_heteroatom(molecule115,0).
f5_phenol3nphenyl(molecule115,0).
f6_otherkeyfeatures(molecule115,0).
logp(molecule115,2.18).
number_of_atoms(molecule116,8).
number_of_bonds(molecule116,8).
number_of_atom_lists(molecule116,0).
has_binding_with(atom_116_1,atom_116_2).
first_bound_atom(bond2525,atom_116_1).
second_bound_atom(bond2525,atom_116_2).
single_bond(bond2525).
non_stereo_bond(bond2525).
either_ring_or_chain_topology(bond2525).
unmarked(bond2525).
has_binding_with(atom_116_2,atom_116_3).
first_bound_atom(bond2526,atom_116_2).
second_bound_atom(bond2526,atom_116_3).
double_bond(bond2526).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2526).
either_ring_or_chain_topology(bond2526).
unmarked(bond2526).
has_binding_with(atom_116_2,atom_116_7).
first_bound_atom(bond2527,atom_116_2).
second_bound_atom(bond2527,atom_116_7).
single_bond(bond2527).
non_stereo_bond(bond2527).
either_ring_or_chain_topology(bond2527).
unmarked(bond2527).
has_binding_with(atom_116_3,atom_116_4).
first_bound_atom(bond2528,atom_116_3).
second_bound_atom(bond2528,atom_116_4).
single_bond(bond2528).
non_stereo_bond(bond2528).
either_ring_or_chain_topology(bond2528).
unmarked(bond2528).
has_binding_with(atom_116_4,atom_116_5).
first_bound_atom(bond2529,atom_116_4).
second_bound_atom(bond2529,atom_116_5).
double_bond(bond2529).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2529).
either_ring_or_chain_topology(bond2529).
unmarked(bond2529).
has_binding_with(atom_116_5,atom_116_6).
first_bound_atom(bond2530,atom_116_5).
second_bound_atom(bond2530,atom_116_6).
single_bond(bond2530).
non_stereo_bond(bond2530).
either_ring_or_chain_topology(bond2530).
unmarked(bond2530).
has_binding_with(atom_116_6,atom_116_7).
first_bound_atom(bond2531,atom_116_6).
second_bound_atom(bond2531,atom_116_7).
double_bond(bond2531).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2531).
either_ring_or_chain_topology(bond2531).
unmarked(bond2531).
has_binding_with(atom_116_7,atom_116_8).
first_bound_atom(bond2532,atom_116_7).
second_bound_atom(bond2532,atom_116_8).
single_bond(bond2532).
non_stereo_bond(bond2532).
either_ring_or_chain_topology(bond2532).
unmarked(bond2532).
is_atom(atom_116_1).
atom_number(molecule116,atom_116_1,1).
atom_coordinate_x(atom_116_1,3.9907).
atom_coordinate_y(atom_116_1,-2.3027).
atom_coordinate_z(atom_116_1,0.0000).
atom_symbol(atom_116_1,o).
mass_difference(atom_116_1,0).
charge(atom_116_1,0).
atom_atom_mapping_number(atom_116_1,0).
is_atom(atom_116_2).
atom_number(molecule116,atom_116_2,2).
atom_coordinate_x(atom_116_2,2.6618).
atom_coordinate_y(atom_116_2,-2.3027).
atom_coordinate_z(atom_116_2,0.0000).
atom_symbol(atom_116_2,c).
mass_difference(atom_116_2,0).
charge(atom_116_2,0).
atom_atom_mapping_number(atom_116_2,0).
is_atom(atom_116_3).
atom_number(molecule116,atom_116_3,3).
atom_coordinate_x(atom_116_3,1.9954).
atom_coordinate_y(atom_116_3,-3.4560).
atom_coordinate_z(atom_116_3,0.0000).
atom_symbol(atom_116_3,c).
mass_difference(atom_116_3,0).
charge(atom_116_3,0).
atom_atom_mapping_number(atom_116_3,0).
is_atom(atom_116_4).
atom_number(molecule116,atom_116_4,4).
atom_coordinate_x(atom_116_4,0.6665).
atom_coordinate_y(atom_116_4,-3.4560).
atom_coordinate_z(atom_116_4,0.0000).
atom_symbol(atom_116_4,c).
mass_difference(atom_116_4,0).
charge(atom_116_4,0).
atom_atom_mapping_number(atom_116_4,0).
is_atom(atom_116_5).
atom_number(molecule116,atom_116_5,5).
atom_coordinate_x(atom_116_5,0.0000).
atom_coordinate_y(atom_116_5,-2.3027).
atom_coordinate_z(atom_116_5,0.0000).
atom_symbol(atom_116_5,c).
mass_difference(atom_116_5,0).
charge(atom_116_5,0).
atom_atom_mapping_number(atom_116_5,0).
is_atom(atom_116_6).
atom_number(molecule116,atom_116_6,6).
atom_coordinate_x(atom_116_6,0.6665).
atom_coordinate_y(atom_116_6,-1.1533).
atom_coordinate_z(atom_116_6,0.0000).
atom_symbol(atom_116_6,c).
mass_difference(atom_116_6,0).
charge(atom_116_6,0).
atom_atom_mapping_number(atom_116_6,0).
is_atom(atom_116_7).
atom_number(molecule116,atom_116_7,7).
atom_coordinate_x(atom_116_7,1.9954).
atom_coordinate_y(atom_116_7,-1.1533).
atom_coordinate_z(atom_116_7,0.0000).
atom_symbol(atom_116_7,c).
mass_difference(atom_116_7,0).
charge(atom_116_7,0).
atom_atom_mapping_number(atom_116_7,0).
is_atom(atom_116_8).
atom_number(molecule116,atom_116_8,8).
atom_coordinate_x(atom_116_8,2.6618).
atom_coordinate_y(atom_116_8,0.0000).
atom_coordinate_z(atom_116_8,0.0000).
atom_symbol(atom_116_8,cl).
mass_difference(atom_116_8,0).
charge(atom_116_8,0).
atom_atom_mapping_number(atom_116_8,0).
dsstox_rid(molecule116,22423).
dsstox_cid(molecule116,1544).
dsstox_generic_sid(molecule116,21544).
% const973e3d3c6de0506dabc82a40a2bebffab7fd67f9264d5613e363bf87 --> 116_NCTRER_v4b
dsstox_fileid(molecule116,const973e3d3c6de0506dabc82a40a2bebffab7fd67f9264d5613e363bf87).
structure_formula(molecule116,c6h5clo).
structure_molecularweight(molecule116,128.5563).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule116,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule116,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule116,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constcc98a269f0fb15cc60e31b3f9cbf11f2d59d86e45234493631481331 --> 2-chlorophenol
testsubstance_chemicalname(molecule116,constcc98a269f0fb15cc60e31b3f9cbf11f2d59d86e45234493631481331).
% const641d809553b67ffb5aae6a65c955dfbed248feb3a56c0cfe427e161c --> 95-57-8
testsubstance_casrn(molecule116,const641d809553b67ffb5aae6a65c955dfbed248feb3a56c0cfe427e161c).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule116,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constcc98a269f0fb15cc60e31b3f9cbf11f2d59d86e45234493631481331 --> 2-chlorophenol
structure_chemicalname_iupac(molecule116,constcc98a269f0fb15cc60e31b3f9cbf11f2d59d86e45234493631481331).
% constefc614a3f39491f184c0d59b534890a4dd2d1390b4468bc704393f90 --> OC1=CC=CC=C1Cl
structure_smiles(molecule116,constefc614a3f39491f184c0d59b534890a4dd2d1390b4468bc704393f90).
% constefc614a3f39491f184c0d59b534890a4dd2d1390b4468bc704393f90 --> OC1=CC=CC=C1Cl
structure_parent_smiles(molecule116,constefc614a3f39491f184c0d59b534890a4dd2d1390b4468bc704393f90).
% const4ff237d5df2679ada8905ad119f503f384369e2f9414ef01c75d898a --> InChI=1/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H
structure_inchi(molecule116,const4ff237d5df2679ada8905ad119f503f384369e2f9414ef01c75d898a).
% constf5ce47e4b739b89aa225cea178b28fd5a8aac6aa8bb6d0b5cb96ba85 --> ISPYQTSUDJAMAB-UHFFFAOYAM
structure_inchikey(molecule116,constf5ce47e4b739b89aa225cea178b28fd5a8aac6aa8bb6d0b5cb96ba85).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule116,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule116,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule116,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule116,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule116,0).
log_er_rba(molecule116,-10000).
mean_er_rba_chemclass(molecule116,0.00088).
f1_ring(molecule116,1).
f2_aromaticring(molecule116,1).
f3_phenolicring(molecule116,1).
f4_heteroatom(molecule116,0).
f5_phenol3nphenyl(molecule116,0).
f6_otherkeyfeatures(molecule116,0).
logp(molecule116,2.16).
number_of_atoms(molecule117,19).
number_of_bonds(molecule117,23).
number_of_atom_lists(molecule117,0).
has_binding_with(atom_117_1,atom_117_2).
first_bound_atom(bond2533,atom_117_1).
second_bound_atom(bond2533,atom_117_2).
single_bond(bond2533).
non_stereo_bond(bond2533).
either_ring_or_chain_topology(bond2533).
unmarked(bond2533).
has_binding_with(atom_117_1,atom_117_3).
first_bound_atom(bond2534,atom_117_1).
second_bound_atom(bond2534,atom_117_3).
single_bond(bond2534).
non_stereo_bond(bond2534).
either_ring_or_chain_topology(bond2534).
unmarked(bond2534).
has_binding_with(atom_117_1,atom_117_4).
first_bound_atom(bond2535,atom_117_1).
second_bound_atom(bond2535,atom_117_4).
single_bond(bond2535).
non_stereo_bond(bond2535).
either_ring_or_chain_topology(bond2535).
unmarked(bond2535).
has_binding_with(atom_117_2,atom_117_3).
first_bound_atom(bond2536,atom_117_2).
second_bound_atom(bond2536,atom_117_3).
single_bond(bond2536).
non_stereo_bond(bond2536).
either_ring_or_chain_topology(bond2536).
unmarked(bond2536).
has_binding_with(atom_117_3,atom_117_6).
first_bound_atom(bond2537,atom_117_3).
second_bound_atom(bond2537,atom_117_6).
single_bond(bond2537).
non_stereo_bond(bond2537).
either_ring_or_chain_topology(bond2537).
unmarked(bond2537).
has_binding_with(atom_117_4,atom_117_5).
first_bound_atom(bond2538,atom_117_4).
second_bound_atom(bond2538,atom_117_5).
single_bond(bond2538).
non_stereo_bond(bond2538).
either_ring_or_chain_topology(bond2538).
unmarked(bond2538).
has_binding_with(atom_117_4,atom_117_7).
first_bound_atom(bond2539,atom_117_4).
second_bound_atom(bond2539,atom_117_7).
single_bond(bond2539).
non_stereo_bond(bond2539).
either_ring_or_chain_topology(bond2539).
unmarked(bond2539).
has_binding_with(atom_117_5,atom_117_9).
first_bound_atom(bond2540,atom_117_5).
second_bound_atom(bond2540,atom_117_9).
single_bond(bond2540).
non_stereo_bond(bond2540).
either_ring_or_chain_topology(bond2540).
unmarked(bond2540).
has_binding_with(atom_117_5,atom_117_8).
first_bound_atom(bond2541,atom_117_5).
second_bound_atom(bond2541,atom_117_8).
single_bond(bond2541).
non_stereo_bond(bond2541).
either_ring_or_chain_topology(bond2541).
unmarked(bond2541).
has_binding_with(atom_117_6,atom_117_7).
first_bound_atom(bond2542,atom_117_6).
second_bound_atom(bond2542,atom_117_7).
single_bond(bond2542).
non_stereo_bond(bond2542).
either_ring_or_chain_topology(bond2542).
unmarked(bond2542).
has_binding_with(atom_117_6,atom_117_8).
first_bound_atom(bond2543,atom_117_6).
second_bound_atom(bond2543,atom_117_8).
single_bond(bond2543).
non_stereo_bond(bond2543).
either_ring_or_chain_topology(bond2543).
unmarked(bond2543).
has_binding_with(atom_117_8,atom_117_10).
first_bound_atom(bond2544,atom_117_8).
second_bound_atom(bond2544,atom_117_10).
single_bond(bond2544).
non_stereo_bond(bond2544).
either_ring_or_chain_topology(bond2544).
unmarked(bond2544).
has_binding_with(atom_117_9,atom_117_12).
first_bound_atom(bond2545,atom_117_9).
second_bound_atom(bond2545,atom_117_12).
single_bond(bond2545).
non_stereo_bond(bond2545).
either_ring_or_chain_topology(bond2545).
unmarked(bond2545).
has_binding_with(atom_117_9,atom_117_16).
first_bound_atom(bond2546,atom_117_9).
second_bound_atom(bond2546,atom_117_16).
single_bond(bond2546).
non_stereo_bond(bond2546).
either_ring_or_chain_topology(bond2546).
unmarked(bond2546).
has_binding_with(atom_117_9,atom_117_19).
first_bound_atom(bond2547,atom_117_9).
second_bound_atom(bond2547,atom_117_19).
single_bond(bond2547).
non_stereo_bond(bond2547).
either_ring_or_chain_topology(bond2547).
unmarked(bond2547).
has_binding_with(atom_117_10,atom_117_11).
first_bound_atom(bond2548,atom_117_10).
second_bound_atom(bond2548,atom_117_11).
single_bond(bond2548).
non_stereo_bond(bond2548).
either_ring_or_chain_topology(bond2548).
unmarked(bond2548).
has_binding_with(atom_117_10,atom_117_16).
first_bound_atom(bond2549,atom_117_10).
second_bound_atom(bond2549,atom_117_16).
single_bond(bond2549).
non_stereo_bond(bond2549).
either_ring_or_chain_topology(bond2549).
unmarked(bond2549).
has_binding_with(atom_117_10,atom_117_15).
first_bound_atom(bond2550,atom_117_10).
second_bound_atom(bond2550,atom_117_15).
single_bond(bond2550).
non_stereo_bond(bond2550).
either_ring_or_chain_topology(bond2550).
unmarked(bond2550).
has_binding_with(atom_117_11,atom_117_12).
first_bound_atom(bond2551,atom_117_11).
second_bound_atom(bond2551,atom_117_12).
double_bond(bond2551).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2551).
either_ring_or_chain_topology(bond2551).
unmarked(bond2551).
has_binding_with(atom_117_11,atom_117_14).
first_bound_atom(bond2552,atom_117_11).
second_bound_atom(bond2552,atom_117_14).
single_bond(bond2552).
non_stereo_bond(bond2552).
either_ring_or_chain_topology(bond2552).
unmarked(bond2552).
has_binding_with(atom_117_12,atom_117_13).
first_bound_atom(bond2553,atom_117_12).
second_bound_atom(bond2553,atom_117_13).
single_bond(bond2553).
non_stereo_bond(bond2553).
either_ring_or_chain_topology(bond2553).
unmarked(bond2553).
has_binding_with(atom_117_16,atom_117_17).
first_bound_atom(bond2554,atom_117_16).
second_bound_atom(bond2554,atom_117_17).
single_bond(bond2554).
non_stereo_bond(bond2554).
either_ring_or_chain_topology(bond2554).
unmarked(bond2554).
has_binding_with(atom_117_16,atom_117_18).
first_bound_atom(bond2555,atom_117_16).
second_bound_atom(bond2555,atom_117_18).
single_bond(bond2555).
non_stereo_bond(bond2555).
either_ring_or_chain_topology(bond2555).
unmarked(bond2555).
is_atom(atom_117_1).
atom_number(molecule117,atom_117_1,1).
atom_coordinate_x(atom_117_1,1.2310).
atom_coordinate_y(atom_117_1,-2.6401).
atom_coordinate_z(atom_117_1,0.0000).
atom_symbol(atom_117_1,c).
mass_difference(atom_117_1,0).
charge(atom_117_1,0).
atom_atom_mapping_number(atom_117_1,0).
is_atom(atom_117_2).
atom_number(molecule117,atom_117_2,2).
atom_coordinate_x(atom_117_2,0.0000).
atom_coordinate_y(atom_117_2,-2.6401).
atom_coordinate_z(atom_117_2,0.0000).
atom_symbol(atom_117_2,o).
mass_difference(atom_117_2,0).
charge(atom_117_2,0).
atom_atom_mapping_number(atom_117_2,0).
is_atom(atom_117_3).
atom_number(molecule117,atom_117_3,3).
atom_coordinate_x(atom_117_3,0.6007).
atom_coordinate_y(atom_117_3,-3.6931).
atom_coordinate_z(atom_117_3,0.0000).
atom_symbol(atom_117_3,c).
mass_difference(atom_117_3,0).
charge(atom_117_3,0).
atom_atom_mapping_number(atom_117_3,0).
is_atom(atom_117_4).
atom_number(molecule117,atom_117_4,4).
atom_coordinate_x(atom_117_4,2.2470).
atom_coordinate_y(atom_117_4,-2.9219).
atom_coordinate_z(atom_117_4,0.0000).
atom_symbol(atom_117_4,c).
mass_difference(atom_117_4,0).
charge(atom_117_4,0).
atom_atom_mapping_number(atom_117_4,0).
is_atom(atom_117_5).
atom_number(molecule117,atom_117_5,5).
atom_coordinate_x(atom_117_5,3.4113).
atom_coordinate_y(atom_117_5,-2.7068).
atom_coordinate_z(atom_117_5,0.0000).
atom_symbol(atom_117_5,c).
mass_difference(atom_117_5,0).
charge(atom_117_5,0).
atom_atom_mapping_number(atom_117_5,0).
is_atom(atom_117_6).
atom_number(molecule117,atom_117_6,6).
atom_coordinate_x(atom_117_6,1.7946).
atom_coordinate_y(atom_117_6,-3.9008).
atom_coordinate_z(atom_117_6,0.0000).
atom_symbol(atom_117_6,c).
mass_difference(atom_117_6,0).
charge(atom_117_6,0).
atom_atom_mapping_number(atom_117_6,0).
is_atom(atom_117_7).
atom_number(molecule117,atom_117_7,7).
atom_coordinate_x(atom_117_7,2.1061).
atom_coordinate_y(atom_117_7,-5.0280).
atom_coordinate_z(atom_117_7,0.0000).
atom_symbol(atom_117_7,c).
mass_difference(atom_117_7,0).
charge(atom_117_7,0).
atom_atom_mapping_number(atom_117_7,0).
is_atom(atom_117_8).
atom_number(molecule117,atom_117_8,8).
atom_coordinate_x(atom_117_8,3.3001).
atom_coordinate_y(atom_117_8,-3.6931).
atom_coordinate_z(atom_117_8,0.0000).
atom_symbol(atom_117_8,c).
mass_difference(atom_117_8,0).
charge(atom_117_8,0).
atom_atom_mapping_number(atom_117_8,0).
is_atom(atom_117_9).
atom_number(molecule117,atom_117_9,9).
atom_coordinate_x(atom_117_9,4.8500).
atom_coordinate_y(atom_117_9,-2.0023).
atom_coordinate_z(atom_117_9,0.0000).
atom_symbol(atom_117_9,c).
mass_difference(atom_117_9,0).
charge(atom_117_9,0).
atom_atom_mapping_number(atom_117_9,0).
is_atom(atom_117_10).
atom_number(molecule117,atom_117_10,10).
atom_coordinate_x(atom_117_10,4.3902).
atom_coordinate_y(atom_117_10,-3.1295).
atom_coordinate_z(atom_117_10,0.0000).
atom_symbol(atom_117_10,c).
mass_difference(atom_117_10,0).
charge(atom_117_10,0).
atom_atom_mapping_number(atom_117_10,0).
is_atom(atom_117_11).
atom_number(molecule117,atom_117_11,11).
atom_coordinate_x(atom_117_11,5.6954).
atom_coordinate_y(atom_117_11,-3.7599).
atom_coordinate_z(atom_117_11,0.0000).
atom_symbol(atom_117_11,c).
mass_difference(atom_117_11,0).
charge(atom_117_11,0).
atom_atom_mapping_number(atom_117_11,0).
is_atom(atom_117_12).
atom_number(molecule117,atom_117_12,12).
atom_coordinate_x(atom_117_12,6.3258).
atom_coordinate_y(atom_117_12,-2.7068).
atom_coordinate_z(atom_117_12,0.0000).
atom_symbol(atom_117_12,c).
mass_difference(atom_117_12,0).
charge(atom_117_12,0).
atom_atom_mapping_number(atom_117_12,0).
is_atom(atom_117_13).
atom_number(molecule117,atom_117_13,13).
atom_coordinate_x(atom_117_13,7.4159).
atom_coordinate_y(atom_117_13,-2.4250).
atom_coordinate_z(atom_117_13,0.0000).
atom_symbol(atom_117_13,cl).
mass_difference(atom_117_13,0).
charge(atom_117_13,0).
atom_atom_mapping_number(atom_117_13,0).
is_atom(atom_117_14).
atom_number(molecule117,atom_117_14,14).
atom_coordinate_x(atom_117_14,6.1478).
atom_coordinate_y(atom_117_14,-4.8203).
atom_coordinate_z(atom_117_14,0.0000).
atom_symbol(atom_117_14,cl).
mass_difference(atom_117_14,0).
charge(atom_117_14,0).
atom_atom_mapping_number(atom_117_14,0).
is_atom(atom_117_15).
atom_number(molecule117,atom_117_15,15).
atom_coordinate_x(atom_117_15,3.9749).
atom_coordinate_y(atom_117_15,-4.3235).
atom_coordinate_z(atom_117_15,0.0000).
atom_symbol(atom_117_15,cl).
mass_difference(atom_117_15,0).
charge(atom_117_15,0).
atom_atom_mapping_number(atom_117_15,0).
is_atom(atom_117_16).
atom_number(molecule117,atom_117_16,16).
atom_coordinate_x(atom_117_16,4.3902).
atom_coordinate_y(atom_117_16,-0.7787).
atom_coordinate_z(atom_117_16,0.0000).
atom_symbol(atom_117_16,c).
mass_difference(atom_117_16,0).
charge(atom_117_16,0).
atom_atom_mapping_number(atom_117_16,0).
is_atom(atom_117_17).
atom_number(molecule117,atom_117_17,17).
atom_coordinate_x(atom_117_17,5.1318).
atom_coordinate_y(atom_117_17,0.0000).
atom_coordinate_z(atom_117_17,0.0000).
atom_symbol(atom_117_17,cl).
mass_difference(atom_117_17,0).
charge(atom_117_17,0).
atom_atom_mapping_number(atom_117_17,0).
is_atom(atom_117_18).
atom_number(molecule117,atom_117_18,18).
atom_coordinate_x(atom_117_18,3.5522).
atom_coordinate_y(atom_117_18,-0.0742).
atom_coordinate_z(atom_117_18,0.0000).
atom_symbol(atom_117_18,cl).
mass_difference(atom_117_18,0).
charge(atom_117_18,0).
atom_atom_mapping_number(atom_117_18,0).
is_atom(atom_117_19).
atom_number(molecule117,atom_117_19,19).
atom_coordinate_x(atom_117_19,5.6583).
atom_coordinate_y(atom_117_19,-1.1643).
atom_coordinate_z(atom_117_19,0.0000).
atom_symbol(atom_117_19,cl).
mass_difference(atom_117_19,0).
charge(atom_117_19,0).
atom_atom_mapping_number(atom_117_19,0).
dsstox_rid(molecule117,22424).
dsstox_cid(molecule117,453).
dsstox_generic_sid(molecule117,20453).
% constc162e4b4675a1ce44c88653ebbd3b10421f73432daf9070793c56751 --> 117_NCTRER_v4b
dsstox_fileid(molecule117,constc162e4b4675a1ce44c88653ebbd3b10421f73432daf9070793c56751).
structure_formula(molecule117,c12h8cl6o).
structure_molecularweight(molecule117,380.9093).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule117,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule117,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule117,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule117,dieldrin).
% consta4cea61e015113f7a1f4c31bd3350019b3c8dd749f2fcb096b10de67 --> 60-57-1
testsubstance_casrn(molecule117,consta4cea61e015113f7a1f4c31bd3350019b3c8dd749f2fcb096b10de67).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule117,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule117,stereochem).
% constd63208faf1e90ae9e0c6374bb3eae159b3960c21b3cbf94fa8e87f18 --> 3,4,5,6,9,9-hexachloro-1a,2,2a,3,6,6a,7,7a-octahydro-2,7:3,6-dimethanonaphtho[2,3-b]oxirene
structure_chemicalname_iupac(molecule117,constd63208faf1e90ae9e0c6374bb3eae159b3960c21b3cbf94fa8e87f18).
% conste6628b580959371e68fc38a8f4ff0747960a32f072c8b8f08d14dc80 --> Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45
structure_smiles(molecule117,conste6628b580959371e68fc38a8f4ff0747960a32f072c8b8f08d14dc80).
% conste6628b580959371e68fc38a8f4ff0747960a32f072c8b8f08d14dc80 --> Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45
structure_parent_smiles(molecule117,conste6628b580959371e68fc38a8f4ff0747960a32f072c8b8f08d14dc80).
% constd81c980d1a7e9a27630ecdb714064e2c30bec98c8e29aaceb8ad2728 --> InChI=1/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2
structure_inchi(molecule117,constd81c980d1a7e9a27630ecdb714064e2c30bec98c8e29aaceb8ad2728).
% const5b83475854ce4572758f46be7a2aa2aa930b9cdba4796660b0becf4c --> DFBKLUNHFCTMDC-UHFFFAOYAM
structure_inchikey(molecule117,const5b83475854ce4572758f46be7a2aa2aa930b9cdba4796660b0becf4c).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule117,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule117,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule117,rat).
chemclass_erb(molecule117,misc).
er_rba(molecule117,0).
log_er_rba(molecule117,-10000).
f1_ring(molecule117,1).
f2_aromaticring(molecule117,0).
f3_phenolicring(molecule117,0).
f4_heteroatom(molecule117,1).
f5_phenol3nphenyl(molecule117,0).
f6_otherkeyfeatures(molecule117,0).
logp(molecule117,5.45).
number_of_atoms(molecule118,16).
number_of_bonds(molecule118,17).
number_of_atom_lists(molecule118,0).
has_binding_with(atom_118_1,atom_118_2).
first_bound_atom(bond2556,atom_118_1).
second_bound_atom(bond2556,atom_118_2).
single_bond(bond2556).
non_stereo_bond(bond2556).
either_ring_or_chain_topology(bond2556).
unmarked(bond2556).
has_binding_with(atom_118_1,atom_118_9).
first_bound_atom(bond2557,atom_118_1).
second_bound_atom(bond2557,atom_118_9).
single_bond(bond2557).
non_stereo_bond(bond2557).
either_ring_or_chain_topology(bond2557).
unmarked(bond2557).
has_binding_with(atom_118_1,atom_118_16).
first_bound_atom(bond2558,atom_118_1).
second_bound_atom(bond2558,atom_118_16).
double_bond(bond2558).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2558).
either_ring_or_chain_topology(bond2558).
unmarked(bond2558).
has_binding_with(atom_118_2,atom_118_3).
first_bound_atom(bond2559,atom_118_2).
second_bound_atom(bond2559,atom_118_3).
double_bond(bond2559).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2559).
either_ring_or_chain_topology(bond2559).
unmarked(bond2559).
has_binding_with(atom_118_2,atom_118_7).
first_bound_atom(bond2560,atom_118_2).
second_bound_atom(bond2560,atom_118_7).
single_bond(bond2560).
non_stereo_bond(bond2560).
either_ring_or_chain_topology(bond2560).
unmarked(bond2560).
has_binding_with(atom_118_3,atom_118_4).
first_bound_atom(bond2561,atom_118_3).
second_bound_atom(bond2561,atom_118_4).
single_bond(bond2561).
non_stereo_bond(bond2561).
either_ring_or_chain_topology(bond2561).
unmarked(bond2561).
has_binding_with(atom_118_4,atom_118_5).
first_bound_atom(bond2562,atom_118_4).
second_bound_atom(bond2562,atom_118_5).
double_bond(bond2562).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2562).
either_ring_or_chain_topology(bond2562).
unmarked(bond2562).
has_binding_with(atom_118_5,atom_118_6).
first_bound_atom(bond2563,atom_118_5).
second_bound_atom(bond2563,atom_118_6).
single_bond(bond2563).
non_stereo_bond(bond2563).
either_ring_or_chain_topology(bond2563).
unmarked(bond2563).
has_binding_with(atom_118_5,atom_118_8).
first_bound_atom(bond2564,atom_118_5).
second_bound_atom(bond2564,atom_118_8).
single_bond(bond2564).
non_stereo_bond(bond2564).
either_ring_or_chain_topology(bond2564).
unmarked(bond2564).
has_binding_with(atom_118_6,atom_118_7).
first_bound_atom(bond2565,atom_118_6).
second_bound_atom(bond2565,atom_118_7).
double_bond(bond2565).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2565).
either_ring_or_chain_topology(bond2565).
unmarked(bond2565).
has_binding_with(atom_118_9,atom_118_10).
first_bound_atom(bond2566,atom_118_9).
second_bound_atom(bond2566,atom_118_10).
double_bond(bond2566).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2566).
either_ring_or_chain_topology(bond2566).
unmarked(bond2566).
has_binding_with(atom_118_9,atom_118_14).
first_bound_atom(bond2567,atom_118_9).
second_bound_atom(bond2567,atom_118_14).
single_bond(bond2567).
non_stereo_bond(bond2567).
either_ring_or_chain_topology(bond2567).
unmarked(bond2567).
has_binding_with(atom_118_10,atom_118_11).
first_bound_atom(bond2568,atom_118_10).
second_bound_atom(bond2568,atom_118_11).
single_bond(bond2568).
non_stereo_bond(bond2568).
either_ring_or_chain_topology(bond2568).
unmarked(bond2568).
has_binding_with(atom_118_11,atom_118_12).
first_bound_atom(bond2569,atom_118_11).
second_bound_atom(bond2569,atom_118_12).
double_bond(bond2569).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2569).
either_ring_or_chain_topology(bond2569).
unmarked(bond2569).
has_binding_with(atom_118_12,atom_118_13).
first_bound_atom(bond2570,atom_118_12).
second_bound_atom(bond2570,atom_118_13).
single_bond(bond2570).
non_stereo_bond(bond2570).
either_ring_or_chain_topology(bond2570).
unmarked(bond2570).
has_binding_with(atom_118_12,atom_118_15).
first_bound_atom(bond2571,atom_118_12).
second_bound_atom(bond2571,atom_118_15).
single_bond(bond2571).
non_stereo_bond(bond2571).
either_ring_or_chain_topology(bond2571).
unmarked(bond2571).
has_binding_with(atom_118_13,atom_118_14).
first_bound_atom(bond2572,atom_118_13).
second_bound_atom(bond2572,atom_118_14).
double_bond(bond2572).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2572).
either_ring_or_chain_topology(bond2572).
unmarked(bond2572).
is_atom(atom_118_1).
atom_number(molecule118,atom_118_1,1).
atom_coordinate_x(atom_118_1,4.6048).
atom_coordinate_y(atom_118_1,-1.3262).
atom_coordinate_z(atom_118_1,0.0000).
atom_symbol(atom_118_1,c).
mass_difference(atom_118_1,0).
charge(atom_118_1,0).
atom_atom_mapping_number(atom_118_1,0).
is_atom(atom_118_2).
atom_number(molecule118,atom_118_2,2).
atom_coordinate_x(atom_118_2,5.7560).
atom_coordinate_y(atom_118_2,-1.9893).
atom_coordinate_z(atom_118_2,0.0000).
atom_symbol(atom_118_2,c).
mass_difference(atom_118_2,0).
charge(atom_118_2,0).
atom_atom_mapping_number(atom_118_2,0).
is_atom(atom_118_3).
atom_number(molecule118,atom_118_3,3).
atom_coordinate_x(atom_118_3,6.9072).
atom_coordinate_y(atom_118_3,-1.3262).
atom_coordinate_z(atom_118_3,0.0000).
atom_symbol(atom_118_3,c).
mass_difference(atom_118_3,0).
charge(atom_118_3,0).
atom_atom_mapping_number(atom_118_3,0).
is_atom(atom_118_4).
atom_number(molecule118,atom_118_4,4).
atom_coordinate_x(atom_118_4,8.0584).
atom_coordinate_y(atom_118_4,-1.9893).
atom_coordinate_z(atom_118_4,0.0000).
atom_symbol(atom_118_4,c).
mass_difference(atom_118_4,0).
charge(atom_118_4,0).
atom_atom_mapping_number(atom_118_4,0).
is_atom(atom_118_5).
atom_number(molecule118,atom_118_5,5).
atom_coordinate_x(atom_118_5,8.0584).
atom_coordinate_y(atom_118_5,-3.3247).
atom_coordinate_z(atom_118_5,0.0000).
atom_symbol(atom_118_5,c).
mass_difference(atom_118_5,0).
charge(atom_118_5,0).
atom_atom_mapping_number(atom_118_5,0).
is_atom(atom_118_6).
atom_number(molecule118,atom_118_6,6).
atom_coordinate_x(atom_118_6,6.9072).
atom_coordinate_y(atom_118_6,-3.9878).
atom_coordinate_z(atom_118_6,0.0000).
atom_symbol(atom_118_6,c).
mass_difference(atom_118_6,0).
charge(atom_118_6,0).
atom_atom_mapping_number(atom_118_6,0).
is_atom(atom_118_7).
atom_number(molecule118,atom_118_7,7).
atom_coordinate_x(atom_118_7,5.7560).
atom_coordinate_y(atom_118_7,-3.3247).
atom_coordinate_z(atom_118_7,0.0000).
atom_symbol(atom_118_7,c).
mass_difference(atom_118_7,0).
charge(atom_118_7,0).
atom_atom_mapping_number(atom_118_7,0).
is_atom(atom_118_8).
atom_number(molecule118,atom_118_8,8).
atom_coordinate_x(atom_118_8,9.2096).
atom_coordinate_y(atom_118_8,-3.9878).
atom_coordinate_z(atom_118_8,0.0000).
atom_symbol(atom_118_8,o).
mass_difference(atom_118_8,0).
charge(atom_118_8,0).
atom_atom_mapping_number(atom_118_8,0).
is_atom(atom_118_9).
atom_number(molecule118,atom_118_9,9).
atom_coordinate_x(atom_118_9,3.4536).
atom_coordinate_y(atom_118_9,-1.9893).
atom_coordinate_z(atom_118_9,0.0000).
atom_symbol(atom_118_9,c).
mass_difference(atom_118_9,0).
charge(atom_118_9,0).
atom_atom_mapping_number(atom_118_9,0).
is_atom(atom_118_10).
atom_number(molecule118,atom_118_10,10).
atom_coordinate_x(atom_118_10,3.4536).
atom_coordinate_y(atom_118_10,-3.3247).
atom_coordinate_z(atom_118_10,0.0000).
atom_symbol(atom_118_10,c).
mass_difference(atom_118_10,0).
charge(atom_118_10,0).
atom_atom_mapping_number(atom_118_10,0).
is_atom(atom_118_11).
atom_number(molecule118,atom_118_11,11).
atom_coordinate_x(atom_118_11,2.3024).
atom_coordinate_y(atom_118_11,-3.9878).
atom_coordinate_z(atom_118_11,0.0000).
atom_symbol(atom_118_11,c).
mass_difference(atom_118_11,0).
charge(atom_118_11,0).
atom_atom_mapping_number(atom_118_11,0).
is_atom(atom_118_12).
atom_number(molecule118,atom_118_12,12).
atom_coordinate_x(atom_118_12,1.1512).
atom_coordinate_y(atom_118_12,-3.3247).
atom_coordinate_z(atom_118_12,0.0000).
atom_symbol(atom_118_12,c).
mass_difference(atom_118_12,0).
charge(atom_118_12,0).
atom_atom_mapping_number(atom_118_12,0).
is_atom(atom_118_13).
atom_number(molecule118,atom_118_13,13).
atom_coordinate_x(atom_118_13,1.1512).
atom_coordinate_y(atom_118_13,-1.9893).
atom_coordinate_z(atom_118_13,0.0000).
atom_symbol(atom_118_13,c).
mass_difference(atom_118_13,0).
charge(atom_118_13,0).
atom_atom_mapping_number(atom_118_13,0).
is_atom(atom_118_14).
atom_number(molecule118,atom_118_14,14).
atom_coordinate_x(atom_118_14,2.3024).
atom_coordinate_y(atom_118_14,-1.3262).
atom_coordinate_z(atom_118_14,0.0000).
atom_symbol(atom_118_14,c).
mass_difference(atom_118_14,0).
charge(atom_118_14,0).
atom_atom_mapping_number(atom_118_14,0).
is_atom(atom_118_15).
atom_number(molecule118,atom_118_15,15).
atom_coordinate_x(atom_118_15,0.0000).
atom_coordinate_y(atom_118_15,-3.9878).
atom_coordinate_z(atom_118_15,0.0000).
atom_symbol(atom_118_15,o).
mass_difference(atom_118_15,0).
charge(atom_118_15,0).
atom_atom_mapping_number(atom_118_15,0).
is_atom(atom_118_16).
atom_number(molecule118,atom_118_16,16).
atom_coordinate_x(atom_118_16,4.6048).
atom_coordinate_y(atom_118_16,0.0000).
atom_coordinate_z(atom_118_16,0.0000).
atom_symbol(atom_118_16,o).
mass_difference(atom_118_16,0).
charge(atom_118_16,0).
atom_atom_mapping_number(atom_118_16,0).
dsstox_rid(molecule118,22425).
dsstox_cid(molecule118,2425).
dsstox_generic_sid(molecule118,22425).
% const6ad8b33c1b2c4fcb9e6b89056fc6ddf5e53ab6e20946179c7850f434 --> 118_NCTRER_v4b
dsstox_fileid(molecule118,const6ad8b33c1b2c4fcb9e6b89056fc6ddf5e53ab6e20946179c7850f434).
structure_formula(molecule118,c13h10o3).
structure_molecularweight(molecule118,214.2167).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule118,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule118,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule118,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constc7dcde82867ea006d941440c9f084715279c36429128bd7b2c4383fd --> 4,4'-dihydoxy-benzophenone
testsubstance_chemicalname(molecule118,constc7dcde82867ea006d941440c9f084715279c36429128bd7b2c4383fd).
% const9fce4103a019fcc043ec221b28d4de5210cc09cd8cccbe13a59da1ea --> 611-99-4
testsubstance_casrn(molecule118,const9fce4103a019fcc043ec221b28d4de5210cc09cd8cccbe13a59da1ea).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule118,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const50d57e6cc901272c9f7c4a9f26ec9cfd7966dc775a08fe26a76df9da --> bis(4-hydroxyphenyl)methanone
structure_chemicalname_iupac(molecule118,const50d57e6cc901272c9f7c4a9f26ec9cfd7966dc775a08fe26a76df9da).
% const2f8549a286f1baee00c5011508fa08d032a10fd9e4a3ad69a58a6a6d --> C(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)=O
structure_smiles(molecule118,const2f8549a286f1baee00c5011508fa08d032a10fd9e4a3ad69a58a6a6d).
% const2f8549a286f1baee00c5011508fa08d032a10fd9e4a3ad69a58a6a6d --> C(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)=O
structure_parent_smiles(molecule118,const2f8549a286f1baee00c5011508fa08d032a10fd9e4a3ad69a58a6a6d).
% const236a30ab52c71c2fc4f071866298c1fda74014e982af2b7d4df8a686 --> InChI=1/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H
structure_inchi(molecule118,const236a30ab52c71c2fc4f071866298c1fda74014e982af2b7d4df8a686).
% constef992b9751d2aad62bf0bdc9687a1d62fd1be13a59804ab67cfbfaf6 --> RXNYJUSEXLAVNQ-UHFFFAOYAR
structure_inchikey(molecule118,constef992b9751d2aad62bf0bdc9687a1d62fd1be13a59804ab67cfbfaf6).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule118,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule118,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule118,rat).
% conste528be38e02f2167f6f29d448cfab962da6672ba92b9562825a912b2 --> Diphenylmethanes Benzophenone
chemclass_erb(molecule118,conste528be38e02f2167f6f29d448cfab962da6672ba92b9562825a912b2).
er_rba(molecule118,0.0035).
log_er_rba(molecule118,-2.46).
mean_er_rba_chemclass(molecule118,0.0087).
f1_ring(molecule118,1).
f2_aromaticring(molecule118,1).
f3_phenolicring(molecule118,1).
f4_heteroatom(molecule118,0).
f5_phenol3nphenyl(molecule118,1).
f6_otherkeyfeatures(molecule118,0).
logp(molecule118,2.19).
number_of_atoms(molecule119,13).
number_of_bonds(molecule119,13).
number_of_atom_lists(molecule119,0).
has_binding_with(atom_119_1,atom_119_2).
first_bound_atom(bond2573,atom_119_1).
second_bound_atom(bond2573,atom_119_2).
single_bond(bond2573).
non_stereo_bond(bond2573).
either_ring_or_chain_topology(bond2573).
unmarked(bond2573).
has_binding_with(atom_119_2,atom_119_3).
first_bound_atom(bond2574,atom_119_2).
second_bound_atom(bond2574,atom_119_3).
double_bond(bond2574).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2574).
either_ring_or_chain_topology(bond2574).
unmarked(bond2574).
has_binding_with(atom_119_2,atom_119_7).
first_bound_atom(bond2575,atom_119_2).
second_bound_atom(bond2575,atom_119_7).
single_bond(bond2575).
non_stereo_bond(bond2575).
either_ring_or_chain_topology(bond2575).
unmarked(bond2575).
has_binding_with(atom_119_3,atom_119_4).
first_bound_atom(bond2576,atom_119_3).
second_bound_atom(bond2576,atom_119_4).
single_bond(bond2576).
non_stereo_bond(bond2576).
either_ring_or_chain_topology(bond2576).
unmarked(bond2576).
has_binding_with(atom_119_3,atom_119_9).
first_bound_atom(bond2577,atom_119_3).
second_bound_atom(bond2577,atom_119_9).
single_bond(bond2577).
non_stereo_bond(bond2577).
either_ring_or_chain_topology(bond2577).
unmarked(bond2577).
has_binding_with(atom_119_4,atom_119_5).
first_bound_atom(bond2578,atom_119_4).
second_bound_atom(bond2578,atom_119_5).
double_bond(bond2578).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2578).
either_ring_or_chain_topology(bond2578).
unmarked(bond2578).
has_binding_with(atom_119_5,atom_119_6).
first_bound_atom(bond2579,atom_119_5).
second_bound_atom(bond2579,atom_119_6).
single_bond(bond2579).
non_stereo_bond(bond2579).
either_ring_or_chain_topology(bond2579).
unmarked(bond2579).
has_binding_with(atom_119_6,atom_119_7).
first_bound_atom(bond2580,atom_119_6).
second_bound_atom(bond2580,atom_119_7).
double_bond(bond2580).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2580).
either_ring_or_chain_topology(bond2580).
unmarked(bond2580).
has_binding_with(atom_119_6,atom_119_8).
first_bound_atom(bond2581,atom_119_6).
second_bound_atom(bond2581,atom_119_8).
single_bond(bond2581).
non_stereo_bond(bond2581).
either_ring_or_chain_topology(bond2581).
unmarked(bond2581).
has_binding_with(atom_119_9,atom_119_10).
first_bound_atom(bond2582,atom_119_9).
second_bound_atom(bond2582,atom_119_10).
single_bond(bond2582).
non_stereo_bond(bond2582).
either_ring_or_chain_topology(bond2582).
unmarked(bond2582).
has_binding_with(atom_119_10,atom_119_11).
first_bound_atom(bond2583,atom_119_10).
second_bound_atom(bond2583,atom_119_11).
single_bond(bond2583).
non_stereo_bond(bond2583).
either_ring_or_chain_topology(bond2583).
unmarked(bond2583).
has_binding_with(atom_119_11,atom_119_12).
first_bound_atom(bond2584,atom_119_11).
second_bound_atom(bond2584,atom_119_12).
double_bond(bond2584).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2584).
either_ring_or_chain_topology(bond2584).
unmarked(bond2584).
has_binding_with(atom_119_11,atom_119_13).
first_bound_atom(bond2585,atom_119_11).
second_bound_atom(bond2585,atom_119_13).
single_bond(bond2585).
non_stereo_bond(bond2585).
either_ring_or_chain_topology(bond2585).
unmarked(bond2585).
is_atom(atom_119_1).
atom_number(molecule119,atom_119_1,1).
atom_coordinate_x(atom_119_1,5.7574).
atom_coordinate_y(atom_119_1,-3.9915).
atom_coordinate_z(atom_119_1,0.0000).
atom_symbol(atom_119_1,cl).
mass_difference(atom_119_1,0).
charge(atom_119_1,0).
atom_atom_mapping_number(atom_119_1,0).
is_atom(atom_119_2).
atom_number(molecule119,atom_119_2,2).
atom_coordinate_x(atom_119_2,5.7574).
atom_coordinate_y(atom_119_2,-2.6610).
atom_coordinate_z(atom_119_2,0.0000).
atom_symbol(atom_119_2,c).
mass_difference(atom_119_2,0).
charge(atom_119_2,0).
atom_atom_mapping_number(atom_119_2,0).
is_atom(atom_119_3).
atom_number(molecule119,atom_119_3,3).
atom_coordinate_x(atom_119_3,4.6043).
atom_coordinate_y(atom_119_3,-1.9998).
atom_coordinate_z(atom_119_3,0.0000).
atom_symbol(atom_119_3,c).
mass_difference(atom_119_3,0).
charge(atom_119_3,0).
atom_atom_mapping_number(atom_119_3,0).
is_atom(atom_119_4).
atom_number(molecule119,atom_119_4,4).
atom_coordinate_x(atom_119_4,4.6043).
atom_coordinate_y(atom_119_4,-0.6693).
atom_coordinate_z(atom_119_4,0.0000).
atom_symbol(atom_119_4,c).
mass_difference(atom_119_4,0).
charge(atom_119_4,0).
atom_atom_mapping_number(atom_119_4,0).
is_atom(atom_119_5).
atom_number(molecule119,atom_119_5,5).
atom_coordinate_x(atom_119_5,5.7574).
atom_coordinate_y(atom_119_5,0.0000).
atom_coordinate_z(atom_119_5,0.0000).
atom_symbol(atom_119_5,c).
mass_difference(atom_119_5,0).
charge(atom_119_5,0).
atom_atom_mapping_number(atom_119_5,0).
is_atom(atom_119_6).
atom_number(molecule119,atom_119_6,6).
atom_coordinate_x(atom_119_6,6.9105).
atom_coordinate_y(atom_119_6,-0.6693).
atom_coordinate_z(atom_119_6,0.0000).
atom_symbol(atom_119_6,c).
mass_difference(atom_119_6,0).
charge(atom_119_6,0).
atom_atom_mapping_number(atom_119_6,0).
is_atom(atom_119_7).
atom_number(molecule119,atom_119_7,7).
atom_coordinate_x(atom_119_7,6.9105).
atom_coordinate_y(atom_119_7,-1.9998).
atom_coordinate_z(atom_119_7,0.0000).
atom_symbol(atom_119_7,c).
mass_difference(atom_119_7,0).
charge(atom_119_7,0).
atom_atom_mapping_number(atom_119_7,0).
is_atom(atom_119_8).
atom_number(molecule119,atom_119_8,8).
atom_coordinate_x(atom_119_8,8.0636).
atom_coordinate_y(atom_119_8,0.0000).
atom_coordinate_z(atom_119_8,0.0000).
atom_symbol(atom_119_8,cl).
mass_difference(atom_119_8,0).
charge(atom_119_8,0).
atom_atom_mapping_number(atom_119_8,0).
is_atom(atom_119_9).
atom_number(molecule119,atom_119_9,9).
atom_coordinate_x(atom_119_9,3.4593).
atom_coordinate_y(atom_119_9,-2.6610).
atom_coordinate_z(atom_119_9,0.0000).
atom_symbol(atom_119_9,o).
mass_difference(atom_119_9,0).
charge(atom_119_9,0).
atom_atom_mapping_number(atom_119_9,0).
is_atom(atom_119_10).
atom_number(molecule119,atom_119_10,10).
atom_coordinate_x(atom_119_10,2.3062).
atom_coordinate_y(atom_119_10,-1.9998).
atom_coordinate_z(atom_119_10,0.0000).
atom_symbol(atom_119_10,c).
mass_difference(atom_119_10,0).
charge(atom_119_10,0).
atom_atom_mapping_number(atom_119_10,0).
is_atom(atom_119_11).
atom_number(molecule119,atom_119_11,11).
atom_coordinate_x(atom_119_11,1.1531).
atom_coordinate_y(atom_119_11,-2.6610).
atom_coordinate_z(atom_119_11,0.0000).
atom_symbol(atom_119_11,c).
mass_difference(atom_119_11,0).
charge(atom_119_11,0).
atom_atom_mapping_number(atom_119_11,0).
is_atom(atom_119_12).
atom_number(molecule119,atom_119_12,12).
atom_coordinate_x(atom_119_12,1.1531).
atom_coordinate_y(atom_119_12,-3.9915).
atom_coordinate_z(atom_119_12,0.0000).
atom_symbol(atom_119_12,o).
mass_difference(atom_119_12,0).
charge(atom_119_12,0).
atom_atom_mapping_number(atom_119_12,0).
is_atom(atom_119_13).
atom_number(molecule119,atom_119_13,13).
atom_coordinate_x(atom_119_13,0.0000).
atom_coordinate_y(atom_119_13,-1.9998).
atom_coordinate_z(atom_119_13,0.0000).
atom_symbol(atom_119_13,o).
mass_difference(atom_119_13,0).
charge(atom_119_13,0).
atom_atom_mapping_number(atom_119_13,0).
dsstox_rid(molecule119,22426).
dsstox_cid(molecule119,442).
dsstox_generic_sid(molecule119,20442).
% const3be707dca94b3644c053e981a0bd2b97bbcda26bbf831dd0b26ac243 --> 119_NCTRER_v4b
dsstox_fileid(molecule119,const3be707dca94b3644c053e981a0bd2b97bbcda26bbf831dd0b26ac243).
structure_formula(molecule119,c8h6cl2o3).
structure_molecularweight(molecule119,221.0374).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule119,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule119,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule119,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constf1b734fe2658f5017a790a24728735e298529605706caaa2c49358e5 --> 2,4-D (2,4-dichlorophenoxyacetic acid)
testsubstance_chemicalname(molecule119,constf1b734fe2658f5017a790a24728735e298529605706caaa2c49358e5).
% constcfcacf2b75b5d1d42650f4743ad7edfb1463183550bbe10b6923b62c --> 94-75-7
testsubstance_casrn(molecule119,constcfcacf2b75b5d1d42650f4743ad7edfb1463183550bbe10b6923b62c).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule119,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constdc396e80e7a01ca9ecab7be879dd3c8ddd7e5c6767515d0bbbb50ba0 --> (2,4-dichlorophenoxy)acetic acid
structure_chemicalname_iupac(molecule119,constdc396e80e7a01ca9ecab7be879dd3c8ddd7e5c6767515d0bbbb50ba0).
% const420bd5039e54fa37ebba8b22add637477738bf2208b82998f895a377 --> ClC1=C(C=CC(=C1)Cl)OCC(=O)O
structure_smiles(molecule119,const420bd5039e54fa37ebba8b22add637477738bf2208b82998f895a377).
% const420bd5039e54fa37ebba8b22add637477738bf2208b82998f895a377 --> ClC1=C(C=CC(=C1)Cl)OCC(=O)O
structure_parent_smiles(molecule119,const420bd5039e54fa37ebba8b22add637477738bf2208b82998f895a377).
% const9d4d83684011624aae54e241e5f33b72980dd03b13fab06aa2d73463 --> InChI=1/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/f/h11H
structure_inchi(molecule119,const9d4d83684011624aae54e241e5f33b72980dd03b13fab06aa2d73463).
% const23c7fd98ae9d18de27effa85875f584f27a07c8007828b8745a14c58 --> OVSKIKFHRZPJSS-WXRBYKJCCM
structure_inchikey(molecule119,const23c7fd98ae9d18de27effa85875f584f27a07c8007828b8745a14c58).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule119,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule119,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule119,rat).
chemclass_erb(molecule119,misc).
er_rba(molecule119,0).
log_er_rba(molecule119,-10000).
f1_ring(molecule119,1).
f2_aromaticring(molecule119,1).
f3_phenolicring(molecule119,0).
f4_heteroatom(molecule119,0).
f5_phenol3nphenyl(molecule119,0).
f6_otherkeyfeatures(molecule119,0).
logp(molecule119,2.62).
number_of_atoms(molecule120,15).
number_of_bonds(molecule120,16).
number_of_atom_lists(molecule120,0).
has_binding_with(atom_120_1,atom_120_2).
first_bound_atom(bond2586,atom_120_1).
second_bound_atom(bond2586,atom_120_2).
single_bond(bond2586).
non_stereo_bond(bond2586).
either_ring_or_chain_topology(bond2586).
unmarked(bond2586).
has_binding_with(atom_120_2,atom_120_3).
first_bound_atom(bond2587,atom_120_2).
second_bound_atom(bond2587,atom_120_3).
double_bond(bond2587).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2587).
either_ring_or_chain_topology(bond2587).
unmarked(bond2587).
has_binding_with(atom_120_2,atom_120_7).
first_bound_atom(bond2588,atom_120_2).
second_bound_atom(bond2588,atom_120_7).
single_bond(bond2588).
non_stereo_bond(bond2588).
either_ring_or_chain_topology(bond2588).
unmarked(bond2588).
has_binding_with(atom_120_3,atom_120_4).
first_bound_atom(bond2589,atom_120_3).
second_bound_atom(bond2589,atom_120_4).
single_bond(bond2589).
non_stereo_bond(bond2589).
either_ring_or_chain_topology(bond2589).
unmarked(bond2589).
has_binding_with(atom_120_4,atom_120_5).
first_bound_atom(bond2590,atom_120_4).
second_bound_atom(bond2590,atom_120_5).
double_bond(bond2590).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2590).
either_ring_or_chain_topology(bond2590).
unmarked(bond2590).
has_binding_with(atom_120_5,atom_120_6).
first_bound_atom(bond2591,atom_120_5).
second_bound_atom(bond2591,atom_120_6).
single_bond(bond2591).
non_stereo_bond(bond2591).
either_ring_or_chain_topology(bond2591).
unmarked(bond2591).
has_binding_with(atom_120_5,atom_120_8).
first_bound_atom(bond2592,atom_120_5).
second_bound_atom(bond2592,atom_120_8).
single_bond(bond2592).
non_stereo_bond(bond2592).
either_ring_or_chain_topology(bond2592).
unmarked(bond2592).
has_binding_with(atom_120_6,atom_120_7).
first_bound_atom(bond2593,atom_120_6).
second_bound_atom(bond2593,atom_120_7).
double_bond(bond2593).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2593).
either_ring_or_chain_topology(bond2593).
unmarked(bond2593).
has_binding_with(atom_120_8,atom_120_9).
first_bound_atom(bond2594,atom_120_8).
second_bound_atom(bond2594,atom_120_9).
single_bond(bond2594).
non_stereo_bond(bond2594).
either_ring_or_chain_topology(bond2594).
unmarked(bond2594).
has_binding_with(atom_120_9,atom_120_10).
first_bound_atom(bond2595,atom_120_9).
second_bound_atom(bond2595,atom_120_10).
double_bond(bond2595).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2595).
either_ring_or_chain_topology(bond2595).
unmarked(bond2595).
has_binding_with(atom_120_9,atom_120_14).
first_bound_atom(bond2596,atom_120_9).
second_bound_atom(bond2596,atom_120_14).
single_bond(bond2596).
non_stereo_bond(bond2596).
either_ring_or_chain_topology(bond2596).
unmarked(bond2596).
has_binding_with(atom_120_10,atom_120_11).
first_bound_atom(bond2597,atom_120_10).
second_bound_atom(bond2597,atom_120_11).
single_bond(bond2597).
non_stereo_bond(bond2597).
either_ring_or_chain_topology(bond2597).
unmarked(bond2597).
has_binding_with(atom_120_11,atom_120_12).
first_bound_atom(bond2598,atom_120_11).
second_bound_atom(bond2598,atom_120_12).
double_bond(bond2598).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2598).
either_ring_or_chain_topology(bond2598).
unmarked(bond2598).
has_binding_with(atom_120_12,atom_120_13).
first_bound_atom(bond2599,atom_120_12).
second_bound_atom(bond2599,atom_120_13).
single_bond(bond2599).
non_stereo_bond(bond2599).
either_ring_or_chain_topology(bond2599).
unmarked(bond2599).
has_binding_with(atom_120_12,atom_120_15).
first_bound_atom(bond2600,atom_120_12).
second_bound_atom(bond2600,atom_120_15).
single_bond(bond2600).
non_stereo_bond(bond2600).
either_ring_or_chain_topology(bond2600).
unmarked(bond2600).
has_binding_with(atom_120_13,atom_120_14).
first_bound_atom(bond2601,atom_120_13).
second_bound_atom(bond2601,atom_120_14).
double_bond(bond2601).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2601).
either_ring_or_chain_topology(bond2601).
unmarked(bond2601).
is_atom(atom_120_1).
atom_number(molecule120,atom_120_1,1).
atom_coordinate_x(atom_120_1,9.2080).
atom_coordinate_y(atom_120_1,-2.6611).
atom_coordinate_z(atom_120_1,0.0000).
atom_symbol(atom_120_1,n).
mass_difference(atom_120_1,0).
charge(atom_120_1,0).
atom_atom_mapping_number(atom_120_1,0).
is_atom(atom_120_2).
atom_number(molecule120,atom_120_2,2).
atom_coordinate_x(atom_120_2,8.0570).
atom_coordinate_y(atom_120_2,-1.9981).
atom_coordinate_z(atom_120_2,0.0000).
atom_symbol(atom_120_2,c).
mass_difference(atom_120_2,0).
charge(atom_120_2,0).
atom_atom_mapping_number(atom_120_2,0).
is_atom(atom_120_3).
atom_number(molecule120,atom_120_3,3).
atom_coordinate_x(atom_120_3,6.9060).
atom_coordinate_y(atom_120_3,-2.6611).
atom_coordinate_z(atom_120_3,0.0000).
atom_symbol(atom_120_3,c).
mass_difference(atom_120_3,0).
charge(atom_120_3,0).
atom_atom_mapping_number(atom_120_3,0).
is_atom(atom_120_4).
atom_number(molecule120,atom_120_4,4).
atom_coordinate_x(atom_120_4,5.7550).
atom_coordinate_y(atom_120_4,-1.9981).
atom_coordinate_z(atom_120_4,0.0000).
atom_symbol(atom_120_4,c).
mass_difference(atom_120_4,0).
charge(atom_120_4,0).
atom_atom_mapping_number(atom_120_4,0).
is_atom(atom_120_5).
atom_number(molecule120,atom_120_5,5).
atom_coordinate_x(atom_120_5,5.7550).
atom_coordinate_y(atom_120_5,-0.6630).
atom_coordinate_z(atom_120_5,0.0000).
atom_symbol(atom_120_5,c).
mass_difference(atom_120_5,0).
charge(atom_120_5,0).
atom_atom_mapping_number(atom_120_5,0).
is_atom(atom_120_6).
atom_number(molecule120,atom_120_6,6).
atom_coordinate_x(atom_120_6,6.9060).
atom_coordinate_y(atom_120_6,0.0000).
atom_coordinate_z(atom_120_6,0.0000).
atom_symbol(atom_120_6,c).
mass_difference(atom_120_6,0).
charge(atom_120_6,0).
atom_atom_mapping_number(atom_120_6,0).
is_atom(atom_120_7).
atom_number(molecule120,atom_120_7,7).
atom_coordinate_x(atom_120_7,8.0570).
atom_coordinate_y(atom_120_7,-0.6630).
atom_coordinate_z(atom_120_7,0.0000).
atom_symbol(atom_120_7,c).
mass_difference(atom_120_7,0).
charge(atom_120_7,0).
atom_atom_mapping_number(atom_120_7,0).
is_atom(atom_120_8).
atom_number(molecule120,atom_120_8,8).
atom_coordinate_x(atom_120_8,4.6040).
atom_coordinate_y(atom_120_8,0.0000).
atom_coordinate_z(atom_120_8,0.0000).
atom_symbol(atom_120_8,o).
mass_difference(atom_120_8,0).
charge(atom_120_8,0).
atom_atom_mapping_number(atom_120_8,0).
is_atom(atom_120_9).
atom_number(molecule120,atom_120_9,9).
atom_coordinate_x(atom_120_9,3.4530).
atom_coordinate_y(atom_120_9,-0.6630).
atom_coordinate_z(atom_120_9,0.0000).
atom_symbol(atom_120_9,c).
mass_difference(atom_120_9,0).
charge(atom_120_9,0).
atom_atom_mapping_number(atom_120_9,0).
is_atom(atom_120_10).
atom_number(molecule120,atom_120_10,10).
atom_coordinate_x(atom_120_10,3.4530).
atom_coordinate_y(atom_120_10,-1.9981).
atom_coordinate_z(atom_120_10,0.0000).
atom_symbol(atom_120_10,c).
mass_difference(atom_120_10,0).
charge(atom_120_10,0).
atom_atom_mapping_number(atom_120_10,0).
is_atom(atom_120_11).
atom_number(molecule120,atom_120_11,11).
atom_coordinate_x(atom_120_11,2.3020).
atom_coordinate_y(atom_120_11,-2.6611).
atom_coordinate_z(atom_120_11,0.0000).
atom_symbol(atom_120_11,c).
mass_difference(atom_120_11,0).
charge(atom_120_11,0).
atom_atom_mapping_number(atom_120_11,0).
is_atom(atom_120_12).
atom_number(molecule120,atom_120_12,12).
atom_coordinate_x(atom_120_12,1.1510).
atom_coordinate_y(atom_120_12,-1.9981).
atom_coordinate_z(atom_120_12,0.0000).
atom_symbol(atom_120_12,c).
mass_difference(atom_120_12,0).
charge(atom_120_12,0).
atom_atom_mapping_number(atom_120_12,0).
is_atom(atom_120_13).
atom_number(molecule120,atom_120_13,13).
atom_coordinate_x(atom_120_13,1.1510).
atom_coordinate_y(atom_120_13,-0.6630).
atom_coordinate_z(atom_120_13,0.0000).
atom_symbol(atom_120_13,c).
mass_difference(atom_120_13,0).
charge(atom_120_13,0).
atom_atom_mapping_number(atom_120_13,0).
is_atom(atom_120_14).
atom_number(molecule120,atom_120_14,14).
atom_coordinate_x(atom_120_14,2.3020).
atom_coordinate_y(atom_120_14,0.0000).
atom_coordinate_z(atom_120_14,0.0000).
atom_symbol(atom_120_14,c).
mass_difference(atom_120_14,0).
charge(atom_120_14,0).
atom_atom_mapping_number(atom_120_14,0).
is_atom(atom_120_15).
atom_number(molecule120,atom_120_15,15).
atom_coordinate_x(atom_120_15,0.0000).
atom_coordinate_y(atom_120_15,-2.6611).
atom_coordinate_z(atom_120_15,0.0000).
atom_symbol(atom_120_15,n).
mass_difference(atom_120_15,0).
charge(atom_120_15,0).
atom_atom_mapping_number(atom_120_15,0).
dsstox_rid(molecule120,22427).
dsstox_cid(molecule120,1094).
dsstox_generic_sid(molecule120,21094).
% constd217c03c1b6d2510d611bd20aacffdd864318b65fbb7f30603154d41 --> 120_NCTRER_v4b
dsstox_fileid(molecule120,constd217c03c1b6d2510d611bd20aacffdd864318b65fbb7f30603154d41).
structure_formula(molecule120,c12h12n2o).
structure_molecularweight(molecule120,200.2365).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule120,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule120,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule120,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constbcadd2c13b2af26ffd68a09d9624c13576579358d5e39d221bb3619d --> 4-aminophenyl ether
testsubstance_chemicalname(molecule120,constbcadd2c13b2af26ffd68a09d9624c13576579358d5e39d221bb3619d).
% conste3ad93f7d1f574bf6d792bebe1996da3c910aca7c1711be1f52b78b6 --> 101-80-4
testsubstance_casrn(molecule120,conste3ad93f7d1f574bf6d792bebe1996da3c910aca7c1711be1f52b78b6).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule120,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constf5c57a67ae95b909f5f2651ada073a1185ac060258783407d408e94a --> 4,4'-oxydianiline
structure_chemicalname_iupac(molecule120,constf5c57a67ae95b909f5f2651ada073a1185ac060258783407d408e94a).
% const84f06723617c1a2265babcfe92abbf0db65b867ecb7688e2625e21cb --> NC1=CC=C(C=C1)OC2=CC=C(C=C2)N
structure_smiles(molecule120,const84f06723617c1a2265babcfe92abbf0db65b867ecb7688e2625e21cb).
% const84f06723617c1a2265babcfe92abbf0db65b867ecb7688e2625e21cb --> NC1=CC=C(C=C1)OC2=CC=C(C=C2)N
structure_parent_smiles(molecule120,const84f06723617c1a2265babcfe92abbf0db65b867ecb7688e2625e21cb).
% const71058db0cf75724dbf7a0816a8a2fe20adc1a26928170e11beb8fa1c --> InChI=1/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2
structure_inchi(molecule120,const71058db0cf75724dbf7a0816a8a2fe20adc1a26928170e11beb8fa1c).
% const46d2d5c5acea7b76e789916d2c48e2892434c80a1176d8992eb664b2 --> HLBLWEWZXPIGSM-UHFFFAOYAM
structure_inchikey(molecule120,const46d2d5c5acea7b76e789916d2c48e2892434c80a1176d8992eb664b2).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule120,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule120,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule120,rat).
chemclass_erb(molecule120,misc).
er_rba(molecule120,0).
log_er_rba(molecule120,-10000).
f1_ring(molecule120,1).
f2_aromaticring(molecule120,1).
f3_phenolicring(molecule120,0).
f4_heteroatom(molecule120,0).
f5_phenol3nphenyl(molecule120,0).
f6_otherkeyfeatures(molecule120,0).
logp(molecule120,2.22).
number_of_atoms(molecule121,26).
number_of_bonds(molecule121,28).
number_of_atom_lists(molecule121,0).
has_binding_with(atom_121_1,atom_121_2).
first_bound_atom(bond2602,atom_121_1).
second_bound_atom(bond2602,atom_121_2).
single_bond(bond2602).
non_stereo_bond(bond2602).
either_ring_or_chain_topology(bond2602).
unmarked(bond2602).
has_binding_with(atom_121_1,atom_121_18).
first_bound_atom(bond2603,atom_121_1).
second_bound_atom(bond2603,atom_121_18).
single_bond(bond2603).
non_stereo_bond(bond2603).
either_ring_or_chain_topology(bond2603).
unmarked(bond2603).
has_binding_with(atom_121_2,atom_121_3).
first_bound_atom(bond2604,atom_121_2).
second_bound_atom(bond2604,atom_121_3).
single_bond(bond2604).
non_stereo_bond(bond2604).
either_ring_or_chain_topology(bond2604).
unmarked(bond2604).
has_binding_with(atom_121_3,atom_121_4).
first_bound_atom(bond2605,atom_121_3).
second_bound_atom(bond2605,atom_121_4).
single_bond(bond2605).
non_stereo_bond(bond2605).
either_ring_or_chain_topology(bond2605).
unmarked(bond2605).
has_binding_with(atom_121_4,atom_121_5).
first_bound_atom(bond2606,atom_121_4).
second_bound_atom(bond2606,atom_121_5).
single_bond(bond2606).
non_stereo_bond(bond2606).
either_ring_or_chain_topology(bond2606).
unmarked(bond2606).
has_binding_with(atom_121_5,atom_121_6).
first_bound_atom(bond2607,atom_121_5).
second_bound_atom(bond2607,atom_121_6).
single_bond(bond2607).
non_stereo_bond(bond2607).
either_ring_or_chain_topology(bond2607).
unmarked(bond2607).
has_binding_with(atom_121_6,atom_121_7).
first_bound_atom(bond2608,atom_121_6).
second_bound_atom(bond2608,atom_121_7).
single_bond(bond2608).
non_stereo_bond(bond2608).
either_ring_or_chain_topology(bond2608).
unmarked(bond2608).
has_binding_with(atom_121_7,atom_121_8).
first_bound_atom(bond2609,atom_121_7).
second_bound_atom(bond2609,atom_121_8).
double_bond(bond2609).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2609).
either_ring_or_chain_topology(bond2609).
unmarked(bond2609).
has_binding_with(atom_121_7,atom_121_25).
first_bound_atom(bond2610,atom_121_7).
second_bound_atom(bond2610,atom_121_25).
single_bond(bond2610).
non_stereo_bond(bond2610).
either_ring_or_chain_topology(bond2610).
unmarked(bond2610).
has_binding_with(atom_121_8,atom_121_9).
first_bound_atom(bond2611,atom_121_8).
second_bound_atom(bond2611,atom_121_9).
single_bond(bond2611).
non_stereo_bond(bond2611).
either_ring_or_chain_topology(bond2611).
unmarked(bond2611).
has_binding_with(atom_121_8,atom_121_23).
first_bound_atom(bond2612,atom_121_8).
second_bound_atom(bond2612,atom_121_23).
single_bond(bond2612).
non_stereo_bond(bond2612).
either_ring_or_chain_topology(bond2612).
unmarked(bond2612).
has_binding_with(atom_121_9,atom_121_10).
first_bound_atom(bond2613,atom_121_9).
second_bound_atom(bond2613,atom_121_10).
single_bond(bond2613).
non_stereo_bond(bond2613).
either_ring_or_chain_topology(bond2613).
unmarked(bond2613).
has_binding_with(atom_121_10,atom_121_11).
first_bound_atom(bond2614,atom_121_10).
second_bound_atom(bond2614,atom_121_11).
single_bond(bond2614).
non_stereo_bond(bond2614).
either_ring_or_chain_topology(bond2614).
unmarked(bond2614).
has_binding_with(atom_121_11,atom_121_12).
first_bound_atom(bond2615,atom_121_11).
second_bound_atom(bond2615,atom_121_12).
single_bond(bond2615).
non_stereo_bond(bond2615).
either_ring_or_chain_topology(bond2615).
unmarked(bond2615).
has_binding_with(atom_121_12,atom_121_13).
first_bound_atom(bond2616,atom_121_12).
second_bound_atom(bond2616,atom_121_13).
single_bond(bond2616).
non_stereo_bond(bond2616).
either_ring_or_chain_topology(bond2616).
unmarked(bond2616).
has_binding_with(atom_121_13,atom_121_14).
first_bound_atom(bond2617,atom_121_13).
second_bound_atom(bond2617,atom_121_14).
single_bond(bond2617).
non_stereo_bond(bond2617).
either_ring_or_chain_topology(bond2617).
unmarked(bond2617).
has_binding_with(atom_121_14,atom_121_15).
first_bound_atom(bond2618,atom_121_14).
second_bound_atom(bond2618,atom_121_15).
single_bond(bond2618).
non_stereo_bond(bond2618).
either_ring_or_chain_topology(bond2618).
unmarked(bond2618).
has_binding_with(atom_121_15,atom_121_16).
first_bound_atom(bond2619,atom_121_15).
second_bound_atom(bond2619,atom_121_16).
single_bond(bond2619).
non_stereo_bond(bond2619).
either_ring_or_chain_topology(bond2619).
unmarked(bond2619).
has_binding_with(atom_121_16,atom_121_17).
first_bound_atom(bond2620,atom_121_16).
second_bound_atom(bond2620,atom_121_17).
single_bond(bond2620).
non_stereo_bond(bond2620).
either_ring_or_chain_topology(bond2620).
unmarked(bond2620).
has_binding_with(atom_121_16,atom_121_22).
first_bound_atom(bond2621,atom_121_16).
second_bound_atom(bond2621,atom_121_22).
double_bond(bond2621).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2621).
either_ring_or_chain_topology(bond2621).
unmarked(bond2621).
has_binding_with(atom_121_17,atom_121_18).
first_bound_atom(bond2622,atom_121_17).
second_bound_atom(bond2622,atom_121_18).
single_bond(bond2622).
non_stereo_bond(bond2622).
either_ring_or_chain_topology(bond2622).
unmarked(bond2622).
has_binding_with(atom_121_17,atom_121_20).
first_bound_atom(bond2623,atom_121_17).
second_bound_atom(bond2623,atom_121_20).
double_bond(bond2623).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2623).
either_ring_or_chain_topology(bond2623).
unmarked(bond2623).
has_binding_with(atom_121_19,atom_121_20).
first_bound_atom(bond2624,atom_121_19).
second_bound_atom(bond2624,atom_121_20).
single_bond(bond2624).
non_stereo_bond(bond2624).
either_ring_or_chain_topology(bond2624).
unmarked(bond2624).
has_binding_with(atom_121_19,atom_121_21).
first_bound_atom(bond2625,atom_121_19).
second_bound_atom(bond2625,atom_121_21).
double_bond(bond2625).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2625).
either_ring_or_chain_topology(bond2625).
unmarked(bond2625).
has_binding_with(atom_121_21,atom_121_22).
first_bound_atom(bond2626,atom_121_21).
second_bound_atom(bond2626,atom_121_22).
single_bond(bond2626).
non_stereo_bond(bond2626).
either_ring_or_chain_topology(bond2626).
unmarked(bond2626).
has_binding_with(atom_121_23,atom_121_24).
first_bound_atom(bond2627,atom_121_23).
second_bound_atom(bond2627,atom_121_24).
double_bond(bond2627).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2627).
either_ring_or_chain_topology(bond2627).
unmarked(bond2627).
has_binding_with(atom_121_24,atom_121_26).
first_bound_atom(bond2628,atom_121_24).
second_bound_atom(bond2628,atom_121_26).
single_bond(bond2628).
non_stereo_bond(bond2628).
either_ring_or_chain_topology(bond2628).
unmarked(bond2628).
has_binding_with(atom_121_25,atom_121_26).
first_bound_atom(bond2629,atom_121_25).
second_bound_atom(bond2629,atom_121_26).
double_bond(bond2629).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2629).
either_ring_or_chain_topology(bond2629).
unmarked(bond2629).
is_atom(atom_121_1).
atom_number(molecule121,atom_121_1,1).
atom_coordinate_x(atom_121_1,8.0629).
atom_coordinate_y(atom_121_1,-5.9896).
atom_coordinate_z(atom_121_1,0.0000).
atom_symbol(atom_121_1,c).
mass_difference(atom_121_1,0).
charge(atom_121_1,0).
atom_atom_mapping_number(atom_121_1,0).
is_atom(atom_121_2).
atom_number(molecule121,atom_121_2,2).
atom_coordinate_x(atom_121_2,6.9111).
atom_coordinate_y(atom_121_2,-6.6462).
atom_coordinate_z(atom_121_2,0.0000).
atom_symbol(atom_121_2,c).
mass_difference(atom_121_2,0).
charge(atom_121_2,0).
atom_atom_mapping_number(atom_121_2,0).
is_atom(atom_121_3).
atom_number(molecule121,atom_121_3,3).
atom_coordinate_x(atom_121_3,5.7592).
atom_coordinate_y(atom_121_3,-5.9896).
atom_coordinate_z(atom_121_3,0.0000).
atom_symbol(atom_121_3,o).
mass_difference(atom_121_3,0).
charge(atom_121_3,0).
atom_atom_mapping_number(atom_121_3,0).
is_atom(atom_121_4).
atom_number(molecule121,atom_121_4,4).
atom_coordinate_x(atom_121_4,4.6074).
atom_coordinate_y(atom_121_4,-6.6462).
atom_coordinate_z(atom_121_4,0.0000).
atom_symbol(atom_121_4,c).
mass_difference(atom_121_4,0).
charge(atom_121_4,0).
atom_atom_mapping_number(atom_121_4,0).
is_atom(atom_121_5).
atom_number(molecule121,atom_121_5,5).
atom_coordinate_x(atom_121_5,3.4555).
atom_coordinate_y(atom_121_5,-5.9896).
atom_coordinate_z(atom_121_5,0.0000).
atom_symbol(atom_121_5,c).
mass_difference(atom_121_5,0).
charge(atom_121_5,0).
atom_atom_mapping_number(atom_121_5,0).
is_atom(atom_121_6).
atom_number(molecule121,atom_121_6,6).
atom_coordinate_x(atom_121_6,3.4555).
atom_coordinate_y(atom_121_6,-4.6535).
atom_coordinate_z(atom_121_6,0.0000).
atom_symbol(atom_121_6,o).
mass_difference(atom_121_6,0).
charge(atom_121_6,0).
atom_atom_mapping_number(atom_121_6,0).
is_atom(atom_121_7).
atom_number(molecule121,atom_121_7,7).
atom_coordinate_x(atom_121_7,2.3037).
atom_coordinate_y(atom_121_7,-3.9969).
atom_coordinate_z(atom_121_7,0.0000).
atom_symbol(atom_121_7,c).
mass_difference(atom_121_7,0).
charge(atom_121_7,0).
atom_atom_mapping_number(atom_121_7,0).
is_atom(atom_121_8).
atom_number(molecule121,atom_121_8,8).
atom_coordinate_x(atom_121_8,2.3037).
atom_coordinate_y(atom_121_8,-2.6608).
atom_coordinate_z(atom_121_8,0.0000).
atom_symbol(atom_121_8,c).
mass_difference(atom_121_8,0).
charge(atom_121_8,0).
atom_atom_mapping_number(atom_121_8,0).
is_atom(atom_121_9).
atom_number(molecule121,atom_121_9,9).
atom_coordinate_x(atom_121_9,3.4555).
atom_coordinate_y(atom_121_9,-1.9927).
atom_coordinate_z(atom_121_9,0.0000).
atom_symbol(atom_121_9,o).
mass_difference(atom_121_9,0).
charge(atom_121_9,0).
atom_atom_mapping_number(atom_121_9,0).
is_atom(atom_121_10).
atom_number(molecule121,atom_121_10,10).
atom_coordinate_x(atom_121_10,3.4555).
atom_coordinate_y(atom_121_10,-0.6681).
atom_coordinate_z(atom_121_10,0.0000).
atom_symbol(atom_121_10,c).
mass_difference(atom_121_10,0).
charge(atom_121_10,0).
atom_atom_mapping_number(atom_121_10,0).
is_atom(atom_121_11).
atom_number(molecule121,atom_121_11,11).
atom_coordinate_x(atom_121_11,4.6074).
atom_coordinate_y(atom_121_11,0.0000).
atom_coordinate_z(atom_121_11,0.0000).
atom_symbol(atom_121_11,c).
mass_difference(atom_121_11,0).
charge(atom_121_11,0).
atom_atom_mapping_number(atom_121_11,0).
is_atom(atom_121_12).
atom_number(molecule121,atom_121_12,12).
atom_coordinate_x(atom_121_12,5.7592).
atom_coordinate_y(atom_121_12,-0.6681).
atom_coordinate_z(atom_121_12,0.0000).
atom_symbol(atom_121_12,o).
mass_difference(atom_121_12,0).
charge(atom_121_12,0).
atom_atom_mapping_number(atom_121_12,0).
is_atom(atom_121_13).
atom_number(molecule121,atom_121_13,13).
atom_coordinate_x(atom_121_13,6.9111).
atom_coordinate_y(atom_121_13,0.0000).
atom_coordinate_z(atom_121_13,0.0000).
atom_symbol(atom_121_13,c).
mass_difference(atom_121_13,0).
charge(atom_121_13,0).
atom_atom_mapping_number(atom_121_13,0).
is_atom(atom_121_14).
atom_number(molecule121,atom_121_14,14).
atom_coordinate_x(atom_121_14,8.0629).
atom_coordinate_y(atom_121_14,-0.6681).
atom_coordinate_z(atom_121_14,0.0000).
atom_symbol(atom_121_14,c).
mass_difference(atom_121_14,0).
charge(atom_121_14,0).
atom_atom_mapping_number(atom_121_14,0).
is_atom(atom_121_15).
atom_number(molecule121,atom_121_15,15).
atom_coordinate_x(atom_121_15,8.0629).
atom_coordinate_y(atom_121_15,-1.9927).
atom_coordinate_z(atom_121_15,0.0000).
atom_symbol(atom_121_15,o).
mass_difference(atom_121_15,0).
charge(atom_121_15,0).
atom_atom_mapping_number(atom_121_15,0).
is_atom(atom_121_16).
atom_number(molecule121,atom_121_16,16).
atom_coordinate_x(atom_121_16,9.2148).
atom_coordinate_y(atom_121_16,-2.6608).
atom_coordinate_z(atom_121_16,0.0000).
atom_symbol(atom_121_16,c).
mass_difference(atom_121_16,0).
charge(atom_121_16,0).
atom_atom_mapping_number(atom_121_16,0).
is_atom(atom_121_17).
atom_number(molecule121,atom_121_17,17).
atom_coordinate_x(atom_121_17,9.2148).
atom_coordinate_y(atom_121_17,-3.9969).
atom_coordinate_z(atom_121_17,0.0000).
atom_symbol(atom_121_17,c).
mass_difference(atom_121_17,0).
charge(atom_121_17,0).
atom_atom_mapping_number(atom_121_17,0).
is_atom(atom_121_18).
atom_number(molecule121,atom_121_18,18).
atom_coordinate_x(atom_121_18,8.0629).
atom_coordinate_y(atom_121_18,-4.6535).
atom_coordinate_z(atom_121_18,0.0000).
atom_symbol(atom_121_18,o).
mass_difference(atom_121_18,0).
charge(atom_121_18,0).
atom_atom_mapping_number(atom_121_18,0).
is_atom(atom_121_19).
atom_number(molecule121,atom_121_19,19).
atom_coordinate_x(atom_121_19,11.5185).
atom_coordinate_y(atom_121_19,-3.9969).
atom_coordinate_z(atom_121_19,0.0000).
atom_symbol(atom_121_19,c).
mass_difference(atom_121_19,0).
charge(atom_121_19,0).
atom_atom_mapping_number(atom_121_19,0).
is_atom(atom_121_20).
atom_number(molecule121,atom_121_20,20).
atom_coordinate_x(atom_121_20,10.3666).
atom_coordinate_y(atom_121_20,-4.6535).
atom_coordinate_z(atom_121_20,0.0000).
atom_symbol(atom_121_20,c).
mass_difference(atom_121_20,0).
charge(atom_121_20,0).
atom_atom_mapping_number(atom_121_20,0).
is_atom(atom_121_21).
atom_number(molecule121,atom_121_21,21).
atom_coordinate_x(atom_121_21,11.5185).
atom_coordinate_y(atom_121_21,-2.6608).
atom_coordinate_z(atom_121_21,0.0000).
atom_symbol(atom_121_21,c).
mass_difference(atom_121_21,0).
charge(atom_121_21,0).
atom_atom_mapping_number(atom_121_21,0).
is_atom(atom_121_22).
atom_number(molecule121,atom_121_22,22).
atom_coordinate_x(atom_121_22,10.3666).
atom_coordinate_y(atom_121_22,-1.9927).
atom_coordinate_z(atom_121_22,0.0000).
atom_symbol(atom_121_22,c).
mass_difference(atom_121_22,0).
charge(atom_121_22,0).
atom_atom_mapping_number(atom_121_22,0).
is_atom(atom_121_23).
atom_number(molecule121,atom_121_23,23).
atom_coordinate_x(atom_121_23,1.1518).
atom_coordinate_y(atom_121_23,-1.9927).
atom_coordinate_z(atom_121_23,0.0000).
atom_symbol(atom_121_23,c).
mass_difference(atom_121_23,0).
charge(atom_121_23,0).
atom_atom_mapping_number(atom_121_23,0).
is_atom(atom_121_24).
atom_number(molecule121,atom_121_24,24).
atom_coordinate_x(atom_121_24,0.0000).
atom_coordinate_y(atom_121_24,-2.6608).
atom_coordinate_z(atom_121_24,0.0000).
atom_symbol(atom_121_24,c).
mass_difference(atom_121_24,0).
charge(atom_121_24,0).
atom_atom_mapping_number(atom_121_24,0).
is_atom(atom_121_25).
atom_number(molecule121,atom_121_25,25).
atom_coordinate_x(atom_121_25,1.1518).
atom_coordinate_y(atom_121_25,-4.6535).
atom_coordinate_z(atom_121_25,0.0000).
atom_symbol(atom_121_25,c).
mass_difference(atom_121_25,0).
charge(atom_121_25,0).
atom_atom_mapping_number(atom_121_25,0).
is_atom(atom_121_26).
atom_number(molecule121,atom_121_26,26).
atom_coordinate_x(atom_121_26,0.0000).
atom_coordinate_y(atom_121_26,-3.9969).
atom_coordinate_z(atom_121_26,0.0000).
atom_symbol(atom_121_26,c).
mass_difference(atom_121_26,0).
charge(atom_121_26,0).
atom_atom_mapping_number(atom_121_26,0).
dsstox_rid(molecule121,22428).
dsstox_cid(molecule121,2428).
dsstox_generic_sid(molecule121,22428).
% const0372dc7930a0e43bb4eeedc564aee1052384435e59537ed371cd901d --> 121_NCTRER_v4b
dsstox_fileid(molecule121,const0372dc7930a0e43bb4eeedc564aee1052384435e59537ed371cd901d).
structure_formula(molecule121,c20h24o6).
structure_molecularweight(molecule121,360.406).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule121,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule121,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule121,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const087fb2fadda5cd83c9346a796d92a3f19610ef6e7ee731a08f54f8c1 --> dibenzo-18-crown-6
testsubstance_chemicalname(molecule121,const087fb2fadda5cd83c9346a796d92a3f19610ef6e7ee731a08f54f8c1).
% const9febc8944ddd2daba73867218087b4ddb0021cd1ce92523ad7fca4e5 --> 14187-32-7
testsubstance_casrn(molecule121,const9febc8944ddd2daba73867218087b4ddb0021cd1ce92523ad7fca4e5).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule121,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const6ef374ac41c2971829d314e3588b5d4a0df7625ffaa08340b95a319f --> 6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine
structure_chemicalname_iupac(molecule121,const6ef374ac41c2971829d314e3588b5d4a0df7625ffaa08340b95a319f).
% const77232132208ef50692d8bf32744190c3b94be9809f20a0622d1f8540 --> C12C(OCCOCCOC3=C(OCCOCCO1)C=CC=C3)=CC=CC=2
structure_smiles(molecule121,const77232132208ef50692d8bf32744190c3b94be9809f20a0622d1f8540).
% const77232132208ef50692d8bf32744190c3b94be9809f20a0622d1f8540 --> C12C(OCCOCCOC3=C(OCCOCCO1)C=CC=C3)=CC=CC=2
structure_parent_smiles(molecule121,const77232132208ef50692d8bf32744190c3b94be9809f20a0622d1f8540).
% const8ee7b15bbd3be6cbf85e83da6eb68ed593b0f68662d26ee54571d42a --> InChI=1/C20H24O6/c1-2-6-18-17(5-1)23-13-9-21-11-15-25-19-7-3-4-8-20(19)26-16-12-22-10-14-24-18/h1-8H,9-16H2
structure_inchi(molecule121,const8ee7b15bbd3be6cbf85e83da6eb68ed593b0f68662d26ee54571d42a).
% conste262c01a6611a59c8288ffd99e801e8d2109afd5cdb5e083d730043b --> YSSSPARMOAYJTE-UHFFFAOYAB
structure_inchikey(molecule121,conste262c01a6611a59c8288ffd99e801e8d2109afd5cdb5e083d730043b).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule121,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule121,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule121,rat).
chemclass_erb(molecule121,misc).
er_rba(molecule121,0).
log_er_rba(molecule121,-10000).
f1_ring(molecule121,1).
f2_aromaticring(molecule121,1).
f3_phenolicring(molecule121,0).
f4_heteroatom(molecule121,0).
f5_phenol3nphenyl(molecule121,0).
f6_otherkeyfeatures(molecule121,0).
logp(molecule121,3.31).
number_of_atoms(molecule122,18).
number_of_bonds(molecule122,20).
number_of_atom_lists(molecule122,0).
has_binding_with(atom_122_1,atom_122_2).
first_bound_atom(bond2630,atom_122_1).
second_bound_atom(bond2630,atom_122_2).
single_bond(bond2630).
non_stereo_bond(bond2630).
either_ring_or_chain_topology(bond2630).
unmarked(bond2630).
has_binding_with(atom_122_1,atom_122_6).
first_bound_atom(bond2631,atom_122_1).
second_bound_atom(bond2631,atom_122_6).
double_bond(bond2631).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2631).
either_ring_or_chain_topology(bond2631).
unmarked(bond2631).
has_binding_with(atom_122_1,atom_122_10).
first_bound_atom(bond2632,atom_122_1).
second_bound_atom(bond2632,atom_122_10).
single_bond(bond2632).
non_stereo_bond(bond2632).
either_ring_or_chain_topology(bond2632).
unmarked(bond2632).
has_binding_with(atom_122_2,atom_122_3).
first_bound_atom(bond2633,atom_122_2).
second_bound_atom(bond2633,atom_122_3).
single_bond(bond2633).
non_stereo_bond(bond2633).
either_ring_or_chain_topology(bond2633).
unmarked(bond2633).
has_binding_with(atom_122_2,atom_122_18).
first_bound_atom(bond2634,atom_122_2).
second_bound_atom(bond2634,atom_122_18).
double_bond(bond2634).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2634).
either_ring_or_chain_topology(bond2634).
unmarked(bond2634).
has_binding_with(atom_122_3,atom_122_4).
first_bound_atom(bond2635,atom_122_3).
second_bound_atom(bond2635,atom_122_4).
single_bond(bond2635).
non_stereo_bond(bond2635).
either_ring_or_chain_topology(bond2635).
unmarked(bond2635).
has_binding_with(atom_122_4,atom_122_5).
first_bound_atom(bond2636,atom_122_4).
second_bound_atom(bond2636,atom_122_5).
single_bond(bond2636).
non_stereo_bond(bond2636).
either_ring_or_chain_topology(bond2636).
unmarked(bond2636).
has_binding_with(atom_122_4,atom_122_12).
first_bound_atom(bond2637,atom_122_4).
second_bound_atom(bond2637,atom_122_12).
single_bond(bond2637).
non_stereo_bond(bond2637).
either_ring_or_chain_topology(bond2637).
unmarked(bond2637).
has_binding_with(atom_122_5,atom_122_6).
first_bound_atom(bond2638,atom_122_5).
second_bound_atom(bond2638,atom_122_6).
single_bond(bond2638).
non_stereo_bond(bond2638).
either_ring_or_chain_topology(bond2638).
unmarked(bond2638).
has_binding_with(atom_122_6,atom_122_7).
first_bound_atom(bond2639,atom_122_6).
second_bound_atom(bond2639,atom_122_7).
single_bond(bond2639).
non_stereo_bond(bond2639).
either_ring_or_chain_topology(bond2639).
unmarked(bond2639).
has_binding_with(atom_122_7,atom_122_8).
first_bound_atom(bond2640,atom_122_7).
second_bound_atom(bond2640,atom_122_8).
double_bond(bond2640).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2640).
either_ring_or_chain_topology(bond2640).
unmarked(bond2640).
has_binding_with(atom_122_8,atom_122_9).
first_bound_atom(bond2641,atom_122_8).
second_bound_atom(bond2641,atom_122_9).
single_bond(bond2641).
non_stereo_bond(bond2641).
either_ring_or_chain_topology(bond2641).
unmarked(bond2641).
has_binding_with(atom_122_9,atom_122_10).
first_bound_atom(bond2642,atom_122_9).
second_bound_atom(bond2642,atom_122_10).
double_bond(bond2642).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2642).
either_ring_or_chain_topology(bond2642).
unmarked(bond2642).
has_binding_with(atom_122_9,atom_122_11).
first_bound_atom(bond2643,atom_122_9).
second_bound_atom(bond2643,atom_122_11).
single_bond(bond2643).
non_stereo_bond(bond2643).
either_ring_or_chain_topology(bond2643).
unmarked(bond2643).
has_binding_with(atom_122_12,atom_122_13).
first_bound_atom(bond2644,atom_122_12).
second_bound_atom(bond2644,atom_122_13).
double_bond(bond2644).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2644).
either_ring_or_chain_topology(bond2644).
unmarked(bond2644).
has_binding_with(atom_122_12,atom_122_17).
first_bound_atom(bond2645,atom_122_12).
second_bound_atom(bond2645,atom_122_17).
single_bond(bond2645).
non_stereo_bond(bond2645).
either_ring_or_chain_topology(bond2645).
unmarked(bond2645).
has_binding_with(atom_122_13,atom_122_14).
first_bound_atom(bond2646,atom_122_13).
second_bound_atom(bond2646,atom_122_14).
single_bond(bond2646).
non_stereo_bond(bond2646).
either_ring_or_chain_topology(bond2646).
unmarked(bond2646).
has_binding_with(atom_122_14,atom_122_15).
first_bound_atom(bond2647,atom_122_14).
second_bound_atom(bond2647,atom_122_15).
double_bond(bond2647).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2647).
either_ring_or_chain_topology(bond2647).
unmarked(bond2647).
has_binding_with(atom_122_15,atom_122_16).
first_bound_atom(bond2648,atom_122_15).
second_bound_atom(bond2648,atom_122_16).
single_bond(bond2648).
non_stereo_bond(bond2648).
either_ring_or_chain_topology(bond2648).
unmarked(bond2648).
has_binding_with(atom_122_16,atom_122_17).
first_bound_atom(bond2649,atom_122_16).
second_bound_atom(bond2649,atom_122_17).
double_bond(bond2649).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2649).
either_ring_or_chain_topology(bond2649).
unmarked(bond2649).
is_atom(atom_122_1).
atom_number(molecule122,atom_122_1,1).
atom_coordinate_x(atom_122_1,6.6542).
atom_coordinate_y(atom_122_1,-2.3045).
atom_coordinate_z(atom_122_1,0.0000).
atom_symbol(atom_122_1,c).
mass_difference(atom_122_1,0).
charge(atom_122_1,0).
atom_atom_mapping_number(atom_122_1,0).
is_atom(atom_122_2).
atom_number(molecule122,atom_122_2,2).
atom_coordinate_x(atom_122_2,5.9858).
atom_coordinate_y(atom_122_2,-3.4618).
atom_coordinate_z(atom_122_2,0.0000).
atom_symbol(atom_122_2,c).
mass_difference(atom_122_2,0).
charge(atom_122_2,0).
atom_atom_mapping_number(atom_122_2,0).
is_atom(atom_122_3).
atom_number(molecule122,atom_122_3,3).
atom_coordinate_x(atom_122_3,4.6589).
atom_coordinate_y(atom_122_3,-3.4618).
atom_coordinate_z(atom_122_3,0.0000).
atom_symbol(atom_122_3,c).
mass_difference(atom_122_3,0).
charge(atom_122_3,0).
atom_atom_mapping_number(atom_122_3,0).
is_atom(atom_122_4).
atom_number(molecule122,atom_122_4,4).
atom_coordinate_x(atom_122_4,3.9905).
atom_coordinate_y(atom_122_4,-2.3045).
atom_coordinate_z(atom_122_4,0.0000).
atom_symbol(atom_122_4,c).
mass_difference(atom_122_4,0).
charge(atom_122_4,0).
atom_atom_mapping_number(atom_122_4,0).
is_atom(atom_122_5).
atom_number(molecule122,atom_122_5,5).
atom_coordinate_x(atom_122_5,4.6589).
atom_coordinate_y(atom_122_5,-1.1573).
atom_coordinate_z(atom_122_5,0.0000).
atom_symbol(atom_122_5,o).
mass_difference(atom_122_5,0).
charge(atom_122_5,0).
atom_atom_mapping_number(atom_122_5,0).
is_atom(atom_122_6).
atom_number(molecule122,atom_122_6,6).
atom_coordinate_x(atom_122_6,5.9858).
atom_coordinate_y(atom_122_6,-1.1573).
atom_coordinate_z(atom_122_6,0.0000).
atom_symbol(atom_122_6,c).
mass_difference(atom_122_6,0).
charge(atom_122_6,0).
atom_atom_mapping_number(atom_122_6,0).
is_atom(atom_122_7).
atom_number(molecule122,atom_122_7,7).
atom_coordinate_x(atom_122_7,6.6542).
atom_coordinate_y(atom_122_7,0.0000).
atom_coordinate_z(atom_122_7,0.0000).
atom_symbol(atom_122_7,c).
mass_difference(atom_122_7,0).
charge(atom_122_7,0).
atom_atom_mapping_number(atom_122_7,0).
is_atom(atom_122_8).
atom_number(molecule122,atom_122_8,8).
atom_coordinate_x(atom_122_8,7.9810).
atom_coordinate_y(atom_122_8,0.0000).
atom_coordinate_z(atom_122_8,0.0000).
atom_symbol(atom_122_8,c).
mass_difference(atom_122_8,0).
charge(atom_122_8,0).
atom_atom_mapping_number(atom_122_8,0).
is_atom(atom_122_9).
atom_number(molecule122,atom_122_9,9).
atom_coordinate_x(atom_122_9,8.6495).
atom_coordinate_y(atom_122_9,-1.1573).
atom_coordinate_z(atom_122_9,0.0000).
atom_symbol(atom_122_9,c).
mass_difference(atom_122_9,0).
charge(atom_122_9,0).
atom_atom_mapping_number(atom_122_9,0).
is_atom(atom_122_10).
atom_number(molecule122,atom_122_10,10).
atom_coordinate_x(atom_122_10,7.9810).
atom_coordinate_y(atom_122_10,-2.3045).
atom_coordinate_z(atom_122_10,0.0000).
atom_symbol(atom_122_10,c).
mass_difference(atom_122_10,0).
charge(atom_122_10,0).
atom_atom_mapping_number(atom_122_10,0).
is_atom(atom_122_11).
atom_number(molecule122,atom_122_11,11).
atom_coordinate_x(atom_122_11,9.9763).
atom_coordinate_y(atom_122_11,-1.1573).
atom_coordinate_z(atom_122_11,0.0000).
atom_symbol(atom_122_11,o).
mass_difference(atom_122_11,0).
charge(atom_122_11,0).
atom_atom_mapping_number(atom_122_11,0).
is_atom(atom_122_12).
atom_number(molecule122,atom_122_12,12).
atom_coordinate_x(atom_122_12,2.6637).
atom_coordinate_y(atom_122_12,-2.3045).
atom_coordinate_z(atom_122_12,0.0000).
atom_symbol(atom_122_12,c).
mass_difference(atom_122_12,0).
charge(atom_122_12,0).
atom_atom_mapping_number(atom_122_12,0).
is_atom(atom_122_13).
atom_number(molecule122,atom_122_13,13).
atom_coordinate_x(atom_122_13,1.9953).
atom_coordinate_y(atom_122_13,-3.4618).
atom_coordinate_z(atom_122_13,0.0000).
atom_symbol(atom_122_13,c).
mass_difference(atom_122_13,0).
charge(atom_122_13,0).
atom_atom_mapping_number(atom_122_13,0).
is_atom(atom_122_14).
atom_number(molecule122,atom_122_14,14).
atom_coordinate_x(atom_122_14,0.6684).
atom_coordinate_y(atom_122_14,-3.4618).
atom_coordinate_z(atom_122_14,0.0000).
atom_symbol(atom_122_14,c).
mass_difference(atom_122_14,0).
charge(atom_122_14,0).
atom_atom_mapping_number(atom_122_14,0).
is_atom(atom_122_15).
atom_number(molecule122,atom_122_15,15).
atom_coordinate_x(atom_122_15,0.0000).
atom_coordinate_y(atom_122_15,-2.3045).
atom_coordinate_z(atom_122_15,0.0000).
atom_symbol(atom_122_15,c).
mass_difference(atom_122_15,0).
charge(atom_122_15,0).
atom_atom_mapping_number(atom_122_15,0).
is_atom(atom_122_16).
atom_number(molecule122,atom_122_16,16).
atom_coordinate_x(atom_122_16,0.6684).
atom_coordinate_y(atom_122_16,-1.1573).
atom_coordinate_z(atom_122_16,0.0000).
atom_symbol(atom_122_16,c).
mass_difference(atom_122_16,0).
charge(atom_122_16,0).
atom_atom_mapping_number(atom_122_16,0).
is_atom(atom_122_17).
atom_number(molecule122,atom_122_17,17).
atom_coordinate_x(atom_122_17,1.9953).
atom_coordinate_y(atom_122_17,-1.1573).
atom_coordinate_z(atom_122_17,0.0000).
atom_symbol(atom_122_17,c).
mass_difference(atom_122_17,0).
charge(atom_122_17,0).
atom_atom_mapping_number(atom_122_17,0).
is_atom(atom_122_18).
atom_number(molecule122,atom_122_18,18).
atom_coordinate_x(atom_122_18,6.6542).
atom_coordinate_y(atom_122_18,-4.6091).
atom_coordinate_z(atom_122_18,0.0000).
atom_symbol(atom_122_18,o).
mass_difference(atom_122_18,0).
charge(atom_122_18,0).
atom_atom_mapping_number(atom_122_18,0).
dsstox_rid(molecule122,22429).
dsstox_cid(molecule122,2429).
dsstox_generic_sid(molecule122,22429).
% consta7fe2ede2f55c90c0499eb8f44aa8fae4353e7a01fa64d94fdbc224e --> 122_NCTRER_v4b
dsstox_fileid(molecule122,consta7fe2ede2f55c90c0499eb8f44aa8fae4353e7a01fa64d94fdbc224e).
structure_formula(molecule122,c15h12o3).
structure_molecularweight(molecule122,240.254).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule122,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule122,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule122,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constf92c7c2459b4c3624f122ea14249d9438ef490c3e940d95226a85bc9 --> 6-hydroxyflavanone
testsubstance_chemicalname(molecule122,constf92c7c2459b4c3624f122ea14249d9438ef490c3e940d95226a85bc9).
% const2ac89d88d4262f577da794e6b02e5d7773c8d12b7d6671e5021bf3dc --> 4250-77-5
testsubstance_casrn(molecule122,const2ac89d88d4262f577da794e6b02e5d7773c8d12b7d6671e5021bf3dc).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule122,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constc325c8af91c85f9634a1e00f674a30e42255bf61c229920bdeab9d44 --> 6-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one
structure_chemicalname_iupac(molecule122,constc325c8af91c85f9634a1e00f674a30e42255bf61c229920bdeab9d44).
% const0919418b97d9fb77644d647d3322db1abc91b5f4f2bd4e3551fb9977 --> C12C(CC(OC=1C=CC(=C2)O)C3=CC=CC=C3)=O
structure_smiles(molecule122,const0919418b97d9fb77644d647d3322db1abc91b5f4f2bd4e3551fb9977).
% const0919418b97d9fb77644d647d3322db1abc91b5f4f2bd4e3551fb9977 --> C12C(CC(OC=1C=CC(=C2)O)C3=CC=CC=C3)=O
structure_parent_smiles(molecule122,const0919418b97d9fb77644d647d3322db1abc91b5f4f2bd4e3551fb9977).
% constb2160d240dac1f807370f25491ddaab6c8bce5efdc52da50b2b2abf9 --> InChI=1/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2
structure_inchi(molecule122,constb2160d240dac1f807370f25491ddaab6c8bce5efdc52da50b2b2abf9).
% const5015fd404ccd966b14e5e49f747b1e11487fc3953db1bd04f4b1afae --> XYHWPQUEOOBIOW-UHFFFAOYAV
structure_inchikey(molecule122,const5015fd404ccd966b14e5e49f747b1e11487fc3953db1bd04f4b1afae).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule122,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule122,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule122,rat).
% const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c --> Phytoestrogens Flavanones
chemclass_erb(molecule122,const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c).
er_rba(molecule122,0.00089).
log_er_rba(molecule122,-3.05).
mean_er_rba_chemclass(molecule122,0.019).
f1_ring(molecule122,1).
f2_aromaticring(molecule122,1).
f3_phenolicring(molecule122,1).
f4_heteroatom(molecule122,0).
f5_phenol3nphenyl(molecule122,1).
f6_otherkeyfeatures(molecule122,0).
logp(molecule122,2.8).
number_of_atoms(molecule123,18).
number_of_bonds(molecule123,20).
number_of_atom_lists(molecule123,0).
has_binding_with(atom_123_1,atom_123_2).
first_bound_atom(bond2650,atom_123_1).
second_bound_atom(bond2650,atom_123_2).
single_bond(bond2650).
non_stereo_bond(bond2650).
either_ring_or_chain_topology(bond2650).
unmarked(bond2650).
has_binding_with(atom_123_1,atom_123_12).
first_bound_atom(bond2651,atom_123_1).
second_bound_atom(bond2651,atom_123_12).
double_bond(bond2651).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2651).
either_ring_or_chain_topology(bond2651).
unmarked(bond2651).
has_binding_with(atom_123_1,atom_123_16).
first_bound_atom(bond2652,atom_123_1).
second_bound_atom(bond2652,atom_123_16).
single_bond(bond2652).
non_stereo_bond(bond2652).
either_ring_or_chain_topology(bond2652).
unmarked(bond2652).
has_binding_with(atom_123_2,atom_123_3).
first_bound_atom(bond2653,atom_123_2).
second_bound_atom(bond2653,atom_123_3).
single_bond(bond2653).
non_stereo_bond(bond2653).
either_ring_or_chain_topology(bond2653).
unmarked(bond2653).
has_binding_with(atom_123_3,atom_123_4).
first_bound_atom(bond2654,atom_123_3).
second_bound_atom(bond2654,atom_123_4).
single_bond(bond2654).
non_stereo_bond(bond2654).
either_ring_or_chain_topology(bond2654).
unmarked(bond2654).
has_binding_with(atom_123_3,atom_123_10).
first_bound_atom(bond2655,atom_123_3).
second_bound_atom(bond2655,atom_123_10).
single_bond(bond2655).
non_stereo_bond(bond2655).
either_ring_or_chain_topology(bond2655).
unmarked(bond2655).
has_binding_with(atom_123_4,atom_123_5).
first_bound_atom(bond2656,atom_123_4).
second_bound_atom(bond2656,atom_123_5).
double_bond(bond2656).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2656).
either_ring_or_chain_topology(bond2656).
unmarked(bond2656).
has_binding_with(atom_123_4,atom_123_9).
first_bound_atom(bond2657,atom_123_4).
second_bound_atom(bond2657,atom_123_9).
single_bond(bond2657).
non_stereo_bond(bond2657).
either_ring_or_chain_topology(bond2657).
unmarked(bond2657).
has_binding_with(atom_123_5,atom_123_6).
first_bound_atom(bond2658,atom_123_5).
second_bound_atom(bond2658,atom_123_6).
single_bond(bond2658).
non_stereo_bond(bond2658).
either_ring_or_chain_topology(bond2658).
unmarked(bond2658).
has_binding_with(atom_123_6,atom_123_7).
first_bound_atom(bond2659,atom_123_6).
second_bound_atom(bond2659,atom_123_7).
double_bond(bond2659).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2659).
either_ring_or_chain_topology(bond2659).
unmarked(bond2659).
has_binding_with(atom_123_7,atom_123_8).
first_bound_atom(bond2660,atom_123_7).
second_bound_atom(bond2660,atom_123_8).
single_bond(bond2660).
non_stereo_bond(bond2660).
either_ring_or_chain_topology(bond2660).
unmarked(bond2660).
has_binding_with(atom_123_8,atom_123_9).
first_bound_atom(bond2661,atom_123_8).
second_bound_atom(bond2661,atom_123_9).
double_bond(bond2661).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2661).
either_ring_or_chain_topology(bond2661).
unmarked(bond2661).
has_binding_with(atom_123_10,atom_123_11).
first_bound_atom(bond2662,atom_123_10).
second_bound_atom(bond2662,atom_123_11).
single_bond(bond2662).
non_stereo_bond(bond2662).
either_ring_or_chain_topology(bond2662).
unmarked(bond2662).
has_binding_with(atom_123_11,atom_123_12).
first_bound_atom(bond2663,atom_123_11).
second_bound_atom(bond2663,atom_123_12).
single_bond(bond2663).
non_stereo_bond(bond2663).
either_ring_or_chain_topology(bond2663).
unmarked(bond2663).
has_binding_with(atom_123_11,atom_123_18).
first_bound_atom(bond2664,atom_123_11).
second_bound_atom(bond2664,atom_123_18).
double_bond(bond2664).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2664).
either_ring_or_chain_topology(bond2664).
unmarked(bond2664).
has_binding_with(atom_123_12,atom_123_13).
first_bound_atom(bond2665,atom_123_12).
second_bound_atom(bond2665,atom_123_13).
single_bond(bond2665).
non_stereo_bond(bond2665).
either_ring_or_chain_topology(bond2665).
unmarked(bond2665).
has_binding_with(atom_123_13,atom_123_14).
first_bound_atom(bond2666,atom_123_13).
second_bound_atom(bond2666,atom_123_14).
double_bond(bond2666).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2666).
either_ring_or_chain_topology(bond2666).
unmarked(bond2666).
has_binding_with(atom_123_14,atom_123_15).
first_bound_atom(bond2667,atom_123_14).
second_bound_atom(bond2667,atom_123_15).
single_bond(bond2667).
non_stereo_bond(bond2667).
either_ring_or_chain_topology(bond2667).
unmarked(bond2667).
has_binding_with(atom_123_15,atom_123_16).
first_bound_atom(bond2668,atom_123_15).
second_bound_atom(bond2668,atom_123_16).
double_bond(bond2668).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2668).
either_ring_or_chain_topology(bond2668).
unmarked(bond2668).
has_binding_with(atom_123_15,atom_123_17).
first_bound_atom(bond2669,atom_123_15).
second_bound_atom(bond2669,atom_123_17).
single_bond(bond2669).
non_stereo_bond(bond2669).
either_ring_or_chain_topology(bond2669).
unmarked(bond2669).
is_atom(atom_123_1).
atom_number(molecule123,atom_123_1,1).
atom_coordinate_x(atom_123_1,5.7595).
atom_coordinate_y(atom_123_1,-3.3267).
atom_coordinate_z(atom_123_1,0.0000).
atom_symbol(atom_123_1,c).
mass_difference(atom_123_1,0).
charge(atom_123_1,0).
atom_atom_mapping_number(atom_123_1,0).
is_atom(atom_123_2).
atom_number(molecule123,atom_123_2,2).
atom_coordinate_x(atom_123_2,4.6076).
atom_coordinate_y(atom_123_2,-3.9902).
atom_coordinate_z(atom_123_2,0.0000).
atom_symbol(atom_123_2,o).
mass_difference(atom_123_2,0).
charge(atom_123_2,0).
atom_atom_mapping_number(atom_123_2,0).
is_atom(atom_123_3).
atom_number(molecule123,atom_123_3,3).
atom_coordinate_x(atom_123_3,3.4557).
atom_coordinate_y(atom_123_3,-3.3267).
atom_coordinate_z(atom_123_3,0.0000).
atom_symbol(atom_123_3,c).
mass_difference(atom_123_3,0).
charge(atom_123_3,0).
atom_atom_mapping_number(atom_123_3,0).
is_atom(atom_123_4).
atom_number(molecule123,atom_123_4,4).
atom_coordinate_x(atom_123_4,2.3038).
atom_coordinate_y(atom_123_4,-3.9902).
atom_coordinate_z(atom_123_4,0.0000).
atom_symbol(atom_123_4,c).
mass_difference(atom_123_4,0).
charge(atom_123_4,0).
atom_atom_mapping_number(atom_123_4,0).
is_atom(atom_123_5).
atom_number(molecule123,atom_123_5,5).
atom_coordinate_x(atom_123_5,2.3038).
atom_coordinate_y(atom_123_5,-5.3264).
atom_coordinate_z(atom_123_5,0.0000).
atom_symbol(atom_123_5,c).
mass_difference(atom_123_5,0).
charge(atom_123_5,0).
atom_atom_mapping_number(atom_123_5,0).
is_atom(atom_123_6).
atom_number(molecule123,atom_123_6,6).
atom_coordinate_x(atom_123_6,1.1519).
atom_coordinate_y(atom_123_6,-5.9899).
atom_coordinate_z(atom_123_6,0.0000).
atom_symbol(atom_123_6,c).
mass_difference(atom_123_6,0).
charge(atom_123_6,0).
atom_atom_mapping_number(atom_123_6,0).
is_atom(atom_123_7).
atom_number(molecule123,atom_123_7,7).
atom_coordinate_x(atom_123_7,0.0000).
atom_coordinate_y(atom_123_7,-5.3264).
atom_coordinate_z(atom_123_7,0.0000).
atom_symbol(atom_123_7,c).
mass_difference(atom_123_7,0).
charge(atom_123_7,0).
atom_atom_mapping_number(atom_123_7,0).
is_atom(atom_123_8).
atom_number(molecule123,atom_123_8,8).
atom_coordinate_x(atom_123_8,0.0000).
atom_coordinate_y(atom_123_8,-3.9902).
atom_coordinate_z(atom_123_8,0.0000).
atom_symbol(atom_123_8,c).
mass_difference(atom_123_8,0).
charge(atom_123_8,0).
atom_atom_mapping_number(atom_123_8,0).
is_atom(atom_123_9).
atom_number(molecule123,atom_123_9,9).
atom_coordinate_x(atom_123_9,1.1519).
atom_coordinate_y(atom_123_9,-3.3267).
atom_coordinate_z(atom_123_9,0.0000).
atom_symbol(atom_123_9,c).
mass_difference(atom_123_9,0).
charge(atom_123_9,0).
atom_atom_mapping_number(atom_123_9,0).
is_atom(atom_123_10).
atom_number(molecule123,atom_123_10,10).
atom_coordinate_x(atom_123_10,3.4557).
atom_coordinate_y(atom_123_10,-1.9997).
atom_coordinate_z(atom_123_10,0.0000).
atom_symbol(atom_123_10,c).
mass_difference(atom_123_10,0).
charge(atom_123_10,0).
atom_atom_mapping_number(atom_123_10,0).
is_atom(atom_123_11).
atom_number(molecule123,atom_123_11,11).
atom_coordinate_x(atom_123_11,4.6076).
atom_coordinate_y(atom_123_11,-1.3362).
atom_coordinate_z(atom_123_11,0.0000).
atom_symbol(atom_123_11,c).
mass_difference(atom_123_11,0).
charge(atom_123_11,0).
atom_atom_mapping_number(atom_123_11,0).
is_atom(atom_123_12).
atom_number(molecule123,atom_123_12,12).
atom_coordinate_x(atom_123_12,5.7595).
atom_coordinate_y(atom_123_12,-1.9997).
atom_coordinate_z(atom_123_12,0.0000).
atom_symbol(atom_123_12,c).
mass_difference(atom_123_12,0).
charge(atom_123_12,0).
atom_atom_mapping_number(atom_123_12,0).
is_atom(atom_123_13).
atom_number(molecule123,atom_123_13,13).
atom_coordinate_x(atom_123_13,6.9114).
atom_coordinate_y(atom_123_13,-1.3362).
atom_coordinate_z(atom_123_13,0.0000).
atom_symbol(atom_123_13,c).
mass_difference(atom_123_13,0).
charge(atom_123_13,0).
atom_atom_mapping_number(atom_123_13,0).
is_atom(atom_123_14).
atom_number(molecule123,atom_123_14,14).
atom_coordinate_x(atom_123_14,8.0633).
atom_coordinate_y(atom_123_14,-1.9997).
atom_coordinate_z(atom_123_14,0.0000).
atom_symbol(atom_123_14,c).
mass_difference(atom_123_14,0).
charge(atom_123_14,0).
atom_atom_mapping_number(atom_123_14,0).
is_atom(atom_123_15).
atom_number(molecule123,atom_123_15,15).
atom_coordinate_x(atom_123_15,8.0633).
atom_coordinate_y(atom_123_15,-3.3267).
atom_coordinate_z(atom_123_15,0.0000).
atom_symbol(atom_123_15,c).
mass_difference(atom_123_15,0).
charge(atom_123_15,0).
atom_atom_mapping_number(atom_123_15,0).
is_atom(atom_123_16).
atom_number(molecule123,atom_123_16,16).
atom_coordinate_x(atom_123_16,6.9114).
atom_coordinate_y(atom_123_16,-3.9902).
atom_coordinate_z(atom_123_16,0.0000).
atom_symbol(atom_123_16,c).
mass_difference(atom_123_16,0).
charge(atom_123_16,0).
atom_atom_mapping_number(atom_123_16,0).
is_atom(atom_123_17).
atom_number(molecule123,atom_123_17,17).
atom_coordinate_x(atom_123_17,9.2152).
atom_coordinate_y(atom_123_17,-3.9902).
atom_coordinate_z(atom_123_17,0.0000).
atom_symbol(atom_123_17,o).
mass_difference(atom_123_17,0).
charge(atom_123_17,0).
atom_atom_mapping_number(atom_123_17,0).
is_atom(atom_123_18).
atom_number(molecule123,atom_123_18,18).
atom_coordinate_x(atom_123_18,4.6076).
atom_coordinate_y(atom_123_18,0.0000).
atom_coordinate_z(atom_123_18,0.0000).
atom_symbol(atom_123_18,o).
mass_difference(atom_123_18,0).
charge(atom_123_18,0).
atom_atom_mapping_number(atom_123_18,0).
dsstox_rid(molecule123,22430).
dsstox_cid(molecule123,2430).
dsstox_generic_sid(molecule123,22430).
% constf7a647b777608789405aa4937f8f1eadefbc4357ee4ac419f5cbc6ca --> 123_NCTRER_v4b
dsstox_fileid(molecule123,constf7a647b777608789405aa4937f8f1eadefbc4357ee4ac419f5cbc6ca).
structure_formula(molecule123,c15h12o3).
structure_molecularweight(molecule123,240.258).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule123,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule123,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule123,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const239baa4050eb355d84c9e166d7aa5436540e6f07ee354f8b76f5c1ec --> 7-hydroxyflavanone
testsubstance_chemicalname(molecule123,const239baa4050eb355d84c9e166d7aa5436540e6f07ee354f8b76f5c1ec).
% constdb033f9491c41133ce8e303cfd15ed6ba34a4049ad5c69fcbd3572d6 --> 6515-36-2
testsubstance_casrn(molecule123,constdb033f9491c41133ce8e303cfd15ed6ba34a4049ad5c69fcbd3572d6).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule123,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const5aec84d8ec5a832dcfb6ff4f22fe791238cb67ebb2cbaaefec185663 --> 7-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one
structure_chemicalname_iupac(molecule123,const5aec84d8ec5a832dcfb6ff4f22fe791238cb67ebb2cbaaefec185663).
% const63c5bc0006d2778afe266da3c8bd5f0afe934731db53e51b5edcf04d --> C12OC(C3=CC=CC=C3)CC(C=1C=CC(=C2)O)=O
structure_smiles(molecule123,const63c5bc0006d2778afe266da3c8bd5f0afe934731db53e51b5edcf04d).
% const63c5bc0006d2778afe266da3c8bd5f0afe934731db53e51b5edcf04d --> C12OC(C3=CC=CC=C3)CC(C=1C=CC(=C2)O)=O
structure_parent_smiles(molecule123,const63c5bc0006d2778afe266da3c8bd5f0afe934731db53e51b5edcf04d).
% const9efb50c5699fac8ae89dad72b74a4bac1d6037201374f07ded486d12 --> InChI=1/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2
structure_inchi(molecule123,const9efb50c5699fac8ae89dad72b74a4bac1d6037201374f07ded486d12).
% constf79b24cd6d194d3abb605fb8bd306786136945b8891b2c2378915a4b --> SWAJPHCXKPCPQZ-UHFFFAOYAS
structure_inchikey(molecule123,constf79b24cd6d194d3abb605fb8bd306786136945b8891b2c2378915a4b).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule123,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule123,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule123,rat).
% const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c --> Phytoestrogens Flavanones
chemclass_erb(molecule123,const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c).
er_rba(molecule123,0.00018).
log_er_rba(molecule123,-3.73).
mean_er_rba_chemclass(molecule123,0.019).
f1_ring(molecule123,1).
f2_aromaticring(molecule123,1).
f3_phenolicring(molecule123,1).
f4_heteroatom(molecule123,0).
f5_phenol3nphenyl(molecule123,1).
f6_otherkeyfeatures(molecule123,0).
logp(molecule123,2.8).
number_of_atoms(molecule124,38).
number_of_bonds(molecule124,38).
number_of_atom_lists(molecule124,0).
has_binding_with(atom_124_1,atom_124_2).
first_bound_atom(bond2670,atom_124_1).
second_bound_atom(bond2670,atom_124_2).
single_bond(bond2670).
non_stereo_bond(bond2670).
either_ring_or_chain_topology(bond2670).
unmarked(bond2670).
has_binding_with(atom_124_1,atom_124_6).
first_bound_atom(bond2671,atom_124_1).
second_bound_atom(bond2671,atom_124_6).
double_bond(bond2671).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2671).
either_ring_or_chain_topology(bond2671).
unmarked(bond2671).
has_binding_with(atom_124_1,atom_124_31).
first_bound_atom(bond2672,atom_124_1).
second_bound_atom(bond2672,atom_124_31).
single_bond(bond2672).
non_stereo_bond(bond2672).
either_ring_or_chain_topology(bond2672).
unmarked(bond2672).
has_binding_with(atom_124_2,atom_124_3).
first_bound_atom(bond2673,atom_124_2).
second_bound_atom(bond2673,atom_124_3).
double_bond(bond2673).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2673).
either_ring_or_chain_topology(bond2673).
unmarked(bond2673).
has_binding_with(atom_124_2,atom_124_28).
first_bound_atom(bond2674,atom_124_2).
second_bound_atom(bond2674,atom_124_28).
single_bond(bond2674).
non_stereo_bond(bond2674).
either_ring_or_chain_topology(bond2674).
unmarked(bond2674).
has_binding_with(atom_124_3,atom_124_4).
first_bound_atom(bond2675,atom_124_3).
second_bound_atom(bond2675,atom_124_4).
single_bond(bond2675).
non_stereo_bond(bond2675).
either_ring_or_chain_topology(bond2675).
unmarked(bond2675).
has_binding_with(atom_124_4,atom_124_5).
first_bound_atom(bond2676,atom_124_4).
second_bound_atom(bond2676,atom_124_5).
double_bond(bond2676).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2676).
either_ring_or_chain_topology(bond2676).
unmarked(bond2676).
has_binding_with(atom_124_4,atom_124_24).
first_bound_atom(bond2677,atom_124_4).
second_bound_atom(bond2677,atom_124_24).
single_bond(bond2677).
non_stereo_bond(bond2677).
either_ring_or_chain_topology(bond2677).
unmarked(bond2677).
has_binding_with(atom_124_5,atom_124_6).
first_bound_atom(bond2678,atom_124_5).
second_bound_atom(bond2678,atom_124_6).
single_bond(bond2678).
non_stereo_bond(bond2678).
either_ring_or_chain_topology(bond2678).
unmarked(bond2678).
has_binding_with(atom_124_5,atom_124_23).
first_bound_atom(bond2679,atom_124_5).
second_bound_atom(bond2679,atom_124_23).
single_bond(bond2679).
non_stereo_bond(bond2679).
either_ring_or_chain_topology(bond2679).
unmarked(bond2679).
has_binding_with(atom_124_6,atom_124_7).
first_bound_atom(bond2680,atom_124_6).
second_bound_atom(bond2680,atom_124_7).
single_bond(bond2680).
non_stereo_bond(bond2680).
either_ring_or_chain_topology(bond2680).
unmarked(bond2680).
has_binding_with(atom_124_7,atom_124_8).
first_bound_atom(bond2681,atom_124_7).
second_bound_atom(bond2681,atom_124_8).
double_bond(bond2681).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2681).
either_ring_or_chain_topology(bond2681).
unmarked(bond2681).
has_binding_with(atom_124_8,atom_124_9).
first_bound_atom(bond2682,atom_124_8).
second_bound_atom(bond2682,atom_124_9).
single_bond(bond2682).
non_stereo_bond(bond2682).
either_ring_or_chain_topology(bond2682).
unmarked(bond2682).
has_binding_with(atom_124_9,atom_124_10).
first_bound_atom(bond2683,atom_124_9).
second_bound_atom(bond2683,atom_124_10).
double_bond(bond2683).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2683).
either_ring_or_chain_topology(bond2683).
unmarked(bond2683).
has_binding_with(atom_124_9,atom_124_14).
first_bound_atom(bond2684,atom_124_9).
second_bound_atom(bond2684,atom_124_14).
single_bond(bond2684).
non_stereo_bond(bond2684).
either_ring_or_chain_topology(bond2684).
unmarked(bond2684).
has_binding_with(atom_124_10,atom_124_11).
first_bound_atom(bond2685,atom_124_10).
second_bound_atom(bond2685,atom_124_11).
single_bond(bond2685).
non_stereo_bond(bond2685).
either_ring_or_chain_topology(bond2685).
unmarked(bond2685).
has_binding_with(atom_124_10,atom_124_22).
first_bound_atom(bond2686,atom_124_10).
second_bound_atom(bond2686,atom_124_22).
single_bond(bond2686).
non_stereo_bond(bond2686).
either_ring_or_chain_topology(bond2686).
unmarked(bond2686).
has_binding_with(atom_124_11,atom_124_12).
first_bound_atom(bond2687,atom_124_11).
second_bound_atom(bond2687,atom_124_12).
double_bond(bond2687).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2687).
either_ring_or_chain_topology(bond2687).
unmarked(bond2687).
has_binding_with(atom_124_11,atom_124_19).
first_bound_atom(bond2688,atom_124_11).
second_bound_atom(bond2688,atom_124_19).
single_bond(bond2688).
non_stereo_bond(bond2688).
either_ring_or_chain_topology(bond2688).
unmarked(bond2688).
has_binding_with(atom_124_12,atom_124_13).
first_bound_atom(bond2689,atom_124_12).
second_bound_atom(bond2689,atom_124_13).
single_bond(bond2689).
non_stereo_bond(bond2689).
either_ring_or_chain_topology(bond2689).
unmarked(bond2689).
has_binding_with(atom_124_12,atom_124_15).
first_bound_atom(bond2690,atom_124_12).
second_bound_atom(bond2690,atom_124_15).
single_bond(bond2690).
non_stereo_bond(bond2690).
either_ring_or_chain_topology(bond2690).
unmarked(bond2690).
has_binding_with(atom_124_13,atom_124_14).
first_bound_atom(bond2691,atom_124_13).
second_bound_atom(bond2691,atom_124_14).
double_bond(bond2691).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2691).
either_ring_or_chain_topology(bond2691).
unmarked(bond2691).
has_binding_with(atom_124_15,atom_124_16).
first_bound_atom(bond2692,atom_124_15).
second_bound_atom(bond2692,atom_124_16).
double_bond(bond2692).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2692).
either_ring_or_chain_topology(bond2692).
unmarked(bond2692).
has_binding_with(atom_124_15,atom_124_17).
first_bound_atom(bond2693,atom_124_15).
second_bound_atom(bond2693,atom_124_17).
double_bond(bond2693).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2693).
either_ring_or_chain_topology(bond2693).
unmarked(bond2693).
has_binding_with(atom_124_15,atom_124_18).
first_bound_atom(bond2694,atom_124_15).
second_bound_atom(bond2694,atom_124_18).
single_bond(bond2694).
non_stereo_bond(bond2694).
either_ring_or_chain_topology(bond2694).
unmarked(bond2694).
has_binding_with(atom_124_19,atom_124_20).
first_bound_atom(bond2695,atom_124_19).
second_bound_atom(bond2695,atom_124_20).
double_bond(bond2695).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2695).
either_ring_or_chain_topology(bond2695).
unmarked(bond2695).
has_binding_with(atom_124_20,atom_124_21).
first_bound_atom(bond2696,atom_124_20).
second_bound_atom(bond2696,atom_124_21).
single_bond(bond2696).
non_stereo_bond(bond2696).
either_ring_or_chain_topology(bond2696).
unmarked(bond2696).
has_binding_with(atom_124_21,atom_124_22).
first_bound_atom(bond2697,atom_124_21).
second_bound_atom(bond2697,atom_124_22).
double_bond(bond2697).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2697).
either_ring_or_chain_topology(bond2697).
unmarked(bond2697).
has_binding_with(atom_124_24,atom_124_25).
first_bound_atom(bond2698,atom_124_24).
second_bound_atom(bond2698,atom_124_25).
double_bond(bond2698).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2698).
either_ring_or_chain_topology(bond2698).
unmarked(bond2698).
has_binding_with(atom_124_24,atom_124_26).
first_bound_atom(bond2699,atom_124_24).
second_bound_atom(bond2699,atom_124_26).
double_bond(bond2699).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2699).
either_ring_or_chain_topology(bond2699).
unmarked(bond2699).
has_binding_with(atom_124_24,atom_124_27).
first_bound_atom(bond2700,atom_124_24).
second_bound_atom(bond2700,atom_124_27).
single_bond(bond2700).
non_stereo_bond(bond2700).
either_ring_or_chain_topology(bond2700).
unmarked(bond2700).
has_binding_with(atom_124_28,atom_124_29).
first_bound_atom(bond2701,atom_124_28).
second_bound_atom(bond2701,atom_124_29).
double_bond(bond2701).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2701).
either_ring_or_chain_topology(bond2701).
unmarked(bond2701).
has_binding_with(atom_124_29,atom_124_30).
first_bound_atom(bond2702,atom_124_29).
second_bound_atom(bond2702,atom_124_30).
single_bond(bond2702).
non_stereo_bond(bond2702).
either_ring_or_chain_topology(bond2702).
unmarked(bond2702).
has_binding_with(atom_124_29,atom_124_32).
first_bound_atom(bond2703,atom_124_29).
second_bound_atom(bond2703,atom_124_32).
single_bond(bond2703).
non_stereo_bond(bond2703).
either_ring_or_chain_topology(bond2703).
unmarked(bond2703).
has_binding_with(atom_124_30,atom_124_31).
first_bound_atom(bond2704,atom_124_30).
second_bound_atom(bond2704,atom_124_31).
double_bond(bond2704).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2704).
either_ring_or_chain_topology(bond2704).
unmarked(bond2704).
has_binding_with(atom_124_32,atom_124_33).
first_bound_atom(bond2705,atom_124_32).
second_bound_atom(bond2705,atom_124_33).
double_bond(bond2705).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2705).
either_ring_or_chain_topology(bond2705).
unmarked(bond2705).
has_binding_with(atom_124_32,atom_124_34).
first_bound_atom(bond2706,atom_124_32).
second_bound_atom(bond2706,atom_124_34).
double_bond(bond2706).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2706).
either_ring_or_chain_topology(bond2706).
unmarked(bond2706).
has_binding_with(atom_124_32,atom_124_35).
first_bound_atom(bond2707,atom_124_32).
second_bound_atom(bond2707,atom_124_35).
single_bond(bond2707).
non_stereo_bond(bond2707).
either_ring_or_chain_topology(bond2707).
unmarked(bond2707).
is_atom(atom_124_1).
atom_number(molecule124,atom_124_1,1).
atom_coordinate_x(atom_124_1,4.4058).
atom_coordinate_y(atom_124_1,-8.6926).
atom_coordinate_z(atom_124_1,0.0000).
atom_symbol(atom_124_1,c).
mass_difference(atom_124_1,0).
charge(atom_124_1,0).
atom_atom_mapping_number(atom_124_1,0).
is_atom(atom_124_2).
atom_number(molecule124,atom_124_2,2).
atom_coordinate_x(atom_124_2,5.0674).
atom_coordinate_y(atom_124_2,-9.8304).
atom_coordinate_z(atom_124_2,0.0000).
atom_symbol(atom_124_2,c).
mass_difference(atom_124_2,0).
charge(atom_124_2,0).
atom_atom_mapping_number(atom_124_2,0).
is_atom(atom_124_3).
atom_number(molecule124,atom_124_3,3).
atom_coordinate_x(atom_124_3,6.3640).
atom_coordinate_y(atom_124_3,-9.8304).
atom_coordinate_z(atom_124_3,0.0000).
atom_symbol(atom_124_3,c).
mass_difference(atom_124_3,0).
charge(atom_124_3,0).
atom_atom_mapping_number(atom_124_3,0).
is_atom(atom_124_4).
atom_number(molecule124,atom_124_4,4).
atom_coordinate_x(atom_124_4,7.0255).
atom_coordinate_y(atom_124_4,-8.6926).
atom_coordinate_z(atom_124_4,0.0000).
atom_symbol(atom_124_4,c).
mass_difference(atom_124_4,0).
charge(atom_124_4,0).
atom_atom_mapping_number(atom_124_4,0).
is_atom(atom_124_5).
atom_number(molecule124,atom_124_5,5).
atom_coordinate_x(atom_124_5,6.3640).
atom_coordinate_y(atom_124_5,-7.5680).
atom_coordinate_z(atom_124_5,0.0000).
atom_symbol(atom_124_5,c).
mass_difference(atom_124_5,0).
charge(atom_124_5,0).
atom_atom_mapping_number(atom_124_5,0).
is_atom(atom_124_6).
atom_number(molecule124,atom_124_6,6).
atom_coordinate_x(atom_124_6,5.0674).
atom_coordinate_y(atom_124_6,-7.5680).
atom_coordinate_z(atom_124_6,0.0000).
atom_symbol(atom_124_6,c).
mass_difference(atom_124_6,0).
charge(atom_124_6,0).
atom_atom_mapping_number(atom_124_6,0).
is_atom(atom_124_7).
atom_number(molecule124,atom_124_7,7).
atom_coordinate_x(atom_124_7,3.9692).
atom_coordinate_y(atom_124_7,-6.2581).
atom_coordinate_z(atom_124_7,0.0000).
atom_symbol(atom_124_7,n).
mass_difference(atom_124_7,0).
charge(atom_124_7,0).
atom_atom_mapping_number(atom_124_7,0).
is_atom(atom_124_8).
atom_number(molecule124,atom_124_8,8).
atom_coordinate_x(atom_124_8,4.2603).
atom_coordinate_y(atom_124_8,-4.5778).
atom_coordinate_z(atom_124_8,0.0000).
atom_symbol(atom_124_8,n).
mass_difference(atom_124_8,0).
charge(atom_124_8,0).
atom_atom_mapping_number(atom_124_8,0).
is_atom(atom_124_9).
atom_number(molecule124,atom_124_9,9).
atom_coordinate_x(atom_124_9,5.3981).
atom_coordinate_y(atom_124_9,-3.9295).
atom_coordinate_z(atom_124_9,0.0000).
atom_symbol(atom_124_9,c).
mass_difference(atom_124_9,0).
charge(atom_124_9,0).
atom_atom_mapping_number(atom_124_9,0).
is_atom(atom_124_10).
atom_number(molecule124,atom_124_10,10).
atom_coordinate_x(atom_124_10,5.3981).
atom_coordinate_y(atom_124_10,-2.6197).
atom_coordinate_z(atom_124_10,0.0000).
atom_symbol(atom_124_10,c).
mass_difference(atom_124_10,0).
charge(atom_124_10,0).
atom_atom_mapping_number(atom_124_10,0).
is_atom(atom_124_11).
atom_number(molecule124,atom_124_11,11).
atom_coordinate_x(atom_124_11,6.5360).
atom_coordinate_y(atom_124_11,-1.9581).
atom_coordinate_z(atom_124_11,0.0000).
atom_symbol(atom_124_11,c).
mass_difference(atom_124_11,0).
charge(atom_124_11,0).
atom_atom_mapping_number(atom_124_11,0).
is_atom(atom_124_12).
atom_number(molecule124,atom_124_12,12).
atom_coordinate_x(atom_124_12,7.6606).
atom_coordinate_y(atom_124_12,-2.6197).
atom_coordinate_z(atom_124_12,0.0000).
atom_symbol(atom_124_12,c).
mass_difference(atom_124_12,0).
charge(atom_124_12,0).
atom_atom_mapping_number(atom_124_12,0).
is_atom(atom_124_13).
atom_number(molecule124,atom_124_13,13).
atom_coordinate_x(atom_124_13,7.6606).
atom_coordinate_y(atom_124_13,-3.9295).
atom_coordinate_z(atom_124_13,0.0000).
atom_symbol(atom_124_13,c).
mass_difference(atom_124_13,0).
charge(atom_124_13,0).
atom_atom_mapping_number(atom_124_13,0).
is_atom(atom_124_14).
atom_number(molecule124,atom_124_14,14).
atom_coordinate_x(atom_124_14,6.5360).
atom_coordinate_y(atom_124_14,-4.5778).
atom_coordinate_z(atom_124_14,0.0000).
atom_symbol(atom_124_14,c).
mass_difference(atom_124_14,0).
charge(atom_124_14,0).
atom_atom_mapping_number(atom_124_14,0).
is_atom(atom_124_15).
atom_number(molecule124,atom_124_15,15).
atom_coordinate_x(atom_124_15,8.7984).
atom_coordinate_y(atom_124_15,-1.9581).
atom_coordinate_z(atom_124_15,0.0000).
atom_symbol(atom_124_15,s).
mass_difference(atom_124_15,0).
charge(atom_124_15,0).
atom_atom_mapping_number(atom_124_15,0).
is_atom(atom_124_16).
atom_number(molecule124,atom_124_16,16).
atom_coordinate_x(atom_124_16,9.4467).
atom_coordinate_y(atom_124_16,-3.0960).
atom_coordinate_z(atom_124_16,0.0000).
atom_symbol(atom_124_16,o).
mass_difference(atom_124_16,0).
charge(atom_124_16,0).
atom_atom_mapping_number(atom_124_16,0).
is_atom(atom_124_17).
atom_number(molecule124,atom_124_17,17).
atom_coordinate_x(atom_124_17,8.1369).
atom_coordinate_y(atom_124_17,-0.8335).
atom_coordinate_z(atom_124_17,0.0000).
atom_symbol(atom_124_17,o).
mass_difference(atom_124_17,0).
charge(atom_124_17,0).
atom_atom_mapping_number(atom_124_17,0).
is_atom(atom_124_18).
atom_number(molecule124,atom_124_18,18).
atom_coordinate_x(atom_124_18,9.9362).
atom_coordinate_y(atom_124_18,-1.3098).
atom_coordinate_z(atom_124_18,0.0000).
atom_symbol(atom_124_18,o).
mass_difference(atom_124_18,0).
charge(atom_124_18,-1).
atom_atom_mapping_number(atom_124_18,0).
is_atom(atom_124_19).
atom_number(molecule124,atom_124_19,19).
atom_coordinate_x(atom_124_19,6.5360).
atom_coordinate_y(atom_124_19,-0.6483).
atom_coordinate_z(atom_124_19,0.0000).
atom_symbol(atom_124_19,c).
mass_difference(atom_124_19,0).
charge(atom_124_19,0).
atom_atom_mapping_number(atom_124_19,0).
is_atom(atom_124_20).
atom_number(molecule124,atom_124_20,20).
atom_coordinate_x(atom_124_20,5.3981).
atom_coordinate_y(atom_124_20,0.0000).
atom_coordinate_z(atom_124_20,0.0000).
atom_symbol(atom_124_20,c).
mass_difference(atom_124_20,0).
charge(atom_124_20,0).
atom_atom_mapping_number(atom_124_20,0).
is_atom(atom_124_21).
atom_number(molecule124,atom_124_21,21).
atom_coordinate_x(atom_124_21,4.2603).
atom_coordinate_y(atom_124_21,-0.6483).
atom_coordinate_z(atom_124_21,0.0000).
atom_symbol(atom_124_21,c).
mass_difference(atom_124_21,0).
charge(atom_124_21,0).
atom_atom_mapping_number(atom_124_21,0).
is_atom(atom_124_22).
atom_number(molecule124,atom_124_22,22).
atom_coordinate_x(atom_124_22,4.2603).
atom_coordinate_y(atom_124_22,-1.9581).
atom_coordinate_z(atom_124_22,0.0000).
atom_symbol(atom_124_22,c).
mass_difference(atom_124_22,0).
charge(atom_124_22,0).
atom_atom_mapping_number(atom_124_22,0).
is_atom(atom_124_23).
atom_number(molecule124,atom_124_23,23).
atom_coordinate_x(atom_124_23,7.2107).
atom_coordinate_y(atom_124_23,-6.5624).
atom_coordinate_z(atom_124_23,0.0000).
atom_symbol(atom_124_23,o).
mass_difference(atom_124_23,0).
charge(atom_124_23,0).
atom_atom_mapping_number(atom_124_23,0).
is_atom(atom_124_24).
atom_number(molecule124,atom_124_24,24).
atom_coordinate_x(atom_124_24,8.3353).
atom_coordinate_y(atom_124_24,-8.6926).
atom_coordinate_z(atom_124_24,0.0000).
atom_symbol(atom_124_24,s).
mass_difference(atom_124_24,0).
charge(atom_124_24,0).
atom_atom_mapping_number(atom_124_24,0).
is_atom(atom_124_25).
atom_number(molecule124,atom_124_25,25).
atom_coordinate_x(atom_124_25,8.3353).
atom_coordinate_y(atom_124_25,-7.3827).
atom_coordinate_z(atom_124_25,0.0000).
atom_symbol(atom_124_25,o).
mass_difference(atom_124_25,0).
charge(atom_124_25,0).
atom_atom_mapping_number(atom_124_25,0).
is_atom(atom_124_26).
atom_number(molecule124,atom_124_26,26).
atom_coordinate_x(atom_124_26,8.3353).
atom_coordinate_y(atom_124_26,-10.0024).
atom_coordinate_z(atom_124_26,0.0000).
atom_symbol(atom_124_26,o).
mass_difference(atom_124_26,0).
charge(atom_124_26,0).
atom_atom_mapping_number(atom_124_26,0).
is_atom(atom_124_27).
atom_number(molecule124,atom_124_27,27).
atom_coordinate_x(atom_124_27,9.6452).
atom_coordinate_y(atom_124_27,-8.6926).
atom_coordinate_z(atom_124_27,0.0000).
atom_symbol(atom_124_27,o).
mass_difference(atom_124_27,0).
charge(atom_124_27,-1).
atom_atom_mapping_number(atom_124_27,0).
is_atom(atom_124_28).
atom_number(molecule124,atom_124_28,28).
atom_coordinate_x(atom_124_28,4.4058).
atom_coordinate_y(atom_124_28,-10.9682).
atom_coordinate_z(atom_124_28,0.0000).
atom_symbol(atom_124_28,c).
mass_difference(atom_124_28,0).
charge(atom_124_28,0).
atom_atom_mapping_number(atom_124_28,0).
is_atom(atom_124_29).
atom_number(molecule124,atom_124_29,29).
atom_coordinate_x(atom_124_29,3.0960).
atom_coordinate_y(atom_124_29,-10.9682).
atom_coordinate_z(atom_124_29,0.0000).
atom_symbol(atom_124_29,c).
mass_difference(atom_124_29,0).
charge(atom_124_29,0).
atom_atom_mapping_number(atom_124_29,0).
is_atom(atom_124_30).
atom_number(molecule124,atom_124_30,30).
atom_coordinate_x(atom_124_30,2.4477).
atom_coordinate_y(atom_124_30,-9.8304).
atom_coordinate_z(atom_124_30,0.0000).
atom_symbol(atom_124_30,c).
mass_difference(atom_124_30,0).
charge(atom_124_30,0).
atom_atom_mapping_number(atom_124_30,0).
is_atom(atom_124_31).
atom_number(molecule124,atom_124_31,31).
atom_coordinate_x(atom_124_31,3.0960).
atom_coordinate_y(atom_124_31,-8.6926).
atom_coordinate_z(atom_124_31,0.0000).
atom_symbol(atom_124_31,c).
mass_difference(atom_124_31,0).
charge(atom_124_31,0).
atom_atom_mapping_number(atom_124_31,0).
is_atom(atom_124_32).
atom_number(molecule124,atom_124_32,32).
atom_coordinate_x(atom_124_32,2.4477).
atom_coordinate_y(atom_124_32,-12.0928).
atom_coordinate_z(atom_124_32,0.0000).
atom_symbol(atom_124_32,s).
mass_difference(atom_124_32,0).
charge(atom_124_32,0).
atom_atom_mapping_number(atom_124_32,0).
is_atom(atom_124_33).
atom_number(molecule124,atom_124_33,33).
atom_coordinate_x(atom_124_33,3.5723).
atom_coordinate_y(atom_124_33,-12.7544).
atom_coordinate_z(atom_124_33,0.0000).
atom_symbol(atom_124_33,o).
mass_difference(atom_124_33,0).
charge(atom_124_33,0).
atom_atom_mapping_number(atom_124_33,0).
is_atom(atom_124_34).
atom_number(molecule124,atom_124_34,34).
atom_coordinate_x(atom_124_34,1.3098).
atom_coordinate_y(atom_124_34,-11.4445).
atom_coordinate_z(atom_124_34,0.0000).
atom_symbol(atom_124_34,o).
mass_difference(atom_124_34,0).
charge(atom_124_34,0).
atom_atom_mapping_number(atom_124_34,0).
is_atom(atom_124_35).
atom_number(molecule124,atom_124_35,35).
atom_coordinate_x(atom_124_35,1.7861).
atom_coordinate_y(atom_124_35,-13.2307).
atom_coordinate_z(atom_124_35,0.0000).
atom_symbol(atom_124_35,o).
mass_difference(atom_124_35,0).
charge(atom_124_35,-1).
atom_atom_mapping_number(atom_124_35,0).
is_atom(atom_124_36).
atom_number(molecule124,atom_124_36,36).
atom_coordinate_x(atom_124_36,0.0000).
atom_coordinate_y(atom_124_36,-6.5492).
atom_coordinate_z(atom_124_36,0.0000).
atom_symbol(atom_124_36,na).
mass_difference(atom_124_36,0).
charge(atom_124_36,1).
atom_atom_mapping_number(atom_124_36,0).
is_atom(atom_124_37).
atom_number(molecule124,atom_124_37,37).
atom_coordinate_x(atom_124_37,0.0000).
atom_coordinate_y(atom_124_37,-7.8590).
atom_coordinate_z(atom_124_37,0.0000).
atom_symbol(atom_124_37,na).
mass_difference(atom_124_37,0).
charge(atom_124_37,1).
atom_atom_mapping_number(atom_124_37,0).
is_atom(atom_124_38).
atom_number(molecule124,atom_124_38,38).
atom_coordinate_x(atom_124_38,0.0000).
atom_coordinate_y(atom_124_38,-5.2394).
atom_coordinate_z(atom_124_38,0.0000).
atom_symbol(atom_124_38,na).
mass_difference(atom_124_38,0).
charge(atom_124_38,1).
atom_atom_mapping_number(atom_124_38,0).
dsstox_rid(molecule124,22431).
dsstox_cid(molecule124,1232).
dsstox_generic_sid(molecule124,21232).
% const72acf50c2470e169d6cb8a902fa345cc01993b6dd60230127357d917 --> 124_NCTRER_v4b
dsstox_fileid(molecule124,const72acf50c2470e169d6cb8a902fa345cc01993b6dd60230127357d917).
structure_formula(molecule124,c20h11n2na3o10s3).
structure_molecularweight(molecule124,604.473).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule124,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
% conste55d4bba02c95176a69cf148d3e1e4ed2382495b32e0e1a10b5a10ec --> salt 3Na
structure_testedform_definedorganic(molecule124,conste55d4bba02c95176a69cf148d3e1e4ed2382495b32e0e1a10b5a10ec).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule124,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constf75c7683a002cd61d02f66d24a0db322e8aa854a78ca5d1c49303f3c --> amaranth (FD&C red no. 2)
testsubstance_chemicalname(molecule124,constf75c7683a002cd61d02f66d24a0db322e8aa854a78ca5d1c49303f3c).
% constb4a98f0c6acea5841a34f645e7f93180af2adf9f382cb689ced1ca0e --> 915-67-3
testsubstance_casrn(molecule124,constb4a98f0c6acea5841a34f645e7f93180af2adf9f382cb689ced1ca0e).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule124,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constee19e6cab366b627a535f40303356db4f946ae7fd01790ccf6aea048 --> trisodium 3-hydroxy-4-[(Z)-(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonate
structure_chemicalname_iupac(molecule124,constee19e6cab366b627a535f40303356db4f946ae7fd01790ccf6aea048).
% constdb16f2e7ebef3b3c61a3ada90c0e103a093cb78d7f4cfa5bd29345fc --> C12(C(=CC(=C(C=1/N=N/C3=C4C(=C(C=C3)S(=O)(=O)[O-])C=CC=C4)O)S(=O)(=O)[O-])C=C(C=C2)S(=O)(=O)[O-]).[Na+].[Na+].[Na+]
structure_smiles(molecule124,constdb16f2e7ebef3b3c61a3ada90c0e103a093cb78d7f4cfa5bd29345fc).
% const092666d3a8902c9ed3a3d49d7fbba045ad07d628ead8b03a38d8a030 --> C12(C(=CC(=C(C=1/N=N/C3=C4C(=C(C=C3)S(=O)(=O)O)C=CC=C4)O)S(=O)(=O)O)C=C(C=C2)S(=O)(=O)O)
structure_parent_smiles(molecule124,const092666d3a8902c9ed3a3d49d7fbba045ad07d628ead8b03a38d8a030).
% const9681797635725c4ec03380030a8be6cbb1542877619d16720bd53025 --> InChI=1/C20H14N2O10S3.3Na/c23-20-18(35(30,31)32)10-11-9-12(33(24,25)26)5-6-13(11)19(20)22-21-16-7-8-17(34(27,28)29)15-4-2-1-3-14(15)16;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-21-;;;/fC20H11N2O10S3.3Na/q-3;3m
structure_inchi(molecule124,const9681797635725c4ec03380030a8be6cbb1542877619d16720bd53025).
% constc94a6f57a8a9446c2b3e52eb989da6b8caed30ddf3b06f4c375e6744 --> WLDHEUZGFKACJH-XXPYVGOUDD
structure_inchikey(molecule124,constc94a6f57a8a9446c2b3e52eb989da6b8caed30ddf3b06f4c375e6744).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule124,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule124,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule124,rat).
chemclass_erb(molecule124,misc).
er_rba(molecule124,0).
log_er_rba(molecule124,-10000).
f1_ring(molecule124,1).
f2_aromaticring(molecule124,1).
f3_phenolicring(molecule124,1).
f4_heteroatom(molecule124,0).
f5_phenol3nphenyl(molecule124,1).
f6_otherkeyfeatures(molecule124,0).
logp(molecule124,1.63).
number_of_atoms(molecule125,18).
number_of_bonds(molecule125,21).
number_of_atom_lists(molecule125,0).
has_binding_with(atom_125_1,atom_125_2).
first_bound_atom(bond2708,atom_125_1).
second_bound_atom(bond2708,atom_125_2).
double_bond(bond2708).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2708).
either_ring_or_chain_topology(bond2708).
unmarked(bond2708).
has_binding_with(atom_125_1,atom_125_10).
first_bound_atom(bond2709,atom_125_1).
second_bound_atom(bond2709,atom_125_10).
single_bond(bond2709).
non_stereo_bond(bond2709).
either_ring_or_chain_topology(bond2709).
unmarked(bond2709).
has_binding_with(atom_125_1,atom_125_14).
first_bound_atom(bond2710,atom_125_1).
second_bound_atom(bond2710,atom_125_14).
single_bond(bond2710).
non_stereo_bond(bond2710).
either_ring_or_chain_topology(bond2710).
unmarked(bond2710).
has_binding_with(atom_125_2,atom_125_3).
first_bound_atom(bond2711,atom_125_2).
second_bound_atom(bond2711,atom_125_3).
single_bond(bond2711).
non_stereo_bond(bond2711).
either_ring_or_chain_topology(bond2711).
unmarked(bond2711).
has_binding_with(atom_125_2,atom_125_11).
first_bound_atom(bond2712,atom_125_2).
second_bound_atom(bond2712,atom_125_11).
single_bond(bond2712).
non_stereo_bond(bond2712).
either_ring_or_chain_topology(bond2712).
unmarked(bond2712).
has_binding_with(atom_125_3,atom_125_4).
first_bound_atom(bond2713,atom_125_3).
second_bound_atom(bond2713,atom_125_4).
single_bond(bond2713).
non_stereo_bond(bond2713).
either_ring_or_chain_topology(bond2713).
unmarked(bond2713).
has_binding_with(atom_125_3,atom_125_8).
first_bound_atom(bond2714,atom_125_3).
second_bound_atom(bond2714,atom_125_8).
double_bond(bond2714).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2714).
either_ring_or_chain_topology(bond2714).
unmarked(bond2714).
has_binding_with(atom_125_4,atom_125_5).
first_bound_atom(bond2715,atom_125_4).
second_bound_atom(bond2715,atom_125_5).
double_bond(bond2715).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2715).
either_ring_or_chain_topology(bond2715).
unmarked(bond2715).
has_binding_with(atom_125_5,atom_125_6).
first_bound_atom(bond2716,atom_125_5).
second_bound_atom(bond2716,atom_125_6).
single_bond(bond2716).
non_stereo_bond(bond2716).
either_ring_or_chain_topology(bond2716).
unmarked(bond2716).
has_binding_with(atom_125_6,atom_125_7).
first_bound_atom(bond2717,atom_125_6).
second_bound_atom(bond2717,atom_125_7).
double_bond(bond2717).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2717).
either_ring_or_chain_topology(bond2717).
unmarked(bond2717).
has_binding_with(atom_125_7,atom_125_8).
first_bound_atom(bond2718,atom_125_7).
second_bound_atom(bond2718,atom_125_8).
single_bond(bond2718).
non_stereo_bond(bond2718).
either_ring_or_chain_topology(bond2718).
unmarked(bond2718).
has_binding_with(atom_125_8,atom_125_9).
first_bound_atom(bond2719,atom_125_8).
second_bound_atom(bond2719,atom_125_9).
single_bond(bond2719).
non_stereo_bond(bond2719).
either_ring_or_chain_topology(bond2719).
unmarked(bond2719).
has_binding_with(atom_125_9,atom_125_10).
first_bound_atom(bond2720,atom_125_9).
second_bound_atom(bond2720,atom_125_10).
double_bond(bond2720).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2720).
either_ring_or_chain_topology(bond2720).
unmarked(bond2720).
has_binding_with(atom_125_11,atom_125_12).
first_bound_atom(bond2721,atom_125_11).
second_bound_atom(bond2721,atom_125_12).
double_bond(bond2721).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2721).
either_ring_or_chain_topology(bond2721).
unmarked(bond2721).
has_binding_with(atom_125_12,atom_125_13).
first_bound_atom(bond2722,atom_125_12).
second_bound_atom(bond2722,atom_125_13).
single_bond(bond2722).
non_stereo_bond(bond2722).
either_ring_or_chain_topology(bond2722).
unmarked(bond2722).
has_binding_with(atom_125_13,atom_125_14).
first_bound_atom(bond2723,atom_125_13).
second_bound_atom(bond2723,atom_125_14).
double_bond(bond2723).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2723).
either_ring_or_chain_topology(bond2723).
unmarked(bond2723).
has_binding_with(atom_125_13,atom_125_18).
first_bound_atom(bond2724,atom_125_13).
second_bound_atom(bond2724,atom_125_18).
single_bond(bond2724).
non_stereo_bond(bond2724).
either_ring_or_chain_topology(bond2724).
unmarked(bond2724).
has_binding_with(atom_125_14,atom_125_15).
first_bound_atom(bond2725,atom_125_14).
second_bound_atom(bond2725,atom_125_15).
single_bond(bond2725).
non_stereo_bond(bond2725).
either_ring_or_chain_topology(bond2725).
unmarked(bond2725).
has_binding_with(atom_125_15,atom_125_16).
first_bound_atom(bond2726,atom_125_15).
second_bound_atom(bond2726,atom_125_16).
double_bond(bond2726).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2726).
either_ring_or_chain_topology(bond2726).
unmarked(bond2726).
has_binding_with(atom_125_16,atom_125_17).
first_bound_atom(bond2727,atom_125_16).
second_bound_atom(bond2727,atom_125_17).
single_bond(bond2727).
non_stereo_bond(bond2727).
either_ring_or_chain_topology(bond2727).
unmarked(bond2727).
has_binding_with(atom_125_17,atom_125_18).
first_bound_atom(bond2728,atom_125_17).
second_bound_atom(bond2728,atom_125_18).
double_bond(bond2728).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2728).
either_ring_or_chain_topology(bond2728).
unmarked(bond2728).
is_atom(atom_125_1).
atom_number(molecule125,atom_125_1,1).
atom_coordinate_x(atom_125_1,3.9927).
atom_coordinate_y(atom_125_1,-2.3075).
atom_coordinate_z(atom_125_1,0.0000).
atom_symbol(atom_125_1,c).
mass_difference(atom_125_1,0).
charge(atom_125_1,0).
atom_atom_mapping_number(atom_125_1,0).
is_atom(atom_125_2).
atom_number(molecule125,atom_125_2,2).
atom_coordinate_x(atom_125_2,4.6495).
atom_coordinate_y(atom_125_2,-1.1580).
atom_coordinate_z(atom_125_2,0.0000).
atom_symbol(atom_125_2,c).
mass_difference(atom_125_2,0).
charge(atom_125_2,0).
atom_atom_mapping_number(atom_125_2,0).
is_atom(atom_125_3).
atom_number(molecule125,atom_125_3,3).
atom_coordinate_x(atom_125_3,5.9804).
atom_coordinate_y(atom_125_3,-1.1580).
atom_coordinate_z(atom_125_3,0.0000).
atom_symbol(atom_125_3,c).
mass_difference(atom_125_3,0).
charge(atom_125_3,0).
atom_atom_mapping_number(atom_125_3,0).
is_atom(atom_125_4).
atom_number(molecule125,atom_125_4,4).
atom_coordinate_x(atom_125_4,6.6458).
atom_coordinate_y(atom_125_4,0.0000).
atom_coordinate_z(atom_125_4,0.0000).
atom_symbol(atom_125_4,c).
mass_difference(atom_125_4,0).
charge(atom_125_4,0).
atom_atom_mapping_number(atom_125_4,0).
is_atom(atom_125_5).
atom_number(molecule125,atom_125_5,5).
atom_coordinate_x(atom_125_5,7.9767).
atom_coordinate_y(atom_125_5,0.0000).
atom_coordinate_z(atom_125_5,0.0000).
atom_symbol(atom_125_5,c).
mass_difference(atom_125_5,0).
charge(atom_125_5,0).
atom_atom_mapping_number(atom_125_5,0).
is_atom(atom_125_6).
atom_number(molecule125,atom_125_6,6).
atom_coordinate_x(atom_125_6,8.6422).
atom_coordinate_y(atom_125_6,-1.1580).
atom_coordinate_z(atom_125_6,0.0000).
atom_symbol(atom_125_6,c).
mass_difference(atom_125_6,0).
charge(atom_125_6,0).
atom_atom_mapping_number(atom_125_6,0).
is_atom(atom_125_7).
atom_number(molecule125,atom_125_7,7).
atom_coordinate_x(atom_125_7,7.9767).
atom_coordinate_y(atom_125_7,-2.3075).
atom_coordinate_z(atom_125_7,0.0000).
atom_symbol(atom_125_7,c).
mass_difference(atom_125_7,0).
charge(atom_125_7,0).
atom_atom_mapping_number(atom_125_7,0).
is_atom(atom_125_8).
atom_number(molecule125,atom_125_8,8).
atom_coordinate_x(atom_125_8,6.6458).
atom_coordinate_y(atom_125_8,-2.3075).
atom_coordinate_z(atom_125_8,0.0000).
atom_symbol(atom_125_8,c).
mass_difference(atom_125_8,0).
charge(atom_125_8,0).
atom_atom_mapping_number(atom_125_8,0).
is_atom(atom_125_9).
atom_number(molecule125,atom_125_9,9).
atom_coordinate_x(atom_125_9,5.9804).
atom_coordinate_y(atom_125_9,-3.4569).
atom_coordinate_z(atom_125_9,0.0000).
atom_symbol(atom_125_9,c).
mass_difference(atom_125_9,0).
charge(atom_125_9,0).
atom_atom_mapping_number(atom_125_9,0).
is_atom(atom_125_10).
atom_number(molecule125,atom_125_10,10).
atom_coordinate_x(atom_125_10,4.6495).
atom_coordinate_y(atom_125_10,-3.4569).
atom_coordinate_z(atom_125_10,0.0000).
atom_symbol(atom_125_10,c).
mass_difference(atom_125_10,0).
charge(atom_125_10,0).
atom_atom_mapping_number(atom_125_10,0).
is_atom(atom_125_11).
atom_number(molecule125,atom_125_11,11).
atom_coordinate_x(atom_125_11,3.9927).
atom_coordinate_y(atom_125_11,0.0000).
atom_coordinate_z(atom_125_11,0.0000).
atom_symbol(atom_125_11,c).
mass_difference(atom_125_11,0).
charge(atom_125_11,0).
atom_atom_mapping_number(atom_125_11,0).
is_atom(atom_125_12).
atom_number(molecule125,atom_125_12,12).
atom_coordinate_x(atom_125_12,2.6618).
atom_coordinate_y(atom_125_12,0.0000).
atom_coordinate_z(atom_125_12,0.0000).
atom_symbol(atom_125_12,c).
mass_difference(atom_125_12,0).
charge(atom_125_12,0).
atom_atom_mapping_number(atom_125_12,0).
is_atom(atom_125_13).
atom_number(molecule125,atom_125_13,13).
atom_coordinate_x(atom_125_13,1.9963).
atom_coordinate_y(atom_125_13,-1.1580).
atom_coordinate_z(atom_125_13,0.0000).
atom_symbol(atom_125_13,c).
mass_difference(atom_125_13,0).
charge(atom_125_13,0).
atom_atom_mapping_number(atom_125_13,0).
is_atom(atom_125_14).
atom_number(molecule125,atom_125_14,14).
atom_coordinate_x(atom_125_14,2.6618).
atom_coordinate_y(atom_125_14,-2.3075).
atom_coordinate_z(atom_125_14,0.0000).
atom_symbol(atom_125_14,c).
mass_difference(atom_125_14,0).
charge(atom_125_14,0).
atom_atom_mapping_number(atom_125_14,0).
is_atom(atom_125_15).
atom_number(molecule125,atom_125_15,15).
atom_coordinate_x(atom_125_15,1.9963).
atom_coordinate_y(atom_125_15,-3.4569).
atom_coordinate_z(atom_125_15,0.0000).
atom_symbol(atom_125_15,c).
mass_difference(atom_125_15,0).
charge(atom_125_15,0).
atom_atom_mapping_number(atom_125_15,0).
is_atom(atom_125_16).
atom_number(molecule125,atom_125_16,16).
atom_coordinate_x(atom_125_16,0.6654).
atom_coordinate_y(atom_125_16,-3.4569).
atom_coordinate_z(atom_125_16,0.0000).
atom_symbol(atom_125_16,c).
mass_difference(atom_125_16,0).
charge(atom_125_16,0).
atom_atom_mapping_number(atom_125_16,0).
is_atom(atom_125_17).
atom_number(molecule125,atom_125_17,17).
atom_coordinate_x(atom_125_17,0.0000).
atom_coordinate_y(atom_125_17,-2.3075).
atom_coordinate_z(atom_125_17,0.0000).
atom_symbol(atom_125_17,c).
mass_difference(atom_125_17,0).
charge(atom_125_17,0).
atom_atom_mapping_number(atom_125_17,0).
is_atom(atom_125_18).
atom_number(molecule125,atom_125_18,18).
atom_coordinate_x(atom_125_18,0.6654).
atom_coordinate_y(atom_125_18,-1.1580).
atom_coordinate_z(atom_125_18,0.0000).
atom_symbol(atom_125_18,c).
mass_difference(atom_125_18,0).
charge(atom_125_18,0).
atom_atom_mapping_number(atom_125_18,0).
dsstox_rid(molecule125,22432).
dsstox_cid(molecule125,2432).
dsstox_generic_sid(molecule125,22432).
% conste9ff4fe108a3802271772be7875c6a6a6a4d9d81e1dc59845098d468 --> 125_NCTRER_v4b
dsstox_fileid(molecule125,conste9ff4fe108a3802271772be7875c6a6a6a4d9d81e1dc59845098d468).
structure_formula(molecule125,c18h12).
structure_molecularweight(molecule125,228.2879).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule125,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule125,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule125,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule125,chrysene).
% const8d969667388824e8fc796bba4844e74710d66c04199929fd75e3133e --> 218-01-9
testsubstance_casrn(molecule125,const8d969667388824e8fc796bba4844e74710d66c04199929fd75e3133e).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule125,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
structure_chemicalname_iupac(molecule125,chrysene).
% const391a3dde79e017620710674daa98e158b31dfc97d0378fb5190ba0f3 --> C13=CC=CC=C1C=CC4=C2C=CC=CC2=CC=C34
structure_smiles(molecule125,const391a3dde79e017620710674daa98e158b31dfc97d0378fb5190ba0f3).
% const391a3dde79e017620710674daa98e158b31dfc97d0378fb5190ba0f3 --> C13=CC=CC=C1C=CC4=C2C=CC=CC2=CC=C34
structure_parent_smiles(molecule125,const391a3dde79e017620710674daa98e158b31dfc97d0378fb5190ba0f3).
% const219e54b32a9415e82765496ee1cac9077dd49a3211f03230ee483507 --> InChI=1/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H
structure_inchi(molecule125,const219e54b32a9415e82765496ee1cac9077dd49a3211f03230ee483507).
% constb87e754fe214109af3d0901fb6a92496c8866e5d660b4c00c508388f --> WDECIBYCCFPHNR-UHFFFAOYAK
structure_inchikey(molecule125,constb87e754fe214109af3d0901fb6a92496c8866e5d660b4c00c508388f).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule125,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule125,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule125,rat).
chemclass_erb(molecule125,misc).
er_rba(molecule125,0).
log_er_rba(molecule125,-10000).
f1_ring(molecule125,1).
f2_aromaticring(molecule125,1).
f3_phenolicring(molecule125,0).
f4_heteroatom(molecule125,0).
f5_phenol3nphenyl(molecule125,0).
f6_otherkeyfeatures(molecule125,0).
logp(molecule125,5.52).
number_of_atoms(molecule126,15).
number_of_bonds(molecule126,16).
number_of_atom_lists(molecule126,0).
has_binding_with(atom_126_1,atom_126_2).
first_bound_atom(bond2729,atom_126_1).
second_bound_atom(bond2729,atom_126_2).
double_bond(bond2729).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2729).
either_ring_or_chain_topology(bond2729).
unmarked(bond2729).
has_binding_with(atom_126_2,atom_126_3).
first_bound_atom(bond2730,atom_126_2).
second_bound_atom(bond2730,atom_126_3).
single_bond(bond2730).
non_stereo_bond(bond2730).
either_ring_or_chain_topology(bond2730).
unmarked(bond2730).
has_binding_with(atom_126_2,atom_126_14).
first_bound_atom(bond2731,atom_126_2).
second_bound_atom(bond2731,atom_126_14).
single_bond(bond2731).
non_stereo_bond(bond2731).
either_ring_or_chain_topology(bond2731).
unmarked(bond2731).
has_binding_with(atom_126_3,atom_126_4).
first_bound_atom(bond2732,atom_126_3).
second_bound_atom(bond2732,atom_126_4).
single_bond(bond2732).
non_stereo_bond(bond2732).
either_ring_or_chain_topology(bond2732).
unmarked(bond2732).
has_binding_with(atom_126_4,atom_126_5).
first_bound_atom(bond2733,atom_126_4).
second_bound_atom(bond2733,atom_126_5).
double_bond(bond2733).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2733).
either_ring_or_chain_topology(bond2733).
unmarked(bond2733).
has_binding_with(atom_126_4,atom_126_9).
first_bound_atom(bond2734,atom_126_4).
second_bound_atom(bond2734,atom_126_9).
single_bond(bond2734).
non_stereo_bond(bond2734).
either_ring_or_chain_topology(bond2734).
unmarked(bond2734).
has_binding_with(atom_126_5,atom_126_6).
first_bound_atom(bond2735,atom_126_5).
second_bound_atom(bond2735,atom_126_6).
single_bond(bond2735).
non_stereo_bond(bond2735).
either_ring_or_chain_topology(bond2735).
unmarked(bond2735).
has_binding_with(atom_126_5,atom_126_13).
first_bound_atom(bond2736,atom_126_5).
second_bound_atom(bond2736,atom_126_13).
single_bond(bond2736).
non_stereo_bond(bond2736).
either_ring_or_chain_topology(bond2736).
unmarked(bond2736).
has_binding_with(atom_126_6,atom_126_7).
first_bound_atom(bond2737,atom_126_6).
second_bound_atom(bond2737,atom_126_7).
double_bond(bond2737).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2737).
either_ring_or_chain_topology(bond2737).
unmarked(bond2737).
has_binding_with(atom_126_6,atom_126_10).
first_bound_atom(bond2738,atom_126_6).
second_bound_atom(bond2738,atom_126_10).
single_bond(bond2738).
non_stereo_bond(bond2738).
either_ring_or_chain_topology(bond2738).
unmarked(bond2738).
has_binding_with(atom_126_7,atom_126_8).
first_bound_atom(bond2739,atom_126_7).
second_bound_atom(bond2739,atom_126_8).
single_bond(bond2739).
non_stereo_bond(bond2739).
either_ring_or_chain_topology(bond2739).
unmarked(bond2739).
has_binding_with(atom_126_8,atom_126_9).
first_bound_atom(bond2740,atom_126_8).
second_bound_atom(bond2740,atom_126_9).
double_bond(bond2740).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2740).
either_ring_or_chain_topology(bond2740).
unmarked(bond2740).
has_binding_with(atom_126_10,atom_126_11).
first_bound_atom(bond2741,atom_126_10).
second_bound_atom(bond2741,atom_126_11).
double_bond(bond2741).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2741).
either_ring_or_chain_topology(bond2741).
unmarked(bond2741).
has_binding_with(atom_126_11,atom_126_12).
first_bound_atom(bond2742,atom_126_11).
second_bound_atom(bond2742,atom_126_12).
single_bond(bond2742).
non_stereo_bond(bond2742).
either_ring_or_chain_topology(bond2742).
unmarked(bond2742).
has_binding_with(atom_126_12,atom_126_13).
first_bound_atom(bond2743,atom_126_12).
second_bound_atom(bond2743,atom_126_13).
double_bond(bond2743).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2743).
either_ring_or_chain_topology(bond2743).
unmarked(bond2743).
has_binding_with(atom_126_14,atom_126_15).
first_bound_atom(bond2744,atom_126_14).
second_bound_atom(bond2744,atom_126_15).
single_bond(bond2744).
non_stereo_bond(bond2744).
either_ring_or_chain_topology(bond2744).
unmarked(bond2744).
is_atom(atom_126_1).
atom_number(molecule126,atom_126_1,1).
atom_coordinate_x(atom_126_1,1.1543).
atom_coordinate_y(atom_126_1,-0.6704).
atom_coordinate_z(atom_126_1,0.0000).
atom_symbol(atom_126_1,o).
mass_difference(atom_126_1,0).
charge(atom_126_1,0).
atom_atom_mapping_number(atom_126_1,0).
is_atom(atom_126_2).
atom_number(molecule126,atom_126_2,2).
atom_coordinate_x(atom_126_2,1.1543).
atom_coordinate_y(atom_126_2,-1.9975).
atom_coordinate_z(atom_126_2,0.0000).
atom_symbol(atom_126_2,c).
mass_difference(atom_126_2,0).
charge(atom_126_2,0).
atom_atom_mapping_number(atom_126_2,0).
is_atom(atom_126_3).
atom_number(molecule126,atom_126_3,3).
atom_coordinate_x(atom_126_3,2.3016).
atom_coordinate_y(atom_126_3,-2.6610).
atom_coordinate_z(atom_126_3,0.0000).
atom_symbol(atom_126_3,o).
mass_difference(atom_126_3,0).
charge(atom_126_3,0).
atom_atom_mapping_number(atom_126_3,0).
is_atom(atom_126_4).
atom_number(molecule126,atom_126_4,4).
atom_coordinate_x(atom_126_4,3.4559).
atom_coordinate_y(atom_126_4,-1.9975).
atom_coordinate_z(atom_126_4,0.0000).
atom_symbol(atom_126_4,c).
mass_difference(atom_126_4,0).
charge(atom_126_4,0).
atom_atom_mapping_number(atom_126_4,0).
is_atom(atom_126_5).
atom_number(molecule126,atom_126_5,5).
atom_coordinate_x(atom_126_5,4.6102).
atom_coordinate_y(atom_126_5,-2.6610).
atom_coordinate_z(atom_126_5,0.0000).
atom_symbol(atom_126_5,c).
mass_difference(atom_126_5,0).
charge(atom_126_5,0).
atom_atom_mapping_number(atom_126_5,0).
is_atom(atom_126_6).
atom_number(molecule126,atom_126_6,6).
atom_coordinate_x(atom_126_6,5.7575).
atom_coordinate_y(atom_126_6,-1.9975).
atom_coordinate_z(atom_126_6,0.0000).
atom_symbol(atom_126_6,c).
mass_difference(atom_126_6,0).
charge(atom_126_6,0).
atom_atom_mapping_number(atom_126_6,0).
is_atom(atom_126_7).
atom_number(molecule126,atom_126_7,7).
atom_coordinate_x(atom_126_7,5.7575).
atom_coordinate_y(atom_126_7,-0.6704).
atom_coordinate_z(atom_126_7,0.0000).
atom_symbol(atom_126_7,c).
mass_difference(atom_126_7,0).
charge(atom_126_7,0).
atom_atom_mapping_number(atom_126_7,0).
is_atom(atom_126_8).
atom_number(molecule126,atom_126_8,8).
atom_coordinate_x(atom_126_8,4.6102).
atom_coordinate_y(atom_126_8,0.0000).
atom_coordinate_z(atom_126_8,0.0000).
atom_symbol(atom_126_8,c).
mass_difference(atom_126_8,0).
charge(atom_126_8,0).
atom_atom_mapping_number(atom_126_8,0).
is_atom(atom_126_9).
atom_number(molecule126,atom_126_9,9).
atom_coordinate_x(atom_126_9,3.4559).
atom_coordinate_y(atom_126_9,-0.6704).
atom_coordinate_z(atom_126_9,0.0000).
atom_symbol(atom_126_9,c).
mass_difference(atom_126_9,0).
charge(atom_126_9,0).
atom_atom_mapping_number(atom_126_9,0).
is_atom(atom_126_10).
atom_number(molecule126,atom_126_10,10).
atom_coordinate_x(atom_126_10,6.9118).
atom_coordinate_y(atom_126_10,-2.6610).
atom_coordinate_z(atom_126_10,0.0000).
atom_symbol(atom_126_10,c).
mass_difference(atom_126_10,0).
charge(atom_126_10,0).
atom_atom_mapping_number(atom_126_10,0).
is_atom(atom_126_11).
atom_number(molecule126,atom_126_11,11).
atom_coordinate_x(atom_126_11,6.9118).
atom_coordinate_y(atom_126_11,-3.9950).
atom_coordinate_z(atom_126_11,0.0000).
atom_symbol(atom_126_11,c).
mass_difference(atom_126_11,0).
charge(atom_126_11,0).
atom_atom_mapping_number(atom_126_11,0).
is_atom(atom_126_12).
atom_number(molecule126,atom_126_12,12).
atom_coordinate_x(atom_126_12,5.7575).
atom_coordinate_y(atom_126_12,-4.6585).
atom_coordinate_z(atom_126_12,0.0000).
atom_symbol(atom_126_12,c).
mass_difference(atom_126_12,0).
charge(atom_126_12,0).
atom_atom_mapping_number(atom_126_12,0).
is_atom(atom_126_13).
atom_number(molecule126,atom_126_13,13).
atom_coordinate_x(atom_126_13,4.6102).
atom_coordinate_y(atom_126_13,-3.9950).
atom_coordinate_z(atom_126_13,0.0000).
atom_symbol(atom_126_13,c).
mass_difference(atom_126_13,0).
charge(atom_126_13,0).
atom_atom_mapping_number(atom_126_13,0).
is_atom(atom_126_14).
atom_number(molecule126,atom_126_14,14).
atom_coordinate_x(atom_126_14,0.0000).
atom_coordinate_y(atom_126_14,-2.6610).
atom_coordinate_z(atom_126_14,0.0000).
atom_symbol(atom_126_14,n).
mass_difference(atom_126_14,0).
charge(atom_126_14,0).
atom_atom_mapping_number(atom_126_14,0).
is_atom(atom_126_15).
atom_number(molecule126,atom_126_15,15).
atom_coordinate_x(atom_126_15,0.0000).
atom_coordinate_y(atom_126_15,-3.9950).
atom_coordinate_z(atom_126_15,0.0000).
atom_symbol(atom_126_15,c).
mass_difference(atom_126_15,0).
charge(atom_126_15,0).
atom_atom_mapping_number(atom_126_15,0).
dsstox_rid(molecule126,22433).
dsstox_cid(molecule126,247).
dsstox_generic_sid(molecule126,20247).
% const05b4f9155508f7ea7f333ad6774c3309fd696010d9fffa21686ee2e6 --> 126_NCTRER_v4b
dsstox_fileid(molecule126,const05b4f9155508f7ea7f333ad6774c3309fd696010d9fffa21686ee2e6).
structure_formula(molecule126,c12h11no2).
structure_molecularweight(molecule126,201.2212).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule126,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule126,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule126,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule126,carbaryl).
% const5ae93fbee88f3006c87df86bb121db3aba574340998ff0fe4aac2495 --> 63-25-2
testsubstance_casrn(molecule126,const5ae93fbee88f3006c87df86bb121db3aba574340998ff0fe4aac2495).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule126,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const7d54c071912140d76b0178c214d85f803d8ac84f08b379211f359256 --> naphthalen-1-yl methylcarbamate
structure_chemicalname_iupac(molecule126,const7d54c071912140d76b0178c214d85f803d8ac84f08b379211f359256).
% const0bc92144f6e9681deb54192c764eb0f7d7174ecd7a18126b5e103df2 --> O=C(OC1=C2C(=CC=C1)C=CC=C2)NC
structure_smiles(molecule126,const0bc92144f6e9681deb54192c764eb0f7d7174ecd7a18126b5e103df2).
% const0bc92144f6e9681deb54192c764eb0f7d7174ecd7a18126b5e103df2 --> O=C(OC1=C2C(=CC=C1)C=CC=C2)NC
structure_parent_smiles(molecule126,const0bc92144f6e9681deb54192c764eb0f7d7174ecd7a18126b5e103df2).
% const5aee1ffc1d0c6913c3224638c21a9d9b0079d460b5a0148c451ee85a --> InChI=1/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/f/h13H
structure_inchi(molecule126,const5aee1ffc1d0c6913c3224638c21a9d9b0079d460b5a0148c451ee85a).
% constbde441e5de0bc5d869f0e3728552ddf3d4695ec347938bfa42708705 --> CVXBEEMKQHEXEN-NDKGDYFDCM
structure_inchikey(molecule126,constbde441e5de0bc5d869f0e3728552ddf3d4695ec347938bfa42708705).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule126,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule126,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule126,rat).
chemclass_erb(molecule126,misc).
er_rba(molecule126,0).
log_er_rba(molecule126,-10000).
f1_ring(molecule126,1).
f2_aromaticring(molecule126,1).
f3_phenolicring(molecule126,0).
f4_heteroatom(molecule126,0).
f5_phenol3nphenyl(molecule126,0).
f6_otherkeyfeatures(molecule126,0).
logp(molecule126,2.35).
number_of_atoms(molecule127,16).
number_of_bonds(molecule127,17).
number_of_atom_lists(molecule127,0).
has_binding_with(atom_127_1,atom_127_2).
first_bound_atom(bond2745,atom_127_1).
second_bound_atom(bond2745,atom_127_2).
double_bond(bond2745).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2745).
either_ring_or_chain_topology(bond2745).
unmarked(bond2745).
has_binding_with(atom_127_2,atom_127_3).
first_bound_atom(bond2746,atom_127_2).
second_bound_atom(bond2746,atom_127_3).
single_bond(bond2746).
non_stereo_bond(bond2746).
either_ring_or_chain_topology(bond2746).
unmarked(bond2746).
has_binding_with(atom_127_2,atom_127_5).
first_bound_atom(bond2747,atom_127_2).
second_bound_atom(bond2747,atom_127_5).
single_bond(bond2747).
non_stereo_bond(bond2747).
either_ring_or_chain_topology(bond2747).
unmarked(bond2747).
has_binding_with(atom_127_3,atom_127_4).
first_bound_atom(bond2748,atom_127_3).
second_bound_atom(bond2748,atom_127_4).
single_bond(bond2748).
non_stereo_bond(bond2748).
either_ring_or_chain_topology(bond2748).
unmarked(bond2748).
has_binding_with(atom_127_5,atom_127_6).
first_bound_atom(bond2749,atom_127_5).
second_bound_atom(bond2749,atom_127_6).
single_bond(bond2749).
non_stereo_bond(bond2749).
either_ring_or_chain_topology(bond2749).
unmarked(bond2749).
has_binding_with(atom_127_6,atom_127_7).
first_bound_atom(bond2750,atom_127_6).
second_bound_atom(bond2750,atom_127_7).
double_bond(bond2750).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2750).
either_ring_or_chain_topology(bond2750).
unmarked(bond2750).
has_binding_with(atom_127_6,atom_127_12).
first_bound_atom(bond2751,atom_127_6).
second_bound_atom(bond2751,atom_127_12).
single_bond(bond2751).
non_stereo_bond(bond2751).
either_ring_or_chain_topology(bond2751).
unmarked(bond2751).
has_binding_with(atom_127_7,atom_127_8).
first_bound_atom(bond2752,atom_127_7).
second_bound_atom(bond2752,atom_127_8).
single_bond(bond2752).
non_stereo_bond(bond2752).
either_ring_or_chain_topology(bond2752).
unmarked(bond2752).
has_binding_with(atom_127_8,atom_127_9).
first_bound_atom(bond2753,atom_127_8).
second_bound_atom(bond2753,atom_127_9).
double_bond(bond2753).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2753).
either_ring_or_chain_topology(bond2753).
unmarked(bond2753).
has_binding_with(atom_127_9,atom_127_10).
first_bound_atom(bond2754,atom_127_9).
second_bound_atom(bond2754,atom_127_10).
single_bond(bond2754).
non_stereo_bond(bond2754).
either_ring_or_chain_topology(bond2754).
unmarked(bond2754).
has_binding_with(atom_127_10,atom_127_11).
first_bound_atom(bond2755,atom_127_10).
second_bound_atom(bond2755,atom_127_11).
single_bond(bond2755).
non_stereo_bond(bond2755).
either_ring_or_chain_topology(bond2755).
unmarked(bond2755).
has_binding_with(atom_127_10,atom_127_12).
first_bound_atom(bond2756,atom_127_10).
second_bound_atom(bond2756,atom_127_12).
double_bond(bond2756).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2756).
either_ring_or_chain_topology(bond2756).
unmarked(bond2756).
has_binding_with(atom_127_11,atom_127_14).
first_bound_atom(bond2757,atom_127_11).
second_bound_atom(bond2757,atom_127_14).
single_bond(bond2757).
non_stereo_bond(bond2757).
either_ring_or_chain_topology(bond2757).
unmarked(bond2757).
has_binding_with(atom_127_12,atom_127_13).
first_bound_atom(bond2758,atom_127_12).
second_bound_atom(bond2758,atom_127_13).
single_bond(bond2758).
non_stereo_bond(bond2758).
either_ring_or_chain_topology(bond2758).
unmarked(bond2758).
has_binding_with(atom_127_13,atom_127_14).
first_bound_atom(bond2759,atom_127_13).
second_bound_atom(bond2759,atom_127_14).
single_bond(bond2759).
non_stereo_bond(bond2759).
either_ring_or_chain_topology(bond2759).
unmarked(bond2759).
has_binding_with(atom_127_14,atom_127_15).
first_bound_atom(bond2760,atom_127_14).
second_bound_atom(bond2760,atom_127_15).
single_bond(bond2760).
non_stereo_bond(bond2760).
either_ring_or_chain_topology(bond2760).
unmarked(bond2760).
has_binding_with(atom_127_14,atom_127_16).
first_bound_atom(bond2761,atom_127_14).
second_bound_atom(bond2761,atom_127_16).
single_bond(bond2761).
non_stereo_bond(bond2761).
either_ring_or_chain_topology(bond2761).
unmarked(bond2761).
is_atom(atom_127_1).
atom_number(molecule127,atom_127_1,1).
atom_coordinate_x(atom_127_1,1.1508).
atom_coordinate_y(atom_127_1,0.0000).
atom_coordinate_z(atom_127_1,0.0000).
atom_symbol(atom_127_1,o).
mass_difference(atom_127_1,0).
charge(atom_127_1,0).
atom_atom_mapping_number(atom_127_1,0).
is_atom(atom_127_2).
atom_number(molecule127,atom_127_2,2).
atom_coordinate_x(atom_127_2,1.1508).
atom_coordinate_y(atom_127_2,-1.3238).
atom_coordinate_z(atom_127_2,0.0000).
atom_symbol(atom_127_2,c).
mass_difference(atom_127_2,0).
charge(atom_127_2,0).
atom_atom_mapping_number(atom_127_2,0).
is_atom(atom_127_3).
atom_number(molecule127,atom_127_3,3).
atom_coordinate_x(atom_127_3,0.0000).
atom_coordinate_y(atom_127_3,-1.9890).
atom_coordinate_z(atom_127_3,0.0000).
atom_symbol(atom_127_3,n).
mass_difference(atom_127_3,0).
charge(atom_127_3,0).
atom_atom_mapping_number(atom_127_3,0).
is_atom(atom_127_4).
atom_number(molecule127,atom_127_4,4).
atom_coordinate_x(atom_127_4,0.0000).
atom_coordinate_y(atom_127_4,-3.3195).
atom_coordinate_z(atom_127_4,0.0000).
atom_symbol(atom_127_4,c).
mass_difference(atom_127_4,0).
charge(atom_127_4,0).
atom_atom_mapping_number(atom_127_4,0).
is_atom(atom_127_5).
atom_number(molecule127,atom_127_5,5).
atom_coordinate_x(atom_127_5,2.3017).
atom_coordinate_y(atom_127_5,-1.9890).
atom_coordinate_z(atom_127_5,0.0000).
atom_symbol(atom_127_5,o).
mass_difference(atom_127_5,0).
charge(atom_127_5,0).
atom_atom_mapping_number(atom_127_5,0).
is_atom(atom_127_6).
atom_number(molecule127,atom_127_6,6).
atom_coordinate_x(atom_127_6,2.3017).
atom_coordinate_y(atom_127_6,-3.3195).
atom_coordinate_z(atom_127_6,0.0000).
atom_symbol(atom_127_6,c).
mass_difference(atom_127_6,0).
charge(atom_127_6,0).
atom_atom_mapping_number(atom_127_6,0).
is_atom(atom_127_7).
atom_number(molecule127,atom_127_7,7).
atom_coordinate_x(atom_127_7,1.1508).
atom_coordinate_y(atom_127_7,-3.9847).
atom_coordinate_z(atom_127_7,0.0000).
atom_symbol(atom_127_7,c).
mass_difference(atom_127_7,0).
charge(atom_127_7,0).
atom_atom_mapping_number(atom_127_7,0).
is_atom(atom_127_8).
atom_number(molecule127,atom_127_8,8).
atom_coordinate_x(atom_127_8,1.1508).
atom_coordinate_y(atom_127_8,-5.3151).
atom_coordinate_z(atom_127_8,0.0000).
atom_symbol(atom_127_8,c).
mass_difference(atom_127_8,0).
charge(atom_127_8,0).
atom_atom_mapping_number(atom_127_8,0).
is_atom(atom_127_9).
atom_number(molecule127,atom_127_9,9).
atom_coordinate_x(atom_127_9,2.3017).
atom_coordinate_y(atom_127_9,-5.9803).
atom_coordinate_z(atom_127_9,0.0000).
atom_symbol(atom_127_9,c).
mass_difference(atom_127_9,0).
charge(atom_127_9,0).
atom_atom_mapping_number(atom_127_9,0).
is_atom(atom_127_10).
atom_number(molecule127,atom_127_10,10).
atom_coordinate_x(atom_127_10,3.4525).
atom_coordinate_y(atom_127_10,-5.3151).
atom_coordinate_z(atom_127_10,0.0000).
atom_symbol(atom_127_10,c).
mass_difference(atom_127_10,0).
charge(atom_127_10,0).
atom_atom_mapping_number(atom_127_10,0).
is_atom(atom_127_11).
atom_number(molecule127,atom_127_11,11).
atom_coordinate_x(atom_127_11,4.7231).
atom_coordinate_y(atom_127_11,-5.7276).
atom_coordinate_z(atom_127_11,0.0000).
atom_symbol(atom_127_11,c).
mass_difference(atom_127_11,0).
charge(atom_127_11,0).
atom_atom_mapping_number(atom_127_11,0).
is_atom(atom_127_12).
atom_number(molecule127,atom_127_12,12).
atom_coordinate_x(atom_127_12,3.4525).
atom_coordinate_y(atom_127_12,-3.9847).
atom_coordinate_z(atom_127_12,0.0000).
atom_symbol(atom_127_12,c).
mass_difference(atom_127_12,0).
charge(atom_127_12,0).
atom_atom_mapping_number(atom_127_12,0).
is_atom(atom_127_13).
atom_number(molecule127,atom_127_13,13).
atom_coordinate_x(atom_127_13,4.7231).
atom_coordinate_y(atom_127_13,-3.5722).
atom_coordinate_z(atom_127_13,0.0000).
atom_symbol(atom_127_13,o).
mass_difference(atom_127_13,0).
charge(atom_127_13,0).
atom_atom_mapping_number(atom_127_13,0).
is_atom(atom_127_14).
atom_number(molecule127,atom_127_14,14).
atom_coordinate_x(atom_127_14,5.5014).
atom_coordinate_y(atom_127_14,-4.6499).
atom_coordinate_z(atom_127_14,0.0000).
atom_symbol(atom_127_14,c).
mass_difference(atom_127_14,0).
charge(atom_127_14,0).
atom_atom_mapping_number(atom_127_14,0).
is_atom(atom_127_15).
atom_number(molecule127,atom_127_15,15).
atom_coordinate_x(atom_127_15,6.6522).
atom_coordinate_y(atom_127_15,-5.3151).
atom_coordinate_z(atom_127_15,0.0000).
atom_symbol(atom_127_15,c).
mass_difference(atom_127_15,0).
charge(atom_127_15,0).
atom_atom_mapping_number(atom_127_15,0).
is_atom(atom_127_16).
atom_number(molecule127,atom_127_16,16).
atom_coordinate_x(atom_127_16,6.6522).
atom_coordinate_y(atom_127_16,-3.9847).
atom_coordinate_z(atom_127_16,0.0000).
atom_symbol(atom_127_16,c).
mass_difference(atom_127_16,0).
charge(atom_127_16,0).
atom_atom_mapping_number(atom_127_16,0).
dsstox_rid(molecule127,22434).
dsstox_cid(molecule127,249).
dsstox_generic_sid(molecule127,20249).
% const1196d20a3aba8fda04b535a9732847b92890b2480eeedc2e74888643 --> 127_NCTRER_v4b
dsstox_fileid(molecule127,const1196d20a3aba8fda04b535a9732847b92890b2480eeedc2e74888643).
structure_formula(molecule127,c12h15no3).
structure_molecularweight(molecule127,221.2524).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule127,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule127,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule127,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule127,carbofuran).
% const9213fa6cb23c6986303bac8814bc4bb49689352f0022352df65c5997 --> 1563-66-2
testsubstance_casrn(molecule127,const9213fa6cb23c6986303bac8814bc4bb49689352f0022352df65c5997).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule127,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const4e75daea931b00cad04c1ef7c6ca7641764d3d200fab8c14cac27a7d --> 2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate
structure_chemicalname_iupac(molecule127,const4e75daea931b00cad04c1ef7c6ca7641764d3d200fab8c14cac27a7d).
% const786a76e296140f6f83e4d499bbcd4ecbbffd67ed40e2dfa9a1be3333 --> O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C
structure_smiles(molecule127,const786a76e296140f6f83e4d499bbcd4ecbbffd67ed40e2dfa9a1be3333).
% const786a76e296140f6f83e4d499bbcd4ecbbffd67ed40e2dfa9a1be3333 --> O=C(NC)OC1=CC=CC(C2)=C1OC2(C)C
structure_parent_smiles(molecule127,const786a76e296140f6f83e4d499bbcd4ecbbffd67ed40e2dfa9a1be3333).
% const4dafac723d537afb610b0461dccde103a6cc0a88fe27e069846c89d1 --> InChI=1/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)/f/h13H
structure_inchi(molecule127,const4dafac723d537afb610b0461dccde103a6cc0a88fe27e069846c89d1).
% const4ecd7f8a52ca0cfa55b45baad78585d9c286eb3b6f6227f2feda94c7 --> DUEPRVBVGDRKAG-NDKGDYFDCO
structure_inchikey(molecule127,const4ecd7f8a52ca0cfa55b45baad78585d9c286eb3b6f6227f2feda94c7).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule127,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule127,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule127,rat).
chemclass_erb(molecule127,misc).
er_rba(molecule127,0).
log_er_rba(molecule127,-10000).
f1_ring(molecule127,1).
f2_aromaticring(molecule127,1).
f3_phenolicring(molecule127,0).
f4_heteroatom(molecule127,0).
f5_phenol3nphenyl(molecule127,0).
f6_otherkeyfeatures(molecule127,0).
logp(molecule127,2.3).
number_of_atoms(molecule128,17).
number_of_bonds(molecule128,18).
number_of_atom_lists(molecule128,0).
has_binding_with(atom_128_1,atom_128_2).
first_bound_atom(bond2762,atom_128_1).
second_bound_atom(bond2762,atom_128_2).
single_bond(bond2762).
non_stereo_bond(bond2762).
either_ring_or_chain_topology(bond2762).
unmarked(bond2762).
has_binding_with(atom_128_2,atom_128_3).
first_bound_atom(bond2763,atom_128_2).
second_bound_atom(bond2763,atom_128_3).
double_bond(bond2763).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2763).
either_ring_or_chain_topology(bond2763).
unmarked(bond2763).
has_binding_with(atom_128_2,atom_128_8).
first_bound_atom(bond2764,atom_128_2).
second_bound_atom(bond2764,atom_128_8).
single_bond(bond2764).
non_stereo_bond(bond2764).
either_ring_or_chain_topology(bond2764).
unmarked(bond2764).
has_binding_with(atom_128_3,atom_128_4).
first_bound_atom(bond2765,atom_128_3).
second_bound_atom(bond2765,atom_128_4).
single_bond(bond2765).
non_stereo_bond(bond2765).
either_ring_or_chain_topology(bond2765).
unmarked(bond2765).
has_binding_with(atom_128_4,atom_128_5).
first_bound_atom(bond2766,atom_128_4).
second_bound_atom(bond2766,atom_128_5).
double_bond(bond2766).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2766).
either_ring_or_chain_topology(bond2766).
unmarked(bond2766).
has_binding_with(atom_128_5,atom_128_6).
first_bound_atom(bond2767,atom_128_5).
second_bound_atom(bond2767,atom_128_6).
single_bond(bond2767).
non_stereo_bond(bond2767).
either_ring_or_chain_topology(bond2767).
unmarked(bond2767).
has_binding_with(atom_128_5,atom_128_7).
first_bound_atom(bond2768,atom_128_5).
second_bound_atom(bond2768,atom_128_7).
single_bond(bond2768).
non_stereo_bond(bond2768).
either_ring_or_chain_topology(bond2768).
unmarked(bond2768).
has_binding_with(atom_128_7,atom_128_8).
first_bound_atom(bond2769,atom_128_7).
second_bound_atom(bond2769,atom_128_8).
double_bond(bond2769).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2769).
either_ring_or_chain_topology(bond2769).
unmarked(bond2769).
has_binding_with(atom_128_8,atom_128_9).
first_bound_atom(bond2770,atom_128_8).
second_bound_atom(bond2770,atom_128_9).
single_bond(bond2770).
non_stereo_bond(bond2770).
either_ring_or_chain_topology(bond2770).
unmarked(bond2770).
has_binding_with(atom_128_9,atom_128_10).
first_bound_atom(bond2771,atom_128_9).
second_bound_atom(bond2771,atom_128_10).
single_bond(bond2771).
non_stereo_bond(bond2771).
either_ring_or_chain_topology(bond2771).
unmarked(bond2771).
has_binding_with(atom_128_10,atom_128_11).
first_bound_atom(bond2772,atom_128_10).
second_bound_atom(bond2772,atom_128_11).
double_bond(bond2772).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2772).
either_ring_or_chain_topology(bond2772).
unmarked(bond2772).
has_binding_with(atom_128_10,atom_128_16).
first_bound_atom(bond2773,atom_128_10).
second_bound_atom(bond2773,atom_128_16).
single_bond(bond2773).
non_stereo_bond(bond2773).
either_ring_or_chain_topology(bond2773).
unmarked(bond2773).
has_binding_with(atom_128_11,atom_128_12).
first_bound_atom(bond2774,atom_128_11).
second_bound_atom(bond2774,atom_128_12).
single_bond(bond2774).
non_stereo_bond(bond2774).
either_ring_or_chain_topology(bond2774).
unmarked(bond2774).
has_binding_with(atom_128_12,atom_128_13).
first_bound_atom(bond2775,atom_128_12).
second_bound_atom(bond2775,atom_128_13).
single_bond(bond2775).
non_stereo_bond(bond2775).
either_ring_or_chain_topology(bond2775).
unmarked(bond2775).
has_binding_with(atom_128_12,atom_128_14).
first_bound_atom(bond2776,atom_128_12).
second_bound_atom(bond2776,atom_128_14).
double_bond(bond2776).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2776).
either_ring_or_chain_topology(bond2776).
unmarked(bond2776).
has_binding_with(atom_128_14,atom_128_15).
first_bound_atom(bond2777,atom_128_14).
second_bound_atom(bond2777,atom_128_15).
single_bond(bond2777).
non_stereo_bond(bond2777).
either_ring_or_chain_topology(bond2777).
unmarked(bond2777).
has_binding_with(atom_128_15,atom_128_16).
first_bound_atom(bond2778,atom_128_15).
second_bound_atom(bond2778,atom_128_16).
double_bond(bond2778).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2778).
either_ring_or_chain_topology(bond2778).
unmarked(bond2778).
has_binding_with(atom_128_16,atom_128_17).
first_bound_atom(bond2779,atom_128_16).
second_bound_atom(bond2779,atom_128_17).
single_bond(bond2779).
non_stereo_bond(bond2779).
either_ring_or_chain_topology(bond2779).
unmarked(bond2779).
is_atom(atom_128_1).
atom_number(molecule128,atom_128_1,1).
atom_coordinate_x(atom_128_1,4.6095).
atom_coordinate_y(atom_128_1,-6.6481).
atom_coordinate_z(atom_128_1,0.0000).
atom_symbol(atom_128_1,o).
mass_difference(atom_128_1,0).
charge(atom_128_1,0).
atom_atom_mapping_number(atom_128_1,0).
is_atom(atom_128_2).
atom_number(molecule128,atom_128_2,2).
atom_coordinate_x(atom_128_2,3.4554).
atom_coordinate_y(atom_128_2,-5.9847).
atom_coordinate_z(atom_128_2,0.0000).
atom_symbol(atom_128_2,c).
mass_difference(atom_128_2,0).
charge(atom_128_2,0).
atom_atom_mapping_number(atom_128_2,0).
is_atom(atom_128_3).
atom_number(molecule128,atom_128_3,3).
atom_coordinate_x(atom_128_3,2.3013).
atom_coordinate_y(atom_128_3,-6.6481).
atom_coordinate_z(atom_128_3,0.0000).
atom_symbol(atom_128_3,c).
mass_difference(atom_128_3,0).
charge(atom_128_3,0).
atom_atom_mapping_number(atom_128_3,0).
is_atom(atom_128_4).
atom_number(molecule128,atom_128_4,4).
atom_coordinate_x(atom_128_4,1.1541).
atom_coordinate_y(atom_128_4,-5.9847).
atom_coordinate_z(atom_128_4,0.0000).
atom_symbol(atom_128_4,c).
mass_difference(atom_128_4,0).
charge(atom_128_4,0).
atom_atom_mapping_number(atom_128_4,0).
is_atom(atom_128_5).
atom_number(molecule128,atom_128_5,5).
atom_coordinate_x(atom_128_5,1.1541).
atom_coordinate_y(atom_128_5,-4.6509).
atom_coordinate_z(atom_128_5,0.0000).
atom_symbol(atom_128_5,c).
mass_difference(atom_128_5,0).
charge(atom_128_5,0).
atom_atom_mapping_number(atom_128_5,0).
is_atom(atom_128_6).
atom_number(molecule128,atom_128_6,6).
atom_coordinate_x(atom_128_6,0.0000).
atom_coordinate_y(atom_128_6,-3.9875).
atom_coordinate_z(atom_128_6,0.0000).
atom_symbol(atom_128_6,cl).
mass_difference(atom_128_6,0).
charge(atom_128_6,0).
atom_atom_mapping_number(atom_128_6,0).
is_atom(atom_128_7).
atom_number(molecule128,atom_128_7,7).
atom_coordinate_x(atom_128_7,2.3013).
atom_coordinate_y(atom_128_7,-3.9875).
atom_coordinate_z(atom_128_7,0.0000).
atom_symbol(atom_128_7,c).
mass_difference(atom_128_7,0).
charge(atom_128_7,0).
atom_atom_mapping_number(atom_128_7,0).
is_atom(atom_128_8).
atom_number(molecule128,atom_128_8,8).
atom_coordinate_x(atom_128_8,3.4554).
atom_coordinate_y(atom_128_8,-4.6509).
atom_coordinate_z(atom_128_8,0.0000).
atom_symbol(atom_128_8,c).
mass_difference(atom_128_8,0).
charge(atom_128_8,0).
atom_atom_mapping_number(atom_128_8,0).
is_atom(atom_128_9).
atom_number(molecule128,atom_128_9,9).
atom_coordinate_x(atom_128_9,4.6095).
atom_coordinate_y(atom_128_9,-3.9875).
atom_coordinate_z(atom_128_9,0.0000).
atom_symbol(atom_128_9,c).
mass_difference(atom_128_9,0).
charge(atom_128_9,0).
atom_atom_mapping_number(atom_128_9,0).
is_atom(atom_128_10).
atom_number(molecule128,atom_128_10,10).
atom_coordinate_x(atom_128_10,4.6095).
atom_coordinate_y(atom_128_10,-2.6606).
atom_coordinate_z(atom_128_10,0.0000).
atom_symbol(atom_128_10,c).
mass_difference(atom_128_10,0).
charge(atom_128_10,0).
atom_atom_mapping_number(atom_128_10,0).
is_atom(atom_128_11).
atom_number(molecule128,atom_128_11,11).
atom_coordinate_x(atom_128_11,3.4554).
atom_coordinate_y(atom_128_11,-1.9903).
atom_coordinate_z(atom_128_11,0.0000).
atom_symbol(atom_128_11,c).
mass_difference(atom_128_11,0).
charge(atom_128_11,0).
atom_atom_mapping_number(atom_128_11,0).
is_atom(atom_128_12).
atom_number(molecule128,atom_128_12,12).
atom_coordinate_x(atom_128_12,3.4554).
atom_coordinate_y(atom_128_12,-0.6634).
atom_coordinate_z(atom_128_12,0.0000).
atom_symbol(atom_128_12,c).
mass_difference(atom_128_12,0).
charge(atom_128_12,0).
atom_atom_mapping_number(atom_128_12,0).
is_atom(atom_128_13).
atom_number(molecule128,atom_128_13,13).
atom_coordinate_x(atom_128_13,2.3013).
atom_coordinate_y(atom_128_13,0.0000).
atom_coordinate_z(atom_128_13,0.0000).
atom_symbol(atom_128_13,cl).
mass_difference(atom_128_13,0).
charge(atom_128_13,0).
atom_atom_mapping_number(atom_128_13,0).
is_atom(atom_128_14).
atom_number(molecule128,atom_128_14,14).
atom_coordinate_x(atom_128_14,4.6095).
atom_coordinate_y(atom_128_14,0.0000).
atom_coordinate_z(atom_128_14,0.0000).
atom_symbol(atom_128_14,c).
mass_difference(atom_128_14,0).
charge(atom_128_14,0).
atom_atom_mapping_number(atom_128_14,0).
is_atom(atom_128_15).
atom_number(molecule128,atom_128_15,15).
atom_coordinate_x(atom_128_15,5.7566).
atom_coordinate_y(atom_128_15,-0.6634).
atom_coordinate_z(atom_128_15,0.0000).
atom_symbol(atom_128_15,c).
mass_difference(atom_128_15,0).
charge(atom_128_15,0).
atom_atom_mapping_number(atom_128_15,0).
is_atom(atom_128_16).
atom_number(molecule128,atom_128_16,16).
atom_coordinate_x(atom_128_16,5.7566).
atom_coordinate_y(atom_128_16,-1.9903).
atom_coordinate_z(atom_128_16,0.0000).
atom_symbol(atom_128_16,c).
mass_difference(atom_128_16,0).
charge(atom_128_16,0).
atom_atom_mapping_number(atom_128_16,0).
is_atom(atom_128_17).
atom_number(molecule128,atom_128_17,17).
atom_coordinate_x(atom_128_17,6.9107).
atom_coordinate_y(atom_128_17,-2.6606).
atom_coordinate_z(atom_128_17,0.0000).
atom_symbol(atom_128_17,o).
mass_difference(atom_128_17,0).
charge(atom_128_17,0).
atom_atom_mapping_number(atom_128_17,0).
dsstox_rid(molecule128,22435).
dsstox_cid(molecule128,1824).
dsstox_generic_sid(molecule128,21824).
% const80f99b50d7cbe9e0a360cbd515ea3e88417dce2be628ee252e5ca669 --> 128_NCTRER_v4b
dsstox_fileid(molecule128,const80f99b50d7cbe9e0a360cbd515ea3e88417dce2be628ee252e5ca669).
structure_formula(molecule128,c13h10cl2o2).
structure_molecularweight(molecule128,269.1233).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule128,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule128,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule128,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const769ff6419f9f9b844a9f0a7880231b139cddda1e7bffdd3658cb9425 --> 2,2'-methylenebis(4-chlorophenol)
testsubstance_chemicalname(molecule128,const769ff6419f9f9b844a9f0a7880231b139cddda1e7bffdd3658cb9425).
% constac464643dc76a269d45ba96d2329e58c36a27451ebcb9a226724d6ea --> 97-23-4
testsubstance_casrn(molecule128,constac464643dc76a269d45ba96d2329e58c36a27451ebcb9a226724d6ea).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule128,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constf6ecdef645079392db9cae51639792c9c4da3b1b9e1a3f7e538a3d54 --> 2,2'-methanediylbis(4-chlorophenol)
structure_chemicalname_iupac(molecule128,constf6ecdef645079392db9cae51639792c9c4da3b1b9e1a3f7e538a3d54).
% const9310c42f08ae877184b1bc742a9409ce99ab479fe372c1b52ba065de --> OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O
structure_smiles(molecule128,const9310c42f08ae877184b1bc742a9409ce99ab479fe372c1b52ba065de).
% const9310c42f08ae877184b1bc742a9409ce99ab479fe372c1b52ba065de --> OC1=CC=C(Cl)C=C1CC2=CC(Cl)=CC=C2O
structure_parent_smiles(molecule128,const9310c42f08ae877184b1bc742a9409ce99ab479fe372c1b52ba065de).
% const0ca5981ae2cfac696bd2ac2e4f8e23ebff32171de42c1dee485c2257 --> InChI=1/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
structure_inchi(molecule128,const0ca5981ae2cfac696bd2ac2e4f8e23ebff32171de42c1dee485c2257).
% const941b2ba25597474bedcc1efe7d51ec9d3be3fe4e11c8981db1bab1ed --> MDNWOSOZYLHTCG-UHFFFAOYAJ
structure_inchikey(molecule128,const941b2ba25597474bedcc1efe7d51ec9d3be3fe4e11c8981db1bab1ed).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule128,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule128,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule128,rat).
% const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162 --> Diphenylmethanes Diphenolalkanes
chemclass_erb(molecule128,const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162).
er_rba(molecule128,0.0035).
log_er_rba(molecule128,-2.45).
mean_er_rba_chemclass(molecule128,0.0087).
f1_ring(molecule128,1).
f2_aromaticring(molecule128,1).
f3_phenolicring(molecule128,1).
f4_heteroatom(molecule128,0).
f5_phenol3nphenyl(molecule128,1).
f6_otherkeyfeatures(molecule128,0).
logp(molecule128,4.34).
number_of_atoms(molecule129,21).
number_of_bonds(molecule129,22).
number_of_atom_lists(molecule129,0).
has_binding_with(atom_129_1,atom_129_2).
first_bound_atom(bond2780,atom_129_1).
second_bound_atom(bond2780,atom_129_2).
single_bond(bond2780).
non_stereo_bond(bond2780).
either_ring_or_chain_topology(bond2780).
unmarked(bond2780).
has_binding_with(atom_129_1,atom_129_7).
first_bound_atom(bond2781,atom_129_1).
second_bound_atom(bond2781,atom_129_7).
single_bond(bond2781).
non_stereo_bond(bond2781).
either_ring_or_chain_topology(bond2781).
unmarked(bond2781).
has_binding_with(atom_129_1,atom_129_14).
first_bound_atom(bond2782,atom_129_1).
second_bound_atom(bond2782,atom_129_14).
single_bond(bond2782).
non_stereo_bond(bond2782).
either_ring_or_chain_topology(bond2782).
unmarked(bond2782).
has_binding_with(atom_129_1,atom_129_21).
first_bound_atom(bond2783,atom_129_1).
second_bound_atom(bond2783,atom_129_21).
single_bond(bond2783).
non_stereo_bond(bond2783).
either_ring_or_chain_topology(bond2783).
unmarked(bond2783).
has_binding_with(atom_129_2,atom_129_3).
first_bound_atom(bond2784,atom_129_2).
second_bound_atom(bond2784,atom_129_3).
single_bond(bond2784).
non_stereo_bond(bond2784).
either_ring_or_chain_topology(bond2784).
unmarked(bond2784).
has_binding_with(atom_129_3,atom_129_4).
first_bound_atom(bond2785,atom_129_3).
second_bound_atom(bond2785,atom_129_4).
single_bond(bond2785).
non_stereo_bond(bond2785).
either_ring_or_chain_topology(bond2785).
unmarked(bond2785).
has_binding_with(atom_129_4,atom_129_5).
first_bound_atom(bond2786,atom_129_4).
second_bound_atom(bond2786,atom_129_5).
double_bond(bond2786).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2786).
either_ring_or_chain_topology(bond2786).
unmarked(bond2786).
has_binding_with(atom_129_4,atom_129_6).
first_bound_atom(bond2787,atom_129_4).
second_bound_atom(bond2787,atom_129_6).
single_bond(bond2787).
non_stereo_bond(bond2787).
either_ring_or_chain_topology(bond2787).
unmarked(bond2787).
has_binding_with(atom_129_7,atom_129_8).
first_bound_atom(bond2788,atom_129_7).
second_bound_atom(bond2788,atom_129_8).
single_bond(bond2788).
non_stereo_bond(bond2788).
either_ring_or_chain_topology(bond2788).
unmarked(bond2788).
has_binding_with(atom_129_7,atom_129_12).
first_bound_atom(bond2789,atom_129_7).
second_bound_atom(bond2789,atom_129_12).
double_bond(bond2789).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2789).
either_ring_or_chain_topology(bond2789).
unmarked(bond2789).
has_binding_with(atom_129_8,atom_129_9).
first_bound_atom(bond2790,atom_129_8).
second_bound_atom(bond2790,atom_129_9).
double_bond(bond2790).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2790).
either_ring_or_chain_topology(bond2790).
unmarked(bond2790).
has_binding_with(atom_129_9,atom_129_10).
first_bound_atom(bond2791,atom_129_9).
second_bound_atom(bond2791,atom_129_10).
single_bond(bond2791).
non_stereo_bond(bond2791).
either_ring_or_chain_topology(bond2791).
unmarked(bond2791).
has_binding_with(atom_129_10,atom_129_11).
first_bound_atom(bond2792,atom_129_10).
second_bound_atom(bond2792,atom_129_11).
double_bond(bond2792).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2792).
either_ring_or_chain_topology(bond2792).
unmarked(bond2792).
has_binding_with(atom_129_10,atom_129_13).
first_bound_atom(bond2793,atom_129_10).
second_bound_atom(bond2793,atom_129_13).
single_bond(bond2793).
non_stereo_bond(bond2793).
either_ring_or_chain_topology(bond2793).
unmarked(bond2793).
has_binding_with(atom_129_11,atom_129_12).
first_bound_atom(bond2794,atom_129_11).
second_bound_atom(bond2794,atom_129_12).
single_bond(bond2794).
non_stereo_bond(bond2794).
either_ring_or_chain_topology(bond2794).
unmarked(bond2794).
has_binding_with(atom_129_14,atom_129_15).
first_bound_atom(bond2795,atom_129_14).
second_bound_atom(bond2795,atom_129_15).
double_bond(bond2795).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2795).
either_ring_or_chain_topology(bond2795).
unmarked(bond2795).
has_binding_with(atom_129_14,atom_129_19).
first_bound_atom(bond2796,atom_129_14).
second_bound_atom(bond2796,atom_129_19).
single_bond(bond2796).
non_stereo_bond(bond2796).
either_ring_or_chain_topology(bond2796).
unmarked(bond2796).
has_binding_with(atom_129_15,atom_129_16).
first_bound_atom(bond2797,atom_129_15).
second_bound_atom(bond2797,atom_129_16).
single_bond(bond2797).
non_stereo_bond(bond2797).
either_ring_or_chain_topology(bond2797).
unmarked(bond2797).
has_binding_with(atom_129_16,atom_129_17).
first_bound_atom(bond2798,atom_129_16).
second_bound_atom(bond2798,atom_129_17).
double_bond(bond2798).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2798).
either_ring_or_chain_topology(bond2798).
unmarked(bond2798).
has_binding_with(atom_129_17,atom_129_18).
first_bound_atom(bond2799,atom_129_17).
second_bound_atom(bond2799,atom_129_18).
single_bond(bond2799).
non_stereo_bond(bond2799).
either_ring_or_chain_topology(bond2799).
unmarked(bond2799).
has_binding_with(atom_129_17,atom_129_20).
first_bound_atom(bond2800,atom_129_17).
second_bound_atom(bond2800,atom_129_20).
single_bond(bond2800).
non_stereo_bond(bond2800).
either_ring_or_chain_topology(bond2800).
unmarked(bond2800).
has_binding_with(atom_129_18,atom_129_19).
first_bound_atom(bond2801,atom_129_18).
second_bound_atom(bond2801,atom_129_19).
double_bond(bond2801).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2801).
either_ring_or_chain_topology(bond2801).
unmarked(bond2801).
is_atom(atom_129_1).
atom_number(molecule129,atom_129_1,1).
atom_coordinate_x(atom_129_1,2.3016).
atom_coordinate_y(atom_129_1,-5.3207).
atom_coordinate_z(atom_129_1,0.0000).
atom_symbol(atom_129_1,c).
mass_difference(atom_129_1,0).
charge(atom_129_1,0).
atom_atom_mapping_number(atom_129_1,0).
is_atom(atom_129_2).
atom_number(molecule129,atom_129_2,2).
atom_coordinate_x(atom_129_2,2.3016).
atom_coordinate_y(atom_129_2,-6.6532).
atom_coordinate_z(atom_129_2,0.0000).
atom_symbol(atom_129_2,c).
mass_difference(atom_129_2,0).
charge(atom_129_2,0).
atom_atom_mapping_number(atom_129_2,0).
is_atom(atom_129_3).
atom_number(molecule129,atom_129_3,3).
atom_coordinate_x(atom_129_3,1.1555).
atom_coordinate_y(atom_129_3,-7.3241).
atom_coordinate_z(atom_129_3,0.0000).
atom_symbol(atom_129_3,c).
mass_difference(atom_129_3,0).
charge(atom_129_3,0).
atom_atom_mapping_number(atom_129_3,0).
is_atom(atom_129_4).
atom_number(molecule129,atom_129_4,4).
atom_coordinate_x(atom_129_4,1.1555).
atom_coordinate_y(atom_129_4,-8.6567).
atom_coordinate_z(atom_129_4,0.0000).
atom_symbol(atom_129_4,c).
mass_difference(atom_129_4,0).
charge(atom_129_4,0).
atom_atom_mapping_number(atom_129_4,0).
is_atom(atom_129_5).
atom_number(molecule129,atom_129_5,5).
atom_coordinate_x(atom_129_5,2.3016).
atom_coordinate_y(atom_129_5,-9.3183).
atom_coordinate_z(atom_129_5,0.0000).
atom_symbol(atom_129_5,o).
mass_difference(atom_129_5,0).
charge(atom_129_5,0).
atom_atom_mapping_number(atom_129_5,0).
is_atom(atom_129_6).
atom_number(molecule129,atom_129_6,6).
atom_coordinate_x(atom_129_6,0.0000).
atom_coordinate_y(atom_129_6,-9.3183).
atom_coordinate_z(atom_129_6,0.0000).
atom_symbol(atom_129_6,o).
mass_difference(atom_129_6,0).
charge(atom_129_6,0).
atom_atom_mapping_number(atom_129_6,0).
is_atom(atom_129_7).
atom_number(molecule129,atom_129_7,7).
atom_coordinate_x(atom_129_7,2.3016).
atom_coordinate_y(atom_129_7,-3.9975).
atom_coordinate_z(atom_129_7,0.0000).
atom_symbol(atom_129_7,c).
mass_difference(atom_129_7,0).
charge(atom_129_7,0).
atom_atom_mapping_number(atom_129_7,0).
is_atom(atom_129_8).
atom_number(molecule129,atom_129_8,8).
atom_coordinate_x(atom_129_8,1.1555).
atom_coordinate_y(atom_129_8,-3.3266).
atom_coordinate_z(atom_129_8,0.0000).
atom_symbol(atom_129_8,c).
mass_difference(atom_129_8,0).
charge(atom_129_8,0).
atom_atom_mapping_number(atom_129_8,0).
is_atom(atom_129_9).
atom_number(molecule129,atom_129_9,9).
atom_coordinate_x(atom_129_9,1.1555).
atom_coordinate_y(atom_129_9,-1.9941).
atom_coordinate_z(atom_129_9,0.0000).
atom_symbol(atom_129_9,c).
mass_difference(atom_129_9,0).
charge(atom_129_9,0).
atom_atom_mapping_number(atom_129_9,0).
is_atom(atom_129_10).
atom_number(molecule129,atom_129_10,10).
atom_coordinate_x(atom_129_10,2.3016).
atom_coordinate_y(atom_129_10,-1.3325).
atom_coordinate_z(atom_129_10,0.0000).
atom_symbol(atom_129_10,c).
mass_difference(atom_129_10,0).
charge(atom_129_10,0).
atom_atom_mapping_number(atom_129_10,0).
is_atom(atom_129_11).
atom_number(molecule129,atom_129_11,11).
atom_coordinate_x(atom_129_11,3.4571).
atom_coordinate_y(atom_129_11,-1.9941).
atom_coordinate_z(atom_129_11,0.0000).
atom_symbol(atom_129_11,c).
mass_difference(atom_129_11,0).
charge(atom_129_11,0).
atom_atom_mapping_number(atom_129_11,0).
is_atom(atom_129_12).
atom_number(molecule129,atom_129_12,12).
atom_coordinate_x(atom_129_12,3.4571).
atom_coordinate_y(atom_129_12,-3.3266).
atom_coordinate_z(atom_129_12,0.0000).
atom_symbol(atom_129_12,c).
mass_difference(atom_129_12,0).
charge(atom_129_12,0).
atom_atom_mapping_number(atom_129_12,0).
is_atom(atom_129_13).
atom_number(molecule129,atom_129_13,13).
atom_coordinate_x(atom_129_13,2.3016).
atom_coordinate_y(atom_129_13,0.0000).
atom_coordinate_z(atom_129_13,0.0000).
atom_symbol(atom_129_13,o).
mass_difference(atom_129_13,0).
charge(atom_129_13,0).
atom_atom_mapping_number(atom_129_13,0).
is_atom(atom_129_14).
atom_number(molecule129,atom_129_14,14).
atom_coordinate_x(atom_129_14,3.6341).
atom_coordinate_y(atom_129_14,-5.3207).
atom_coordinate_z(atom_129_14,0.0000).
atom_symbol(atom_129_14,c).
mass_difference(atom_129_14,0).
charge(atom_129_14,0).
atom_atom_mapping_number(atom_129_14,0).
is_atom(atom_129_15).
atom_number(molecule129,atom_129_15,15).
atom_coordinate_x(atom_129_15,4.3050).
atom_coordinate_y(atom_129_15,-4.1746).
atom_coordinate_z(atom_129_15,0.0000).
atom_symbol(atom_129_15,c).
mass_difference(atom_129_15,0).
charge(atom_129_15,0).
atom_atom_mapping_number(atom_129_15,0).
is_atom(atom_129_16).
atom_number(molecule129,atom_129_16,16).
atom_coordinate_x(atom_129_16,5.6375).
atom_coordinate_y(atom_129_16,-4.1746).
atom_coordinate_z(atom_129_16,0.0000).
atom_symbol(atom_129_16,c).
mass_difference(atom_129_16,0).
charge(atom_129_16,0).
atom_atom_mapping_number(atom_129_16,0).
is_atom(atom_129_17).
atom_number(molecule129,atom_129_17,17).
atom_coordinate_x(atom_129_17,6.2991).
atom_coordinate_y(atom_129_17,-5.3207).
atom_coordinate_z(atom_129_17,0.0000).
atom_symbol(atom_129_17,c).
mass_difference(atom_129_17,0).
charge(atom_129_17,0).
atom_atom_mapping_number(atom_129_17,0).
is_atom(atom_129_18).
atom_number(molecule129,atom_129_18,18).
atom_coordinate_x(atom_129_18,5.6375).
atom_coordinate_y(atom_129_18,-6.4762).
atom_coordinate_z(atom_129_18,0.0000).
atom_symbol(atom_129_18,c).
mass_difference(atom_129_18,0).
charge(atom_129_18,0).
atom_atom_mapping_number(atom_129_18,0).
is_atom(atom_129_19).
atom_number(molecule129,atom_129_19,19).
atom_coordinate_x(atom_129_19,4.3050).
atom_coordinate_y(atom_129_19,-6.4762).
atom_coordinate_z(atom_129_19,0.0000).
atom_symbol(atom_129_19,c).
mass_difference(atom_129_19,0).
charge(atom_129_19,0).
atom_atom_mapping_number(atom_129_19,0).
is_atom(atom_129_20).
atom_number(molecule129,atom_129_20,20).
atom_coordinate_x(atom_129_20,7.6316).
atom_coordinate_y(atom_129_20,-5.3207).
atom_coordinate_z(atom_129_20,0.0000).
atom_symbol(atom_129_20,o).
mass_difference(atom_129_20,0).
charge(atom_129_20,0).
atom_atom_mapping_number(atom_129_20,0).
is_atom(atom_129_21).
atom_number(molecule129,atom_129_21,21).
atom_coordinate_x(atom_129_21,0.9784).
atom_coordinate_y(atom_129_21,-5.3207).
atom_coordinate_z(atom_129_21,0.0000).
atom_symbol(atom_129_21,c).
mass_difference(atom_129_21,0).
charge(atom_129_21,0).
atom_atom_mapping_number(atom_129_21,0).
dsstox_rid(molecule129,22436).
dsstox_cid(molecule129,2436).
dsstox_generic_sid(molecule129,22436).
% const609a106dec66e5367d064877a4fe82d5e09ef4f2c91b07bdb363c2e8 --> 129_NCTRER_v4b
dsstox_fileid(molecule129,const609a106dec66e5367d064877a4fe82d5e09ef4f2c91b07bdb363c2e8).
structure_formula(molecule129,c17h18o4).
structure_molecularweight(molecule129,286.3224).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule129,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule129,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule129,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const592e8cb292c45aac8bc11e1b7d89b45616d96d914d0d3553e96e82c3 --> diphenolic acid
testsubstance_chemicalname(molecule129,const592e8cb292c45aac8bc11e1b7d89b45616d96d914d0d3553e96e82c3).
% conste4e9723d02d41d061e2dbb1b633a0916fc41fcdd3299f05c3e2f80e5 --> 126-00-1
testsubstance_casrn(molecule129,conste4e9723d02d41d061e2dbb1b633a0916fc41fcdd3299f05c3e2f80e5).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule129,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const6fd6b38097f171e021698bc5d817757ada7397471331112bfa8e9b3a --> 4,4-bis(4-hydroxyphenyl)pentanoic acid
structure_chemicalname_iupac(molecule129,const6fd6b38097f171e021698bc5d817757ada7397471331112bfa8e9b3a).
% constdc067589f1bc9eed77d51d06a7700fdb0ec0457691b1e06b4630c522 --> C(CCC(=O)O)(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)C
structure_smiles(molecule129,constdc067589f1bc9eed77d51d06a7700fdb0ec0457691b1e06b4630c522).
% constdc067589f1bc9eed77d51d06a7700fdb0ec0457691b1e06b4630c522 --> C(CCC(=O)O)(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)C
structure_parent_smiles(molecule129,constdc067589f1bc9eed77d51d06a7700fdb0ec0457691b1e06b4630c522).
% const9a70817adcd0b18c45ec05a5f844d21e54f33f06c83a943b4cd5db1e --> InChI=1/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21)/f/h20H
structure_inchi(molecule129,const9a70817adcd0b18c45ec05a5f844d21e54f33f06c83a943b4cd5db1e).
% constd2a8a2ecc35339e93f5682c630c21769e3d92ff46aa2e3d2e1c2789e --> VKOUCJUTMGHNOR-UYBDAZJACL
structure_inchikey(molecule129,constd2a8a2ecc35339e93f5682c630c21769e3d92ff46aa2e3d2e1c2789e).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule129,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule129,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule129,rat).
% const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162 --> Diphenylmethanes Diphenolalkanes
chemclass_erb(molecule129,const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162).
er_rba(molecule129,0.00074).
log_er_rba(molecule129,-3.13).
mean_er_rba_chemclass(molecule129,0.0087).
f1_ring(molecule129,1).
f2_aromaticring(molecule129,1).
f3_phenolicring(molecule129,1).
f4_heteroatom(molecule129,0).
f5_phenol3nphenyl(molecule129,1).
f6_otherkeyfeatures(molecule129,0).
logp(molecule129,3.39).
number_of_atoms(molecule130,22).
number_of_bonds(molecule130,23).
number_of_atom_lists(molecule130,0).
has_binding_with(atom_130_1,atom_130_2).
first_bound_atom(bond2802,atom_130_1).
second_bound_atom(bond2802,atom_130_2).
single_bond(bond2802).
non_stereo_bond(bond2802).
either_ring_or_chain_topology(bond2802).
unmarked(bond2802).
has_binding_with(atom_130_1,atom_130_6).
first_bound_atom(bond2803,atom_130_1).
second_bound_atom(bond2803,atom_130_6).
double_bond(bond2803).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2803).
either_ring_or_chain_topology(bond2803).
unmarked(bond2803).
has_binding_with(atom_130_1,atom_130_22).
first_bound_atom(bond2804,atom_130_1).
second_bound_atom(bond2804,atom_130_22).
single_bond(bond2804).
non_stereo_bond(bond2804).
either_ring_or_chain_topology(bond2804).
unmarked(bond2804).
has_binding_with(atom_130_2,atom_130_3).
first_bound_atom(bond2805,atom_130_2).
second_bound_atom(bond2805,atom_130_3).
double_bond(bond2805).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2805).
either_ring_or_chain_topology(bond2805).
unmarked(bond2805).
has_binding_with(atom_130_2,atom_130_21).
first_bound_atom(bond2806,atom_130_2).
second_bound_atom(bond2806,atom_130_21).
single_bond(bond2806).
non_stereo_bond(bond2806).
either_ring_or_chain_topology(bond2806).
unmarked(bond2806).
has_binding_with(atom_130_3,atom_130_4).
first_bound_atom(bond2807,atom_130_3).
second_bound_atom(bond2807,atom_130_4).
single_bond(bond2807).
non_stereo_bond(bond2807).
either_ring_or_chain_topology(bond2807).
unmarked(bond2807).
has_binding_with(atom_130_4,atom_130_5).
first_bound_atom(bond2808,atom_130_4).
second_bound_atom(bond2808,atom_130_5).
double_bond(bond2808).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2808).
either_ring_or_chain_topology(bond2808).
unmarked(bond2808).
has_binding_with(atom_130_5,atom_130_6).
first_bound_atom(bond2809,atom_130_5).
second_bound_atom(bond2809,atom_130_6).
single_bond(bond2809).
non_stereo_bond(bond2809).
either_ring_or_chain_topology(bond2809).
unmarked(bond2809).
has_binding_with(atom_130_5,atom_130_7).
first_bound_atom(bond2810,atom_130_5).
second_bound_atom(bond2810,atom_130_7).
single_bond(bond2810).
non_stereo_bond(bond2810).
either_ring_or_chain_topology(bond2810).
unmarked(bond2810).
has_binding_with(atom_130_7,atom_130_8).
first_bound_atom(bond2811,atom_130_7).
second_bound_atom(bond2811,atom_130_8).
single_bond(bond2811).
non_stereo_bond(bond2811).
either_ring_or_chain_topology(bond2811).
unmarked(bond2811).
has_binding_with(atom_130_8,atom_130_9).
first_bound_atom(bond2812,atom_130_8).
second_bound_atom(bond2812,atom_130_9).
single_bond(bond2812).
non_stereo_bond(bond2812).
either_ring_or_chain_topology(bond2812).
unmarked(bond2812).
has_binding_with(atom_130_8,atom_130_20).
first_bound_atom(bond2813,atom_130_8).
second_bound_atom(bond2813,atom_130_20).
single_bond(bond2813).
single_bond_down_stereochemistry(bond2813).
either_ring_or_chain_topology(bond2813).
unmarked(bond2813).
has_binding_with(atom_130_9,atom_130_10).
first_bound_atom(bond2814,atom_130_9).
second_bound_atom(bond2814,atom_130_10).
single_bond(bond2814).
non_stereo_bond(bond2814).
either_ring_or_chain_topology(bond2814).
unmarked(bond2814).
has_binding_with(atom_130_9,atom_130_19).
first_bound_atom(bond2815,atom_130_9).
second_bound_atom(bond2815,atom_130_19).
single_bond(bond2815).
single_bond_up_stereochemistry(bond2815).
either_ring_or_chain_topology(bond2815).
unmarked(bond2815).
has_binding_with(atom_130_10,atom_130_11).
first_bound_atom(bond2816,atom_130_10).
second_bound_atom(bond2816,atom_130_11).
single_bond(bond2816).
non_stereo_bond(bond2816).
either_ring_or_chain_topology(bond2816).
unmarked(bond2816).
has_binding_with(atom_130_11,atom_130_12).
first_bound_atom(bond2817,atom_130_11).
second_bound_atom(bond2817,atom_130_12).
single_bond(bond2817).
non_stereo_bond(bond2817).
either_ring_or_chain_topology(bond2817).
unmarked(bond2817).
has_binding_with(atom_130_11,atom_130_17).
first_bound_atom(bond2818,atom_130_11).
second_bound_atom(bond2818,atom_130_17).
double_bond(bond2818).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2818).
either_ring_or_chain_topology(bond2818).
unmarked(bond2818).
has_binding_with(atom_130_12,atom_130_13).
first_bound_atom(bond2819,atom_130_12).
second_bound_atom(bond2819,atom_130_13).
double_bond(bond2819).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2819).
either_ring_or_chain_topology(bond2819).
unmarked(bond2819).
has_binding_with(atom_130_13,atom_130_14).
first_bound_atom(bond2820,atom_130_13).
second_bound_atom(bond2820,atom_130_14).
single_bond(bond2820).
non_stereo_bond(bond2820).
either_ring_or_chain_topology(bond2820).
unmarked(bond2820).
has_binding_with(atom_130_13,atom_130_15).
first_bound_atom(bond2821,atom_130_13).
second_bound_atom(bond2821,atom_130_15).
single_bond(bond2821).
non_stereo_bond(bond2821).
either_ring_or_chain_topology(bond2821).
unmarked(bond2821).
has_binding_with(atom_130_15,atom_130_16).
first_bound_atom(bond2822,atom_130_15).
second_bound_atom(bond2822,atom_130_16).
double_bond(bond2822).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2822).
either_ring_or_chain_topology(bond2822).
unmarked(bond2822).
has_binding_with(atom_130_15,atom_130_18).
first_bound_atom(bond2823,atom_130_15).
second_bound_atom(bond2823,atom_130_18).
single_bond(bond2823).
non_stereo_bond(bond2823).
either_ring_or_chain_topology(bond2823).
unmarked(bond2823).
has_binding_with(atom_130_16,atom_130_17).
first_bound_atom(bond2824,atom_130_16).
second_bound_atom(bond2824,atom_130_17).
single_bond(bond2824).
non_stereo_bond(bond2824).
either_ring_or_chain_topology(bond2824).
unmarked(bond2824).
is_atom(atom_130_1).
atom_number(molecule130,atom_130_1,1).
atom_coordinate_x(atom_130_1,1.9994).
atom_coordinate_y(atom_130_1,-8.0620).
atom_coordinate_z(atom_130_1,0.0000).
atom_symbol(atom_130_1,c).
mass_difference(atom_130_1,0).
charge(atom_130_1,0).
atom_atom_mapping_number(atom_130_1,0).
is_atom(atom_130_2).
atom_number(molecule130,atom_130_2,2).
atom_coordinate_x(atom_130_2,1.3268).
atom_coordinate_y(atom_130_2,-6.9103).
atom_coordinate_z(atom_130_2,0.0000).
atom_symbol(atom_130_2,c).
mass_difference(atom_130_2,0).
charge(atom_130_2,0).
atom_atom_mapping_number(atom_130_2,0).
is_atom(atom_130_3).
atom_number(molecule130,atom_130_3,3).
atom_coordinate_x(atom_130_3,1.9994).
atom_coordinate_y(atom_130_3,-5.7586).
atom_coordinate_z(atom_130_3,0.0000).
atom_symbol(atom_130_3,c).
mass_difference(atom_130_3,0).
charge(atom_130_3,0).
atom_atom_mapping_number(atom_130_3,0).
is_atom(atom_130_4).
atom_number(molecule130,atom_130_4,4).
atom_coordinate_x(atom_130_4,3.3261).
atom_coordinate_y(atom_130_4,-5.7586).
atom_coordinate_z(atom_130_4,0.0000).
atom_symbol(atom_130_4,c).
mass_difference(atom_130_4,0).
charge(atom_130_4,0).
atom_atom_mapping_number(atom_130_4,0).
is_atom(atom_130_5).
atom_number(molecule130,atom_130_5,5).
atom_coordinate_x(atom_130_5,3.9895).
atom_coordinate_y(atom_130_5,-6.9103).
atom_coordinate_z(atom_130_5,0.0000).
atom_symbol(atom_130_5,c).
mass_difference(atom_130_5,0).
charge(atom_130_5,0).
atom_atom_mapping_number(atom_130_5,0).
is_atom(atom_130_6).
atom_number(molecule130,atom_130_6,6).
atom_coordinate_x(atom_130_6,3.3261).
atom_coordinate_y(atom_130_6,-8.0620).
atom_coordinate_z(atom_130_6,0.0000).
atom_symbol(atom_130_6,c).
mass_difference(atom_130_6,0).
charge(atom_130_6,0).
atom_atom_mapping_number(atom_130_6,0).
is_atom(atom_130_7).
atom_number(molecule130,atom_130_7,7).
atom_coordinate_x(atom_130_7,5.3163).
atom_coordinate_y(atom_130_7,-6.9103).
atom_coordinate_z(atom_130_7,0.0000).
atom_symbol(atom_130_7,c).
mass_difference(atom_130_7,0).
charge(atom_130_7,0).
atom_atom_mapping_number(atom_130_7,0).
is_atom(atom_130_8).
atom_number(molecule130,atom_130_8,8).
atom_coordinate_x(atom_130_8,5.9889).
atom_coordinate_y(atom_130_8,-5.7586).
atom_coordinate_z(atom_130_8,0.0000).
atom_symbol(atom_130_8,c).
mass_difference(atom_130_8,0).
charge(atom_130_8,0).
atom_atom_mapping_number(atom_130_8,0).
is_atom(atom_130_9).
atom_number(molecule130,atom_130_9,9).
atom_coordinate_x(atom_130_9,5.3163).
atom_coordinate_y(atom_130_9,-4.6068).
atom_coordinate_z(atom_130_9,0.0000).
atom_symbol(atom_130_9,c).
mass_difference(atom_130_9,0).
charge(atom_130_9,0).
atom_atom_mapping_number(atom_130_9,0).
is_atom(atom_130_10).
atom_number(molecule130,atom_130_10,10).
atom_coordinate_x(atom_130_10,3.9895).
atom_coordinate_y(atom_130_10,-4.6068).
atom_coordinate_z(atom_130_10,0.0000).
atom_symbol(atom_130_10,c).
mass_difference(atom_130_10,0).
charge(atom_130_10,0).
atom_atom_mapping_number(atom_130_10,0).
is_atom(atom_130_11).
atom_number(molecule130,atom_130_11,11).
atom_coordinate_x(atom_130_11,3.3261).
atom_coordinate_y(atom_130_11,-3.4551).
atom_coordinate_z(atom_130_11,0.0000).
atom_symbol(atom_130_11,c).
mass_difference(atom_130_11,0).
charge(atom_130_11,0).
atom_atom_mapping_number(atom_130_11,0).
is_atom(atom_130_12).
atom_number(molecule130,atom_130_12,12).
atom_coordinate_x(atom_130_12,1.9994).
atom_coordinate_y(atom_130_12,-3.4551).
atom_coordinate_z(atom_130_12,0.0000).
atom_symbol(atom_130_12,c).
mass_difference(atom_130_12,0).
charge(atom_130_12,0).
atom_atom_mapping_number(atom_130_12,0).
is_atom(atom_130_13).
atom_number(molecule130,atom_130_13,13).
atom_coordinate_x(atom_130_13,1.3268).
atom_coordinate_y(atom_130_13,-2.3034).
atom_coordinate_z(atom_130_13,0.0000).
atom_symbol(atom_130_13,c).
mass_difference(atom_130_13,0).
charge(atom_130_13,0).
atom_atom_mapping_number(atom_130_13,0).
is_atom(atom_130_14).
atom_number(molecule130,atom_130_14,14).
atom_coordinate_x(atom_130_14,0.0000).
atom_coordinate_y(atom_130_14,-2.3034).
atom_coordinate_z(atom_130_14,0.0000).
atom_symbol(atom_130_14,o).
mass_difference(atom_130_14,0).
charge(atom_130_14,0).
atom_atom_mapping_number(atom_130_14,0).
is_atom(atom_130_15).
atom_number(molecule130,atom_130_15,15).
atom_coordinate_x(atom_130_15,1.9994).
atom_coordinate_y(atom_130_15,-1.1517).
atom_coordinate_z(atom_130_15,0.0000).
atom_symbol(atom_130_15,c).
mass_difference(atom_130_15,0).
charge(atom_130_15,0).
atom_atom_mapping_number(atom_130_15,0).
is_atom(atom_130_16).
atom_number(molecule130,atom_130_16,16).
atom_coordinate_x(atom_130_16,3.3261).
atom_coordinate_y(atom_130_16,-1.1517).
atom_coordinate_z(atom_130_16,0.0000).
atom_symbol(atom_130_16,c).
mass_difference(atom_130_16,0).
charge(atom_130_16,0).
atom_atom_mapping_number(atom_130_16,0).
is_atom(atom_130_17).
atom_number(molecule130,atom_130_17,17).
atom_coordinate_x(atom_130_17,3.9895).
atom_coordinate_y(atom_130_17,-2.3034).
atom_coordinate_z(atom_130_17,0.0000).
atom_symbol(atom_130_17,c).
mass_difference(atom_130_17,0).
charge(atom_130_17,0).
atom_atom_mapping_number(atom_130_17,0).
is_atom(atom_130_18).
atom_number(molecule130,atom_130_18,18).
atom_coordinate_x(atom_130_18,1.3268).
atom_coordinate_y(atom_130_18,0.0000).
atom_coordinate_z(atom_130_18,0.0000).
atom_symbol(atom_130_18,o).
mass_difference(atom_130_18,0).
charge(atom_130_18,0).
atom_atom_mapping_number(atom_130_18,0).
is_atom(atom_130_19).
atom_number(molecule130,atom_130_19,19).
atom_coordinate_x(atom_130_19,5.9889).
atom_coordinate_y(atom_130_19,-3.4551).
atom_coordinate_z(atom_130_19,0.0000).
atom_symbol(atom_130_19,c).
mass_difference(atom_130_19,0).
charge(atom_130_19,0).
atom_atom_mapping_number(atom_130_19,0).
is_atom(atom_130_20).
atom_number(molecule130,atom_130_20,20).
atom_coordinate_x(atom_130_20,7.3157).
atom_coordinate_y(atom_130_20,-5.7586).
atom_coordinate_z(atom_130_20,0.0000).
atom_symbol(atom_130_20,c).
mass_difference(atom_130_20,0).
charge(atom_130_20,0).
atom_atom_mapping_number(atom_130_20,0).
is_atom(atom_130_21).
atom_number(molecule130,atom_130_21,21).
atom_coordinate_x(atom_130_21,0.0000).
atom_coordinate_y(atom_130_21,-6.9103).
atom_coordinate_z(atom_130_21,0.0000).
atom_symbol(atom_130_21,o).
mass_difference(atom_130_21,0).
charge(atom_130_21,0).
atom_atom_mapping_number(atom_130_21,0).
is_atom(atom_130_22).
atom_number(molecule130,atom_130_22,22).
atom_coordinate_x(atom_130_22,1.3268).
atom_coordinate_y(atom_130_22,-9.2137).
atom_coordinate_z(atom_130_22,0.0000).
atom_symbol(atom_130_22,o).
mass_difference(atom_130_22,0).
charge(atom_130_22,0).
atom_atom_mapping_number(atom_130_22,0).
dsstox_rid(molecule130,22437).
dsstox_cid(molecule130,2437).
dsstox_generic_sid(molecule130,22437).
% const243c65ece41ea015ee94e50f5b8e37057526da57de771c75399fd9e1 --> 130_NCTRER_v4b
dsstox_fileid(molecule130,const243c65ece41ea015ee94e50f5b8e37057526da57de771c75399fd9e1).
structure_formula(molecule130,c18h22o4).
structure_molecularweight(molecule130,302.3649).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule130,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule130,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule130,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const27509a60f9e2ad46808763a92e835b37958c46c21493122d7a34a77b --> nordihydroguaiaretic acid
testsubstance_chemicalname(molecule130,const27509a60f9e2ad46808763a92e835b37958c46c21493122d7a34a77b).
% consta943a389fb473fc4e190365e628384e6b185fad43a5267cb9a3ab9b8 --> 500-38-9
testsubstance_casrn(molecule130,consta943a389fb473fc4e190365e628384e6b185fad43a5267cb9a3ab9b8).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule130,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule130,stereochem).
% const161a777753bea1f63b4b0ab00fb4e8a627ebae2149c531ad58192a43 --> 4,4'-[(2R,3R)-2,3-dimethylbutane-1,4-diyl]dibenzene-1,2-diol
structure_chemicalname_iupac(molecule130,const161a777753bea1f63b4b0ab00fb4e8a627ebae2149c531ad58192a43).
% constae91d22d355b771536b83f371e3d0a0c43cd0bb988b6145eeabe1712 --> C1(C(=CC=C(C=1)C[C@H]([C@@H](CC2C=C(O)C(=CC=2)O)C)C)O)O
structure_smiles(molecule130,constae91d22d355b771536b83f371e3d0a0c43cd0bb988b6145eeabe1712).
% constae91d22d355b771536b83f371e3d0a0c43cd0bb988b6145eeabe1712 --> C1(C(=CC=C(C=1)C[C@H]([C@@H](CC2C=C(O)C(=CC=2)O)C)C)O)O
structure_parent_smiles(molecule130,constae91d22d355b771536b83f371e3d0a0c43cd0bb988b6145eeabe1712).
% const9dbf2d9e92a59e6b2125e00de4b833e1231c3c833124979e75404cd8 --> InChI=1/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12-/m1/s1
structure_inchi(molecule130,const9dbf2d9e92a59e6b2125e00de4b833e1231c3c833124979e75404cd8).
% const55d0a161c809289f5bd0709d73a704c5865ef0cc84b05924089016a8 --> HCZKYJDFEPMADG-VXGBXAGGBF
structure_inchikey(molecule130,const55d0a161c809289f5bd0709d73a704c5865ef0cc84b05924089016a8).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule130,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule130,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule130,rat).
chemclass_erb(molecule130,misc).
er_rba(molecule130,0.0309).
log_er_rba(molecule130,-1.51).
f1_ring(molecule130,1).
f2_aromaticring(molecule130,1).
f3_phenolicring(molecule130,1).
f4_heteroatom(molecule130,0).
f5_phenol3nphenyl(molecule130,1).
f6_otherkeyfeatures(molecule130,0).
logp(molecule130,4.64).
number_of_atoms(molecule131,13).
number_of_bonds(molecule131,14).
number_of_atom_lists(molecule131,0).
has_binding_with(atom_131_1,atom_131_2).
first_bound_atom(bond2825,atom_131_1).
second_bound_atom(bond2825,atom_131_2).
single_bond(bond2825).
non_stereo_bond(bond2825).
either_ring_or_chain_topology(bond2825).
unmarked(bond2825).
has_binding_with(atom_131_2,atom_131_3).
first_bound_atom(bond2826,atom_131_2).
second_bound_atom(bond2826,atom_131_3).
double_bond(bond2826).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2826).
either_ring_or_chain_topology(bond2826).
unmarked(bond2826).
has_binding_with(atom_131_2,atom_131_7).
first_bound_atom(bond2827,atom_131_2).
second_bound_atom(bond2827,atom_131_7).
single_bond(bond2827).
non_stereo_bond(bond2827).
either_ring_or_chain_topology(bond2827).
unmarked(bond2827).
has_binding_with(atom_131_3,atom_131_4).
first_bound_atom(bond2828,atom_131_3).
second_bound_atom(bond2828,atom_131_4).
single_bond(bond2828).
non_stereo_bond(bond2828).
either_ring_or_chain_topology(bond2828).
unmarked(bond2828).
has_binding_with(atom_131_3,atom_131_8).
first_bound_atom(bond2829,atom_131_3).
second_bound_atom(bond2829,atom_131_8).
single_bond(bond2829).
non_stereo_bond(bond2829).
either_ring_or_chain_topology(bond2829).
unmarked(bond2829).
has_binding_with(atom_131_4,atom_131_5).
first_bound_atom(bond2830,atom_131_4).
second_bound_atom(bond2830,atom_131_5).
double_bond(bond2830).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2830).
either_ring_or_chain_topology(bond2830).
unmarked(bond2830).
has_binding_with(atom_131_5,atom_131_6).
first_bound_atom(bond2831,atom_131_5).
second_bound_atom(bond2831,atom_131_6).
single_bond(bond2831).
non_stereo_bond(bond2831).
either_ring_or_chain_topology(bond2831).
unmarked(bond2831).
has_binding_with(atom_131_6,atom_131_7).
first_bound_atom(bond2832,atom_131_6).
second_bound_atom(bond2832,atom_131_7).
double_bond(bond2832).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2832).
either_ring_or_chain_topology(bond2832).
unmarked(bond2832).
has_binding_with(atom_131_8,atom_131_9).
first_bound_atom(bond2833,atom_131_8).
second_bound_atom(bond2833,atom_131_9).
double_bond(bond2833).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2833).
either_ring_or_chain_topology(bond2833).
unmarked(bond2833).
has_binding_with(atom_131_8,atom_131_13).
first_bound_atom(bond2834,atom_131_8).
second_bound_atom(bond2834,atom_131_13).
single_bond(bond2834).
non_stereo_bond(bond2834).
either_ring_or_chain_topology(bond2834).
unmarked(bond2834).
has_binding_with(atom_131_9,atom_131_10).
first_bound_atom(bond2835,atom_131_9).
second_bound_atom(bond2835,atom_131_10).
single_bond(bond2835).
non_stereo_bond(bond2835).
either_ring_or_chain_topology(bond2835).
unmarked(bond2835).
has_binding_with(atom_131_10,atom_131_11).
first_bound_atom(bond2836,atom_131_10).
second_bound_atom(bond2836,atom_131_11).
double_bond(bond2836).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2836).
either_ring_or_chain_topology(bond2836).
unmarked(bond2836).
has_binding_with(atom_131_11,atom_131_12).
first_bound_atom(bond2837,atom_131_11).
second_bound_atom(bond2837,atom_131_12).
single_bond(bond2837).
non_stereo_bond(bond2837).
either_ring_or_chain_topology(bond2837).
unmarked(bond2837).
has_binding_with(atom_131_12,atom_131_13).
first_bound_atom(bond2838,atom_131_12).
second_bound_atom(bond2838,atom_131_13).
double_bond(bond2838).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2838).
either_ring_or_chain_topology(bond2838).
unmarked(bond2838).
is_atom(atom_131_1).
atom_number(molecule131,atom_131_1,1).
atom_coordinate_x(atom_131_1,2.6607).
atom_coordinate_y(atom_131_1,0.0000).
atom_coordinate_z(atom_131_1,0.0000).
atom_symbol(atom_131_1,o).
mass_difference(atom_131_1,0).
charge(atom_131_1,0).
atom_atom_mapping_number(atom_131_1,0).
is_atom(atom_131_2).
atom_number(molecule131,atom_131_2,2).
atom_coordinate_x(atom_131_2,1.9955).
atom_coordinate_y(atom_131_2,-1.1574).
atom_coordinate_z(atom_131_2,0.0000).
atom_symbol(atom_131_2,c).
mass_difference(atom_131_2,0).
charge(atom_131_2,0).
atom_atom_mapping_number(atom_131_2,0).
is_atom(atom_131_3).
atom_number(molecule131,atom_131_3,3).
atom_coordinate_x(atom_131_3,2.6607).
atom_coordinate_y(atom_131_3,-2.3082).
atom_coordinate_z(atom_131_3,0.0000).
atom_symbol(atom_131_3,c).
mass_difference(atom_131_3,0).
charge(atom_131_3,0).
atom_atom_mapping_number(atom_131_3,0).
is_atom(atom_131_4).
atom_number(molecule131,atom_131_4,4).
atom_coordinate_x(atom_131_4,1.9955).
atom_coordinate_y(atom_131_4,-3.4589).
atom_coordinate_z(atom_131_4,0.0000).
atom_symbol(atom_131_4,c).
mass_difference(atom_131_4,0).
charge(atom_131_4,0).
atom_atom_mapping_number(atom_131_4,0).
is_atom(atom_131_5).
atom_number(molecule131,atom_131_5,5).
atom_coordinate_x(atom_131_5,0.6652).
atom_coordinate_y(atom_131_5,-3.4589).
atom_coordinate_z(atom_131_5,0.0000).
atom_symbol(atom_131_5,c).
mass_difference(atom_131_5,0).
charge(atom_131_5,0).
atom_atom_mapping_number(atom_131_5,0).
is_atom(atom_131_6).
atom_number(molecule131,atom_131_6,6).
atom_coordinate_x(atom_131_6,0.0000).
atom_coordinate_y(atom_131_6,-2.3082).
atom_coordinate_z(atom_131_6,0.0000).
atom_symbol(atom_131_6,c).
mass_difference(atom_131_6,0).
charge(atom_131_6,0).
atom_atom_mapping_number(atom_131_6,0).
is_atom(atom_131_7).
atom_number(molecule131,atom_131_7,7).
atom_coordinate_x(atom_131_7,0.6652).
atom_coordinate_y(atom_131_7,-1.1574).
atom_coordinate_z(atom_131_7,0.0000).
atom_symbol(atom_131_7,c).
mass_difference(atom_131_7,0).
charge(atom_131_7,0).
atom_atom_mapping_number(atom_131_7,0).
is_atom(atom_131_8).
atom_number(molecule131,atom_131_8,8).
atom_coordinate_x(atom_131_8,3.9910).
atom_coordinate_y(atom_131_8,-2.3082).
atom_coordinate_z(atom_131_8,0.0000).
atom_symbol(atom_131_8,c).
mass_difference(atom_131_8,0).
charge(atom_131_8,0).
atom_atom_mapping_number(atom_131_8,0).
is_atom(atom_131_9).
atom_number(molecule131,atom_131_9,9).
atom_coordinate_x(atom_131_9,4.6562).
atom_coordinate_y(atom_131_9,-1.1574).
atom_coordinate_z(atom_131_9,0.0000).
atom_symbol(atom_131_9,c).
mass_difference(atom_131_9,0).
charge(atom_131_9,0).
atom_atom_mapping_number(atom_131_9,0).
is_atom(atom_131_10).
atom_number(molecule131,atom_131_10,10).
atom_coordinate_x(atom_131_10,5.9866).
atom_coordinate_y(atom_131_10,-1.1574).
atom_coordinate_z(atom_131_10,0.0000).
atom_symbol(atom_131_10,c).
mass_difference(atom_131_10,0).
charge(atom_131_10,0).
atom_atom_mapping_number(atom_131_10,0).
is_atom(atom_131_11).
atom_number(molecule131,atom_131_11,11).
atom_coordinate_x(atom_131_11,6.6517).
atom_coordinate_y(atom_131_11,-2.3082).
atom_coordinate_z(atom_131_11,0.0000).
atom_symbol(atom_131_11,c).
mass_difference(atom_131_11,0).
charge(atom_131_11,0).
atom_atom_mapping_number(atom_131_11,0).
is_atom(atom_131_12).
atom_number(molecule131,atom_131_12,12).
atom_coordinate_x(atom_131_12,5.9866).
atom_coordinate_y(atom_131_12,-3.4589).
atom_coordinate_z(atom_131_12,0.0000).
atom_symbol(atom_131_12,c).
mass_difference(atom_131_12,0).
charge(atom_131_12,0).
atom_atom_mapping_number(atom_131_12,0).
is_atom(atom_131_13).
atom_number(molecule131,atom_131_13,13).
atom_coordinate_x(atom_131_13,4.6562).
atom_coordinate_y(atom_131_13,-3.4589).
atom_coordinate_z(atom_131_13,0.0000).
atom_symbol(atom_131_13,c).
mass_difference(atom_131_13,0).
charge(atom_131_13,0).
atom_atom_mapping_number(atom_131_13,0).
dsstox_rid(molecule131,22438).
dsstox_cid(molecule131,1151).
dsstox_generic_sid(molecule131,21151).
% consta0d785f8f7b43111c57123399b1bf60b890c410ee992e42ab8ba16b2 --> 131_NCTRER_v4b
dsstox_fileid(molecule131,consta0d785f8f7b43111c57123399b1bf60b890c410ee992e42ab8ba16b2).
structure_formula(molecule131,c12h10o).
structure_molecularweight(molecule131,170.2072).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule131,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule131,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule131,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const6618bf035951f963a7a6043b84f4e94775887a7534f69011e4391ad1 --> 2-hydroxy biphenyl
testsubstance_chemicalname(molecule131,const6618bf035951f963a7a6043b84f4e94775887a7534f69011e4391ad1).
% constd8e76a8d25707db4febe2dfa3cbcae5249c8abb70cf5d47925602142 --> 90-43-7
testsubstance_casrn(molecule131,constd8e76a8d25707db4febe2dfa3cbcae5249c8abb70cf5d47925602142).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule131,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constcaa93fab2f98e97f90652cd85867b59441bbccbc0d5bb4242239ec23 --> biphenyl-2-ol
structure_chemicalname_iupac(molecule131,constcaa93fab2f98e97f90652cd85867b59441bbccbc0d5bb4242239ec23).
% constc60af9876da294767644063f082ab1abce39e679db81798743110325 --> OC1=C(C=CC=C1)C2=CC=CC=C2
structure_smiles(molecule131,constc60af9876da294767644063f082ab1abce39e679db81798743110325).
% constc60af9876da294767644063f082ab1abce39e679db81798743110325 --> OC1=C(C=CC=C1)C2=CC=CC=C2
structure_parent_smiles(molecule131,constc60af9876da294767644063f082ab1abce39e679db81798743110325).
% const2997be20e68097c32cfc48d8c32be4388dd221372f2822c3f39dec48 --> InChI=1/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H
structure_inchi(molecule131,const2997be20e68097c32cfc48d8c32be4388dd221372f2822c3f39dec48).
% constfa6dcce8d7c899e21b1004d44d86221eec927a3071ed28b350dd408e --> LLEMOWNGBBNAJR-UHFFFAOYAF
structure_inchikey(molecule131,constfa6dcce8d7c899e21b1004d44d86221eec927a3071ed28b350dd408e).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule131,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule131,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule131,rat).
% constb4ef2395fca9a5d95bca3066bffe488b6f51a0114514a22ad723b1a8 --> Biphenyls nonchlorinated
chemclass_erb(molecule131,constb4ef2395fca9a5d95bca3066bffe488b6f51a0114514a22ad723b1a8).
er_rba(molecule131,0).
log_er_rba(molecule131,-10000).
mean_er_rba_chemclass(molecule131,0.0028).
f1_ring(molecule131,1).
f2_aromaticring(molecule131,1).
f3_phenolicring(molecule131,1).
f4_heteroatom(molecule131,0).
f5_phenol3nphenyl(molecule131,0).
f6_otherkeyfeatures(molecule131,0).
logp(molecule131,3.28).
number_of_atoms(molecule132,24).
number_of_bonds(molecule132,26).
number_of_atom_lists(molecule132,0).
has_binding_with(atom_132_1,atom_132_2).
first_bound_atom(bond2839,atom_132_1).
second_bound_atom(bond2839,atom_132_2).
double_bond(bond2839).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2839).
either_ring_or_chain_topology(bond2839).
unmarked(bond2839).
has_binding_with(atom_132_1,atom_132_9).
first_bound_atom(bond2840,atom_132_1).
second_bound_atom(bond2840,atom_132_9).
single_bond(bond2840).
non_stereo_bond(bond2840).
either_ring_or_chain_topology(bond2840).
unmarked(bond2840).
has_binding_with(atom_132_1,atom_132_10).
first_bound_atom(bond2841,atom_132_1).
second_bound_atom(bond2841,atom_132_10).
single_bond(bond2841).
non_stereo_bond(bond2841).
either_ring_or_chain_topology(bond2841).
unmarked(bond2841).
has_binding_with(atom_132_2,atom_132_3).
first_bound_atom(bond2842,atom_132_2).
second_bound_atom(bond2842,atom_132_3).
single_bond(bond2842).
non_stereo_bond(bond2842).
either_ring_or_chain_topology(bond2842).
unmarked(bond2842).
has_binding_with(atom_132_2,atom_132_6).
first_bound_atom(bond2843,atom_132_2).
second_bound_atom(bond2843,atom_132_6).
single_bond(bond2843).
non_stereo_bond(bond2843).
either_ring_or_chain_topology(bond2843).
unmarked(bond2843).
has_binding_with(atom_132_3,atom_132_4).
first_bound_atom(bond2844,atom_132_3).
second_bound_atom(bond2844,atom_132_4).
double_bond(bond2844).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2844).
either_ring_or_chain_topology(bond2844).
unmarked(bond2844).
has_binding_with(atom_132_3,atom_132_5).
first_bound_atom(bond2845,atom_132_3).
second_bound_atom(bond2845,atom_132_5).
single_bond(bond2845).
non_stereo_bond(bond2845).
either_ring_or_chain_topology(bond2845).
unmarked(bond2845).
has_binding_with(atom_132_6,atom_132_7).
first_bound_atom(bond2846,atom_132_6).
second_bound_atom(bond2846,atom_132_7).
double_bond(bond2846).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2846).
either_ring_or_chain_topology(bond2846).
unmarked(bond2846).
has_binding_with(atom_132_7,atom_132_8).
first_bound_atom(bond2847,atom_132_7).
second_bound_atom(bond2847,atom_132_8).
single_bond(bond2847).
non_stereo_bond(bond2847).
either_ring_or_chain_topology(bond2847).
unmarked(bond2847).
has_binding_with(atom_132_8,atom_132_9).
first_bound_atom(bond2848,atom_132_8).
second_bound_atom(bond2848,atom_132_9).
double_bond(bond2848).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2848).
either_ring_or_chain_topology(bond2848).
unmarked(bond2848).
has_binding_with(atom_132_10,atom_132_11).
first_bound_atom(bond2849,atom_132_10).
second_bound_atom(bond2849,atom_132_11).
single_bond(bond2849).
non_stereo_bond(bond2849).
either_ring_or_chain_topology(bond2849).
unmarked(bond2849).
has_binding_with(atom_132_10,atom_132_18).
first_bound_atom(bond2850,atom_132_10).
second_bound_atom(bond2850,atom_132_18).
single_bond(bond2850).
non_stereo_bond(bond2850).
either_ring_or_chain_topology(bond2850).
unmarked(bond2850).
has_binding_with(atom_132_11,atom_132_12).
first_bound_atom(bond2851,atom_132_11).
second_bound_atom(bond2851,atom_132_12).
double_bond(bond2851).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2851).
either_ring_or_chain_topology(bond2851).
unmarked(bond2851).
has_binding_with(atom_132_11,atom_132_16).
first_bound_atom(bond2852,atom_132_11).
second_bound_atom(bond2852,atom_132_16).
single_bond(bond2852).
non_stereo_bond(bond2852).
either_ring_or_chain_topology(bond2852).
unmarked(bond2852).
has_binding_with(atom_132_12,atom_132_13).
first_bound_atom(bond2853,atom_132_12).
second_bound_atom(bond2853,atom_132_13).
single_bond(bond2853).
non_stereo_bond(bond2853).
either_ring_or_chain_topology(bond2853).
unmarked(bond2853).
has_binding_with(atom_132_13,atom_132_14).
first_bound_atom(bond2854,atom_132_13).
second_bound_atom(bond2854,atom_132_14).
double_bond(bond2854).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2854).
either_ring_or_chain_topology(bond2854).
unmarked(bond2854).
has_binding_with(atom_132_14,atom_132_15).
first_bound_atom(bond2855,atom_132_14).
second_bound_atom(bond2855,atom_132_15).
single_bond(bond2855).
non_stereo_bond(bond2855).
either_ring_or_chain_topology(bond2855).
unmarked(bond2855).
has_binding_with(atom_132_14,atom_132_17).
first_bound_atom(bond2856,atom_132_14).
second_bound_atom(bond2856,atom_132_17).
single_bond(bond2856).
non_stereo_bond(bond2856).
either_ring_or_chain_topology(bond2856).
unmarked(bond2856).
has_binding_with(atom_132_15,atom_132_16).
first_bound_atom(bond2857,atom_132_15).
second_bound_atom(bond2857,atom_132_16).
double_bond(bond2857).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2857).
either_ring_or_chain_topology(bond2857).
unmarked(bond2857).
has_binding_with(atom_132_18,atom_132_19).
first_bound_atom(bond2858,atom_132_18).
second_bound_atom(bond2858,atom_132_19).
double_bond(bond2858).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2858).
either_ring_or_chain_topology(bond2858).
unmarked(bond2858).
has_binding_with(atom_132_18,atom_132_23).
first_bound_atom(bond2859,atom_132_18).
second_bound_atom(bond2859,atom_132_23).
single_bond(bond2859).
non_stereo_bond(bond2859).
either_ring_or_chain_topology(bond2859).
unmarked(bond2859).
has_binding_with(atom_132_19,atom_132_20).
first_bound_atom(bond2860,atom_132_19).
second_bound_atom(bond2860,atom_132_20).
single_bond(bond2860).
non_stereo_bond(bond2860).
either_ring_or_chain_topology(bond2860).
unmarked(bond2860).
has_binding_with(atom_132_20,atom_132_21).
first_bound_atom(bond2861,atom_132_20).
second_bound_atom(bond2861,atom_132_21).
double_bond(bond2861).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2861).
either_ring_or_chain_topology(bond2861).
unmarked(bond2861).
has_binding_with(atom_132_21,atom_132_22).
first_bound_atom(bond2862,atom_132_21).
second_bound_atom(bond2862,atom_132_22).
single_bond(bond2862).
non_stereo_bond(bond2862).
either_ring_or_chain_topology(bond2862).
unmarked(bond2862).
has_binding_with(atom_132_21,atom_132_24).
first_bound_atom(bond2863,atom_132_21).
second_bound_atom(bond2863,atom_132_24).
single_bond(bond2863).
non_stereo_bond(bond2863).
either_ring_or_chain_topology(bond2863).
unmarked(bond2863).
has_binding_with(atom_132_22,atom_132_23).
first_bound_atom(bond2864,atom_132_22).
second_bound_atom(bond2864,atom_132_23).
double_bond(bond2864).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2864).
either_ring_or_chain_topology(bond2864).
unmarked(bond2864).
is_atom(atom_132_1).
atom_number(molecule132,atom_132_1,1).
atom_coordinate_x(atom_132_1,6.6803).
atom_coordinate_y(atom_132_1,-3.2339).
atom_coordinate_z(atom_132_1,0.0000).
atom_symbol(atom_132_1,c).
mass_difference(atom_132_1,0).
charge(atom_132_1,0).
atom_atom_mapping_number(atom_132_1,0).
is_atom(atom_132_2).
atom_number(molecule132,atom_132_2,2).
atom_coordinate_x(atom_132_2,6.4494).
atom_coordinate_y(atom_132_2,-1.9496).
atom_coordinate_z(atom_132_2,0.0000).
atom_symbol(atom_132_2,c).
mass_difference(atom_132_2,0).
charge(atom_132_2,0).
atom_atom_mapping_number(atom_132_2,0).
is_atom(atom_132_3).
atom_number(molecule132,atom_132_3,3).
atom_coordinate_x(atom_132_3,5.3221).
atom_coordinate_y(atom_132_3,-1.3028).
atom_coordinate_z(atom_132_3,0.0000).
atom_symbol(atom_132_3,c).
mass_difference(atom_132_3,0).
charge(atom_132_3,0).
atom_atom_mapping_number(atom_132_3,0).
is_atom(atom_132_4).
atom_number(molecule132,atom_132_4,4).
atom_coordinate_x(atom_132_4,5.3221).
atom_coordinate_y(atom_132_4,0.0000).
atom_coordinate_z(atom_132_4,0.0000).
atom_symbol(atom_132_4,o).
mass_difference(atom_132_4,0).
charge(atom_132_4,0).
atom_atom_mapping_number(atom_132_4,0).
is_atom(atom_132_5).
atom_number(molecule132,atom_132_5,5).
atom_coordinate_x(atom_132_5,4.2041).
atom_coordinate_y(atom_132_5,-1.9496).
atom_coordinate_z(atom_132_5,0.0000).
atom_symbol(atom_132_5,o).
mass_difference(atom_132_5,0).
charge(atom_132_5,0).
atom_atom_mapping_number(atom_132_5,0).
is_atom(atom_132_6).
atom_number(molecule132,atom_132_6,6).
atom_coordinate_x(atom_132_6,7.4472).
atom_coordinate_y(atom_132_6,-1.1180).
atom_coordinate_z(atom_132_6,0.0000).
atom_symbol(atom_132_6,c).
mass_difference(atom_132_6,0).
charge(atom_132_6,0).
atom_atom_mapping_number(atom_132_6,0).
is_atom(atom_132_7).
atom_number(molecule132,atom_132_7,7).
atom_coordinate_x(atom_132_7,8.6669).
atom_coordinate_y(atom_132_7,-1.5615).
atom_coordinate_z(atom_132_7,0.0000).
atom_symbol(atom_132_7,c).
mass_difference(atom_132_7,0).
charge(atom_132_7,0).
atom_atom_mapping_number(atom_132_7,0).
is_atom(atom_132_8).
atom_number(molecule132,atom_132_8,8).
atom_coordinate_x(atom_132_8,8.8979).
atom_coordinate_y(atom_132_8,-2.8366).
atom_coordinate_z(atom_132_8,0.0000).
atom_symbol(atom_132_8,c).
mass_difference(atom_132_8,0).
charge(atom_132_8,0).
atom_atom_mapping_number(atom_132_8,0).
is_atom(atom_132_9).
atom_number(molecule132,atom_132_9,9).
atom_coordinate_x(atom_132_9,7.9000).
atom_coordinate_y(atom_132_9,-3.6774).
atom_coordinate_z(atom_132_9,0.0000).
atom_symbol(atom_132_9,c).
mass_difference(atom_132_9,0).
charge(atom_132_9,0).
atom_atom_mapping_number(atom_132_9,0).
is_atom(atom_132_10).
atom_number(molecule132,atom_132_10,10).
atom_coordinate_x(atom_132_10,5.5901).
atom_coordinate_y(atom_132_10,-4.5275).
atom_coordinate_z(atom_132_10,0.0000).
atom_symbol(atom_132_10,c).
mass_difference(atom_132_10,0).
charge(atom_132_10,0).
atom_atom_mapping_number(atom_132_10,0).
is_atom(atom_132_11).
atom_number(molecule132,atom_132_11,11).
atom_coordinate_x(atom_132_11,6.1444).
atom_coordinate_y(atom_132_11,-5.7009).
atom_coordinate_z(atom_132_11,0.0000).
atom_symbol(atom_132_11,c).
mass_difference(atom_132_11,0).
charge(atom_132_11,0).
atom_atom_mapping_number(atom_132_11,0).
is_atom(atom_132_12).
atom_number(molecule132,atom_132_12,12).
atom_coordinate_x(atom_132_12,7.4380).
atom_coordinate_y(atom_132_12,-5.8211).
atom_coordinate_z(atom_132_12,0.0000).
atom_symbol(atom_132_12,c).
mass_difference(atom_132_12,0).
charge(atom_132_12,0).
atom_atom_mapping_number(atom_132_12,0).
is_atom(atom_132_13).
atom_number(molecule132,atom_132_13,13).
atom_coordinate_x(atom_132_13,7.9832).
atom_coordinate_y(atom_132_13,-6.9945).
atom_coordinate_z(atom_132_13,0.0000).
atom_symbol(atom_132_13,c).
mass_difference(atom_132_13,0).
charge(atom_132_13,0).
atom_atom_mapping_number(atom_132_13,0).
is_atom(atom_132_14).
atom_number(molecule132,atom_132_14,14).
atom_coordinate_x(atom_132_14,7.2440).
atom_coordinate_y(atom_132_14,-8.0571).
atom_coordinate_z(atom_132_14,0.0000).
atom_symbol(atom_132_14,c).
mass_difference(atom_132_14,0).
charge(atom_132_14,0).
atom_atom_mapping_number(atom_132_14,0).
is_atom(atom_132_15).
atom_number(molecule132,atom_132_15,15).
atom_coordinate_x(atom_132_15,5.9412).
atom_coordinate_y(atom_132_15,-7.9462).
atom_coordinate_z(atom_132_15,0.0000).
atom_symbol(atom_132_15,c).
mass_difference(atom_132_15,0).
charge(atom_132_15,0).
atom_atom_mapping_number(atom_132_15,0).
is_atom(atom_132_16).
atom_number(molecule132,atom_132_16,16).
atom_coordinate_x(atom_132_16,5.3960).
atom_coordinate_y(atom_132_16,-6.7727).
atom_coordinate_z(atom_132_16,0.0000).
atom_symbol(atom_132_16,c).
mass_difference(atom_132_16,0).
charge(atom_132_16,0).
atom_atom_mapping_number(atom_132_16,0).
is_atom(atom_132_17).
atom_number(molecule132,atom_132_17,17).
atom_coordinate_x(atom_132_17,7.7891).
atom_coordinate_y(atom_132_17,-9.2398).
atom_coordinate_z(atom_132_17,0.0000).
atom_symbol(atom_132_17,o).
mass_difference(atom_132_17,0).
charge(atom_132_17,0).
atom_atom_mapping_number(atom_132_17,0).
is_atom(atom_132_18).
atom_number(molecule132,atom_132_18,18).
atom_coordinate_x(atom_132_18,3.8992).
atom_coordinate_y(atom_132_18,-4.5275).
atom_coordinate_z(atom_132_18,0.0000).
atom_symbol(atom_132_18,c).
mass_difference(atom_132_18,0).
charge(atom_132_18,0).
atom_atom_mapping_number(atom_132_18,0).
is_atom(atom_132_19).
atom_number(molecule132,atom_132_19,19).
atom_coordinate_x(atom_132_19,3.2524).
atom_coordinate_y(atom_132_19,-5.6547).
atom_coordinate_z(atom_132_19,0.0000).
atom_symbol(atom_132_19,c).
mass_difference(atom_132_19,0).
charge(atom_132_19,0).
atom_atom_mapping_number(atom_132_19,0).
is_atom(atom_132_20).
atom_number(molecule132,atom_132_20,20).
atom_coordinate_x(atom_132_20,1.9496).
atom_coordinate_y(atom_132_20,-5.6547).
atom_coordinate_z(atom_132_20,0.0000).
atom_symbol(atom_132_20,c).
mass_difference(atom_132_20,0).
charge(atom_132_20,0).
atom_atom_mapping_number(atom_132_20,0).
is_atom(atom_132_21).
atom_number(molecule132,atom_132_21,21).
atom_coordinate_x(atom_132_21,1.3028).
atom_coordinate_y(atom_132_21,-4.5275).
atom_coordinate_z(atom_132_21,0.0000).
atom_symbol(atom_132_21,c).
mass_difference(atom_132_21,0).
charge(atom_132_21,0).
atom_atom_mapping_number(atom_132_21,0).
is_atom(atom_132_22).
atom_number(molecule132,atom_132_22,22).
atom_coordinate_x(atom_132_22,1.9496).
atom_coordinate_y(atom_132_22,-3.4002).
atom_coordinate_z(atom_132_22,0.0000).
atom_symbol(atom_132_22,c).
mass_difference(atom_132_22,0).
charge(atom_132_22,0).
atom_atom_mapping_number(atom_132_22,0).
is_atom(atom_132_23).
atom_number(molecule132,atom_132_23,23).
atom_coordinate_x(atom_132_23,3.2524).
atom_coordinate_y(atom_132_23,-3.4002).
atom_coordinate_z(atom_132_23,0.0000).
atom_symbol(atom_132_23,c).
mass_difference(atom_132_23,0).
charge(atom_132_23,0).
atom_atom_mapping_number(atom_132_23,0).
is_atom(atom_132_24).
atom_number(molecule132,atom_132_24,24).
atom_coordinate_x(atom_132_24,0.0000).
atom_coordinate_y(atom_132_24,-4.5275).
atom_coordinate_z(atom_132_24,0.0000).
atom_symbol(atom_132_24,o).
mass_difference(atom_132_24,0).
charge(atom_132_24,0).
atom_atom_mapping_number(atom_132_24,0).
dsstox_rid(molecule132,22439).
dsstox_cid(molecule132,2439).
dsstox_generic_sid(molecule132,22439).
% const4b210b3855bf1e1e6b139941813906e355d58f0e9c5d58213ef026f5 --> 132_NCTRER_v4b
dsstox_fileid(molecule132,const4b210b3855bf1e1e6b139941813906e355d58f0e9c5d58213ef026f5).
structure_formula(molecule132,c20h16o4).
structure_molecularweight(molecule132,320.3386).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule132,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule132,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule132,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule132,phenolphthalin).
% constc86292792789f765bccacd8bba48b0268c79c7da2ec9e5dc6251b117 --> 81-90-3
testsubstance_casrn(molecule132,constc86292792789f765bccacd8bba48b0268c79c7da2ec9e5dc6251b117).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule132,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const87a4f7d71b8eb1ee4efdcbd4e749a8ce4f26016fc865150281d155d8 --> 2-[bis(4-hydroxyphenyl)methyl]benzoic acid
structure_chemicalname_iupac(molecule132,const87a4f7d71b8eb1ee4efdcbd4e749a8ce4f26016fc865150281d155d8).
% const3939e3bb640838b3a6f634adc828b8e07321b927b5e3bf6f246fccd3 --> C1(=C(C(=O)O)C=CC=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
structure_smiles(molecule132,const3939e3bb640838b3a6f634adc828b8e07321b927b5e3bf6f246fccd3).
% const3939e3bb640838b3a6f634adc828b8e07321b927b5e3bf6f246fccd3 --> C1(=C(C(=O)O)C=CC=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
structure_parent_smiles(molecule132,const3939e3bb640838b3a6f634adc828b8e07321b927b5e3bf6f246fccd3).
% const8cbb51e0bcc4cc5ce4a5a7a6de3cde0ca69f1cd9ed23d408deead1c4 --> InChI=1/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)/f/h23H
structure_inchi(molecule132,const8cbb51e0bcc4cc5ce4a5a7a6de3cde0ca69f1cd9ed23d408deead1c4).
% const196e7af21a733bc50ddc880978f6753e422bd3204214ca179079bb7f --> FFFPYJTVNSSLBQ-MPIMZMORCS
structure_inchikey(molecule132,const196e7af21a733bc50ddc880978f6753e422bd3204214ca179079bb7f).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule132,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule132,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule132,rat).
% const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162 --> Diphenylmethanes Diphenolalkanes
chemclass_erb(molecule132,const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162).
er_rba(molecule132,0.00021).
log_er_rba(molecule132,-3.67).
mean_er_rba_chemclass(molecule132,0.0087).
f1_ring(molecule132,1).
f2_aromaticring(molecule132,1).
f3_phenolicring(molecule132,1).
f4_heteroatom(molecule132,0).
f5_phenol3nphenyl(molecule132,1).
f6_otherkeyfeatures(molecule132,0).
logp(molecule132,3.95).
number_of_atoms(molecule133,13).
number_of_bonds(molecule133,14).
number_of_atom_lists(molecule133,0).
has_binding_with(atom_133_1,atom_133_2).
first_bound_atom(bond2865,atom_133_1).
second_bound_atom(bond2865,atom_133_2).
single_bond(bond2865).
non_stereo_bond(bond2865).
either_ring_or_chain_topology(bond2865).
unmarked(bond2865).
has_binding_with(atom_133_2,atom_133_3).
first_bound_atom(bond2866,atom_133_2).
second_bound_atom(bond2866,atom_133_3).
double_bond(bond2866).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2866).
either_ring_or_chain_topology(bond2866).
unmarked(bond2866).
has_binding_with(atom_133_2,atom_133_7).
first_bound_atom(bond2867,atom_133_2).
second_bound_atom(bond2867,atom_133_7).
single_bond(bond2867).
non_stereo_bond(bond2867).
either_ring_or_chain_topology(bond2867).
unmarked(bond2867).
has_binding_with(atom_133_3,atom_133_4).
first_bound_atom(bond2868,atom_133_3).
second_bound_atom(bond2868,atom_133_4).
single_bond(bond2868).
non_stereo_bond(bond2868).
either_ring_or_chain_topology(bond2868).
unmarked(bond2868).
has_binding_with(atom_133_4,atom_133_5).
first_bound_atom(bond2869,atom_133_4).
second_bound_atom(bond2869,atom_133_5).
double_bond(bond2869).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2869).
either_ring_or_chain_topology(bond2869).
unmarked(bond2869).
has_binding_with(atom_133_5,atom_133_6).
first_bound_atom(bond2870,atom_133_5).
second_bound_atom(bond2870,atom_133_6).
single_bond(bond2870).
non_stereo_bond(bond2870).
either_ring_or_chain_topology(bond2870).
unmarked(bond2870).
has_binding_with(atom_133_5,atom_133_8).
first_bound_atom(bond2871,atom_133_5).
second_bound_atom(bond2871,atom_133_8).
single_bond(bond2871).
non_stereo_bond(bond2871).
either_ring_or_chain_topology(bond2871).
unmarked(bond2871).
has_binding_with(atom_133_6,atom_133_7).
first_bound_atom(bond2872,atom_133_6).
second_bound_atom(bond2872,atom_133_7).
double_bond(bond2872).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2872).
either_ring_or_chain_topology(bond2872).
unmarked(bond2872).
has_binding_with(atom_133_8,atom_133_9).
first_bound_atom(bond2873,atom_133_8).
second_bound_atom(bond2873,atom_133_9).
double_bond(bond2873).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2873).
either_ring_or_chain_topology(bond2873).
unmarked(bond2873).
has_binding_with(atom_133_8,atom_133_13).
first_bound_atom(bond2874,atom_133_8).
second_bound_atom(bond2874,atom_133_13).
single_bond(bond2874).
non_stereo_bond(bond2874).
either_ring_or_chain_topology(bond2874).
unmarked(bond2874).
has_binding_with(atom_133_9,atom_133_10).
first_bound_atom(bond2875,atom_133_9).
second_bound_atom(bond2875,atom_133_10).
single_bond(bond2875).
non_stereo_bond(bond2875).
either_ring_or_chain_topology(bond2875).
unmarked(bond2875).
has_binding_with(atom_133_10,atom_133_11).
first_bound_atom(bond2876,atom_133_10).
second_bound_atom(bond2876,atom_133_11).
double_bond(bond2876).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2876).
either_ring_or_chain_topology(bond2876).
unmarked(bond2876).
has_binding_with(atom_133_11,atom_133_12).
first_bound_atom(bond2877,atom_133_11).
second_bound_atom(bond2877,atom_133_12).
single_bond(bond2877).
non_stereo_bond(bond2877).
either_ring_or_chain_topology(bond2877).
unmarked(bond2877).
has_binding_with(atom_133_12,atom_133_13).
first_bound_atom(bond2878,atom_133_12).
second_bound_atom(bond2878,atom_133_13).
double_bond(bond2878).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2878).
either_ring_or_chain_topology(bond2878).
unmarked(bond2878).
is_atom(atom_133_1).
atom_number(molecule133,atom_133_1,1).
atom_coordinate_x(atom_133_1,0.0000).
atom_coordinate_y(atom_133_1,-1.1562).
atom_coordinate_z(atom_133_1,0.0000).
atom_symbol(atom_133_1,o).
mass_difference(atom_133_1,0).
charge(atom_133_1,0).
atom_atom_mapping_number(atom_133_1,0).
is_atom(atom_133_2).
atom_number(molecule133,atom_133_2,2).
atom_coordinate_x(atom_133_2,1.3316).
atom_coordinate_y(atom_133_2,-1.1562).
atom_coordinate_z(atom_133_2,0.0000).
atom_symbol(atom_133_2,c).
mass_difference(atom_133_2,0).
charge(atom_133_2,0).
atom_atom_mapping_number(atom_133_2,0).
is_atom(atom_133_3).
atom_number(molecule133,atom_133_3,3).
atom_coordinate_x(atom_133_3,1.9935).
atom_coordinate_y(atom_133_3,0.0000).
atom_coordinate_z(atom_133_3,0.0000).
atom_symbol(atom_133_3,c).
mass_difference(atom_133_3,0).
charge(atom_133_3,0).
atom_atom_mapping_number(atom_133_3,0).
is_atom(atom_133_4).
atom_number(molecule133,atom_133_4,4).
atom_coordinate_x(atom_133_4,3.3251).
atom_coordinate_y(atom_133_4,0.0000).
atom_coordinate_z(atom_133_4,0.0000).
atom_symbol(atom_133_4,c).
mass_difference(atom_133_4,0).
charge(atom_133_4,0).
atom_atom_mapping_number(atom_133_4,0).
is_atom(atom_133_5).
atom_number(molecule133,atom_133_5,5).
atom_coordinate_x(atom_133_5,3.9869).
atom_coordinate_y(atom_133_5,-1.1562).
atom_coordinate_z(atom_133_5,0.0000).
atom_symbol(atom_133_5,c).
mass_difference(atom_133_5,0).
charge(atom_133_5,0).
atom_atom_mapping_number(atom_133_5,0).
is_atom(atom_133_6).
atom_number(molecule133,atom_133_6,6).
atom_coordinate_x(atom_133_6,3.3251).
atom_coordinate_y(atom_133_6,-2.3044).
atom_coordinate_z(atom_133_6,0.0000).
atom_symbol(atom_133_6,c).
mass_difference(atom_133_6,0).
charge(atom_133_6,0).
atom_atom_mapping_number(atom_133_6,0).
is_atom(atom_133_7).
atom_number(molecule133,atom_133_7,7).
atom_coordinate_x(atom_133_7,1.9935).
atom_coordinate_y(atom_133_7,-2.3044).
atom_coordinate_z(atom_133_7,0.0000).
atom_symbol(atom_133_7,c).
mass_difference(atom_133_7,0).
charge(atom_133_7,0).
atom_atom_mapping_number(atom_133_7,0).
is_atom(atom_133_8).
atom_number(molecule133,atom_133_8,8).
atom_coordinate_x(atom_133_8,5.3186).
atom_coordinate_y(atom_133_8,-1.1562).
atom_coordinate_z(atom_133_8,0.0000).
atom_symbol(atom_133_8,c).
mass_difference(atom_133_8,0).
charge(atom_133_8,0).
atom_atom_mapping_number(atom_133_8,0).
is_atom(atom_133_9).
atom_number(molecule133,atom_133_9,9).
atom_coordinate_x(atom_133_9,5.9804).
atom_coordinate_y(atom_133_9,0.0000).
atom_coordinate_z(atom_133_9,0.0000).
atom_symbol(atom_133_9,c).
mass_difference(atom_133_9,0).
charge(atom_133_9,0).
atom_atom_mapping_number(atom_133_9,0).
is_atom(atom_133_10).
atom_number(molecule133,atom_133_10,10).
atom_coordinate_x(atom_133_10,7.3120).
atom_coordinate_y(atom_133_10,0.0000).
atom_coordinate_z(atom_133_10,0.0000).
atom_symbol(atom_133_10,c).
mass_difference(atom_133_10,0).
charge(atom_133_10,0).
atom_atom_mapping_number(atom_133_10,0).
is_atom(atom_133_11).
atom_number(molecule133,atom_133_11,11).
atom_coordinate_x(atom_133_11,7.9739).
atom_coordinate_y(atom_133_11,-1.1562).
atom_coordinate_z(atom_133_11,0.0000).
atom_symbol(atom_133_11,c).
mass_difference(atom_133_11,0).
charge(atom_133_11,0).
atom_atom_mapping_number(atom_133_11,0).
is_atom(atom_133_12).
atom_number(molecule133,atom_133_12,12).
atom_coordinate_x(atom_133_12,7.3120).
atom_coordinate_y(atom_133_12,-2.3044).
atom_coordinate_z(atom_133_12,0.0000).
atom_symbol(atom_133_12,c).
mass_difference(atom_133_12,0).
charge(atom_133_12,0).
atom_atom_mapping_number(atom_133_12,0).
is_atom(atom_133_13).
atom_number(molecule133,atom_133_13,13).
atom_coordinate_x(atom_133_13,5.9804).
atom_coordinate_y(atom_133_13,-2.3044).
atom_coordinate_z(atom_133_13,0.0000).
atom_symbol(atom_133_13,c).
mass_difference(atom_133_13,0).
charge(atom_133_13,0).
atom_atom_mapping_number(atom_133_13,0).
dsstox_rid(molecule133,22440).
dsstox_cid(molecule133,1152).
dsstox_generic_sid(molecule133,21152).
% const77bd5798dfea9d839da451a893e619ad2316faac7445596a48ccede7 --> 133_NCTRER_v4b
dsstox_fileid(molecule133,const77bd5798dfea9d839da451a893e619ad2316faac7445596a48ccede7).
structure_formula(molecule133,c12h10o).
structure_molecularweight(molecule133,170.2072).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule133,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule133,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule133,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constd3ba5731e8235a4ead1a1d9be2ab548f52a20afc5a2a301ef1e70c79 --> 4-hydroxybiphenyl
testsubstance_chemicalname(molecule133,constd3ba5731e8235a4ead1a1d9be2ab548f52a20afc5a2a301ef1e70c79).
% constbd371dc5ca3e2b5247b9807ca9204ff97e136aa3784db02558880376 --> 92-69-3
testsubstance_casrn(molecule133,constbd371dc5ca3e2b5247b9807ca9204ff97e136aa3784db02558880376).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule133,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const92de3c1564e08b13145a28e87d6755ced8dde4a23d844870b97b4a17 --> biphenyl-4-ol
structure_chemicalname_iupac(molecule133,const92de3c1564e08b13145a28e87d6755ced8dde4a23d844870b97b4a17).
% constee9fbfb32003c7542c9e1218494c804002fc58e30bfafb026d22bf21 --> OC1=CC=C(C=C1)C2=CC=CC=C2
structure_smiles(molecule133,constee9fbfb32003c7542c9e1218494c804002fc58e30bfafb026d22bf21).
% constee9fbfb32003c7542c9e1218494c804002fc58e30bfafb026d22bf21 --> OC1=CC=C(C=C1)C2=CC=CC=C2
structure_parent_smiles(molecule133,constee9fbfb32003c7542c9e1218494c804002fc58e30bfafb026d22bf21).
% const9af2e58ef78982fe37fb0055bd14b6a18db5fc9ccdb0257affa11b23 --> InChI=1/C12H10O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13H
structure_inchi(molecule133,const9af2e58ef78982fe37fb0055bd14b6a18db5fc9ccdb0257affa11b23).
% const2e970eeb63e6eda071a355de5ffdf7ed3ab4cde7eb27b5431293ccb3 --> YXVFYQXJAXKLAK-UHFFFAOYAY
structure_inchikey(molecule133,const2e970eeb63e6eda071a355de5ffdf7ed3ab4cde7eb27b5431293ccb3).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule133,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule133,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule133,rat).
% constb4ef2395fca9a5d95bca3066bffe488b6f51a0114514a22ad723b1a8 --> Biphenyls nonchlorinated
chemclass_erb(molecule133,constb4ef2395fca9a5d95bca3066bffe488b6f51a0114514a22ad723b1a8).
er_rba(molecule133,0.00091).
log_er_rba(molecule133,-3.04).
mean_er_rba_chemclass(molecule133,0.0028).
f1_ring(molecule133,1).
f2_aromaticring(molecule133,1).
f3_phenolicring(molecule133,1).
f4_heteroatom(molecule133,0).
f5_phenol3nphenyl(molecule133,0).
f6_otherkeyfeatures(molecule133,1).
logp(molecule133,3.28).
number_of_atoms(molecule134,29).
number_of_bonds(molecule134,31).
number_of_atom_lists(molecule134,0).
has_binding_with(atom_134_1,atom_134_2).
first_bound_atom(bond2879,atom_134_1).
second_bound_atom(bond2879,atom_134_2).
double_bond(bond2879).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2879).
either_ring_or_chain_topology(bond2879).
unmarked(bond2879).
has_binding_with(atom_134_1,atom_134_3).
first_bound_atom(bond2880,atom_134_1).
second_bound_atom(bond2880,atom_134_3).
single_bond(bond2880).
non_stereo_bond(bond2880).
either_ring_or_chain_topology(bond2880).
unmarked(bond2880).
has_binding_with(atom_134_1,atom_134_4).
first_bound_atom(bond2881,atom_134_1).
second_bound_atom(bond2881,atom_134_4).
single_bond(bond2881).
non_stereo_bond(bond2881).
either_ring_or_chain_topology(bond2881).
unmarked(bond2881).
has_binding_with(atom_134_2,atom_134_5).
first_bound_atom(bond2882,atom_134_2).
second_bound_atom(bond2882,atom_134_5).
single_bond(bond2882).
non_stereo_bond(bond2882).
either_ring_or_chain_topology(bond2882).
unmarked(bond2882).
has_binding_with(atom_134_2,atom_134_6).
first_bound_atom(bond2883,atom_134_2).
second_bound_atom(bond2883,atom_134_6).
single_bond(bond2883).
non_stereo_bond(bond2883).
either_ring_or_chain_topology(bond2883).
unmarked(bond2883).
has_binding_with(atom_134_3,atom_134_7).
first_bound_atom(bond2884,atom_134_3).
second_bound_atom(bond2884,atom_134_7).
single_bond(bond2884).
non_stereo_bond(bond2884).
either_ring_or_chain_topology(bond2884).
unmarked(bond2884).
has_binding_with(atom_134_3,atom_134_8).
first_bound_atom(bond2885,atom_134_3).
second_bound_atom(bond2885,atom_134_8).
double_bond(bond2885).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2885).
either_ring_or_chain_topology(bond2885).
unmarked(bond2885).
has_binding_with(atom_134_4,atom_134_9).
first_bound_atom(bond2886,atom_134_4).
second_bound_atom(bond2886,atom_134_9).
single_bond(bond2886).
non_stereo_bond(bond2886).
either_ring_or_chain_topology(bond2886).
unmarked(bond2886).
has_binding_with(atom_134_4,atom_134_10).
first_bound_atom(bond2887,atom_134_4).
second_bound_atom(bond2887,atom_134_10).
double_bond(bond2887).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2887).
either_ring_or_chain_topology(bond2887).
unmarked(bond2887).
has_binding_with(atom_134_5,atom_134_11).
first_bound_atom(bond2888,atom_134_5).
second_bound_atom(bond2888,atom_134_11).
double_bond(bond2888).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2888).
either_ring_or_chain_topology(bond2888).
unmarked(bond2888).
has_binding_with(atom_134_5,atom_134_12).
first_bound_atom(bond2889,atom_134_5).
second_bound_atom(bond2889,atom_134_12).
single_bond(bond2889).
non_stereo_bond(bond2889).
either_ring_or_chain_topology(bond2889).
unmarked(bond2889).
has_binding_with(atom_134_6,atom_134_13).
first_bound_atom(bond2890,atom_134_6).
second_bound_atom(bond2890,atom_134_13).
single_bond(bond2890).
non_stereo_bond(bond2890).
either_ring_or_chain_topology(bond2890).
unmarked(bond2890).
has_binding_with(atom_134_7,atom_134_14).
first_bound_atom(bond2891,atom_134_7).
second_bound_atom(bond2891,atom_134_14).
double_bond(bond2891).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2891).
either_ring_or_chain_topology(bond2891).
unmarked(bond2891).
has_binding_with(atom_134_8,atom_134_15).
first_bound_atom(bond2892,atom_134_8).
second_bound_atom(bond2892,atom_134_15).
single_bond(bond2892).
non_stereo_bond(bond2892).
either_ring_or_chain_topology(bond2892).
unmarked(bond2892).
has_binding_with(atom_134_9,atom_134_16).
first_bound_atom(bond2893,atom_134_9).
second_bound_atom(bond2893,atom_134_16).
double_bond(bond2893).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2893).
either_ring_or_chain_topology(bond2893).
unmarked(bond2893).
has_binding_with(atom_134_10,atom_134_17).
first_bound_atom(bond2894,atom_134_10).
second_bound_atom(bond2894,atom_134_17).
single_bond(bond2894).
non_stereo_bond(bond2894).
either_ring_or_chain_topology(bond2894).
unmarked(bond2894).
has_binding_with(atom_134_11,atom_134_18).
first_bound_atom(bond2895,atom_134_11).
second_bound_atom(bond2895,atom_134_18).
single_bond(bond2895).
non_stereo_bond(bond2895).
either_ring_or_chain_topology(bond2895).
unmarked(bond2895).
has_binding_with(atom_134_12,atom_134_19).
first_bound_atom(bond2896,atom_134_12).
second_bound_atom(bond2896,atom_134_19).
double_bond(bond2896).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2896).
either_ring_or_chain_topology(bond2896).
unmarked(bond2896).
has_binding_with(atom_134_14,atom_134_20).
first_bound_atom(bond2897,atom_134_14).
second_bound_atom(bond2897,atom_134_20).
single_bond(bond2897).
non_stereo_bond(bond2897).
either_ring_or_chain_topology(bond2897).
unmarked(bond2897).
has_binding_with(atom_134_15,atom_134_20).
first_bound_atom(bond2898,atom_134_15).
second_bound_atom(bond2898,atom_134_20).
double_bond(bond2898).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2898).
either_ring_or_chain_topology(bond2898).
unmarked(bond2898).
has_binding_with(atom_134_16,atom_134_21).
first_bound_atom(bond2899,atom_134_16).
second_bound_atom(bond2899,atom_134_21).
single_bond(bond2899).
non_stereo_bond(bond2899).
either_ring_or_chain_topology(bond2899).
unmarked(bond2899).
has_binding_with(atom_134_16,atom_134_22).
first_bound_atom(bond2900,atom_134_16).
second_bound_atom(bond2900,atom_134_22).
single_bond(bond2900).
non_stereo_bond(bond2900).
either_ring_or_chain_topology(bond2900).
unmarked(bond2900).
has_binding_with(atom_134_17,atom_134_21).
first_bound_atom(bond2901,atom_134_17).
second_bound_atom(bond2901,atom_134_21).
double_bond(bond2901).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2901).
either_ring_or_chain_topology(bond2901).
unmarked(bond2901).
has_binding_with(atom_134_18,atom_134_23).
first_bound_atom(bond2902,atom_134_18).
second_bound_atom(bond2902,atom_134_23).
double_bond(bond2902).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2902).
either_ring_or_chain_topology(bond2902).
unmarked(bond2902).
has_binding_with(atom_134_19,atom_134_23).
first_bound_atom(bond2903,atom_134_19).
second_bound_atom(bond2903,atom_134_23).
single_bond(bond2903).
non_stereo_bond(bond2903).
either_ring_or_chain_topology(bond2903).
unmarked(bond2903).
has_binding_with(atom_134_20,atom_134_24).
first_bound_atom(bond2904,atom_134_20).
second_bound_atom(bond2904,atom_134_24).
single_bond(bond2904).
non_stereo_bond(bond2904).
either_ring_or_chain_topology(bond2904).
unmarked(bond2904).
has_binding_with(atom_134_24,atom_134_25).
first_bound_atom(bond2905,atom_134_24).
second_bound_atom(bond2905,atom_134_25).
single_bond(bond2905).
non_stereo_bond(bond2905).
either_ring_or_chain_topology(bond2905).
unmarked(bond2905).
has_binding_with(atom_134_25,atom_134_26).
first_bound_atom(bond2906,atom_134_25).
second_bound_atom(bond2906,atom_134_26).
single_bond(bond2906).
non_stereo_bond(bond2906).
either_ring_or_chain_topology(bond2906).
unmarked(bond2906).
has_binding_with(atom_134_26,atom_134_27).
first_bound_atom(bond2907,atom_134_26).
second_bound_atom(bond2907,atom_134_27).
single_bond(bond2907).
non_stereo_bond(bond2907).
either_ring_or_chain_topology(bond2907).
unmarked(bond2907).
has_binding_with(atom_134_27,atom_134_28).
first_bound_atom(bond2908,atom_134_27).
second_bound_atom(bond2908,atom_134_28).
single_bond(bond2908).
non_stereo_bond(bond2908).
either_ring_or_chain_topology(bond2908).
unmarked(bond2908).
has_binding_with(atom_134_27,atom_134_29).
first_bound_atom(bond2909,atom_134_27).
second_bound_atom(bond2909,atom_134_29).
single_bond(bond2909).
non_stereo_bond(bond2909).
either_ring_or_chain_topology(bond2909).
unmarked(bond2909).
is_atom(atom_134_1).
atom_number(molecule134,atom_134_1,1).
atom_coordinate_x(atom_134_1,2.6567).
atom_coordinate_y(atom_134_1,-4.6074).
atom_coordinate_z(atom_134_1,0.0000).
atom_symbol(atom_134_1,c).
mass_difference(atom_134_1,0).
charge(atom_134_1,0).
atom_atom_mapping_number(atom_134_1,0).
is_atom(atom_134_2).
atom_number(molecule134,atom_134_2,2).
atom_coordinate_x(atom_134_2,1.9865).
atom_coordinate_y(atom_134_2,-3.4585).
atom_coordinate_z(atom_134_2,0.0000).
atom_symbol(atom_134_2,c).
mass_difference(atom_134_2,0).
charge(atom_134_2,0).
atom_atom_mapping_number(atom_134_2,0).
is_atom(atom_134_3).
atom_number(molecule134,atom_134_3,3).
atom_coordinate_x(atom_134_3,3.9851).
atom_coordinate_y(atom_134_3,-4.6074).
atom_coordinate_z(atom_134_3,0.0000).
atom_symbol(atom_134_3,c).
mass_difference(atom_134_3,0).
charge(atom_134_3,0).
atom_atom_mapping_number(atom_134_3,0).
is_atom(atom_134_4).
atom_number(molecule134,atom_134_4,4).
atom_coordinate_x(atom_134_4,1.9865).
atom_coordinate_y(atom_134_4,-5.7442).
atom_coordinate_z(atom_134_4,0.0000).
atom_symbol(atom_134_4,c).
mass_difference(atom_134_4,0).
charge(atom_134_4,0).
atom_atom_mapping_number(atom_134_4,0).
is_atom(atom_134_5).
atom_number(molecule134,atom_134_5,5).
atom_coordinate_x(atom_134_5,2.6567).
atom_coordinate_y(atom_134_5,-2.2977).
atom_coordinate_z(atom_134_5,0.0000).
atom_symbol(atom_134_5,c).
mass_difference(atom_134_5,0).
charge(atom_134_5,0).
atom_atom_mapping_number(atom_134_5,0).
is_atom(atom_134_6).
atom_number(molecule134,atom_134_6,6).
atom_coordinate_x(atom_134_6,0.6582).
atom_coordinate_y(atom_134_6,-3.4585).
atom_coordinate_z(atom_134_6,0.0000).
atom_symbol(atom_134_6,c).
mass_difference(atom_134_6,0).
charge(atom_134_6,0).
atom_atom_mapping_number(atom_134_6,0).
is_atom(atom_134_7).
atom_number(molecule134,atom_134_7,7).
atom_coordinate_x(atom_134_7,4.6552).
atom_coordinate_y(atom_134_7,-3.4585).
atom_coordinate_z(atom_134_7,0.0000).
atom_symbol(atom_134_7,c).
mass_difference(atom_134_7,0).
charge(atom_134_7,0).
atom_atom_mapping_number(atom_134_7,0).
is_atom(atom_134_8).
atom_number(molecule134,atom_134_8,8).
atom_coordinate_x(atom_134_8,4.6552).
atom_coordinate_y(atom_134_8,-5.7442).
atom_coordinate_z(atom_134_8,0.0000).
atom_symbol(atom_134_8,c).
mass_difference(atom_134_8,0).
charge(atom_134_8,0).
atom_atom_mapping_number(atom_134_8,0).
is_atom(atom_134_9).
atom_number(molecule134,atom_134_9,9).
atom_coordinate_x(atom_134_9,2.6567).
atom_coordinate_y(atom_134_9,-6.9050).
atom_coordinate_z(atom_134_9,0.0000).
atom_symbol(atom_134_9,c).
mass_difference(atom_134_9,0).
charge(atom_134_9,0).
atom_atom_mapping_number(atom_134_9,0).
is_atom(atom_134_10).
atom_number(molecule134,atom_134_10,10).
atom_coordinate_x(atom_134_10,0.6582).
atom_coordinate_y(atom_134_10,-5.7442).
atom_coordinate_z(atom_134_10,0.0000).
atom_symbol(atom_134_10,c).
mass_difference(atom_134_10,0).
charge(atom_134_10,0).
atom_atom_mapping_number(atom_134_10,0).
is_atom(atom_134_11).
atom_number(molecule134,atom_134_11,11).
atom_coordinate_x(atom_134_11,1.9865).
atom_coordinate_y(atom_134_11,-1.1488).
atom_coordinate_z(atom_134_11,0.0000).
atom_symbol(atom_134_11,c).
mass_difference(atom_134_11,0).
charge(atom_134_11,0).
atom_atom_mapping_number(atom_134_11,0).
is_atom(atom_134_12).
atom_number(molecule134,atom_134_12,12).
atom_coordinate_x(atom_134_12,3.9851).
atom_coordinate_y(atom_134_12,-2.2977).
atom_coordinate_z(atom_134_12,0.0000).
atom_symbol(atom_134_12,c).
mass_difference(atom_134_12,0).
charge(atom_134_12,0).
atom_atom_mapping_number(atom_134_12,0).
is_atom(atom_134_13).
atom_number(molecule134,atom_134_13,13).
atom_coordinate_x(atom_134_13,0.0000).
atom_coordinate_y(atom_134_13,-2.2977).
atom_coordinate_z(atom_134_13,0.0000).
atom_symbol(atom_134_13,c).
mass_difference(atom_134_13,0).
charge(atom_134_13,0).
atom_atom_mapping_number(atom_134_13,0).
is_atom(atom_134_14).
atom_number(molecule134,atom_134_14,14).
atom_coordinate_x(atom_134_14,5.9836).
atom_coordinate_y(atom_134_14,-3.4585).
atom_coordinate_z(atom_134_14,0.0000).
atom_symbol(atom_134_14,c).
mass_difference(atom_134_14,0).
charge(atom_134_14,0).
atom_atom_mapping_number(atom_134_14,0).
is_atom(atom_134_15).
atom_number(molecule134,atom_134_15,15).
atom_coordinate_x(atom_134_15,5.9836).
atom_coordinate_y(atom_134_15,-5.7442).
atom_coordinate_z(atom_134_15,0.0000).
atom_symbol(atom_134_15,c).
mass_difference(atom_134_15,0).
charge(atom_134_15,0).
atom_atom_mapping_number(atom_134_15,0).
is_atom(atom_134_16).
atom_number(molecule134,atom_134_16,16).
atom_coordinate_x(atom_134_16,1.9865).
atom_coordinate_y(atom_134_16,-8.0659).
atom_coordinate_z(atom_134_16,0.0000).
atom_symbol(atom_134_16,c).
mass_difference(atom_134_16,0).
charge(atom_134_16,0).
atom_atom_mapping_number(atom_134_16,0).
is_atom(atom_134_17).
atom_number(molecule134,atom_134_17,17).
atom_coordinate_x(atom_134_17,0.0000).
atom_coordinate_y(atom_134_17,-6.9050).
atom_coordinate_z(atom_134_17,0.0000).
atom_symbol(atom_134_17,c).
mass_difference(atom_134_17,0).
charge(atom_134_17,0).
atom_atom_mapping_number(atom_134_17,0).
is_atom(atom_134_18).
atom_number(molecule134,atom_134_18,18).
atom_coordinate_x(atom_134_18,2.6567).
atom_coordinate_y(atom_134_18,0.0000).
atom_coordinate_z(atom_134_18,0.0000).
atom_symbol(atom_134_18,c).
mass_difference(atom_134_18,0).
charge(atom_134_18,0).
atom_atom_mapping_number(atom_134_18,0).
is_atom(atom_134_19).
atom_number(molecule134,atom_134_19,19).
atom_coordinate_x(atom_134_19,4.6552).
atom_coordinate_y(atom_134_19,-1.1488).
atom_coordinate_z(atom_134_19,0.0000).
atom_symbol(atom_134_19,c).
mass_difference(atom_134_19,0).
charge(atom_134_19,0).
atom_atom_mapping_number(atom_134_19,0).
is_atom(atom_134_20).
atom_number(molecule134,atom_134_20,20).
atom_coordinate_x(atom_134_20,6.6418).
atom_coordinate_y(atom_134_20,-4.6074).
atom_coordinate_z(atom_134_20,0.0000).
atom_symbol(atom_134_20,c).
mass_difference(atom_134_20,0).
charge(atom_134_20,0).
atom_atom_mapping_number(atom_134_20,0).
is_atom(atom_134_21).
atom_number(molecule134,atom_134_21,21).
atom_coordinate_x(atom_134_21,0.6582).
atom_coordinate_y(atom_134_21,-8.0659).
atom_coordinate_z(atom_134_21,0.0000).
atom_symbol(atom_134_21,c).
mass_difference(atom_134_21,0).
charge(atom_134_21,0).
atom_atom_mapping_number(atom_134_21,0).
is_atom(atom_134_22).
atom_number(molecule134,atom_134_22,22).
atom_coordinate_x(atom_134_22,2.6567).
atom_coordinate_y(atom_134_22,-9.2147).
atom_coordinate_z(atom_134_22,0.0000).
atom_symbol(atom_134_22,o).
mass_difference(atom_134_22,0).
charge(atom_134_22,0).
atom_atom_mapping_number(atom_134_22,0).
is_atom(atom_134_23).
atom_number(molecule134,atom_134_23,23).
atom_coordinate_x(atom_134_23,3.9851).
atom_coordinate_y(atom_134_23,0.0000).
atom_coordinate_z(atom_134_23,0.0000).
atom_symbol(atom_134_23,c).
mass_difference(atom_134_23,0).
charge(atom_134_23,0).
atom_atom_mapping_number(atom_134_23,0).
is_atom(atom_134_24).
atom_number(molecule134,atom_134_24,24).
atom_coordinate_x(atom_134_24,7.9821).
atom_coordinate_y(atom_134_24,-4.6074).
atom_coordinate_z(atom_134_24,0.0000).
atom_symbol(atom_134_24,o).
mass_difference(atom_134_24,0).
charge(atom_134_24,0).
atom_atom_mapping_number(atom_134_24,0).
is_atom(atom_134_25).
atom_number(molecule134,atom_134_25,25).
atom_coordinate_x(atom_134_25,8.6403).
atom_coordinate_y(atom_134_25,-3.4585).
atom_coordinate_z(atom_134_25,0.0000).
atom_symbol(atom_134_25,c).
mass_difference(atom_134_25,0).
charge(atom_134_25,0).
atom_atom_mapping_number(atom_134_25,0).
is_atom(atom_134_26).
atom_number(molecule134,atom_134_26,26).
atom_coordinate_x(atom_134_26,9.9806).
atom_coordinate_y(atom_134_26,-3.4585).
atom_coordinate_z(atom_134_26,0.0000).
atom_symbol(atom_134_26,c).
mass_difference(atom_134_26,0).
charge(atom_134_26,0).
atom_atom_mapping_number(atom_134_26,0).
is_atom(atom_134_27).
atom_number(molecule134,atom_134_27,27).
atom_coordinate_x(atom_134_27,10.6388).
atom_coordinate_y(atom_134_27,-2.2977).
atom_coordinate_z(atom_134_27,0.0000).
atom_symbol(atom_134_27,n).
mass_difference(atom_134_27,0).
charge(atom_134_27,0).
atom_atom_mapping_number(atom_134_27,0).
is_atom(atom_134_28).
atom_number(molecule134,atom_134_28,28).
atom_coordinate_x(atom_134_28,9.9806).
atom_coordinate_y(atom_134_28,-1.1488).
atom_coordinate_z(atom_134_28,0.0000).
atom_symbol(atom_134_28,c).
mass_difference(atom_134_28,0).
charge(atom_134_28,0).
atom_atom_mapping_number(atom_134_28,0).
is_atom(atom_134_29).
atom_number(molecule134,atom_134_29,29).
atom_coordinate_x(atom_134_29,11.9671).
atom_coordinate_y(atom_134_29,-2.2977).
atom_coordinate_z(atom_134_29,0.0000).
atom_symbol(atom_134_29,c).
mass_difference(atom_134_29,0).
charge(atom_134_29,0).
atom_atom_mapping_number(atom_134_29,0).
dsstox_rid(molecule134,22441).
dsstox_cid(molecule134,2441).
dsstox_generic_sid(molecule134,22441).
% constebe304266d69bf6e5921b34738d1fbd95eb84ae18a78e7c3a4a83dbd --> 134_NCTRER_v4b
dsstox_fileid(molecule134,constebe304266d69bf6e5921b34738d1fbd95eb84ae18a78e7c3a4a83dbd).
structure_formula(molecule134,c26h29no2).
structure_molecularweight(molecule134,387.5206).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule134,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule134,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule134,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule134,droloxifene).
% const37eddb707028b5b59696d79c317ba26ab5c43287b982f79cee551436 --> 82413-20-5
testsubstance_casrn(molecule134,const37eddb707028b5b59696d79c317ba26ab5c43287b982f79cee551436).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule134,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule134,stereochem).
% constcee3f01f02e8a89c4c29c0bdb661913086db5f6bd341578d4c84f2cd --> 3-[(1E)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol
structure_chemicalname_iupac(molecule134,constcee3f01f02e8a89c4c29c0bdb661913086db5f6bd341578d4c84f2cd).
% const8008c9251f864aa104aebb0dbb20e2e1cce91d2787fe703a43d59d0a --> OC1=CC(/C(C3=CC=C(OCCN(C)C)C=C3)=C(CC)/C2=CC=CC=C2)=CC=C1
structure_smiles(molecule134,const8008c9251f864aa104aebb0dbb20e2e1cce91d2787fe703a43d59d0a).
% const8008c9251f864aa104aebb0dbb20e2e1cce91d2787fe703a43d59d0a --> OC1=CC(/C(C3=CC=C(OCCN(C)C)C=C3)=C(CC)/C2=CC=CC=C2)=CC=C1
structure_parent_smiles(molecule134,const8008c9251f864aa104aebb0dbb20e2e1cce91d2787fe703a43d59d0a).
% constad5766db0749bfb438fb7ee9a316b77640fae4381a8b8cdc46da8487 --> InChI=1/C26H29NO2/c1-4-25(20-9-6-5-7-10-20)26(22-11-8-12-23(28)19-22)21-13-15-24(16-14-21)29-18-17-27(2)3/h5-16,19,28H,4,17-18H2,1-3H3/b26-25+
structure_inchi(molecule134,constad5766db0749bfb438fb7ee9a316b77640fae4381a8b8cdc46da8487).
% conste15b5290d6c898754234f59e54b771e0afa45ccf5d2bd8e945216bb2 --> ZQZFYGIXNQKOAV-OCEACIFDBC
structure_inchikey(molecule134,conste15b5290d6c898754234f59e54b771e0afa45ccf5d2bd8e945216bb2).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule134,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule134,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule134,rat).
% const81cf773834dd97b90144ff17d4682aea9d6326016d8230c5fedcd63e --> DES Triphenylethylenes
chemclass_erb(molecule134,const81cf773834dd97b90144ff17d4682aea9d6326016d8230c5fedcd63e).
er_rba(molecule134,15.14).
log_er_rba(molecule134,1.18).
mean_er_rba_chemclass(molecule134,2.14).
f1_ring(molecule134,1).
f2_aromaticring(molecule134,1).
f3_phenolicring(molecule134,1).
f4_heteroatom(molecule134,0).
f5_phenol3nphenyl(molecule134,1).
f6_otherkeyfeatures(molecule134,0).
logp(molecule134,5.82).
% constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b --> structure modified v4b
note_nctrer(molecule134,constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b).
number_of_atoms(molecule135,18).
number_of_bonds(molecule135,19).
number_of_atom_lists(molecule135,0).
has_binding_with(atom_135_1,atom_135_2).
first_bound_atom(bond2910,atom_135_1).
second_bound_atom(bond2910,atom_135_2).
single_bond(bond2910).
non_stereo_bond(bond2910).
either_ring_or_chain_topology(bond2910).
unmarked(bond2910).
has_binding_with(atom_135_1,atom_135_9).
first_bound_atom(bond2911,atom_135_1).
second_bound_atom(bond2911,atom_135_9).
single_bond(bond2911).
non_stereo_bond(bond2911).
either_ring_or_chain_topology(bond2911).
unmarked(bond2911).
has_binding_with(atom_135_1,atom_135_16).
first_bound_atom(bond2912,atom_135_1).
second_bound_atom(bond2912,atom_135_16).
single_bond(bond2912).
non_stereo_bond(bond2912).
either_ring_or_chain_topology(bond2912).
unmarked(bond2912).
has_binding_with(atom_135_1,atom_135_18).
first_bound_atom(bond2913,atom_135_1).
second_bound_atom(bond2913,atom_135_18).
single_bond(bond2913).
non_stereo_bond(bond2913).
either_ring_or_chain_topology(bond2913).
unmarked(bond2913).
has_binding_with(atom_135_2,atom_135_3).
first_bound_atom(bond2914,atom_135_2).
second_bound_atom(bond2914,atom_135_3).
single_bond(bond2914).
non_stereo_bond(bond2914).
either_ring_or_chain_topology(bond2914).
unmarked(bond2914).
has_binding_with(atom_135_2,atom_135_7).
first_bound_atom(bond2915,atom_135_2).
second_bound_atom(bond2915,atom_135_7).
double_bond(bond2915).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2915).
either_ring_or_chain_topology(bond2915).
unmarked(bond2915).
has_binding_with(atom_135_3,atom_135_4).
first_bound_atom(bond2916,atom_135_3).
second_bound_atom(bond2916,atom_135_4).
double_bond(bond2916).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2916).
either_ring_or_chain_topology(bond2916).
unmarked(bond2916).
has_binding_with(atom_135_4,atom_135_5).
first_bound_atom(bond2917,atom_135_4).
second_bound_atom(bond2917,atom_135_5).
single_bond(bond2917).
non_stereo_bond(bond2917).
either_ring_or_chain_topology(bond2917).
unmarked(bond2917).
has_binding_with(atom_135_5,atom_135_6).
first_bound_atom(bond2918,atom_135_5).
second_bound_atom(bond2918,atom_135_6).
double_bond(bond2918).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2918).
either_ring_or_chain_topology(bond2918).
unmarked(bond2918).
has_binding_with(atom_135_5,atom_135_8).
first_bound_atom(bond2919,atom_135_5).
second_bound_atom(bond2919,atom_135_8).
single_bond(bond2919).
non_stereo_bond(bond2919).
either_ring_or_chain_topology(bond2919).
unmarked(bond2919).
has_binding_with(atom_135_6,atom_135_7).
first_bound_atom(bond2920,atom_135_6).
second_bound_atom(bond2920,atom_135_7).
single_bond(bond2920).
non_stereo_bond(bond2920).
either_ring_or_chain_topology(bond2920).
unmarked(bond2920).
has_binding_with(atom_135_9,atom_135_10).
first_bound_atom(bond2921,atom_135_9).
second_bound_atom(bond2921,atom_135_10).
double_bond(bond2921).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2921).
either_ring_or_chain_topology(bond2921).
unmarked(bond2921).
has_binding_with(atom_135_9,atom_135_14).
first_bound_atom(bond2922,atom_135_9).
second_bound_atom(bond2922,atom_135_14).
single_bond(bond2922).
non_stereo_bond(bond2922).
either_ring_or_chain_topology(bond2922).
unmarked(bond2922).
has_binding_with(atom_135_10,atom_135_11).
first_bound_atom(bond2923,atom_135_10).
second_bound_atom(bond2923,atom_135_11).
single_bond(bond2923).
non_stereo_bond(bond2923).
either_ring_or_chain_topology(bond2923).
unmarked(bond2923).
has_binding_with(atom_135_11,atom_135_12).
first_bound_atom(bond2924,atom_135_11).
second_bound_atom(bond2924,atom_135_12).
double_bond(bond2924).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2924).
either_ring_or_chain_topology(bond2924).
unmarked(bond2924).
has_binding_with(atom_135_12,atom_135_13).
first_bound_atom(bond2925,atom_135_12).
second_bound_atom(bond2925,atom_135_13).
single_bond(bond2925).
non_stereo_bond(bond2925).
either_ring_or_chain_topology(bond2925).
unmarked(bond2925).
has_binding_with(atom_135_12,atom_135_15).
first_bound_atom(bond2926,atom_135_12).
second_bound_atom(bond2926,atom_135_15).
single_bond(bond2926).
non_stereo_bond(bond2926).
either_ring_or_chain_topology(bond2926).
unmarked(bond2926).
has_binding_with(atom_135_13,atom_135_14).
first_bound_atom(bond2927,atom_135_13).
second_bound_atom(bond2927,atom_135_14).
double_bond(bond2927).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2927).
either_ring_or_chain_topology(bond2927).
unmarked(bond2927).
has_binding_with(atom_135_16,atom_135_17).
first_bound_atom(bond2928,atom_135_16).
second_bound_atom(bond2928,atom_135_17).
single_bond(bond2928).
non_stereo_bond(bond2928).
either_ring_or_chain_topology(bond2928).
unmarked(bond2928).
is_atom(atom_135_1).
atom_number(molecule135,atom_135_1,1).
atom_coordinate_x(atom_135_1,1.3313).
atom_coordinate_y(atom_135_1,-5.3180).
atom_coordinate_z(atom_135_1,0.0000).
atom_symbol(atom_135_1,c).
mass_difference(atom_135_1,0).
charge(atom_135_1,0).
atom_atom_mapping_number(atom_135_1,0).
is_atom(atom_135_2).
atom_number(molecule135,atom_135_2,2).
atom_coordinate_x(atom_135_2,1.3313).
atom_coordinate_y(atom_135_2,-3.9867).
atom_coordinate_z(atom_135_2,0.0000).
atom_symbol(atom_135_2,c).
mass_difference(atom_135_2,0).
charge(atom_135_2,0).
atom_atom_mapping_number(atom_135_2,0).
is_atom(atom_135_3).
atom_number(molecule135,atom_135_3,3).
atom_coordinate_x(atom_135_3,0.1756).
atom_coordinate_y(atom_135_3,-3.3283).
atom_coordinate_z(atom_135_3,0.0000).
atom_symbol(atom_135_3,c).
mass_difference(atom_135_3,0).
charge(atom_135_3,0).
atom_atom_mapping_number(atom_135_3,0).
is_atom(atom_135_4).
atom_number(molecule135,atom_135_4,4).
atom_coordinate_x(atom_135_4,0.1756).
atom_coordinate_y(atom_135_4,-1.9970).
atom_coordinate_z(atom_135_4,0.0000).
atom_symbol(atom_135_4,c).
mass_difference(atom_135_4,0).
charge(atom_135_4,0).
atom_atom_mapping_number(atom_135_4,0).
is_atom(atom_135_5).
atom_number(molecule135,atom_135_5,5).
atom_coordinate_x(atom_135_5,1.3313).
atom_coordinate_y(atom_135_5,-1.3313).
atom_coordinate_z(atom_135_5,0.0000).
atom_symbol(atom_135_5,c).
mass_difference(atom_135_5,0).
charge(atom_135_5,0).
atom_atom_mapping_number(atom_135_5,0).
is_atom(atom_135_6).
atom_number(molecule135,atom_135_6,6).
atom_coordinate_x(atom_135_6,2.4798).
atom_coordinate_y(atom_135_6,-1.9970).
atom_coordinate_z(atom_135_6,0.0000).
atom_symbol(atom_135_6,c).
mass_difference(atom_135_6,0).
charge(atom_135_6,0).
atom_atom_mapping_number(atom_135_6,0).
is_atom(atom_135_7).
atom_number(molecule135,atom_135_7,7).
atom_coordinate_x(atom_135_7,2.4798).
atom_coordinate_y(atom_135_7,-3.3283).
atom_coordinate_z(atom_135_7,0.0000).
atom_symbol(atom_135_7,c).
mass_difference(atom_135_7,0).
charge(atom_135_7,0).
atom_atom_mapping_number(atom_135_7,0).
is_atom(atom_135_8).
atom_number(molecule135,atom_135_8,8).
atom_coordinate_x(atom_135_8,1.3313).
atom_coordinate_y(atom_135_8,0.0000).
atom_coordinate_z(atom_135_8,0.0000).
atom_symbol(atom_135_8,o).
mass_difference(atom_135_8,0).
charge(atom_135_8,0).
atom_atom_mapping_number(atom_135_8,0).
is_atom(atom_135_9).
atom_number(molecule135,atom_135_9,9).
atom_coordinate_x(atom_135_9,2.6627).
atom_coordinate_y(atom_135_9,-5.3180).
atom_coordinate_z(atom_135_9,0.0000).
atom_symbol(atom_135_9,c).
mass_difference(atom_135_9,0).
charge(atom_135_9,0).
atom_atom_mapping_number(atom_135_9,0).
is_atom(atom_135_10).
atom_number(molecule135,atom_135_10,10).
atom_coordinate_x(atom_135_10,3.3283).
atom_coordinate_y(atom_135_10,-4.1696).
atom_coordinate_z(atom_135_10,0.0000).
atom_symbol(atom_135_10,c).
mass_difference(atom_135_10,0).
charge(atom_135_10,0).
atom_atom_mapping_number(atom_135_10,0).
is_atom(atom_135_11).
atom_number(molecule135,atom_135_11,11).
atom_coordinate_x(atom_135_11,4.6524).
atom_coordinate_y(atom_135_11,-4.1696).
atom_coordinate_z(atom_135_11,0.0000).
atom_symbol(atom_135_11,c).
mass_difference(atom_135_11,0).
charge(atom_135_11,0).
atom_atom_mapping_number(atom_135_11,0).
is_atom(atom_135_12).
atom_number(molecule135,atom_135_12,12).
atom_coordinate_x(atom_135_12,5.3180).
atom_coordinate_y(atom_135_12,-5.3180).
atom_coordinate_z(atom_135_12,0.0000).
atom_symbol(atom_135_12,c).
mass_difference(atom_135_12,0).
charge(atom_135_12,0).
atom_atom_mapping_number(atom_135_12,0).
is_atom(atom_135_13).
atom_number(molecule135,atom_135_13,13).
atom_coordinate_x(atom_135_13,4.6524).
atom_coordinate_y(atom_135_13,-6.4738).
atom_coordinate_z(atom_135_13,0.0000).
atom_symbol(atom_135_13,c).
mass_difference(atom_135_13,0).
charge(atom_135_13,0).
atom_atom_mapping_number(atom_135_13,0).
is_atom(atom_135_14).
atom_number(molecule135,atom_135_14,14).
atom_coordinate_x(atom_135_14,3.3283).
atom_coordinate_y(atom_135_14,-6.4738).
atom_coordinate_z(atom_135_14,0.0000).
atom_symbol(atom_135_14,c).
mass_difference(atom_135_14,0).
charge(atom_135_14,0).
atom_atom_mapping_number(atom_135_14,0).
is_atom(atom_135_15).
atom_number(molecule135,atom_135_15,15).
atom_coordinate_x(atom_135_15,6.6494).
atom_coordinate_y(atom_135_15,-5.3180).
atom_coordinate_z(atom_135_15,0.0000).
atom_symbol(atom_135_15,o).
mass_difference(atom_135_15,0).
charge(atom_135_15,0).
atom_atom_mapping_number(atom_135_15,0).
is_atom(atom_135_16).
atom_number(molecule135,atom_135_16,16).
atom_coordinate_x(atom_135_16,1.3313).
atom_coordinate_y(atom_135_16,-6.6494).
atom_coordinate_z(atom_135_16,0.0000).
atom_symbol(atom_135_16,c).
mass_difference(atom_135_16,0).
charge(atom_135_16,0).
atom_atom_mapping_number(atom_135_16,0).
is_atom(atom_135_17).
atom_number(molecule135,atom_135_17,17).
atom_coordinate_x(atom_135_17,0.1756).
atom_coordinate_y(atom_135_17,-7.3150).
atom_coordinate_z(atom_135_17,0.0000).
atom_symbol(atom_135_17,c).
mass_difference(atom_135_17,0).
charge(atom_135_17,0).
atom_atom_mapping_number(atom_135_17,0).
is_atom(atom_135_18).
atom_number(molecule135,atom_135_18,18).
atom_coordinate_x(atom_135_18,0.0000).
atom_coordinate_y(atom_135_18,-5.3180).
atom_coordinate_z(atom_135_18,0.0000).
atom_symbol(atom_135_18,c).
mass_difference(atom_135_18,0).
charge(atom_135_18,0).
atom_atom_mapping_number(atom_135_18,0).
dsstox_rid(molecule135,22442).
dsstox_cid(molecule135,2442).
dsstox_generic_sid(molecule135,22442).
% const8eb1b2d7e310242b0d89247018438dab90335148f8be8a7ed3c7e867 --> 135_NCTRER_v4b
dsstox_fileid(molecule135,const8eb1b2d7e310242b0d89247018438dab90335148f8be8a7ed3c7e867).
structure_formula(molecule135,c16h18o2).
structure_molecularweight(molecule135,242.3129).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule135,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule135,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule135,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constbad4e6e60d7db74e8c60b1f9e78343aa511fb98ed90f2dea86408859 --> bisphenol B
testsubstance_chemicalname(molecule135,constbad4e6e60d7db74e8c60b1f9e78343aa511fb98ed90f2dea86408859).
% const1f25961389781fb57ada04fbc88334fff097f364f060fae599f28230 --> 77-40-7
testsubstance_casrn(molecule135,const1f25961389781fb57ada04fbc88334fff097f364f060fae599f28230).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule135,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const62b2bd1842011ed5f1cff91be047ed676ade7da5cff75558134c163f --> 4,4'-butane-2,2-diyldiphenol
structure_chemicalname_iupac(molecule135,const62b2bd1842011ed5f1cff91be047ed676ade7da5cff75558134c163f).
% constc83420f8a6855e3218038f9526d2e858a3907f33566baba80a91ff64 --> C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(CC)C
structure_smiles(molecule135,constc83420f8a6855e3218038f9526d2e858a3907f33566baba80a91ff64).
% constc83420f8a6855e3218038f9526d2e858a3907f33566baba80a91ff64 --> C(C1C=CC(=CC=1)O)(C2=CC=C(C=C2)O)(CC)C
structure_parent_smiles(molecule135,constc83420f8a6855e3218038f9526d2e858a3907f33566baba80a91ff64).
% const41e9394cec8e4bc622e80e6ee7345b5e8cb080d3aab343c3c2f26091 --> InChI=1/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
structure_inchi(molecule135,const41e9394cec8e4bc622e80e6ee7345b5e8cb080d3aab343c3c2f26091).
% const0dada5faa6c784cce8579e144049a9b6f3e5cb8de2a188511acc5489 --> HTVITOHKHWFJKO-UHFFFAOYAH
structure_inchikey(molecule135,const0dada5faa6c784cce8579e144049a9b6f3e5cb8de2a188511acc5489).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule135,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule135,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule135,rat).
% const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162 --> Diphenylmethanes Diphenolalkanes
chemclass_erb(molecule135,const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162).
er_rba(molecule135,0.0851).
log_er_rba(molecule135,-1.07).
mean_er_rba_chemclass(molecule135,0.0087).
f1_ring(molecule135,1).
f2_aromaticring(molecule135,1).
f3_phenolicring(molecule135,1).
f4_heteroatom(molecule135,0).
f5_phenol3nphenyl(molecule135,1).
f6_otherkeyfeatures(molecule135,0).
logp(molecule135,4.13).
number_of_atoms(molecule136,42).
number_of_bonds(molecule136,43).
number_of_atom_lists(molecule136,0).
has_binding_with(atom_136_1,atom_136_2).
first_bound_atom(bond2929,atom_136_1).
second_bound_atom(bond2929,atom_136_2).
single_bond(bond2929).
non_stereo_bond(bond2929).
either_ring_or_chain_topology(bond2929).
unmarked(bond2929).
has_binding_with(atom_136_2,atom_136_3).
first_bound_atom(bond2930,atom_136_2).
second_bound_atom(bond2930,atom_136_3).
single_bond(bond2930).
non_stereo_bond(bond2930).
either_ring_or_chain_topology(bond2930).
unmarked(bond2930).
has_binding_with(atom_136_2,atom_136_4).
first_bound_atom(bond2931,atom_136_2).
second_bound_atom(bond2931,atom_136_4).
single_bond(bond2931).
non_stereo_bond(bond2931).
either_ring_or_chain_topology(bond2931).
unmarked(bond2931).
has_binding_with(atom_136_4,atom_136_5).
first_bound_atom(bond2932,atom_136_4).
second_bound_atom(bond2932,atom_136_5).
single_bond(bond2932).
non_stereo_bond(bond2932).
either_ring_or_chain_topology(bond2932).
unmarked(bond2932).
has_binding_with(atom_136_5,atom_136_6).
first_bound_atom(bond2933,atom_136_5).
second_bound_atom(bond2933,atom_136_6).
single_bond(bond2933).
non_stereo_bond(bond2933).
either_ring_or_chain_topology(bond2933).
unmarked(bond2933).
has_binding_with(atom_136_6,atom_136_7).
first_bound_atom(bond2934,atom_136_6).
second_bound_atom(bond2934,atom_136_7).
single_bond(bond2934).
non_stereo_bond(bond2934).
either_ring_or_chain_topology(bond2934).
unmarked(bond2934).
has_binding_with(atom_136_7,atom_136_8).
first_bound_atom(bond2935,atom_136_7).
second_bound_atom(bond2935,atom_136_8).
single_bond(bond2935).
non_stereo_bond(bond2935).
either_ring_or_chain_topology(bond2935).
unmarked(bond2935).
has_binding_with(atom_136_7,atom_136_12).
first_bound_atom(bond2936,atom_136_7).
second_bound_atom(bond2936,atom_136_12).
double_bond(bond2936).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2936).
either_ring_or_chain_topology(bond2936).
unmarked(bond2936).
has_binding_with(atom_136_8,atom_136_9).
first_bound_atom(bond2937,atom_136_8).
second_bound_atom(bond2937,atom_136_9).
double_bond(bond2937).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2937).
either_ring_or_chain_topology(bond2937).
unmarked(bond2937).
has_binding_with(atom_136_9,atom_136_10).
first_bound_atom(bond2938,atom_136_9).
second_bound_atom(bond2938,atom_136_10).
single_bond(bond2938).
non_stereo_bond(bond2938).
either_ring_or_chain_topology(bond2938).
unmarked(bond2938).
has_binding_with(atom_136_10,atom_136_11).
first_bound_atom(bond2939,atom_136_10).
second_bound_atom(bond2939,atom_136_11).
double_bond(bond2939).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2939).
either_ring_or_chain_topology(bond2939).
unmarked(bond2939).
has_binding_with(atom_136_10,atom_136_13).
first_bound_atom(bond2940,atom_136_10).
second_bound_atom(bond2940,atom_136_13).
single_bond(bond2940).
non_stereo_bond(bond2940).
either_ring_or_chain_topology(bond2940).
unmarked(bond2940).
has_binding_with(atom_136_11,atom_136_12).
first_bound_atom(bond2941,atom_136_11).
second_bound_atom(bond2941,atom_136_12).
single_bond(bond2941).
non_stereo_bond(bond2941).
either_ring_or_chain_topology(bond2941).
unmarked(bond2941).
has_binding_with(atom_136_13,atom_136_14).
first_bound_atom(bond2942,atom_136_13).
second_bound_atom(bond2942,atom_136_14).
double_bond(bond2942).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2942).
either_ring_or_chain_topology(bond2942).
unmarked(bond2942).
has_binding_with(atom_136_13,atom_136_24).
first_bound_atom(bond2943,atom_136_13).
second_bound_atom(bond2943,atom_136_24).
single_bond(bond2943).
non_stereo_bond(bond2943).
either_ring_or_chain_topology(bond2943).
unmarked(bond2943).
has_binding_with(atom_136_14,atom_136_15).
first_bound_atom(bond2944,atom_136_14).
second_bound_atom(bond2944,atom_136_15).
single_bond(bond2944).
non_stereo_bond(bond2944).
either_ring_or_chain_topology(bond2944).
unmarked(bond2944).
has_binding_with(atom_136_14,atom_136_18).
first_bound_atom(bond2945,atom_136_14).
second_bound_atom(bond2945,atom_136_18).
single_bond(bond2945).
non_stereo_bond(bond2945).
either_ring_or_chain_topology(bond2945).
unmarked(bond2945).
has_binding_with(atom_136_15,atom_136_16).
first_bound_atom(bond2946,atom_136_15).
second_bound_atom(bond2946,atom_136_16).
single_bond(bond2946).
non_stereo_bond(bond2946).
either_ring_or_chain_topology(bond2946).
unmarked(bond2946).
has_binding_with(atom_136_16,atom_136_17).
first_bound_atom(bond2947,atom_136_16).
second_bound_atom(bond2947,atom_136_17).
single_bond(bond2947).
non_stereo_bond(bond2947).
either_ring_or_chain_topology(bond2947).
unmarked(bond2947).
has_binding_with(atom_136_18,atom_136_19).
first_bound_atom(bond2948,atom_136_18).
second_bound_atom(bond2948,atom_136_19).
double_bond(bond2948).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2948).
either_ring_or_chain_topology(bond2948).
unmarked(bond2948).
has_binding_with(atom_136_18,atom_136_23).
first_bound_atom(bond2949,atom_136_18).
second_bound_atom(bond2949,atom_136_23).
single_bond(bond2949).
non_stereo_bond(bond2949).
either_ring_or_chain_topology(bond2949).
unmarked(bond2949).
has_binding_with(atom_136_19,atom_136_20).
first_bound_atom(bond2950,atom_136_19).
second_bound_atom(bond2950,atom_136_20).
single_bond(bond2950).
non_stereo_bond(bond2950).
either_ring_or_chain_topology(bond2950).
unmarked(bond2950).
has_binding_with(atom_136_20,atom_136_21).
first_bound_atom(bond2951,atom_136_20).
second_bound_atom(bond2951,atom_136_21).
double_bond(bond2951).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2951).
either_ring_or_chain_topology(bond2951).
unmarked(bond2951).
has_binding_with(atom_136_21,atom_136_22).
first_bound_atom(bond2952,atom_136_21).
second_bound_atom(bond2952,atom_136_22).
single_bond(bond2952).
non_stereo_bond(bond2952).
either_ring_or_chain_topology(bond2952).
unmarked(bond2952).
has_binding_with(atom_136_22,atom_136_23).
first_bound_atom(bond2953,atom_136_22).
second_bound_atom(bond2953,atom_136_23).
double_bond(bond2953).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2953).
either_ring_or_chain_topology(bond2953).
unmarked(bond2953).
has_binding_with(atom_136_24,atom_136_25).
first_bound_atom(bond2954,atom_136_24).
second_bound_atom(bond2954,atom_136_25).
double_bond(bond2954).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2954).
either_ring_or_chain_topology(bond2954).
unmarked(bond2954).
has_binding_with(atom_136_24,atom_136_29).
first_bound_atom(bond2955,atom_136_24).
second_bound_atom(bond2955,atom_136_29).
single_bond(bond2955).
non_stereo_bond(bond2955).
either_ring_or_chain_topology(bond2955).
unmarked(bond2955).
has_binding_with(atom_136_25,atom_136_26).
first_bound_atom(bond2956,atom_136_25).
second_bound_atom(bond2956,atom_136_26).
single_bond(bond2956).
non_stereo_bond(bond2956).
either_ring_or_chain_topology(bond2956).
unmarked(bond2956).
has_binding_with(atom_136_26,atom_136_27).
first_bound_atom(bond2957,atom_136_26).
second_bound_atom(bond2957,atom_136_27).
double_bond(bond2957).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2957).
either_ring_or_chain_topology(bond2957).
unmarked(bond2957).
has_binding_with(atom_136_27,atom_136_28).
first_bound_atom(bond2958,atom_136_27).
second_bound_atom(bond2958,atom_136_28).
single_bond(bond2958).
non_stereo_bond(bond2958).
either_ring_or_chain_topology(bond2958).
unmarked(bond2958).
has_binding_with(atom_136_28,atom_136_29).
first_bound_atom(bond2959,atom_136_28).
second_bound_atom(bond2959,atom_136_29).
double_bond(bond2959).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2959).
either_ring_or_chain_topology(bond2959).
unmarked(bond2959).
has_binding_with(atom_136_30,atom_136_31).
first_bound_atom(bond2960,atom_136_30).
second_bound_atom(bond2960,atom_136_31).
single_bond(bond2960).
non_stereo_bond(bond2960).
either_ring_or_chain_topology(bond2960).
unmarked(bond2960).
has_binding_with(atom_136_30,atom_136_37).
first_bound_atom(bond2961,atom_136_30).
second_bound_atom(bond2961,atom_136_37).
double_bond(bond2961).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2961).
either_ring_or_chain_topology(bond2961).
unmarked(bond2961).
has_binding_with(atom_136_30,atom_136_38).
first_bound_atom(bond2962,atom_136_30).
second_bound_atom(bond2962,atom_136_38).
single_bond(bond2962).
non_stereo_bond(bond2962).
either_ring_or_chain_topology(bond2962).
unmarked(bond2962).
has_binding_with(atom_136_31,atom_136_32).
first_bound_atom(bond2963,atom_136_31).
second_bound_atom(bond2963,atom_136_32).
single_bond(bond2963).
non_stereo_bond(bond2963).
either_ring_or_chain_topology(bond2963).
unmarked(bond2963).
has_binding_with(atom_136_32,atom_136_33).
first_bound_atom(bond2964,atom_136_32).
second_bound_atom(bond2964,atom_136_33).
single_bond(bond2964).
non_stereo_bond(bond2964).
either_ring_or_chain_topology(bond2964).
unmarked(bond2964).
has_binding_with(atom_136_32,atom_136_34).
first_bound_atom(bond2965,atom_136_32).
second_bound_atom(bond2965,atom_136_34).
single_bond(bond2965).
non_stereo_bond(bond2965).
either_ring_or_chain_topology(bond2965).
unmarked(bond2965).
has_binding_with(atom_136_32,atom_136_35).
first_bound_atom(bond2966,atom_136_32).
second_bound_atom(bond2966,atom_136_35).
single_bond(bond2966).
non_stereo_bond(bond2966).
either_ring_or_chain_topology(bond2966).
unmarked(bond2966).
has_binding_with(atom_136_34,atom_136_39).
first_bound_atom(bond2967,atom_136_34).
second_bound_atom(bond2967,atom_136_39).
double_bond(bond2967).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2967).
either_ring_or_chain_topology(bond2967).
unmarked(bond2967).
has_binding_with(atom_136_34,atom_136_40).
first_bound_atom(bond2968,atom_136_34).
second_bound_atom(bond2968,atom_136_40).
single_bond(bond2968).
non_stereo_bond(bond2968).
either_ring_or_chain_topology(bond2968).
unmarked(bond2968).
has_binding_with(atom_136_35,atom_136_36).
first_bound_atom(bond2969,atom_136_35).
second_bound_atom(bond2969,atom_136_36).
single_bond(bond2969).
non_stereo_bond(bond2969).
either_ring_or_chain_topology(bond2969).
unmarked(bond2969).
has_binding_with(atom_136_36,atom_136_41).
first_bound_atom(bond2970,atom_136_36).
second_bound_atom(bond2970,atom_136_41).
double_bond(bond2970).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2970).
either_ring_or_chain_topology(bond2970).
unmarked(bond2970).
has_binding_with(atom_136_36,atom_136_42).
first_bound_atom(bond2971,atom_136_36).
second_bound_atom(bond2971,atom_136_42).
single_bond(bond2971).
non_stereo_bond(bond2971).
either_ring_or_chain_topology(bond2971).
unmarked(bond2971).
is_atom(atom_136_1).
atom_number(molecule136,atom_136_1,1).
atom_coordinate_x(atom_136_1,0.0000).
atom_coordinate_y(atom_136_1,-8.0600).
atom_coordinate_z(atom_136_1,0.0000).
atom_symbol(atom_136_1,c).
mass_difference(atom_136_1,0).
charge(atom_136_1,0).
atom_atom_mapping_number(atom_136_1,0).
is_atom(atom_136_2).
atom_number(molecule136,atom_136_2,2).
atom_coordinate_x(atom_136_2,0.6717).
atom_coordinate_y(atom_136_2,-6.9197).
atom_coordinate_z(atom_136_2,0.0000).
atom_symbol(atom_136_2,n).
mass_difference(atom_136_2,0).
charge(atom_136_2,0).
atom_atom_mapping_number(atom_136_2,0).
is_atom(atom_136_3).
atom_number(molecule136,atom_136_3,3).
atom_coordinate_x(atom_136_3,0.0000).
atom_coordinate_y(atom_136_3,-5.7638).
atom_coordinate_z(atom_136_3,0.0000).
atom_symbol(atom_136_3,c).
mass_difference(atom_136_3,0).
charge(atom_136_3,0).
atom_atom_mapping_number(atom_136_3,0).
is_atom(atom_136_4).
atom_number(molecule136,atom_136_4,4).
atom_coordinate_x(atom_136_4,1.9994).
atom_coordinate_y(atom_136_4,-6.9197).
atom_coordinate_z(atom_136_4,0.0000).
atom_symbol(atom_136_4,c).
mass_difference(atom_136_4,0).
charge(atom_136_4,0).
atom_atom_mapping_number(atom_136_4,0).
is_atom(atom_136_5).
atom_number(molecule136,atom_136_5,5).
atom_coordinate_x(atom_136_5,2.6554).
atom_coordinate_y(atom_136_5,-8.0600).
atom_coordinate_z(atom_136_5,0.0000).
atom_symbol(atom_136_5,c).
mass_difference(atom_136_5,0).
charge(atom_136_5,0).
atom_atom_mapping_number(atom_136_5,0).
is_atom(atom_136_6).
atom_number(molecule136,atom_136_6,6).
atom_coordinate_x(atom_136_6,3.9831).
atom_coordinate_y(atom_136_6,-8.0600).
atom_coordinate_z(atom_136_6,0.0000).
atom_symbol(atom_136_6,o).
mass_difference(atom_136_6,0).
charge(atom_136_6,0).
atom_atom_mapping_number(atom_136_6,0).
is_atom(atom_136_7).
atom_number(molecule136,atom_136_7,7).
atom_coordinate_x(atom_136_7,4.6548).
atom_coordinate_y(atom_136_7,-6.9197).
atom_coordinate_z(atom_136_7,0.0000).
atom_symbol(atom_136_7,c).
mass_difference(atom_136_7,0).
charge(atom_136_7,0).
atom_atom_mapping_number(atom_136_7,0).
is_atom(atom_136_8).
atom_number(molecule136,atom_136_8,8).
atom_coordinate_x(atom_136_8,3.9831).
atom_coordinate_y(atom_136_8,-5.7638).
atom_coordinate_z(atom_136_8,0.0000).
atom_symbol(atom_136_8,c).
mass_difference(atom_136_8,0).
charge(atom_136_8,0).
atom_atom_mapping_number(atom_136_8,0).
is_atom(atom_136_9).
atom_number(molecule136,atom_136_9,9).
atom_coordinate_x(atom_136_9,4.6548).
atom_coordinate_y(atom_136_9,-4.6080).
atom_coordinate_z(atom_136_9,0.0000).
atom_symbol(atom_136_9,c).
mass_difference(atom_136_9,0).
charge(atom_136_9,0).
atom_atom_mapping_number(atom_136_9,0).
is_atom(atom_136_10).
atom_number(molecule136,atom_136_10,10).
atom_coordinate_x(atom_136_10,5.9825).
atom_coordinate_y(atom_136_10,-4.6080).
atom_coordinate_z(atom_136_10,0.0000).
atom_symbol(atom_136_10,c).
mass_difference(atom_136_10,0).
charge(atom_136_10,0).
atom_atom_mapping_number(atom_136_10,0).
is_atom(atom_136_11).
atom_number(molecule136,atom_136_11,11).
atom_coordinate_x(atom_136_11,6.6542).
atom_coordinate_y(atom_136_11,-5.7638).
atom_coordinate_z(atom_136_11,0.0000).
atom_symbol(atom_136_11,c).
mass_difference(atom_136_11,0).
charge(atom_136_11,0).
atom_atom_mapping_number(atom_136_11,0).
is_atom(atom_136_12).
atom_number(molecule136,atom_136_12,12).
atom_coordinate_x(atom_136_12,5.9825).
atom_coordinate_y(atom_136_12,-6.9197).
atom_coordinate_z(atom_136_12,0.0000).
atom_symbol(atom_136_12,c).
mass_difference(atom_136_12,0).
charge(atom_136_12,0).
atom_atom_mapping_number(atom_136_12,0).
is_atom(atom_136_13).
atom_number(molecule136,atom_136_13,13).
atom_coordinate_x(atom_136_13,6.6542).
atom_coordinate_y(atom_136_13,-3.4521).
atom_coordinate_z(atom_136_13,0.0000).
atom_symbol(atom_136_13,c).
mass_difference(atom_136_13,0).
charge(atom_136_13,0).
atom_atom_mapping_number(atom_136_13,0).
is_atom(atom_136_14).
atom_number(molecule136,atom_136_14,14).
atom_coordinate_x(atom_136_14,7.9819).
atom_coordinate_y(atom_136_14,-3.4521).
atom_coordinate_z(atom_136_14,0.0000).
atom_symbol(atom_136_14,c).
mass_difference(atom_136_14,0).
charge(atom_136_14,0).
atom_atom_mapping_number(atom_136_14,0).
is_atom(atom_136_15).
atom_number(molecule136,atom_136_15,15).
atom_coordinate_x(atom_136_15,8.6380).
atom_coordinate_y(atom_136_15,-2.3118).
atom_coordinate_z(atom_136_15,0.0000).
atom_symbol(atom_136_15,c).
mass_difference(atom_136_15,0).
charge(atom_136_15,0).
atom_atom_mapping_number(atom_136_15,0).
is_atom(atom_136_16).
atom_number(molecule136,atom_136_16,16).
atom_coordinate_x(atom_136_16,9.9657).
atom_coordinate_y(atom_136_16,-2.3118).
atom_coordinate_z(atom_136_16,0.0000).
atom_symbol(atom_136_16,c).
mass_difference(atom_136_16,0).
charge(atom_136_16,0).
atom_atom_mapping_number(atom_136_16,0).
is_atom(atom_136_17).
atom_number(molecule136,atom_136_17,17).
atom_coordinate_x(atom_136_17,10.6373).
atom_coordinate_y(atom_136_17,-3.4521).
atom_coordinate_z(atom_136_17,0.0000).
atom_symbol(atom_136_17,cl).
mass_difference(atom_136_17,0).
charge(atom_136_17,0).
atom_atom_mapping_number(atom_136_17,0).
is_atom(atom_136_18).
atom_number(molecule136,atom_136_18,18).
atom_coordinate_x(atom_136_18,8.6380).
atom_coordinate_y(atom_136_18,-4.6080).
atom_coordinate_z(atom_136_18,0.0000).
atom_symbol(atom_136_18,c).
mass_difference(atom_136_18,0).
charge(atom_136_18,0).
atom_atom_mapping_number(atom_136_18,0).
is_atom(atom_136_19).
atom_number(molecule136,atom_136_19,19).
atom_coordinate_x(atom_136_19,9.9657).
atom_coordinate_y(atom_136_19,-4.6080).
atom_coordinate_z(atom_136_19,0.0000).
atom_symbol(atom_136_19,c).
mass_difference(atom_136_19,0).
charge(atom_136_19,0).
atom_atom_mapping_number(atom_136_19,0).
is_atom(atom_136_20).
atom_number(molecule136,atom_136_20,20).
atom_coordinate_x(atom_136_20,10.6373).
atom_coordinate_y(atom_136_20,-5.7638).
atom_coordinate_z(atom_136_20,0.0000).
atom_symbol(atom_136_20,c).
mass_difference(atom_136_20,0).
charge(atom_136_20,0).
atom_atom_mapping_number(atom_136_20,0).
is_atom(atom_136_21).
atom_number(molecule136,atom_136_21,21).
atom_coordinate_x(atom_136_21,9.9657).
atom_coordinate_y(atom_136_21,-6.9197).
atom_coordinate_z(atom_136_21,0.0000).
atom_symbol(atom_136_21,c).
mass_difference(atom_136_21,0).
charge(atom_136_21,0).
atom_atom_mapping_number(atom_136_21,0).
is_atom(atom_136_22).
atom_number(molecule136,atom_136_22,22).
atom_coordinate_x(atom_136_22,8.6380).
atom_coordinate_y(atom_136_22,-6.9197).
atom_coordinate_z(atom_136_22,0.0000).
atom_symbol(atom_136_22,c).
mass_difference(atom_136_22,0).
charge(atom_136_22,0).
atom_atom_mapping_number(atom_136_22,0).
is_atom(atom_136_23).
atom_number(molecule136,atom_136_23,23).
atom_coordinate_x(atom_136_23,7.9819).
atom_coordinate_y(atom_136_23,-5.7638).
atom_coordinate_z(atom_136_23,0.0000).
atom_symbol(atom_136_23,c).
mass_difference(atom_136_23,0).
charge(atom_136_23,0).
atom_atom_mapping_number(atom_136_23,0).
is_atom(atom_136_24).
atom_number(molecule136,atom_136_24,24).
atom_coordinate_x(atom_136_24,5.9825).
atom_coordinate_y(atom_136_24,-2.3118).
atom_coordinate_z(atom_136_24,0.0000).
atom_symbol(atom_136_24,c).
mass_difference(atom_136_24,0).
charge(atom_136_24,0).
atom_atom_mapping_number(atom_136_24,0).
is_atom(atom_136_25).
atom_number(molecule136,atom_136_25,25).
atom_coordinate_x(atom_136_25,4.6548).
atom_coordinate_y(atom_136_25,-2.3118).
atom_coordinate_z(atom_136_25,0.0000).
atom_symbol(atom_136_25,c).
mass_difference(atom_136_25,0).
charge(atom_136_25,0).
atom_atom_mapping_number(atom_136_25,0).
is_atom(atom_136_26).
atom_number(molecule136,atom_136_26,26).
atom_coordinate_x(atom_136_26,3.9831).
atom_coordinate_y(atom_136_26,-1.1559).
atom_coordinate_z(atom_136_26,0.0000).
atom_symbol(atom_136_26,c).
mass_difference(atom_136_26,0).
charge(atom_136_26,0).
atom_atom_mapping_number(atom_136_26,0).
is_atom(atom_136_27).
atom_number(molecule136,atom_136_27,27).
atom_coordinate_x(atom_136_27,4.6548).
atom_coordinate_y(atom_136_27,0.0000).
atom_coordinate_z(atom_136_27,0.0000).
atom_symbol(atom_136_27,c).
mass_difference(atom_136_27,0).
charge(atom_136_27,0).
atom_atom_mapping_number(atom_136_27,0).
is_atom(atom_136_28).
atom_number(molecule136,atom_136_28,28).
atom_coordinate_x(atom_136_28,5.9825).
atom_coordinate_y(atom_136_28,0.0000).
atom_coordinate_z(atom_136_28,0.0000).
atom_symbol(atom_136_28,c).
mass_difference(atom_136_28,0).
charge(atom_136_28,0).
atom_atom_mapping_number(atom_136_28,0).
is_atom(atom_136_29).
atom_number(molecule136,atom_136_29,29).
atom_coordinate_x(atom_136_29,6.6542).
atom_coordinate_y(atom_136_29,-1.1559).
atom_coordinate_z(atom_136_29,0.0000).
atom_symbol(atom_136_29,c).
mass_difference(atom_136_29,0).
charge(atom_136_29,0).
atom_atom_mapping_number(atom_136_29,0).
is_atom(atom_136_30).
atom_number(molecule136,atom_136_30,30).
atom_coordinate_x(atom_136_30,14.2925).
atom_coordinate_y(atom_136_30,-12.9335).
atom_coordinate_z(atom_136_30,0.0000).
atom_symbol(atom_136_30,c).
mass_difference(atom_136_30,0).
charge(atom_136_30,0).
atom_atom_mapping_number(atom_136_30,0).
is_atom(atom_136_31).
atom_number(molecule136,atom_136_31,31).
atom_coordinate_x(atom_136_31,13.6208).
atom_coordinate_y(atom_136_31,-11.7776).
atom_coordinate_z(atom_136_31,0.0000).
atom_symbol(atom_136_31,c).
mass_difference(atom_136_31,0).
charge(atom_136_31,0).
atom_atom_mapping_number(atom_136_31,0).
is_atom(atom_136_32).
atom_number(molecule136,atom_136_32,32).
atom_coordinate_x(atom_136_32,12.2931).
atom_coordinate_y(atom_136_32,-11.7776).
atom_coordinate_z(atom_136_32,0.0000).
atom_symbol(atom_136_32,c).
mass_difference(atom_136_32,0).
charge(atom_136_32,0).
atom_atom_mapping_number(atom_136_32,0).
is_atom(atom_136_33).
atom_number(molecule136,atom_136_33,33).
atom_coordinate_x(atom_136_33,10.9654).
atom_coordinate_y(atom_136_33,-11.7776).
atom_coordinate_z(atom_136_33,0.0000).
atom_symbol(atom_136_33,o).
mass_difference(atom_136_33,0).
charge(atom_136_33,0).
atom_atom_mapping_number(atom_136_33,0).
is_atom(atom_136_34).
atom_number(molecule136,atom_136_34,34).
atom_coordinate_x(atom_136_34,12.2931).
atom_coordinate_y(atom_136_34,-10.4499).
atom_coordinate_z(atom_136_34,0.0000).
atom_symbol(atom_136_34,c).
mass_difference(atom_136_34,0).
charge(atom_136_34,0).
atom_atom_mapping_number(atom_136_34,0).
is_atom(atom_136_35).
atom_number(molecule136,atom_136_35,35).
atom_coordinate_x(atom_136_35,12.2931).
atom_coordinate_y(atom_136_35,-13.1053).
atom_coordinate_z(atom_136_35,0.0000).
atom_symbol(atom_136_35,c).
mass_difference(atom_136_35,0).
charge(atom_136_35,0).
atom_atom_mapping_number(atom_136_35,0).
is_atom(atom_136_36).
atom_number(molecule136,atom_136_36,36).
atom_coordinate_x(atom_136_36,11.1372).
atom_coordinate_y(atom_136_36,-13.7770).
atom_coordinate_z(atom_136_36,0.0000).
atom_symbol(atom_136_36,c).
mass_difference(atom_136_36,0).
charge(atom_136_36,0).
atom_atom_mapping_number(atom_136_36,0).
is_atom(atom_136_37).
atom_number(molecule136,atom_136_37,37).
atom_coordinate_x(atom_136_37,13.6208).
atom_coordinate_y(atom_136_37,-14.0894).
atom_coordinate_z(atom_136_37,0.0000).
atom_symbol(atom_136_37,o).
mass_difference(atom_136_37,0).
charge(atom_136_37,0).
atom_atom_mapping_number(atom_136_37,0).
is_atom(atom_136_38).
atom_number(molecule136,atom_136_38,38).
atom_coordinate_x(atom_136_38,15.6202).
atom_coordinate_y(atom_136_38,-12.9335).
atom_coordinate_z(atom_136_38,0.0000).
atom_symbol(atom_136_38,o).
mass_difference(atom_136_38,0).
charge(atom_136_38,0).
atom_atom_mapping_number(atom_136_38,0).
is_atom(atom_136_39).
atom_number(molecule136,atom_136_39,39).
atom_coordinate_x(atom_136_39,11.1372).
atom_coordinate_y(atom_136_39,-9.7939).
atom_coordinate_z(atom_136_39,0.0000).
atom_symbol(atom_136_39,o).
mass_difference(atom_136_39,0).
charge(atom_136_39,0).
atom_atom_mapping_number(atom_136_39,0).
is_atom(atom_136_40).
atom_number(molecule136,atom_136_40,40).
atom_coordinate_x(atom_136_40,13.4490).
atom_coordinate_y(atom_136_40,-9.7939).
atom_coordinate_z(atom_136_40,0.0000).
atom_symbol(atom_136_40,o).
mass_difference(atom_136_40,0).
charge(atom_136_40,0).
atom_atom_mapping_number(atom_136_40,0).
is_atom(atom_136_41).
atom_number(molecule136,atom_136_41,41).
atom_coordinate_x(atom_136_41,11.1372).
atom_coordinate_y(atom_136_41,-15.1047).
atom_coordinate_z(atom_136_41,0.0000).
atom_symbol(atom_136_41,o).
mass_difference(atom_136_41,0).
charge(atom_136_41,0).
atom_atom_mapping_number(atom_136_41,0).
is_atom(atom_136_42).
atom_number(molecule136,atom_136_42,42).
atom_coordinate_x(atom_136_42,9.9969).
atom_coordinate_y(atom_136_42,-13.1053).
atom_coordinate_z(atom_136_42,0.0000).
atom_symbol(atom_136_42,o).
mass_difference(atom_136_42,0).
charge(atom_136_42,0).
atom_atom_mapping_number(atom_136_42,0).
dsstox_rid(molecule136,22443).
dsstox_cid(molecule136,1367).
dsstox_generic_sid(molecule136,21367).
% consta83ed6cc60fa1ec065e7e302ee6aebac98fed300d56398d178063146 --> 136_NCTRER_v4b
dsstox_fileid(molecule136,consta83ed6cc60fa1ec065e7e302ee6aebac98fed300d56398d178063146).
structure_formula(molecule136,c32h36clno8).
structure_molecularweight(molecule136,598.0913).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule136,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
% constc568a03f6bfb1c2c21e9f98bab54a2ddea1fa5036ecbae3630c82ae7 --> complex citric acid (C6H8O7)
structure_testedform_definedorganic(molecule136,constc568a03f6bfb1c2c21e9f98bab54a2ddea1fa5036ecbae3630c82ae7).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule136,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% conste6909f5a976619983883d4ae4b06915a28c80d12ea0c7e3cff728428 --> toremifene citrate
testsubstance_chemicalname(molecule136,conste6909f5a976619983883d4ae4b06915a28c80d12ea0c7e3cff728428).
% const8226d3e90e77925f481ba37d8e550e416b40d9ff7afcb7b13d9f248d --> 89778-27-8
testsubstance_casrn(molecule136,const8226d3e90e77925f481ba37d8e550e416b40d9ff7afcb7b13d9f248d).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule136,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const8dae49855d7e111b1419c6d58683333f91e00467f93a6738fa8e2529 --> parent [89778-26-7], stereochem
chemicalnote(molecule136,const8dae49855d7e111b1419c6d58683333f91e00467f93a6738fa8e2529).
% const23d1bb5aa068059c9d03002e837d8aad3bb8a696643b385cac5d97ff --> 2-({4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenyl}oxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate (salt)
structure_chemicalname_iupac(molecule136,const23d1bb5aa068059c9d03002e837d8aad3bb8a696643b385cac5d97ff).
% const283cb717ff9dedfb65993a3cc49fe66c7ce52da69f79ee346b40dfb0 --> ClCC/C(C2=CC=CC=C2)=C(C3=CC=CC=C3)/C1=CC=C(C=C1)OCCN(C)C.OC(C(O)=O)(CC(O)=O)CC(O)=O
structure_smiles(molecule136,const283cb717ff9dedfb65993a3cc49fe66c7ce52da69f79ee346b40dfb0).
% const023ac8691b10a3a28a516821149ec4d22f3d9927547fbbe650c44cc4 --> ClCC/C(C2=CC=CC=C2)=C(C3=CC=CC=C3)/C1=CC=C(C=C1)OCCN(C)C
structure_parent_smiles(molecule136,const023ac8691b10a3a28a516821149ec4d22f3d9927547fbbe650c44cc4).
% const1cb4281f728c6ebd3989f9fce1e3b8002b16f136ebf5a8bfb02cc219 --> InChI=1/C26H28ClNO.C6H8O7/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;/f/h;7,9,11H
structure_inchi(molecule136,const1cb4281f728c6ebd3989f9fce1e3b8002b16f136ebf5a8bfb02cc219).
% constabb3b897c4be543fb6fc3baac5abc9865de18474812b09e3dc0fff43 --> IWEQQRMGNVVKQW-AZWDOQOLDT
structure_inchikey(molecule136,constabb3b897c4be543fb6fc3baac5abc9865de18474812b09e3dc0fff43).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule136,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule136,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule136,rat).
% const81cf773834dd97b90144ff17d4682aea9d6326016d8230c5fedcd63e --> DES Triphenylethylenes
chemclass_erb(molecule136,const81cf773834dd97b90144ff17d4682aea9d6326016d8230c5fedcd63e).
er_rba(molecule136,1.38).
log_er_rba(molecule136,0.14).
mean_er_rba_chemclass(molecule136,2.14).
f1_ring(molecule136,1).
f2_aromaticring(molecule136,1).
f3_phenolicring(molecule136,0).
f4_heteroatom(molecule136,0).
f5_phenol3nphenyl(molecule136,0).
f6_otherkeyfeatures(molecule136,1).
logp(molecule136,6.56).
number_of_atoms(molecule137,12).
number_of_bonds(molecule137,12).
number_of_atom_lists(molecule137,0).
has_binding_with(atom_137_1,atom_137_2).
first_bound_atom(bond2972,atom_137_1).
second_bound_atom(bond2972,atom_137_2).
single_bond(bond2972).
non_stereo_bond(bond2972).
either_ring_or_chain_topology(bond2972).
unmarked(bond2972).
has_binding_with(atom_137_2,atom_137_3).
first_bound_atom(bond2973,atom_137_2).
second_bound_atom(bond2973,atom_137_3).
single_bond(bond2973).
non_stereo_bond(bond2973).
either_ring_or_chain_topology(bond2973).
unmarked(bond2973).
has_binding_with(atom_137_3,atom_137_4).
first_bound_atom(bond2974,atom_137_3).
second_bound_atom(bond2974,atom_137_4).
single_bond(bond2974).
non_stereo_bond(bond2974).
either_ring_or_chain_topology(bond2974).
unmarked(bond2974).
has_binding_with(atom_137_3,atom_137_5).
first_bound_atom(bond2975,atom_137_3).
second_bound_atom(bond2975,atom_137_5).
single_bond(bond2975).
non_stereo_bond(bond2975).
either_ring_or_chain_topology(bond2975).
unmarked(bond2975).
has_binding_with(atom_137_3,atom_137_6).
first_bound_atom(bond2976,atom_137_3).
second_bound_atom(bond2976,atom_137_6).
single_bond(bond2976).
non_stereo_bond(bond2976).
either_ring_or_chain_topology(bond2976).
unmarked(bond2976).
has_binding_with(atom_137_6,atom_137_7).
first_bound_atom(bond2977,atom_137_6).
second_bound_atom(bond2977,atom_137_7).
double_bond(bond2977).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2977).
either_ring_or_chain_topology(bond2977).
unmarked(bond2977).
has_binding_with(atom_137_6,atom_137_12).
first_bound_atom(bond2978,atom_137_6).
second_bound_atom(bond2978,atom_137_12).
single_bond(bond2978).
non_stereo_bond(bond2978).
either_ring_or_chain_topology(bond2978).
unmarked(bond2978).
has_binding_with(atom_137_7,atom_137_8).
first_bound_atom(bond2979,atom_137_7).
second_bound_atom(bond2979,atom_137_8).
single_bond(bond2979).
non_stereo_bond(bond2979).
either_ring_or_chain_topology(bond2979).
unmarked(bond2979).
has_binding_with(atom_137_8,atom_137_9).
first_bound_atom(bond2980,atom_137_8).
second_bound_atom(bond2980,atom_137_9).
double_bond(bond2980).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2980).
either_ring_or_chain_topology(bond2980).
unmarked(bond2980).
has_binding_with(atom_137_9,atom_137_10).
first_bound_atom(bond2981,atom_137_9).
second_bound_atom(bond2981,atom_137_10).
single_bond(bond2981).
non_stereo_bond(bond2981).
either_ring_or_chain_topology(bond2981).
unmarked(bond2981).
has_binding_with(atom_137_9,atom_137_11).
first_bound_atom(bond2982,atom_137_9).
second_bound_atom(bond2982,atom_137_11).
single_bond(bond2982).
non_stereo_bond(bond2982).
either_ring_or_chain_topology(bond2982).
unmarked(bond2982).
has_binding_with(atom_137_11,atom_137_12).
first_bound_atom(bond2983,atom_137_11).
second_bound_atom(bond2983,atom_137_12).
double_bond(bond2983).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2983).
either_ring_or_chain_topology(bond2983).
unmarked(bond2983).
is_atom(atom_137_1).
atom_number(molecule137,atom_137_1,1).
atom_coordinate_x(atom_137_1,6.4728).
atom_coordinate_y(atom_137_1,0.0000).
atom_coordinate_z(atom_137_1,0.0000).
atom_symbol(atom_137_1,c).
mass_difference(atom_137_1,0).
charge(atom_137_1,0).
atom_atom_mapping_number(atom_137_1,0).
is_atom(atom_137_2).
atom_number(molecule137,atom_137_2,2).
atom_coordinate_x(atom_137_2,5.3220).
atom_coordinate_y(atom_137_2,-0.6652).
atom_coordinate_z(atom_137_2,0.0000).
atom_symbol(atom_137_2,c).
mass_difference(atom_137_2,0).
charge(atom_137_2,0).
atom_atom_mapping_number(atom_137_2,0).
is_atom(atom_137_3).
atom_number(molecule137,atom_137_3,3).
atom_coordinate_x(atom_137_3,5.3220).
atom_coordinate_y(atom_137_3,-1.9957).
atom_coordinate_z(atom_137_3,0.0000).
atom_symbol(atom_137_3,c).
mass_difference(atom_137_3,0).
charge(atom_137_3,0).
atom_atom_mapping_number(atom_137_3,0).
is_atom(atom_137_4).
atom_number(molecule137,atom_137_4,4).
atom_coordinate_x(atom_137_4,5.3220).
atom_coordinate_y(atom_137_4,-3.3262).
atom_coordinate_z(atom_137_4,0.0000).
atom_symbol(atom_137_4,c).
mass_difference(atom_137_4,0).
charge(atom_137_4,0).
atom_atom_mapping_number(atom_137_4,0).
is_atom(atom_137_5).
atom_number(molecule137,atom_137_5,5).
atom_coordinate_x(atom_137_5,6.6525).
atom_coordinate_y(atom_137_5,-1.9957).
atom_coordinate_z(atom_137_5,0.0000).
atom_symbol(atom_137_5,c).
mass_difference(atom_137_5,0).
charge(atom_137_5,0).
atom_atom_mapping_number(atom_137_5,0).
is_atom(atom_137_6).
atom_number(molecule137,atom_137_6,6).
atom_coordinate_x(atom_137_6,3.9915).
atom_coordinate_y(atom_137_6,-1.9957).
atom_coordinate_z(atom_137_6,0.0000).
atom_symbol(atom_137_6,c).
mass_difference(atom_137_6,0).
charge(atom_137_6,0).
atom_atom_mapping_number(atom_137_6,0).
is_atom(atom_137_7).
atom_number(molecule137,atom_137_7,7).
atom_coordinate_x(atom_137_7,3.3262).
atom_coordinate_y(atom_137_7,-3.1466).
atom_coordinate_z(atom_137_7,0.0000).
atom_symbol(atom_137_7,c).
mass_difference(atom_137_7,0).
charge(atom_137_7,0).
atom_atom_mapping_number(atom_137_7,0).
is_atom(atom_137_8).
atom_number(molecule137,atom_137_8,8).
atom_coordinate_x(atom_137_8,1.9957).
atom_coordinate_y(atom_137_8,-3.1466).
atom_coordinate_z(atom_137_8,0.0000).
atom_symbol(atom_137_8,c).
mass_difference(atom_137_8,0).
charge(atom_137_8,0).
atom_atom_mapping_number(atom_137_8,0).
is_atom(atom_137_9).
atom_number(molecule137,atom_137_9,9).
atom_coordinate_x(atom_137_9,1.3305).
atom_coordinate_y(atom_137_9,-1.9957).
atom_coordinate_z(atom_137_9,0.0000).
atom_symbol(atom_137_9,c).
mass_difference(atom_137_9,0).
charge(atom_137_9,0).
atom_atom_mapping_number(atom_137_9,0).
is_atom(atom_137_10).
atom_number(molecule137,atom_137_10,10).
atom_coordinate_x(atom_137_10,0.0000).
atom_coordinate_y(atom_137_10,-1.9957).
atom_coordinate_z(atom_137_10,0.0000).
atom_symbol(atom_137_10,o).
mass_difference(atom_137_10,0).
charge(atom_137_10,0).
atom_atom_mapping_number(atom_137_10,0).
is_atom(atom_137_11).
atom_number(molecule137,atom_137_11,11).
atom_coordinate_x(atom_137_11,1.9957).
atom_coordinate_y(atom_137_11,-0.8449).
atom_coordinate_z(atom_137_11,0.0000).
atom_symbol(atom_137_11,c).
mass_difference(atom_137_11,0).
charge(atom_137_11,0).
atom_atom_mapping_number(atom_137_11,0).
is_atom(atom_137_12).
atom_number(molecule137,atom_137_12,12).
atom_coordinate_x(atom_137_12,3.3262).
atom_coordinate_y(atom_137_12,-0.8449).
atom_coordinate_z(atom_137_12,0.0000).
atom_symbol(atom_137_12,c).
mass_difference(atom_137_12,0).
charge(atom_137_12,0).
atom_atom_mapping_number(atom_137_12,0).
dsstox_rid(molecule137,22444).
dsstox_cid(molecule137,1771).
dsstox_generic_sid(molecule137,21771).
% constc635ed7b85aa1ce1819ca950c7da0d4e94861c07f83f62e681750902 --> 137_NCTRER_v4b
dsstox_fileid(molecule137,constc635ed7b85aa1ce1819ca950c7da0d4e94861c07f83f62e681750902).
structure_formula(molecule137,c11h16o).
structure_molecularweight(molecule137,164.2441).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule137,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule137,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule137,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const5a544ac15cc5faaa29d5a5531ef60d0fc39ace5d72c0ed1b9892cc05 --> 4-tert-amylphenol
testsubstance_chemicalname(molecule137,const5a544ac15cc5faaa29d5a5531ef60d0fc39ace5d72c0ed1b9892cc05).
% conste71533017e0ab5b45dc6d51f34b50cc8a2d44624cd9709c6015711f6 --> 80-46-6
testsubstance_casrn(molecule137,conste71533017e0ab5b45dc6d51f34b50cc8a2d44624cd9709c6015711f6).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule137,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constda8aa3b64923ddbf366acf0b8ca34af37852eef5480a910034f41aa3 --> 4-(1,1-dimethylpropyl)phenol
structure_chemicalname_iupac(molecule137,constda8aa3b64923ddbf366acf0b8ca34af37852eef5480a910034f41aa3).
% constdb623db50a3a7e15a86e443c9dfcdf9c0e3116491706cc77d420ef32 --> C(C1C=CC(=CC=1)O)(CC)(C)C
structure_smiles(molecule137,constdb623db50a3a7e15a86e443c9dfcdf9c0e3116491706cc77d420ef32).
% constdb623db50a3a7e15a86e443c9dfcdf9c0e3116491706cc77d420ef32 --> C(C1C=CC(=CC=1)O)(CC)(C)C
structure_parent_smiles(molecule137,constdb623db50a3a7e15a86e443c9dfcdf9c0e3116491706cc77d420ef32).
% const2d8f78168264b3b88575eb6820cc7f4fcb2da4d5a1c91f2db45a158d --> InChI=1/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
structure_inchi(molecule137,const2d8f78168264b3b88575eb6820cc7f4fcb2da4d5a1c91f2db45a158d).
% const3aa2e46b87a9fbfb86fa7b72da231a6318691beaf94fbf0375ff3341 --> NRZWYNLTFLDQQX-UHFFFAOYAF
structure_inchikey(molecule137,const3aa2e46b87a9fbfb86fa7b72da231a6318691beaf94fbf0375ff3341).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule137,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule137,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule137,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule137,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule137,0.00054).
log_er_rba(molecule137,-3.26).
mean_er_rba_chemclass(molecule137,0.00088).
f1_ring(molecule137,1).
f2_aromaticring(molecule137,1).
f3_phenolicring(molecule137,1).
f4_heteroatom(molecule137,0).
f5_phenol3nphenyl(molecule137,0).
f6_otherkeyfeatures(molecule137,1).
logp(molecule137,3.91).
number_of_atoms(molecule138,15).
number_of_bonds(molecule138,16).
number_of_atom_lists(molecule138,0).
has_binding_with(atom_138_1,atom_138_2).
first_bound_atom(bond2984,atom_138_1).
second_bound_atom(bond2984,atom_138_2).
single_bond(bond2984).
non_stereo_bond(bond2984).
either_ring_or_chain_topology(bond2984).
unmarked(bond2984).
has_binding_with(atom_138_1,atom_138_10).
first_bound_atom(bond2985,atom_138_1).
second_bound_atom(bond2985,atom_138_10).
single_bond(bond2985).
non_stereo_bond(bond2985).
either_ring_or_chain_topology(bond2985).
unmarked(bond2985).
has_binding_with(atom_138_1,atom_138_14).
first_bound_atom(bond2986,atom_138_1).
second_bound_atom(bond2986,atom_138_14).
double_bond(bond2986).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2986).
either_ring_or_chain_topology(bond2986).
unmarked(bond2986).
has_binding_with(atom_138_2,atom_138_3).
first_bound_atom(bond2987,atom_138_2).
second_bound_atom(bond2987,atom_138_3).
single_bond(bond2987).
non_stereo_bond(bond2987).
either_ring_or_chain_topology(bond2987).
unmarked(bond2987).
has_binding_with(atom_138_3,atom_138_4).
first_bound_atom(bond2988,atom_138_3).
second_bound_atom(bond2988,atom_138_4).
single_bond(bond2988).
non_stereo_bond(bond2988).
either_ring_or_chain_topology(bond2988).
unmarked(bond2988).
has_binding_with(atom_138_3,atom_138_8).
first_bound_atom(bond2989,atom_138_3).
second_bound_atom(bond2989,atom_138_8).
double_bond(bond2989).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2989).
either_ring_or_chain_topology(bond2989).
unmarked(bond2989).
has_binding_with(atom_138_4,atom_138_5).
first_bound_atom(bond2990,atom_138_4).
second_bound_atom(bond2990,atom_138_5).
double_bond(bond2990).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2990).
either_ring_or_chain_topology(bond2990).
unmarked(bond2990).
has_binding_with(atom_138_5,atom_138_6).
first_bound_atom(bond2991,atom_138_5).
second_bound_atom(bond2991,atom_138_6).
single_bond(bond2991).
non_stereo_bond(bond2991).
either_ring_or_chain_topology(bond2991).
unmarked(bond2991).
has_binding_with(atom_138_6,atom_138_7).
first_bound_atom(bond2992,atom_138_6).
second_bound_atom(bond2992,atom_138_7).
double_bond(bond2992).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2992).
either_ring_or_chain_topology(bond2992).
unmarked(bond2992).
has_binding_with(atom_138_6,atom_138_9).
first_bound_atom(bond2993,atom_138_6).
second_bound_atom(bond2993,atom_138_9).
single_bond(bond2993).
non_stereo_bond(bond2993).
either_ring_or_chain_topology(bond2993).
unmarked(bond2993).
has_binding_with(atom_138_7,atom_138_8).
first_bound_atom(bond2994,atom_138_7).
second_bound_atom(bond2994,atom_138_8).
single_bond(bond2994).
non_stereo_bond(bond2994).
either_ring_or_chain_topology(bond2994).
unmarked(bond2994).
has_binding_with(atom_138_10,atom_138_11).
first_bound_atom(bond2995,atom_138_10).
second_bound_atom(bond2995,atom_138_11).
double_bond(bond2995).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2995).
either_ring_or_chain_topology(bond2995).
unmarked(bond2995).
has_binding_with(atom_138_11,atom_138_12).
first_bound_atom(bond2996,atom_138_11).
second_bound_atom(bond2996,atom_138_12).
single_bond(bond2996).
non_stereo_bond(bond2996).
either_ring_or_chain_topology(bond2996).
unmarked(bond2996).
has_binding_with(atom_138_12,atom_138_13).
first_bound_atom(bond2997,atom_138_12).
second_bound_atom(bond2997,atom_138_13).
double_bond(bond2997).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond2997).
either_ring_or_chain_topology(bond2997).
unmarked(bond2997).
has_binding_with(atom_138_12,atom_138_15).
first_bound_atom(bond2998,atom_138_12).
second_bound_atom(bond2998,atom_138_15).
single_bond(bond2998).
non_stereo_bond(bond2998).
either_ring_or_chain_topology(bond2998).
unmarked(bond2998).
has_binding_with(atom_138_13,atom_138_14).
first_bound_atom(bond2999,atom_138_13).
second_bound_atom(bond2999,atom_138_14).
single_bond(bond2999).
non_stereo_bond(bond2999).
either_ring_or_chain_topology(bond2999).
unmarked(bond2999).
is_atom(atom_138_1).
atom_number(molecule138,atom_138_1,1).
atom_coordinate_x(atom_138_1,5.7550).
atom_coordinate_y(atom_138_1,-0.6630).
atom_coordinate_z(atom_138_1,0.0000).
atom_symbol(atom_138_1,c).
mass_difference(atom_138_1,0).
charge(atom_138_1,0).
atom_atom_mapping_number(atom_138_1,0).
is_atom(atom_138_2).
atom_number(molecule138,atom_138_2,2).
atom_coordinate_x(atom_138_2,4.6040).
atom_coordinate_y(atom_138_2,0.0000).
atom_coordinate_z(atom_138_2,0.0000).
atom_symbol(atom_138_2,c).
mass_difference(atom_138_2,0).
charge(atom_138_2,0).
atom_atom_mapping_number(atom_138_2,0).
is_atom(atom_138_3).
atom_number(molecule138,atom_138_3,3).
atom_coordinate_x(atom_138_3,3.4530).
atom_coordinate_y(atom_138_3,-0.6630).
atom_coordinate_z(atom_138_3,0.0000).
atom_symbol(atom_138_3,c).
mass_difference(atom_138_3,0).
charge(atom_138_3,0).
atom_atom_mapping_number(atom_138_3,0).
is_atom(atom_138_4).
atom_number(molecule138,atom_138_4,4).
atom_coordinate_x(atom_138_4,3.4530).
atom_coordinate_y(atom_138_4,-1.9981).
atom_coordinate_z(atom_138_4,0.0000).
atom_symbol(atom_138_4,c).
mass_difference(atom_138_4,0).
charge(atom_138_4,0).
atom_atom_mapping_number(atom_138_4,0).
is_atom(atom_138_5).
atom_number(molecule138,atom_138_5,5).
atom_coordinate_x(atom_138_5,2.3020).
atom_coordinate_y(atom_138_5,-2.6611).
atom_coordinate_z(atom_138_5,0.0000).
atom_symbol(atom_138_5,c).
mass_difference(atom_138_5,0).
charge(atom_138_5,0).
atom_atom_mapping_number(atom_138_5,0).
is_atom(atom_138_6).
atom_number(molecule138,atom_138_6,6).
atom_coordinate_x(atom_138_6,1.1510).
atom_coordinate_y(atom_138_6,-1.9981).
atom_coordinate_z(atom_138_6,0.0000).
atom_symbol(atom_138_6,c).
mass_difference(atom_138_6,0).
charge(atom_138_6,0).
atom_atom_mapping_number(atom_138_6,0).
is_atom(atom_138_7).
atom_number(molecule138,atom_138_7,7).
atom_coordinate_x(atom_138_7,1.1510).
atom_coordinate_y(atom_138_7,-0.6630).
atom_coordinate_z(atom_138_7,0.0000).
atom_symbol(atom_138_7,c).
mass_difference(atom_138_7,0).
charge(atom_138_7,0).
atom_atom_mapping_number(atom_138_7,0).
is_atom(atom_138_8).
atom_number(molecule138,atom_138_8,8).
atom_coordinate_x(atom_138_8,2.3020).
atom_coordinate_y(atom_138_8,0.0000).
atom_coordinate_z(atom_138_8,0.0000).
atom_symbol(atom_138_8,c).
mass_difference(atom_138_8,0).
charge(atom_138_8,0).
atom_atom_mapping_number(atom_138_8,0).
is_atom(atom_138_9).
atom_number(molecule138,atom_138_9,9).
atom_coordinate_x(atom_138_9,0.0000).
atom_coordinate_y(atom_138_9,-2.6611).
atom_coordinate_z(atom_138_9,0.0000).
atom_symbol(atom_138_9,o).
mass_difference(atom_138_9,0).
charge(atom_138_9,0).
atom_atom_mapping_number(atom_138_9,0).
is_atom(atom_138_10).
atom_number(molecule138,atom_138_10,10).
atom_coordinate_x(atom_138_10,6.9060).
atom_coordinate_y(atom_138_10,0.0000).
atom_coordinate_z(atom_138_10,0.0000).
atom_symbol(atom_138_10,c).
mass_difference(atom_138_10,0).
charge(atom_138_10,0).
atom_atom_mapping_number(atom_138_10,0).
is_atom(atom_138_11).
atom_number(molecule138,atom_138_11,11).
atom_coordinate_x(atom_138_11,8.0570).
atom_coordinate_y(atom_138_11,-0.6630).
atom_coordinate_z(atom_138_11,0.0000).
atom_symbol(atom_138_11,c).
mass_difference(atom_138_11,0).
charge(atom_138_11,0).
atom_atom_mapping_number(atom_138_11,0).
is_atom(atom_138_12).
atom_number(molecule138,atom_138_12,12).
atom_coordinate_x(atom_138_12,8.0570).
atom_coordinate_y(atom_138_12,-1.9981).
atom_coordinate_z(atom_138_12,0.0000).
atom_symbol(atom_138_12,c).
mass_difference(atom_138_12,0).
charge(atom_138_12,0).
atom_atom_mapping_number(atom_138_12,0).
is_atom(atom_138_13).
atom_number(molecule138,atom_138_13,13).
atom_coordinate_x(atom_138_13,6.9060).
atom_coordinate_y(atom_138_13,-2.6611).
atom_coordinate_z(atom_138_13,0.0000).
atom_symbol(atom_138_13,c).
mass_difference(atom_138_13,0).
charge(atom_138_13,0).
atom_atom_mapping_number(atom_138_13,0).
is_atom(atom_138_14).
atom_number(molecule138,atom_138_14,14).
atom_coordinate_x(atom_138_14,5.7550).
atom_coordinate_y(atom_138_14,-1.9981).
atom_coordinate_z(atom_138_14,0.0000).
atom_symbol(atom_138_14,c).
mass_difference(atom_138_14,0).
charge(atom_138_14,0).
atom_atom_mapping_number(atom_138_14,0).
is_atom(atom_138_15).
atom_number(molecule138,atom_138_15,15).
atom_coordinate_x(atom_138_15,9.2080).
atom_coordinate_y(atom_138_15,-2.6611).
atom_coordinate_z(atom_138_15,0.0000).
atom_symbol(atom_138_15,o).
mass_difference(atom_138_15,0).
charge(atom_138_15,0).
atom_atom_mapping_number(atom_138_15,0).
dsstox_rid(molecule138,22445).
dsstox_cid(molecule138,2445).
dsstox_generic_sid(molecule138,22445).
% const54dd3b3438887bcbe719d9c25ca769d3d60b53168a7da4bde8b513a1 --> 138_NCTRER_v4b
dsstox_fileid(molecule138,const54dd3b3438887bcbe719d9c25ca769d3d60b53168a7da4bde8b513a1).
structure_formula(molecule138,c13h12o2).
structure_molecularweight(molecule138,200.2366).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule138,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule138,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule138,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const4df36855ef5e01b2362bc9de30edbaa33e17b8806ad47af408a1b217 --> bis(4-hydroxyphenyl)methane
testsubstance_chemicalname(molecule138,const4df36855ef5e01b2362bc9de30edbaa33e17b8806ad47af408a1b217).
% const36f8399bd571afb4faf5d3da5524da5f26933cd41ec40f1026070a61 --> 620-92-8
testsubstance_casrn(molecule138,const36f8399bd571afb4faf5d3da5524da5f26933cd41ec40f1026070a61).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule138,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constfd8a76d0a3d23c84fd2927053110cdd104b80a79147cd9d86a0ee6b6 --> 4,4'-methylenediphenol
structure_chemicalname_iupac(molecule138,constfd8a76d0a3d23c84fd2927053110cdd104b80a79147cd9d86a0ee6b6).
% const21a4610fcbe7bd1133a863bcd564fdbcb7ee65ab8ddf2399c5690fdc --> C1(CC2C=CC(=CC=2)O)C=CC(=CC=1)O
structure_smiles(molecule138,const21a4610fcbe7bd1133a863bcd564fdbcb7ee65ab8ddf2399c5690fdc).
% const21a4610fcbe7bd1133a863bcd564fdbcb7ee65ab8ddf2399c5690fdc --> C1(CC2C=CC(=CC=2)O)C=CC(=CC=1)O
structure_parent_smiles(molecule138,const21a4610fcbe7bd1133a863bcd564fdbcb7ee65ab8ddf2399c5690fdc).
% const1ee054db9a176c4db37041646b31b59a0126482483c6d25ac1e2f94b --> InChI=1/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2
structure_inchi(molecule138,const1ee054db9a176c4db37041646b31b59a0126482483c6d25ac1e2f94b).
% const82af5d9aa05f81593c12247dd036030dc5650bbde41fa2fd99ff121d --> PXKLMJQFEQBVLD-UHFFFAOYAW
structure_inchikey(molecule138,const82af5d9aa05f81593c12247dd036030dc5650bbde41fa2fd99ff121d).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule138,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule138,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule138,rat).
% const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162 --> Diphenylmethanes Diphenolalkanes
chemclass_erb(molecule138,const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162).
er_rba(molecule138,0.00095).
log_er_rba(molecule138,-3.02).
mean_er_rba_chemclass(molecule138,0.0087).
f1_ring(molecule138,1).
f2_aromaticring(molecule138,1).
f3_phenolicring(molecule138,1).
f4_heteroatom(molecule138,0).
f5_phenol3nphenyl(molecule138,1).
f6_otherkeyfeatures(molecule138,0).
logp(molecule138,3.06).
number_of_atoms(molecule139,15).
number_of_bonds(molecule139,16).
number_of_atom_lists(molecule139,0).
has_binding_with(atom_139_1,atom_139_2).
first_bound_atom(bond3000,atom_139_1).
second_bound_atom(bond3000,atom_139_2).
single_bond(bond3000).
non_stereo_bond(bond3000).
either_ring_or_chain_topology(bond3000).
unmarked(bond3000).
has_binding_with(atom_139_1,atom_139_9).
first_bound_atom(bond3001,atom_139_1).
second_bound_atom(bond3001,atom_139_9).
single_bond(bond3001).
non_stereo_bond(bond3001).
either_ring_or_chain_topology(bond3001).
unmarked(bond3001).
has_binding_with(atom_139_2,atom_139_3).
first_bound_atom(bond3002,atom_139_2).
second_bound_atom(bond3002,atom_139_3).
double_bond(bond3002).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3002).
either_ring_or_chain_topology(bond3002).
unmarked(bond3002).
has_binding_with(atom_139_2,atom_139_8).
first_bound_atom(bond3003,atom_139_2).
second_bound_atom(bond3003,atom_139_8).
single_bond(bond3003).
non_stereo_bond(bond3003).
either_ring_or_chain_topology(bond3003).
unmarked(bond3003).
has_binding_with(atom_139_3,atom_139_4).
first_bound_atom(bond3004,atom_139_3).
second_bound_atom(bond3004,atom_139_4).
single_bond(bond3004).
non_stereo_bond(bond3004).
either_ring_or_chain_topology(bond3004).
unmarked(bond3004).
has_binding_with(atom_139_3,atom_139_5).
first_bound_atom(bond3005,atom_139_3).
second_bound_atom(bond3005,atom_139_5).
single_bond(bond3005).
non_stereo_bond(bond3005).
either_ring_or_chain_topology(bond3005).
unmarked(bond3005).
has_binding_with(atom_139_5,atom_139_6).
first_bound_atom(bond3006,atom_139_5).
second_bound_atom(bond3006,atom_139_6).
double_bond(bond3006).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3006).
either_ring_or_chain_topology(bond3006).
unmarked(bond3006).
has_binding_with(atom_139_6,atom_139_7).
first_bound_atom(bond3007,atom_139_6).
second_bound_atom(bond3007,atom_139_7).
single_bond(bond3007).
non_stereo_bond(bond3007).
either_ring_or_chain_topology(bond3007).
unmarked(bond3007).
has_binding_with(atom_139_7,atom_139_8).
first_bound_atom(bond3008,atom_139_7).
second_bound_atom(bond3008,atom_139_8).
double_bond(bond3008).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3008).
either_ring_or_chain_topology(bond3008).
unmarked(bond3008).
has_binding_with(atom_139_9,atom_139_10).
first_bound_atom(bond3009,atom_139_9).
second_bound_atom(bond3009,atom_139_10).
double_bond(bond3009).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3009).
either_ring_or_chain_topology(bond3009).
unmarked(bond3009).
has_binding_with(atom_139_9,atom_139_15).
first_bound_atom(bond3010,atom_139_9).
second_bound_atom(bond3010,atom_139_15).
single_bond(bond3010).
non_stereo_bond(bond3010).
either_ring_or_chain_topology(bond3010).
unmarked(bond3010).
has_binding_with(atom_139_10,atom_139_11).
first_bound_atom(bond3011,atom_139_10).
second_bound_atom(bond3011,atom_139_11).
single_bond(bond3011).
non_stereo_bond(bond3011).
either_ring_or_chain_topology(bond3011).
unmarked(bond3011).
has_binding_with(atom_139_10,atom_139_12).
first_bound_atom(bond3012,atom_139_10).
second_bound_atom(bond3012,atom_139_12).
single_bond(bond3012).
non_stereo_bond(bond3012).
either_ring_or_chain_topology(bond3012).
unmarked(bond3012).
has_binding_with(atom_139_12,atom_139_13).
first_bound_atom(bond3013,atom_139_12).
second_bound_atom(bond3013,atom_139_13).
double_bond(bond3013).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3013).
either_ring_or_chain_topology(bond3013).
unmarked(bond3013).
has_binding_with(atom_139_13,atom_139_14).
first_bound_atom(bond3014,atom_139_13).
second_bound_atom(bond3014,atom_139_14).
single_bond(bond3014).
non_stereo_bond(bond3014).
either_ring_or_chain_topology(bond3014).
unmarked(bond3014).
has_binding_with(atom_139_14,atom_139_15).
first_bound_atom(bond3015,atom_139_14).
second_bound_atom(bond3015,atom_139_15).
double_bond(bond3015).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3015).
either_ring_or_chain_topology(bond3015).
unmarked(bond3015).
is_atom(atom_139_1).
atom_number(molecule139,atom_139_1,1).
atom_coordinate_x(atom_139_1,3.4552).
atom_coordinate_y(atom_139_1,-1.3268).
atom_coordinate_z(atom_139_1,0.0000).
atom_symbol(atom_139_1,c).
mass_difference(atom_139_1,0).
charge(atom_139_1,0).
atom_atom_mapping_number(atom_139_1,0).
is_atom(atom_139_2).
atom_number(molecule139,atom_139_2,2).
atom_coordinate_x(atom_139_2,4.6092).
atom_coordinate_y(atom_139_2,-1.9902).
atom_coordinate_z(atom_139_2,0.0000).
atom_symbol(atom_139_2,c).
mass_difference(atom_139_2,0).
charge(atom_139_2,0).
atom_atom_mapping_number(atom_139_2,0).
is_atom(atom_139_3).
atom_number(molecule139,atom_139_3,3).
atom_coordinate_x(atom_139_3,5.7563).
atom_coordinate_y(atom_139_3,-1.3268).
atom_coordinate_z(atom_139_3,0.0000).
atom_symbol(atom_139_3,c).
mass_difference(atom_139_3,0).
charge(atom_139_3,0).
atom_atom_mapping_number(atom_139_3,0).
is_atom(atom_139_4).
atom_number(molecule139,atom_139_4,4).
atom_coordinate_x(atom_139_4,5.7563).
atom_coordinate_y(atom_139_4,0.0000).
atom_coordinate_z(atom_139_4,0.0000).
atom_symbol(atom_139_4,o).
mass_difference(atom_139_4,0).
charge(atom_139_4,0).
atom_atom_mapping_number(atom_139_4,0).
is_atom(atom_139_5).
atom_number(molecule139,atom_139_5,5).
atom_coordinate_x(atom_139_5,6.9104).
atom_coordinate_y(atom_139_5,-1.9902).
atom_coordinate_z(atom_139_5,0.0000).
atom_symbol(atom_139_5,c).
mass_difference(atom_139_5,0).
charge(atom_139_5,0).
atom_atom_mapping_number(atom_139_5,0).
is_atom(atom_139_6).
atom_number(molecule139,atom_139_6,6).
atom_coordinate_x(atom_139_6,6.9104).
atom_coordinate_y(atom_139_6,-3.3239).
atom_coordinate_z(atom_139_6,0.0000).
atom_symbol(atom_139_6,c).
mass_difference(atom_139_6,0).
charge(atom_139_6,0).
atom_atom_mapping_number(atom_139_6,0).
is_atom(atom_139_7).
atom_number(molecule139,atom_139_7,7).
atom_coordinate_x(atom_139_7,5.7563).
atom_coordinate_y(atom_139_7,-3.9873).
atom_coordinate_z(atom_139_7,0.0000).
atom_symbol(atom_139_7,c).
mass_difference(atom_139_7,0).
charge(atom_139_7,0).
atom_atom_mapping_number(atom_139_7,0).
is_atom(atom_139_8).
atom_number(molecule139,atom_139_8,8).
atom_coordinate_x(atom_139_8,4.6092).
atom_coordinate_y(atom_139_8,-3.3239).
atom_coordinate_z(atom_139_8,0.0000).
atom_symbol(atom_139_8,c).
mass_difference(atom_139_8,0).
charge(atom_139_8,0).
atom_atom_mapping_number(atom_139_8,0).
is_atom(atom_139_9).
atom_number(molecule139,atom_139_9,9).
atom_coordinate_x(atom_139_9,2.3012).
atom_coordinate_y(atom_139_9,-1.9902).
atom_coordinate_z(atom_139_9,0.0000).
atom_symbol(atom_139_9,c).
mass_difference(atom_139_9,0).
charge(atom_139_9,0).
atom_atom_mapping_number(atom_139_9,0).
is_atom(atom_139_10).
atom_number(molecule139,atom_139_10,10).
atom_coordinate_x(atom_139_10,2.3012).
atom_coordinate_y(atom_139_10,-3.3239).
atom_coordinate_z(atom_139_10,0.0000).
atom_symbol(atom_139_10,c).
mass_difference(atom_139_10,0).
charge(atom_139_10,0).
atom_atom_mapping_number(atom_139_10,0).
is_atom(atom_139_11).
atom_number(molecule139,atom_139_11,11).
atom_coordinate_x(atom_139_11,3.4552).
atom_coordinate_y(atom_139_11,-3.9873).
atom_coordinate_z(atom_139_11,0.0000).
atom_symbol(atom_139_11,o).
mass_difference(atom_139_11,0).
charge(atom_139_11,0).
atom_atom_mapping_number(atom_139_11,0).
is_atom(atom_139_12).
atom_number(molecule139,atom_139_12,12).
atom_coordinate_x(atom_139_12,1.1540).
atom_coordinate_y(atom_139_12,-3.9873).
atom_coordinate_z(atom_139_12,0.0000).
atom_symbol(atom_139_12,c).
mass_difference(atom_139_12,0).
charge(atom_139_12,0).
atom_atom_mapping_number(atom_139_12,0).
is_atom(atom_139_13).
atom_number(molecule139,atom_139_13,13).
atom_coordinate_x(atom_139_13,0.0000).
atom_coordinate_y(atom_139_13,-3.3239).
atom_coordinate_z(atom_139_13,0.0000).
atom_symbol(atom_139_13,c).
mass_difference(atom_139_13,0).
charge(atom_139_13,0).
atom_atom_mapping_number(atom_139_13,0).
is_atom(atom_139_14).
atom_number(molecule139,atom_139_14,14).
atom_coordinate_x(atom_139_14,0.0000).
atom_coordinate_y(atom_139_14,-1.9902).
atom_coordinate_z(atom_139_14,0.0000).
atom_symbol(atom_139_14,c).
mass_difference(atom_139_14,0).
charge(atom_139_14,0).
atom_atom_mapping_number(atom_139_14,0).
is_atom(atom_139_15).
atom_number(molecule139,atom_139_15,15).
atom_coordinate_x(atom_139_15,1.1540).
atom_coordinate_y(atom_139_15,-1.3268).
atom_coordinate_z(atom_139_15,0.0000).
atom_symbol(atom_139_15,c).
mass_difference(atom_139_15,0).
charge(atom_139_15,0).
atom_atom_mapping_number(atom_139_15,0).
dsstox_rid(molecule139,22446).
dsstox_cid(molecule139,2446).
dsstox_generic_sid(molecule139,22446).
% constc320523109cfd8a240777c999522bb82c486036a913213aa72c6b7f1 --> 139_NCTRER_v4b
dsstox_fileid(molecule139,constc320523109cfd8a240777c999522bb82c486036a913213aa72c6b7f1).
structure_formula(molecule139,c13h12o2).
structure_molecularweight(molecule139,200.2366).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule139,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule139,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule139,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const92a6f616b913733bb118338787a7989bed330bccdf4146221e8eb47b --> bis(2-hydroxyphenyl)methane
testsubstance_chemicalname(molecule139,const92a6f616b913733bb118338787a7989bed330bccdf4146221e8eb47b).
% const4be090121e98962546409555c576c608aad1024e08b7305e8f510f5f --> 2467-02-9
testsubstance_casrn(molecule139,const4be090121e98962546409555c576c608aad1024e08b7305e8f510f5f).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule139,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constc405052ff24a9420fd2f76fc4dbfaec065a40f0952b0cc2bae9f31d2 --> 2,2'-methylenediphenol
structure_chemicalname_iupac(molecule139,constc405052ff24a9420fd2f76fc4dbfaec065a40f0952b0cc2bae9f31d2).
% const961d84c97ecc8ccd6674814f108915e2ae325f1a4c7a7854d27838d1 --> C(C1=C(O)C=CC=C1)C2=C(O)C=CC=C2
structure_smiles(molecule139,const961d84c97ecc8ccd6674814f108915e2ae325f1a4c7a7854d27838d1).
% const961d84c97ecc8ccd6674814f108915e2ae325f1a4c7a7854d27838d1 --> C(C1=C(O)C=CC=C1)C2=C(O)C=CC=C2
structure_parent_smiles(molecule139,const961d84c97ecc8ccd6674814f108915e2ae325f1a4c7a7854d27838d1).
% constffac5862a04903d92adac6d2f71ccd598a9bf3a495bc24b76d8807f7 --> InChI=1/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2
structure_inchi(molecule139,constffac5862a04903d92adac6d2f71ccd598a9bf3a495bc24b76d8807f7).
% constca2532d8244610c5fcda5758e31b6d8c41eba66a431a9995662e43ab --> MQCPOLNSJCWPGT-UHFFFAOYAP
structure_inchikey(molecule139,constca2532d8244610c5fcda5758e31b6d8c41eba66a431a9995662e43ab).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule139,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule139,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule139,rat).
% const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162 --> Diphenylmethanes Diphenolalkanes
chemclass_erb(molecule139,const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162).
er_rba(molecule139,0).
log_er_rba(molecule139,-10000).
mean_er_rba_chemclass(molecule139,0.0087).
f1_ring(molecule139,1).
f2_aromaticring(molecule139,1).
f3_phenolicring(molecule139,1).
f4_heteroatom(molecule139,0).
f5_phenol3nphenyl(molecule139,1).
f6_otherkeyfeatures(molecule139,0).
logp(molecule139,3.06).
% const599b8f896516b70aec70b1e202ae1ee4dc238a419e8f10788444e942 --> same as bisphenol F, structure not included in Fig 4A although name incorrectly listed
note_nctrer(molecule139,const599b8f896516b70aec70b1e202ae1ee4dc238a419e8f10788444e942).
number_of_atoms(molecule140,9).
number_of_bonds(molecule140,9).
number_of_atom_lists(molecule140,0).
has_binding_with(atom_140_1,atom_140_2).
first_bound_atom(bond3016,atom_140_1).
second_bound_atom(bond3016,atom_140_2).
single_bond(bond3016).
non_stereo_bond(bond3016).
either_ring_or_chain_topology(bond3016).
unmarked(bond3016).
has_binding_with(atom_140_2,atom_140_3).
first_bound_atom(bond3017,atom_140_2).
second_bound_atom(bond3017,atom_140_3).
double_bond(bond3017).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3017).
either_ring_or_chain_topology(bond3017).
unmarked(bond3017).
has_binding_with(atom_140_2,atom_140_9).
first_bound_atom(bond3018,atom_140_2).
second_bound_atom(bond3018,atom_140_9).
single_bond(bond3018).
non_stereo_bond(bond3018).
either_ring_or_chain_topology(bond3018).
unmarked(bond3018).
has_binding_with(atom_140_3,atom_140_4).
first_bound_atom(bond3019,atom_140_3).
second_bound_atom(bond3019,atom_140_4).
single_bond(bond3019).
non_stereo_bond(bond3019).
either_ring_or_chain_topology(bond3019).
unmarked(bond3019).
has_binding_with(atom_140_4,atom_140_5).
first_bound_atom(bond3020,atom_140_4).
second_bound_atom(bond3020,atom_140_5).
double_bond(bond3020).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3020).
either_ring_or_chain_topology(bond3020).
unmarked(bond3020).
has_binding_with(atom_140_5,atom_140_6).
first_bound_atom(bond3021,atom_140_5).
second_bound_atom(bond3021,atom_140_6).
single_bond(bond3021).
non_stereo_bond(bond3021).
either_ring_or_chain_topology(bond3021).
unmarked(bond3021).
has_binding_with(atom_140_5,atom_140_8).
first_bound_atom(bond3022,atom_140_5).
second_bound_atom(bond3022,atom_140_8).
single_bond(bond3022).
non_stereo_bond(bond3022).
either_ring_or_chain_topology(bond3022).
unmarked(bond3022).
has_binding_with(atom_140_6,atom_140_7).
first_bound_atom(bond3023,atom_140_6).
second_bound_atom(bond3023,atom_140_7).
single_bond(bond3023).
non_stereo_bond(bond3023).
either_ring_or_chain_topology(bond3023).
unmarked(bond3023).
has_binding_with(atom_140_8,atom_140_9).
first_bound_atom(bond3024,atom_140_8).
second_bound_atom(bond3024,atom_140_9).
double_bond(bond3024).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3024).
either_ring_or_chain_topology(bond3024).
unmarked(bond3024).
is_atom(atom_140_1).
atom_number(molecule140,atom_140_1,1).
atom_coordinate_x(atom_140_1,5.9806).
atom_coordinate_y(atom_140_1,-1.1542).
atom_coordinate_z(atom_140_1,0.0000).
atom_symbol(atom_140_1,o).
mass_difference(atom_140_1,0).
charge(atom_140_1,0).
atom_atom_mapping_number(atom_140_1,0).
is_atom(atom_140_2).
atom_number(molecule140,atom_140_2,2).
atom_coordinate_x(atom_140_2,4.6529).
atom_coordinate_y(atom_140_2,-1.1542).
atom_coordinate_z(atom_140_2,0.0000).
atom_symbol(atom_140_2,c).
mass_difference(atom_140_2,0).
charge(atom_140_2,0).
atom_atom_mapping_number(atom_140_2,0).
is_atom(atom_140_3).
atom_number(molecule140,atom_140_3,3).
atom_coordinate_x(atom_140_3,3.9890).
atom_coordinate_y(atom_140_3,-2.3025).
atom_coordinate_z(atom_140_3,0.0000).
atom_symbol(atom_140_3,c).
mass_difference(atom_140_3,0).
charge(atom_140_3,0).
atom_atom_mapping_number(atom_140_3,0).
is_atom(atom_140_4).
atom_number(molecule140,atom_140_4,4).
atom_coordinate_x(atom_140_4,2.6554).
atom_coordinate_y(atom_140_4,-2.3025).
atom_coordinate_z(atom_140_4,0.0000).
atom_symbol(atom_140_4,c).
mass_difference(atom_140_4,0).
charge(atom_140_4,0).
atom_atom_mapping_number(atom_140_4,0).
is_atom(atom_140_5).
atom_number(molecule140,atom_140_5,5).
atom_coordinate_x(atom_140_5,1.9915).
atom_coordinate_y(atom_140_5,-1.1542).
atom_coordinate_z(atom_140_5,0.0000).
atom_symbol(atom_140_5,c).
mass_difference(atom_140_5,0).
charge(atom_140_5,0).
atom_atom_mapping_number(atom_140_5,0).
is_atom(atom_140_6).
atom_number(molecule140,atom_140_6,6).
atom_coordinate_x(atom_140_6,0.6638).
atom_coordinate_y(atom_140_6,-1.1542).
atom_coordinate_z(atom_140_6,0.0000).
atom_symbol(atom_140_6,c).
mass_difference(atom_140_6,0).
charge(atom_140_6,0).
atom_atom_mapping_number(atom_140_6,0).
is_atom(atom_140_7).
atom_number(molecule140,atom_140_7,7).
atom_coordinate_x(atom_140_7,0.0000).
atom_coordinate_y(atom_140_7,0.0000).
atom_coordinate_z(atom_140_7,0.0000).
atom_symbol(atom_140_7,c).
mass_difference(atom_140_7,0).
charge(atom_140_7,0).
atom_atom_mapping_number(atom_140_7,0).
is_atom(atom_140_8).
atom_number(molecule140,atom_140_8,8).
atom_coordinate_x(atom_140_8,2.6554).
atom_coordinate_y(atom_140_8,0.0000).
atom_coordinate_z(atom_140_8,0.0000).
atom_symbol(atom_140_8,c).
mass_difference(atom_140_8,0).
charge(atom_140_8,0).
atom_atom_mapping_number(atom_140_8,0).
is_atom(atom_140_9).
atom_number(molecule140,atom_140_9,9).
atom_coordinate_x(atom_140_9,3.9890).
atom_coordinate_y(atom_140_9,0.0000).
atom_coordinate_z(atom_140_9,0.0000).
atom_symbol(atom_140_9,c).
mass_difference(atom_140_9,0).
charge(atom_140_9,0).
atom_atom_mapping_number(atom_140_9,0).
dsstox_rid(molecule140,22447).
dsstox_cid(molecule140,1977).
dsstox_generic_sid(molecule140,21977).
% constf7326c76f2c2abd20c75d77cd3ba6973fba616563883176fd68c9c01 --> 140_NCTRER_v4b
dsstox_fileid(molecule140,constf7326c76f2c2abd20c75d77cd3ba6973fba616563883176fd68c9c01).
structure_formula(molecule140,c8h10o).
structure_molecularweight(molecule140,122.1644).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule140,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule140,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule140,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const299dd35bde16a216c1e490bd5fcb19cb1db0aa9886ea0497f162fa9d --> 4-ethylphenol
testsubstance_chemicalname(molecule140,const299dd35bde16a216c1e490bd5fcb19cb1db0aa9886ea0497f162fa9d).
% const436b2181c59a5b0b8470adcded5191e01e87e770c3b653221c594ff9 --> 123-07-9
testsubstance_casrn(molecule140,const436b2181c59a5b0b8470adcded5191e01e87e770c3b653221c594ff9).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule140,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const299dd35bde16a216c1e490bd5fcb19cb1db0aa9886ea0497f162fa9d --> 4-ethylphenol
structure_chemicalname_iupac(molecule140,const299dd35bde16a216c1e490bd5fcb19cb1db0aa9886ea0497f162fa9d).
% conste4639306fde1852aca0d1a982c718580e07056d990e48248bed89c40 --> OC1=CC=C(CC)C=C1
structure_smiles(molecule140,conste4639306fde1852aca0d1a982c718580e07056d990e48248bed89c40).
% conste4639306fde1852aca0d1a982c718580e07056d990e48248bed89c40 --> OC1=CC=C(CC)C=C1
structure_parent_smiles(molecule140,conste4639306fde1852aca0d1a982c718580e07056d990e48248bed89c40).
% const3f68539638f091a206cfdc05fb0f9f4ae9838e9163a12a6912e8a960 --> InChI=1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
structure_inchi(molecule140,const3f68539638f091a206cfdc05fb0f9f4ae9838e9163a12a6912e8a960).
% const345b2e9274e0bdcf05091f5a3811e61b7944a1442c9678efca6856cb --> HXDOZKJGKXYMEW-UHFFFAOYAF
structure_inchikey(molecule140,const345b2e9274e0bdcf05091f5a3811e61b7944a1442c9678efca6856cb).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule140,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule140,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule140,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule140,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule140,0.00006).
log_er_rba(molecule140,-4.17).
mean_er_rba_chemclass(molecule140,0.00088).
f1_ring(molecule140,1).
f2_aromaticring(molecule140,1).
f3_phenolicring(molecule140,1).
f4_heteroatom(molecule140,0).
f5_phenol3nphenyl(molecule140,0).
f6_otherkeyfeatures(molecule140,1).
logp(molecule140,2.55).
number_of_atoms(molecule141,19).
number_of_bonds(molecule141,19).
number_of_atom_lists(molecule141,0).
has_binding_with(atom_141_1,atom_141_2).
first_bound_atom(bond3025,atom_141_1).
second_bound_atom(bond3025,atom_141_2).
single_bond(bond3025).
non_stereo_bond(bond3025).
either_ring_or_chain_topology(bond3025).
unmarked(bond3025).
has_binding_with(atom_141_1,atom_141_11).
first_bound_atom(bond3026,atom_141_1).
second_bound_atom(bond3026,atom_141_11).
single_bond(bond3026).
non_stereo_bond(bond3026).
either_ring_or_chain_topology(bond3026).
unmarked(bond3026).
has_binding_with(atom_141_1,atom_141_15).
first_bound_atom(bond3027,atom_141_1).
second_bound_atom(bond3027,atom_141_15).
single_bond(bond3027).
non_stereo_bond(bond3027).
either_ring_or_chain_topology(bond3027).
unmarked(bond3027).
has_binding_with(atom_141_2,atom_141_3).
first_bound_atom(bond3028,atom_141_2).
second_bound_atom(bond3028,atom_141_3).
single_bond(bond3028).
non_stereo_bond(bond3028).
either_ring_or_chain_topology(bond3028).
unmarked(bond3028).
has_binding_with(atom_141_2,atom_141_7).
first_bound_atom(bond3029,atom_141_2).
second_bound_atom(bond3029,atom_141_7).
double_bond(bond3029).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3029).
either_ring_or_chain_topology(bond3029).
unmarked(bond3029).
has_binding_with(atom_141_3,atom_141_4).
first_bound_atom(bond3030,atom_141_3).
second_bound_atom(bond3030,atom_141_4).
double_bond(bond3030).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3030).
either_ring_or_chain_topology(bond3030).
unmarked(bond3030).
has_binding_with(atom_141_3,atom_141_10).
first_bound_atom(bond3031,atom_141_3).
second_bound_atom(bond3031,atom_141_10).
single_bond(bond3031).
non_stereo_bond(bond3031).
either_ring_or_chain_topology(bond3031).
unmarked(bond3031).
has_binding_with(atom_141_4,atom_141_5).
first_bound_atom(bond3032,atom_141_4).
second_bound_atom(bond3032,atom_141_5).
single_bond(bond3032).
non_stereo_bond(bond3032).
either_ring_or_chain_topology(bond3032).
unmarked(bond3032).
has_binding_with(atom_141_5,atom_141_6).
first_bound_atom(bond3033,atom_141_5).
second_bound_atom(bond3033,atom_141_6).
double_bond(bond3033).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3033).
either_ring_or_chain_topology(bond3033).
unmarked(bond3033).
has_binding_with(atom_141_6,atom_141_7).
first_bound_atom(bond3034,atom_141_6).
second_bound_atom(bond3034,atom_141_7).
single_bond(bond3034).
non_stereo_bond(bond3034).
either_ring_or_chain_topology(bond3034).
unmarked(bond3034).
has_binding_with(atom_141_7,atom_141_8).
first_bound_atom(bond3035,atom_141_7).
second_bound_atom(bond3035,atom_141_8).
single_bond(bond3035).
non_stereo_bond(bond3035).
either_ring_or_chain_topology(bond3035).
unmarked(bond3035).
has_binding_with(atom_141_8,atom_141_9).
first_bound_atom(bond3036,atom_141_8).
second_bound_atom(bond3036,atom_141_9).
single_bond(bond3036).
non_stereo_bond(bond3036).
either_ring_or_chain_topology(bond3036).
unmarked(bond3036).
has_binding_with(atom_141_11,atom_141_12).
first_bound_atom(bond3037,atom_141_11).
second_bound_atom(bond3037,atom_141_12).
double_bond(bond3037).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3037).
either_ring_or_chain_topology(bond3037).
unmarked(bond3037).
has_binding_with(atom_141_11,atom_141_13).
first_bound_atom(bond3038,atom_141_11).
second_bound_atom(bond3038,atom_141_13).
single_bond(bond3038).
non_stereo_bond(bond3038).
either_ring_or_chain_topology(bond3038).
unmarked(bond3038).
has_binding_with(atom_141_13,atom_141_14).
first_bound_atom(bond3039,atom_141_13).
second_bound_atom(bond3039,atom_141_14).
single_bond(bond3039).
non_stereo_bond(bond3039).
either_ring_or_chain_topology(bond3039).
unmarked(bond3039).
has_binding_with(atom_141_15,atom_141_16).
first_bound_atom(bond3040,atom_141_15).
second_bound_atom(bond3040,atom_141_16).
single_bond(bond3040).
non_stereo_bond(bond3040).
either_ring_or_chain_topology(bond3040).
unmarked(bond3040).
has_binding_with(atom_141_15,atom_141_19).
first_bound_atom(bond3041,atom_141_15).
second_bound_atom(bond3041,atom_141_19).
single_bond(bond3041).
non_stereo_bond(bond3041).
either_ring_or_chain_topology(bond3041).
unmarked(bond3041).
has_binding_with(atom_141_16,atom_141_17).
first_bound_atom(bond3042,atom_141_16).
second_bound_atom(bond3042,atom_141_17).
single_bond(bond3042).
non_stereo_bond(bond3042).
either_ring_or_chain_topology(bond3042).
unmarked(bond3042).
has_binding_with(atom_141_17,atom_141_18).
first_bound_atom(bond3043,atom_141_17).
second_bound_atom(bond3043,atom_141_18).
single_bond(bond3043).
non_stereo_bond(bond3043).
either_ring_or_chain_topology(bond3043).
unmarked(bond3043).
is_atom(atom_141_1).
atom_number(molecule141,atom_141_1,1).
atom_coordinate_x(atom_141_1,3.9875).
atom_coordinate_y(atom_141_1,-4.6095).
atom_coordinate_z(atom_141_1,0.0000).
atom_symbol(atom_141_1,n).
mass_difference(atom_141_1,0).
charge(atom_141_1,0).
atom_atom_mapping_number(atom_141_1,0).
is_atom(atom_141_2).
atom_number(molecule141,atom_141_2,2).
atom_coordinate_x(atom_141_2,2.6607).
atom_coordinate_y(atom_141_2,-4.6095).
atom_coordinate_z(atom_141_2,0.0000).
atom_symbol(atom_141_2,c).
mass_difference(atom_141_2,0).
charge(atom_141_2,0).
atom_atom_mapping_number(atom_141_2,0).
is_atom(atom_141_3).
atom_number(molecule141,atom_141_3,3).
atom_coordinate_x(atom_141_3,1.9972).
atom_coordinate_y(atom_141_3,-5.7567).
atom_coordinate_z(atom_141_3,0.0000).
atom_symbol(atom_141_3,c).
mass_difference(atom_141_3,0).
charge(atom_141_3,0).
atom_atom_mapping_number(atom_141_3,0).
is_atom(atom_141_4).
atom_number(molecule141,atom_141_4,4).
atom_coordinate_x(atom_141_4,0.6634).
atom_coordinate_y(atom_141_4,-5.7567).
atom_coordinate_z(atom_141_4,0.0000).
atom_symbol(atom_141_4,c).
mass_difference(atom_141_4,0).
charge(atom_141_4,0).
atom_atom_mapping_number(atom_141_4,0).
is_atom(atom_141_5).
atom_number(molecule141,atom_141_5,5).
atom_coordinate_x(atom_141_5,0.0000).
atom_coordinate_y(atom_141_5,-4.6095).
atom_coordinate_z(atom_141_5,0.0000).
atom_symbol(atom_141_5,c).
mass_difference(atom_141_5,0).
charge(atom_141_5,0).
atom_atom_mapping_number(atom_141_5,0).
is_atom(atom_141_6).
atom_number(molecule141,atom_141_6,6).
atom_coordinate_x(atom_141_6,0.6634).
atom_coordinate_y(atom_141_6,-3.4554).
atom_coordinate_z(atom_141_6,0.0000).
atom_symbol(atom_141_6,c).
mass_difference(atom_141_6,0).
charge(atom_141_6,0).
atom_atom_mapping_number(atom_141_6,0).
is_atom(atom_141_7).
atom_number(molecule141,atom_141_7,7).
atom_coordinate_x(atom_141_7,1.9972).
atom_coordinate_y(atom_141_7,-3.4554).
atom_coordinate_z(atom_141_7,0.0000).
atom_symbol(atom_141_7,c).
mass_difference(atom_141_7,0).
charge(atom_141_7,0).
atom_atom_mapping_number(atom_141_7,0).
is_atom(atom_141_8).
atom_number(molecule141,atom_141_8,8).
atom_coordinate_x(atom_141_8,2.6607).
atom_coordinate_y(atom_141_8,-2.3013).
atom_coordinate_z(atom_141_8,0.0000).
atom_symbol(atom_141_8,c).
mass_difference(atom_141_8,0).
charge(atom_141_8,0).
atom_atom_mapping_number(atom_141_8,0).
is_atom(atom_141_9).
atom_number(molecule141,atom_141_9,9).
atom_coordinate_x(atom_141_9,1.9972).
atom_coordinate_y(atom_141_9,-1.1541).
atom_coordinate_z(atom_141_9,0.0000).
atom_symbol(atom_141_9,c).
mass_difference(atom_141_9,0).
charge(atom_141_9,0).
atom_atom_mapping_number(atom_141_9,0).
is_atom(atom_141_10).
atom_number(molecule141,atom_141_10,10).
atom_coordinate_x(atom_141_10,2.6607).
atom_coordinate_y(atom_141_10,-6.9108).
atom_coordinate_z(atom_141_10,0.0000).
atom_symbol(atom_141_10,c).
mass_difference(atom_141_10,0).
charge(atom_141_10,0).
atom_atom_mapping_number(atom_141_10,0).
is_atom(atom_141_11).
atom_number(molecule141,atom_141_11,11).
atom_coordinate_x(atom_141_11,4.6579).
atom_coordinate_y(atom_141_11,-5.7567).
atom_coordinate_z(atom_141_11,0.0000).
atom_symbol(atom_141_11,c).
mass_difference(atom_141_11,0).
charge(atom_141_11,0).
atom_atom_mapping_number(atom_141_11,0).
is_atom(atom_141_12).
atom_number(molecule141,atom_141_12,12).
atom_coordinate_x(atom_141_12,3.9875).
atom_coordinate_y(atom_141_12,-6.9108).
atom_coordinate_z(atom_141_12,0.0000).
atom_symbol(atom_141_12,o).
mass_difference(atom_141_12,0).
charge(atom_141_12,0).
atom_atom_mapping_number(atom_141_12,0).
is_atom(atom_141_13).
atom_number(molecule141,atom_141_13,13).
atom_coordinate_x(atom_141_13,5.9848).
atom_coordinate_y(atom_141_13,-5.7567).
atom_coordinate_z(atom_141_13,0.0000).
atom_symbol(atom_141_13,c).
mass_difference(atom_141_13,0).
charge(atom_141_13,0).
atom_atom_mapping_number(atom_141_13,0).
is_atom(atom_141_14).
atom_number(molecule141,atom_141_14,14).
atom_coordinate_x(atom_141_14,6.6482).
atom_coordinate_y(atom_141_14,-4.6095).
atom_coordinate_z(atom_141_14,0.0000).
atom_symbol(atom_141_14,cl).
mass_difference(atom_141_14,0).
charge(atom_141_14,0).
atom_atom_mapping_number(atom_141_14,0).
is_atom(atom_141_15).
atom_number(molecule141,atom_141_15,15).
atom_coordinate_x(atom_141_15,4.6579).
atom_coordinate_y(atom_141_15,-3.4554).
atom_coordinate_z(atom_141_15,0.0000).
atom_symbol(atom_141_15,c).
mass_difference(atom_141_15,0).
charge(atom_141_15,0).
atom_atom_mapping_number(atom_141_15,0).
is_atom(atom_141_16).
atom_number(molecule141,atom_141_16,16).
atom_coordinate_x(atom_141_16,3.9875).
atom_coordinate_y(atom_141_16,-2.3013).
atom_coordinate_z(atom_141_16,0.0000).
atom_symbol(atom_141_16,c).
mass_difference(atom_141_16,0).
charge(atom_141_16,0).
atom_atom_mapping_number(atom_141_16,0).
is_atom(atom_141_17).
atom_number(molecule141,atom_141_17,17).
atom_coordinate_x(atom_141_17,4.6579).
atom_coordinate_y(atom_141_17,-1.1541).
atom_coordinate_z(atom_141_17,0.0000).
atom_symbol(atom_141_17,o).
mass_difference(atom_141_17,0).
charge(atom_141_17,0).
atom_atom_mapping_number(atom_141_17,0).
is_atom(atom_141_18).
atom_number(molecule141,atom_141_18,18).
atom_coordinate_x(atom_141_18,3.9875).
atom_coordinate_y(atom_141_18,0.0000).
atom_coordinate_z(atom_141_18,0.0000).
atom_symbol(atom_141_18,c).
mass_difference(atom_141_18,0).
charge(atom_141_18,0).
atom_atom_mapping_number(atom_141_18,0).
is_atom(atom_141_19).
atom_number(molecule141,atom_141_19,19).
atom_coordinate_x(atom_141_19,5.9848).
atom_coordinate_y(atom_141_19,-3.4554).
atom_coordinate_z(atom_141_19,0.0000).
atom_symbol(atom_141_19,c).
mass_difference(atom_141_19,0).
charge(atom_141_19,0).
atom_atom_mapping_number(atom_141_19,0).
dsstox_rid(molecule141,22448).
dsstox_cid(molecule141,2448).
dsstox_generic_sid(molecule141,22448).
% constff1bc992886716ab60567a44f5ec46875bcb55eb24fac34aa690ed57 --> 141_NCTRER_v4b
dsstox_fileid(molecule141,constff1bc992886716ab60567a44f5ec46875bcb55eb24fac34aa690ed57).
structure_formula(molecule141,c15h22clno2).
structure_molecularweight(molecule141,283.7937).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule141,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule141,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule141,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule141,metolachlor).
% constdf52a2ffa01e82d6d74214fdd7f3f5bfb5b90a286916c296dc98f212 --> 51218-45-2
testsubstance_casrn(molecule141,constdf52a2ffa01e82d6d74214fdd7f3f5bfb5b90a286916c296dc98f212).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule141,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const558e20d49b133ec7ed71366afc2a6cc96326a377b0864ea36a62889b --> 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(2-methoxy-1-methylethyl)acetamide
structure_chemicalname_iupac(molecule141,const558e20d49b133ec7ed71366afc2a6cc96326a377b0864ea36a62889b).
% const0bff5858fd688b80e2af5cf56b34b7d1d5d2f7911c268dfe638d360c --> N(C1C(=CC=CC=1CC)C)(C(=O)CCl)C(COC)C
structure_smiles(molecule141,const0bff5858fd688b80e2af5cf56b34b7d1d5d2f7911c268dfe638d360c).
% const0bff5858fd688b80e2af5cf56b34b7d1d5d2f7911c268dfe638d360c --> N(C1C(=CC=CC=1CC)C)(C(=O)CCl)C(COC)C
structure_parent_smiles(molecule141,const0bff5858fd688b80e2af5cf56b34b7d1d5d2f7911c268dfe638d360c).
% const8ff723a533401c9a3a042ada730069d1486fe0d81aa4d6ebaf44ead4 --> InChI=1/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
structure_inchi(molecule141,const8ff723a533401c9a3a042ada730069d1486fe0d81aa4d6ebaf44ead4).
% const835d8681d1f59d23f48cf5a89ce510a9af0078e1c0485d5c87caf3d1 --> WVQBLGZPHOPPFO-UHFFFAOYAS
structure_inchikey(molecule141,const835d8681d1f59d23f48cf5a89ce510a9af0078e1c0485d5c87caf3d1).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule141,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule141,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule141,rat).
chemclass_erb(molecule141,misc).
er_rba(molecule141,0).
log_er_rba(molecule141,-10000).
f1_ring(molecule141,1).
f2_aromaticring(molecule141,1).
f3_phenolicring(molecule141,0).
f4_heteroatom(molecule141,0).
f5_phenol3nphenyl(molecule141,0).
f6_otherkeyfeatures(molecule141,0).
logp(molecule141,3.24).
number_of_atoms(molecule142,7).
number_of_bonds(molecule142,7).
number_of_atom_lists(molecule142,0).
has_binding_with(atom_142_1,atom_142_2).
first_bound_atom(bond3044,atom_142_1).
second_bound_atom(bond3044,atom_142_2).
single_bond(bond3044).
non_stereo_bond(bond3044).
either_ring_or_chain_topology(bond3044).
unmarked(bond3044).
has_binding_with(atom_142_2,atom_142_3).
first_bound_atom(bond3045,atom_142_2).
second_bound_atom(bond3045,atom_142_3).
double_bond(bond3045).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3045).
either_ring_or_chain_topology(bond3045).
unmarked(bond3045).
has_binding_with(atom_142_2,atom_142_7).
first_bound_atom(bond3046,atom_142_2).
second_bound_atom(bond3046,atom_142_7).
single_bond(bond3046).
non_stereo_bond(bond3046).
either_ring_or_chain_topology(bond3046).
unmarked(bond3046).
has_binding_with(atom_142_3,atom_142_4).
first_bound_atom(bond3047,atom_142_3).
second_bound_atom(bond3047,atom_142_4).
single_bond(bond3047).
non_stereo_bond(bond3047).
either_ring_or_chain_topology(bond3047).
unmarked(bond3047).
has_binding_with(atom_142_4,atom_142_5).
first_bound_atom(bond3048,atom_142_4).
second_bound_atom(bond3048,atom_142_5).
double_bond(bond3048).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3048).
either_ring_or_chain_topology(bond3048).
unmarked(bond3048).
has_binding_with(atom_142_5,atom_142_6).
first_bound_atom(bond3049,atom_142_5).
second_bound_atom(bond3049,atom_142_6).
single_bond(bond3049).
non_stereo_bond(bond3049).
either_ring_or_chain_topology(bond3049).
unmarked(bond3049).
has_binding_with(atom_142_6,atom_142_7).
first_bound_atom(bond3050,atom_142_6).
second_bound_atom(bond3050,atom_142_7).
double_bond(bond3050).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3050).
either_ring_or_chain_topology(bond3050).
unmarked(bond3050).
is_atom(atom_142_1).
atom_number(molecule142,atom_142_1,1).
atom_coordinate_x(atom_142_1,0.0000).
atom_coordinate_y(atom_142_1,-1.1496).
atom_coordinate_z(atom_142_1,0.0000).
atom_symbol(atom_142_1,o).
mass_difference(atom_142_1,0).
charge(atom_142_1,0).
atom_atom_mapping_number(atom_142_1,0).
is_atom(atom_142_2).
atom_number(molecule142,atom_142_2,2).
atom_coordinate_x(atom_142_2,1.3292).
atom_coordinate_y(atom_142_2,-1.1496).
atom_coordinate_z(atom_142_2,0.0000).
atom_symbol(atom_142_2,c).
mass_difference(atom_142_2,0).
charge(atom_142_2,0).
atom_atom_mapping_number(atom_142_2,0).
is_atom(atom_142_3).
atom_number(molecule142,atom_142_3,3).
atom_coordinate_x(atom_142_3,1.9958).
atom_coordinate_y(atom_142_3,0.0000).
atom_coordinate_z(atom_142_3,0.0000).
atom_symbol(atom_142_3,c).
mass_difference(atom_142_3,0).
charge(atom_142_3,0).
atom_atom_mapping_number(atom_142_3,0).
is_atom(atom_142_4).
atom_number(molecule142,atom_142_4,4).
atom_coordinate_x(atom_142_4,3.3250).
atom_coordinate_y(atom_142_4,0.0000).
atom_coordinate_z(atom_142_4,0.0000).
atom_symbol(atom_142_4,c).
mass_difference(atom_142_4,0).
charge(atom_142_4,0).
atom_atom_mapping_number(atom_142_4,0).
is_atom(atom_142_5).
atom_number(molecule142,atom_142_5,5).
atom_coordinate_x(atom_142_5,3.9916).
atom_coordinate_y(atom_142_5,-1.1496).
atom_coordinate_z(atom_142_5,0.0000).
atom_symbol(atom_142_5,c).
mass_difference(atom_142_5,0).
charge(atom_142_5,0).
atom_atom_mapping_number(atom_142_5,0).
is_atom(atom_142_6).
atom_number(molecule142,atom_142_6,6).
atom_coordinate_x(atom_142_6,3.3250).
atom_coordinate_y(atom_142_6,-2.3032).
atom_coordinate_z(atom_142_6,0.0000).
atom_symbol(atom_142_6,c).
mass_difference(atom_142_6,0).
charge(atom_142_6,0).
atom_atom_mapping_number(atom_142_6,0).
is_atom(atom_142_7).
atom_number(molecule142,atom_142_7,7).
atom_coordinate_x(atom_142_7,1.9958).
atom_coordinate_y(atom_142_7,-2.3032).
atom_coordinate_z(atom_142_7,0.0000).
atom_symbol(atom_142_7,c).
mass_difference(atom_142_7,0).
charge(atom_142_7,0).
atom_atom_mapping_number(atom_142_7,0).
dsstox_rid(molecule142,22449).
dsstox_cid(molecule142,1124).
dsstox_generic_sid(molecule142,21124).
% const96a92e1a6048738f0e9a62d624a4e12e72f5c02c8d90c0b96cc56aa9 --> 142_NCTRER_v4b
dsstox_fileid(molecule142,const96a92e1a6048738f0e9a62d624a4e12e72f5c02c8d90c0b96cc56aa9).
structure_formula(molecule142,c6h6o).
structure_molecularweight(molecule142,94.1112).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule142,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule142,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule142,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule142,phenol).
% const2bf96f905b2cdc474a3b841a7b66cd9b9220e4c63c01fa26fd7dfb7c --> 108-95-2
testsubstance_casrn(molecule142,const2bf96f905b2cdc474a3b841a7b66cd9b9220e4c63c01fa26fd7dfb7c).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule142,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
structure_chemicalname_iupac(molecule142,phenol).
% const3e6cce18dc589ee333ef46371ec88aaa4083abdfdff63d07441ec319 --> OC1=CC=CC=C1
structure_smiles(molecule142,const3e6cce18dc589ee333ef46371ec88aaa4083abdfdff63d07441ec319).
% const3e6cce18dc589ee333ef46371ec88aaa4083abdfdff63d07441ec319 --> OC1=CC=CC=C1
structure_parent_smiles(molecule142,const3e6cce18dc589ee333ef46371ec88aaa4083abdfdff63d07441ec319).
% const6c4fc7aa709c43a4e50a435a9ef2c86cdddf9dc9d3d9f0a91d7beb7c --> InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
structure_inchi(molecule142,const6c4fc7aa709c43a4e50a435a9ef2c86cdddf9dc9d3d9f0a91d7beb7c).
% const78d0b4be56d6e1d76d5bc49e1e6822ed34c0ea9781b02e4d54fbd1fc --> ISWSIDIOOBJBQZ-UHFFFAOYAI
structure_inchikey(molecule142,const78d0b4be56d6e1d76d5bc49e1e6822ed34c0ea9781b02e4d54fbd1fc).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule142,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule142,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule142,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule142,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule142,0).
log_er_rba(molecule142,-10000).
mean_er_rba_chemclass(molecule142,0.00088).
f1_ring(molecule142,1).
f2_aromaticring(molecule142,1).
f3_phenolicring(molecule142,1).
f4_heteroatom(molecule142,0).
f5_phenol3nphenyl(molecule142,0).
f6_otherkeyfeatures(molecule142,0).
logp(molecule142,1.51).
number_of_atoms(molecule143,22).
number_of_bonds(molecule143,24).
number_of_atom_lists(molecule143,0).
has_binding_with(atom_143_1,atom_143_6).
first_bound_atom(bond3051,atom_143_1).
second_bound_atom(bond3051,atom_143_6).
single_bond(bond3051).
non_stereo_bond(bond3051).
either_ring_or_chain_topology(bond3051).
unmarked(bond3051).
has_binding_with(atom_143_1,atom_143_2).
first_bound_atom(bond3052,atom_143_1).
second_bound_atom(bond3052,atom_143_2).
double_bond(bond3052).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3052).
either_ring_or_chain_topology(bond3052).
unmarked(bond3052).
has_binding_with(atom_143_2,atom_143_3).
first_bound_atom(bond3053,atom_143_2).
second_bound_atom(bond3053,atom_143_3).
single_bond(bond3053).
non_stereo_bond(bond3053).
either_ring_or_chain_topology(bond3053).
unmarked(bond3053).
has_binding_with(atom_143_2,atom_143_20).
first_bound_atom(bond3054,atom_143_2).
second_bound_atom(bond3054,atom_143_20).
single_bond(bond3054).
non_stereo_bond(bond3054).
either_ring_or_chain_topology(bond3054).
unmarked(bond3054).
has_binding_with(atom_143_3,atom_143_4).
first_bound_atom(bond3055,atom_143_3).
second_bound_atom(bond3055,atom_143_4).
double_bond(bond3055).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3055).
either_ring_or_chain_topology(bond3055).
unmarked(bond3055).
has_binding_with(atom_143_4,atom_143_5).
first_bound_atom(bond3056,atom_143_4).
second_bound_atom(bond3056,atom_143_5).
single_bond(bond3056).
non_stereo_bond(bond3056).
either_ring_or_chain_topology(bond3056).
unmarked(bond3056).
has_binding_with(atom_143_4,atom_143_19).
first_bound_atom(bond3057,atom_143_4).
second_bound_atom(bond3057,atom_143_19).
single_bond(bond3057).
non_stereo_bond(bond3057).
either_ring_or_chain_topology(bond3057).
unmarked(bond3057).
has_binding_with(atom_143_5,atom_143_8).
first_bound_atom(bond3058,atom_143_5).
second_bound_atom(bond3058,atom_143_8).
single_bond(bond3058).
non_stereo_bond(bond3058).
either_ring_or_chain_topology(bond3058).
unmarked(bond3058).
has_binding_with(atom_143_5,atom_143_6).
first_bound_atom(bond3059,atom_143_5).
second_bound_atom(bond3059,atom_143_6).
double_bond(bond3059).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3059).
either_ring_or_chain_topology(bond3059).
unmarked(bond3059).
has_binding_with(atom_143_6,atom_143_7).
first_bound_atom(bond3060,atom_143_6).
second_bound_atom(bond3060,atom_143_7).
single_bond(bond3060).
non_stereo_bond(bond3060).
either_ring_or_chain_topology(bond3060).
unmarked(bond3060).
has_binding_with(atom_143_7,atom_143_10).
first_bound_atom(bond3061,atom_143_7).
second_bound_atom(bond3061,atom_143_10).
single_bond(bond3061).
non_stereo_bond(bond3061).
either_ring_or_chain_topology(bond3061).
unmarked(bond3061).
has_binding_with(atom_143_8,atom_143_9).
first_bound_atom(bond3062,atom_143_8).
second_bound_atom(bond3062,atom_143_9).
single_bond(bond3062).
non_stereo_bond(bond3062).
either_ring_or_chain_topology(bond3062).
unmarked(bond3062).
has_binding_with(atom_143_8,atom_143_17).
first_bound_atom(bond3063,atom_143_8).
second_bound_atom(bond3063,atom_143_17).
double_bond(bond3063).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3063).
either_ring_or_chain_topology(bond3063).
unmarked(bond3063).
has_binding_with(atom_143_9,atom_143_10).
first_bound_atom(bond3064,atom_143_9).
second_bound_atom(bond3064,atom_143_10).
single_bond(bond3064).
non_stereo_bond(bond3064).
either_ring_or_chain_topology(bond3064).
unmarked(bond3064).
has_binding_with(atom_143_9,atom_143_21).
first_bound_atom(bond3065,atom_143_9).
second_bound_atom(bond3065,atom_143_21).
single_bond(bond3065).
single_bond_down_stereochemistry(bond3065).
either_ring_or_chain_topology(bond3065).
unmarked(bond3065).
has_binding_with(atom_143_10,atom_143_12).
first_bound_atom(bond3066,atom_143_10).
second_bound_atom(bond3066,atom_143_12).
single_bond(bond3066).
single_bond_up_stereochemistry(bond3066).
either_ring_or_chain_topology(bond3066).
unmarked(bond3066).
has_binding_with(atom_143_11,atom_143_16).
first_bound_atom(bond3067,atom_143_11).
second_bound_atom(bond3067,atom_143_16).
single_bond(bond3067).
non_stereo_bond(bond3067).
either_ring_or_chain_topology(bond3067).
unmarked(bond3067).
has_binding_with(atom_143_11,atom_143_12).
first_bound_atom(bond3068,atom_143_11).
second_bound_atom(bond3068,atom_143_12).
double_bond(bond3068).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3068).
either_ring_or_chain_topology(bond3068).
unmarked(bond3068).
has_binding_with(atom_143_12,atom_143_13).
first_bound_atom(bond3069,atom_143_12).
second_bound_atom(bond3069,atom_143_13).
single_bond(bond3069).
non_stereo_bond(bond3069).
either_ring_or_chain_topology(bond3069).
unmarked(bond3069).
has_binding_with(atom_143_13,atom_143_14).
first_bound_atom(bond3070,atom_143_13).
second_bound_atom(bond3070,atom_143_14).
double_bond(bond3070).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3070).
either_ring_or_chain_topology(bond3070).
unmarked(bond3070).
has_binding_with(atom_143_14,atom_143_15).
first_bound_atom(bond3071,atom_143_14).
second_bound_atom(bond3071,atom_143_15).
single_bond(bond3071).
non_stereo_bond(bond3071).
either_ring_or_chain_topology(bond3071).
unmarked(bond3071).
has_binding_with(atom_143_15,atom_143_16).
first_bound_atom(bond3072,atom_143_15).
second_bound_atom(bond3072,atom_143_16).
double_bond(bond3072).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3072).
either_ring_or_chain_topology(bond3072).
unmarked(bond3072).
has_binding_with(atom_143_15,atom_143_18).
first_bound_atom(bond3073,atom_143_15).
second_bound_atom(bond3073,atom_143_18).
single_bond(bond3073).
non_stereo_bond(bond3073).
either_ring_or_chain_topology(bond3073).
unmarked(bond3073).
has_binding_with(atom_143_16,atom_143_22).
first_bound_atom(bond3074,atom_143_16).
second_bound_atom(bond3074,atom_143_22).
single_bond(bond3074).
non_stereo_bond(bond3074).
either_ring_or_chain_topology(bond3074).
unmarked(bond3074).
is_atom(atom_143_1).
atom_number(molecule143,atom_143_1,1).
atom_coordinate_x(atom_143_1,2.2962).
atom_coordinate_y(atom_143_1,-3.9925).
atom_coordinate_z(atom_143_1,0.0000).
atom_symbol(atom_143_1,c).
mass_difference(atom_143_1,0).
charge(atom_143_1,0).
atom_atom_mapping_number(atom_143_1,0).
is_atom(atom_143_2).
atom_number(molecule143,atom_143_2,2).
atom_coordinate_x(atom_143_2,1.1378).
atom_coordinate_y(atom_143_2,-3.3202).
atom_coordinate_z(atom_143_2,0.0000).
atom_symbol(atom_143_2,c).
mass_difference(atom_143_2,0).
charge(atom_143_2,0).
atom_atom_mapping_number(atom_143_2,0).
is_atom(atom_143_3).
atom_number(molecule143,atom_143_3,3).
atom_coordinate_x(atom_143_3,1.1378).
atom_coordinate_y(atom_143_3,-1.9859).
atom_coordinate_z(atom_143_3,0.0000).
atom_symbol(atom_143_3,c).
mass_difference(atom_143_3,0).
charge(atom_143_3,0).
atom_atom_mapping_number(atom_143_3,0).
is_atom(atom_143_4).
atom_number(molecule143,atom_143_4,4).
atom_coordinate_x(atom_143_4,2.2962).
atom_coordinate_y(atom_143_4,-1.3239).
atom_coordinate_z(atom_143_4,0.0000).
atom_symbol(atom_143_4,c).
mass_difference(atom_143_4,0).
charge(atom_143_4,0).
atom_atom_mapping_number(atom_143_4,0).
is_atom(atom_143_5).
atom_number(molecule143,atom_143_5,5).
atom_coordinate_x(atom_143_5,3.4443).
atom_coordinate_y(atom_143_5,-1.9859).
atom_coordinate_z(atom_143_5,0.0000).
atom_symbol(atom_143_5,c).
mass_difference(atom_143_5,0).
charge(atom_143_5,0).
atom_atom_mapping_number(atom_143_5,0).
is_atom(atom_143_6).
atom_number(molecule143,atom_143_6,6).
atom_coordinate_x(atom_143_6,3.4443).
atom_coordinate_y(atom_143_6,-3.3202).
atom_coordinate_z(atom_143_6,0.0000).
atom_symbol(atom_143_6,c).
mass_difference(atom_143_6,0).
charge(atom_143_6,0).
atom_atom_mapping_number(atom_143_6,0).
is_atom(atom_143_7).
atom_number(molecule143,atom_143_7,7).
atom_coordinate_x(atom_143_7,4.5924).
atom_coordinate_y(atom_143_7,-3.9925).
atom_coordinate_z(atom_143_7,0.0000).
atom_symbol(atom_143_7,o).
mass_difference(atom_143_7,0).
charge(atom_143_7,0).
atom_atom_mapping_number(atom_143_7,0).
is_atom(atom_143_8).
atom_number(molecule143,atom_143_8,8).
atom_coordinate_x(atom_143_8,4.5924).
atom_coordinate_y(atom_143_8,-1.3239).
atom_coordinate_z(atom_143_8,0.0000).
atom_symbol(atom_143_8,c).
mass_difference(atom_143_8,0).
charge(atom_143_8,0).
atom_atom_mapping_number(atom_143_8,0).
is_atom(atom_143_9).
atom_number(molecule143,atom_143_9,9).
atom_coordinate_x(atom_143_9,5.7509).
atom_coordinate_y(atom_143_9,-1.9859).
atom_coordinate_z(atom_143_9,0.0000).
atom_symbol(atom_143_9,c).
mass_difference(atom_143_9,0).
charge(atom_143_9,0).
atom_atom_mapping_number(atom_143_9,0).
is_atom(atom_143_10).
atom_number(molecule143,atom_143_10,10).
atom_coordinate_x(atom_143_10,5.7509).
atom_coordinate_y(atom_143_10,-3.3202).
atom_coordinate_z(atom_143_10,0.0000).
atom_symbol(atom_143_10,c).
mass_difference(atom_143_10,0).
charge(atom_143_10,0).
atom_atom_mapping_number(atom_143_10,0).
is_atom(atom_143_11).
atom_number(molecule143,atom_143_11,11).
atom_coordinate_x(atom_143_11,6.8990).
atom_coordinate_y(atom_143_11,-5.3165).
atom_coordinate_z(atom_143_11,0.0000).
atom_symbol(atom_143_11,c).
mass_difference(atom_143_11,0).
charge(atom_143_11,0).
atom_atom_mapping_number(atom_143_11,0).
is_atom(atom_143_12).
atom_number(molecule143,atom_143_12,12).
atom_coordinate_x(atom_143_12,6.8990).
atom_coordinate_y(atom_143_12,-3.9925).
atom_coordinate_z(atom_143_12,0.0000).
atom_symbol(atom_143_12,c).
mass_difference(atom_143_12,0).
charge(atom_143_12,0).
atom_atom_mapping_number(atom_143_12,0).
is_atom(atom_143_13).
atom_number(molecule143,atom_143_13,13).
atom_coordinate_x(atom_143_13,8.0471).
atom_coordinate_y(atom_143_13,-3.3202).
atom_coordinate_z(atom_143_13,0.0000).
atom_symbol(atom_143_13,c).
mass_difference(atom_143_13,0).
charge(atom_143_13,0).
atom_atom_mapping_number(atom_143_13,0).
is_atom(atom_143_14).
atom_number(molecule143,atom_143_14,14).
atom_coordinate_x(atom_143_14,9.2055).
atom_coordinate_y(atom_143_14,-3.9925).
atom_coordinate_z(atom_143_14,0.0000).
atom_symbol(atom_143_14,c).
mass_difference(atom_143_14,0).
charge(atom_143_14,0).
atom_atom_mapping_number(atom_143_14,0).
is_atom(atom_143_15).
atom_number(molecule143,atom_143_15,15).
atom_coordinate_x(atom_143_15,9.2055).
atom_coordinate_y(atom_143_15,-5.3165).
atom_coordinate_z(atom_143_15,0.0000).
atom_symbol(atom_143_15,c).
mass_difference(atom_143_15,0).
charge(atom_143_15,0).
atom_atom_mapping_number(atom_143_15,0).
is_atom(atom_143_16).
atom_number(molecule143,atom_143_16,16).
atom_coordinate_x(atom_143_16,8.0471).
atom_coordinate_y(atom_143_16,-5.9888).
atom_coordinate_z(atom_143_16,0.0000).
atom_symbol(atom_143_16,c).
mass_difference(atom_143_16,0).
charge(atom_143_16,0).
atom_atom_mapping_number(atom_143_16,0).
is_atom(atom_143_17).
atom_number(molecule143,atom_143_17,17).
atom_coordinate_x(atom_143_17,4.5924).
atom_coordinate_y(atom_143_17,0.0000).
atom_coordinate_z(atom_143_17,0.0000).
atom_symbol(atom_143_17,o).
mass_difference(atom_143_17,0).
charge(atom_143_17,0).
atom_atom_mapping_number(atom_143_17,0).
is_atom(atom_143_18).
atom_number(molecule143,atom_143_18,18).
atom_coordinate_x(atom_143_18,10.3433).
atom_coordinate_y(atom_143_18,-5.9888).
atom_coordinate_z(atom_143_18,0.0000).
atom_symbol(atom_143_18,o).
mass_difference(atom_143_18,0).
charge(atom_143_18,0).
atom_atom_mapping_number(atom_143_18,0).
is_atom(atom_143_19).
atom_number(molecule143,atom_143_19,19).
atom_coordinate_x(atom_143_19,2.2962).
atom_coordinate_y(atom_143_19,0.0000).
atom_coordinate_z(atom_143_19,0.0000).
atom_symbol(atom_143_19,o).
mass_difference(atom_143_19,0).
charge(atom_143_19,0).
atom_atom_mapping_number(atom_143_19,0).
is_atom(atom_143_20).
atom_number(molecule143,atom_143_20,20).
atom_coordinate_x(atom_143_20,0.0000).
atom_coordinate_y(atom_143_20,-3.9925).
atom_coordinate_z(atom_143_20,0.0000).
atom_symbol(atom_143_20,o).
mass_difference(atom_143_20,0).
charge(atom_143_20,0).
atom_atom_mapping_number(atom_143_20,0).
is_atom(atom_143_21).
atom_number(molecule143,atom_143_21,21).
atom_coordinate_x(atom_143_21,6.8990).
atom_coordinate_y(atom_143_21,-1.3239).
atom_coordinate_z(atom_143_21,0.0000).
atom_symbol(atom_143_21,o).
mass_difference(atom_143_21,0).
charge(atom_143_21,0).
atom_atom_mapping_number(atom_143_21,0).
is_atom(atom_143_22).
atom_number(molecule143,atom_143_22,22).
atom_coordinate_x(atom_143_22,8.0471).
atom_coordinate_y(atom_143_22,-7.3127).
atom_coordinate_z(atom_143_22,0.0000).
atom_symbol(atom_143_22,o).
mass_difference(atom_143_22,0).
charge(atom_143_22,0).
atom_atom_mapping_number(atom_143_22,0).
dsstox_rid(molecule143,22450).
dsstox_cid(molecule143,2450).
dsstox_generic_sid(molecule143,22450).
% const86d9ee2277ea6d258f7a3b90aea68602eefe4f02aa0e042bd1cd4913 --> 143_NCTRER_v4b
dsstox_fileid(molecule143,const86d9ee2277ea6d258f7a3b90aea68602eefe4f02aa0e042bd1cd4913).
structure_formula(molecule143,c15h12o7).
structure_molecularweight(molecule143,304.2556).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule143,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule143,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule143,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule143,taxifolin).
% const8637f77e6a29aaf460e67d2cb3e9b702b0b6cbf3049126ec6396c26b --> 480-18-2
testsubstance_casrn(molecule143,const8637f77e6a29aaf460e67d2cb3e9b702b0b6cbf3049126ec6396c26b).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule143,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% conste8ecfba221db5f7a7003b9c2b4e67ab90d4892c15e491acd797499c6 --> stereochem; tautomers
chemicalnote(molecule143,conste8ecfba221db5f7a7003b9c2b4e67ab90d4892c15e491acd797499c6).
% const6b2e9dd61f1f8d8b0e1b2a170731130e545d30cbb11c3d6cdb521cd1 --> (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydro-4H-chromen-4-one
structure_chemicalname_iupac(molecule143,const6b2e9dd61f1f8d8b0e1b2a170731130e545d30cbb11c3d6cdb521cd1).
% const9642c28854a3672af6c45a2e908196f8a676aaac102dfc50e235a47a --> O=C2C1=C(O[C@H]([C@]3=CC(O)=C(O)C=C3)[C@H]2O)C=C(O)C=C1O
structure_smiles(molecule143,const9642c28854a3672af6c45a2e908196f8a676aaac102dfc50e235a47a).
% const9642c28854a3672af6c45a2e908196f8a676aaac102dfc50e235a47a --> O=C2C1=C(O[C@H]([C@]3=CC(O)=C(O)C=C3)[C@H]2O)C=C(O)C=C1O
structure_parent_smiles(molecule143,const9642c28854a3672af6c45a2e908196f8a676aaac102dfc50e235a47a).
% constd4874a13366b66458656ba3a3c8f42081d4d6c5b0ee5e120e0daa1bf --> InChI=1/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1
structure_inchi(molecule143,constd4874a13366b66458656ba3a3c8f42081d4d6c5b0ee5e120e0daa1bf).
% const1b7db503928e1c583f80768a4dbcda599cf4ef7b05088ad1468e3884 --> CXQWRCVTCMQVQX-LSDHHAIUBE
structure_inchikey(molecule143,const1b7db503928e1c583f80768a4dbcda599cf4ef7b05088ad1468e3884).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule143,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule143,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule143,rat).
% const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c --> Phytoestrogens Flavanones
chemclass_erb(molecule143,const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c).
er_rba(molecule143,0).
log_er_rba(molecule143,-10000).
mean_er_rba_chemclass(molecule143,0.019).
f1_ring(molecule143,1).
f2_aromaticring(molecule143,1).
f3_phenolicring(molecule143,1).
f4_heteroatom(molecule143,0).
f5_phenol3nphenyl(molecule143,1).
f6_otherkeyfeatures(molecule143,0).
logp(molecule143,0.59).
% constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b --> structure modified v4b
note_nctrer(molecule143,constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b).
number_of_atoms(molecule144,20).
number_of_bonds(molecule144,22).
number_of_atom_lists(molecule144,0).
has_binding_with(atom_144_1,atom_144_2).
first_bound_atom(bond3075,atom_144_1).
second_bound_atom(bond3075,atom_144_2).
single_bond(bond3075).
non_stereo_bond(bond3075).
either_ring_or_chain_topology(bond3075).
unmarked(bond3075).
has_binding_with(atom_144_1,atom_144_10).
first_bound_atom(bond3076,atom_144_1).
second_bound_atom(bond3076,atom_144_10).
double_bond(bond3076).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3076).
either_ring_or_chain_topology(bond3076).
unmarked(bond3076).
has_binding_with(atom_144_1,atom_144_13).
first_bound_atom(bond3077,atom_144_1).
second_bound_atom(bond3077,atom_144_13).
single_bond(bond3077).
non_stereo_bond(bond3077).
either_ring_or_chain_topology(bond3077).
unmarked(bond3077).
has_binding_with(atom_144_2,atom_144_3).
first_bound_atom(bond3078,atom_144_2).
second_bound_atom(bond3078,atom_144_3).
single_bond(bond3078).
non_stereo_bond(bond3078).
either_ring_or_chain_topology(bond3078).
unmarked(bond3078).
has_binding_with(atom_144_2,atom_144_12).
first_bound_atom(bond3079,atom_144_2).
second_bound_atom(bond3079,atom_144_12).
double_bond(bond3079).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3079).
either_ring_or_chain_topology(bond3079).
unmarked(bond3079).
has_binding_with(atom_144_3,atom_144_4).
first_bound_atom(bond3080,atom_144_3).
second_bound_atom(bond3080,atom_144_4).
double_bond(bond3080).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3080).
either_ring_or_chain_topology(bond3080).
unmarked(bond3080).
has_binding_with(atom_144_3,atom_144_8).
first_bound_atom(bond3081,atom_144_3).
second_bound_atom(bond3081,atom_144_8).
single_bond(bond3081).
non_stereo_bond(bond3081).
either_ring_or_chain_topology(bond3081).
unmarked(bond3081).
has_binding_with(atom_144_4,atom_144_5).
first_bound_atom(bond3082,atom_144_4).
second_bound_atom(bond3082,atom_144_5).
single_bond(bond3082).
non_stereo_bond(bond3082).
either_ring_or_chain_topology(bond3082).
unmarked(bond3082).
has_binding_with(atom_144_5,atom_144_6).
first_bound_atom(bond3083,atom_144_5).
second_bound_atom(bond3083,atom_144_6).
double_bond(bond3083).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3083).
either_ring_or_chain_topology(bond3083).
unmarked(bond3083).
has_binding_with(atom_144_6,atom_144_7).
first_bound_atom(bond3084,atom_144_6).
second_bound_atom(bond3084,atom_144_7).
single_bond(bond3084).
non_stereo_bond(bond3084).
either_ring_or_chain_topology(bond3084).
unmarked(bond3084).
has_binding_with(atom_144_6,atom_144_11).
first_bound_atom(bond3085,atom_144_6).
second_bound_atom(bond3085,atom_144_11).
single_bond(bond3085).
non_stereo_bond(bond3085).
either_ring_or_chain_topology(bond3085).
unmarked(bond3085).
has_binding_with(atom_144_7,atom_144_8).
first_bound_atom(bond3086,atom_144_7).
second_bound_atom(bond3086,atom_144_8).
double_bond(bond3086).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3086).
either_ring_or_chain_topology(bond3086).
unmarked(bond3086).
has_binding_with(atom_144_8,atom_144_9).
first_bound_atom(bond3087,atom_144_8).
second_bound_atom(bond3087,atom_144_9).
single_bond(bond3087).
non_stereo_bond(bond3087).
either_ring_or_chain_topology(bond3087).
unmarked(bond3087).
has_binding_with(atom_144_9,atom_144_10).
first_bound_atom(bond3088,atom_144_9).
second_bound_atom(bond3088,atom_144_10).
single_bond(bond3088).
non_stereo_bond(bond3088).
either_ring_or_chain_topology(bond3088).
unmarked(bond3088).
has_binding_with(atom_144_13,atom_144_14).
first_bound_atom(bond3089,atom_144_13).
second_bound_atom(bond3089,atom_144_14).
double_bond(bond3089).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3089).
either_ring_or_chain_topology(bond3089).
unmarked(bond3089).
has_binding_with(atom_144_13,atom_144_19).
first_bound_atom(bond3090,atom_144_13).
second_bound_atom(bond3090,atom_144_19).
single_bond(bond3090).
non_stereo_bond(bond3090).
either_ring_or_chain_topology(bond3090).
unmarked(bond3090).
has_binding_with(atom_144_14,atom_144_15).
first_bound_atom(bond3091,atom_144_14).
second_bound_atom(bond3091,atom_144_15).
single_bond(bond3091).
non_stereo_bond(bond3091).
either_ring_or_chain_topology(bond3091).
unmarked(bond3091).
has_binding_with(atom_144_15,atom_144_16).
first_bound_atom(bond3092,atom_144_15).
second_bound_atom(bond3092,atom_144_16).
single_bond(bond3092).
non_stereo_bond(bond3092).
either_ring_or_chain_topology(bond3092).
unmarked(bond3092).
has_binding_with(atom_144_15,atom_144_17).
first_bound_atom(bond3093,atom_144_15).
second_bound_atom(bond3093,atom_144_17).
double_bond(bond3093).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3093).
either_ring_or_chain_topology(bond3093).
unmarked(bond3093).
has_binding_with(atom_144_17,atom_144_18).
first_bound_atom(bond3094,atom_144_17).
second_bound_atom(bond3094,atom_144_18).
single_bond(bond3094).
non_stereo_bond(bond3094).
either_ring_or_chain_topology(bond3094).
unmarked(bond3094).
has_binding_with(atom_144_17,atom_144_20).
first_bound_atom(bond3095,atom_144_17).
second_bound_atom(bond3095,atom_144_20).
single_bond(bond3095).
non_stereo_bond(bond3095).
either_ring_or_chain_topology(bond3095).
unmarked(bond3095).
has_binding_with(atom_144_18,atom_144_19).
first_bound_atom(bond3096,atom_144_18).
second_bound_atom(bond3096,atom_144_19).
double_bond(bond3096).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3096).
either_ring_or_chain_topology(bond3096).
unmarked(bond3096).
is_atom(atom_144_1).
atom_number(molecule144,atom_144_1,1).
atom_coordinate_x(atom_144_1,5.9766).
atom_coordinate_y(atom_144_1,-2.3048).
atom_coordinate_z(atom_144_1,0.0000).
atom_symbol(atom_144_1,c).
mass_difference(atom_144_1,0).
charge(atom_144_1,0).
atom_atom_mapping_number(atom_144_1,0).
is_atom(atom_144_2).
atom_number(molecule144,atom_144_2,2).
atom_coordinate_x(atom_144_2,5.3213).
atom_coordinate_y(atom_144_2,-3.4571).
atom_coordinate_z(atom_144_2,0.0000).
atom_symbol(atom_144_2,c).
mass_difference(atom_144_2,0).
charge(atom_144_2,0).
atom_atom_mapping_number(atom_144_2,0).
is_atom(atom_144_3).
atom_number(molecule144,atom_144_3,3).
atom_coordinate_x(atom_144_3,3.9881).
atom_coordinate_y(atom_144_3,-3.4571).
atom_coordinate_z(atom_144_3,0.0000).
atom_symbol(atom_144_3,c).
mass_difference(atom_144_3,0).
charge(atom_144_3,0).
atom_atom_mapping_number(atom_144_3,0).
is_atom(atom_144_4).
atom_number(molecule144,atom_144_4,4).
atom_coordinate_x(atom_144_4,3.3216).
atom_coordinate_y(atom_144_4,-4.6095).
atom_coordinate_z(atom_144_4,0.0000).
atom_symbol(atom_144_4,c).
mass_difference(atom_144_4,0).
charge(atom_144_4,0).
atom_atom_mapping_number(atom_144_4,0).
is_atom(atom_144_5).
atom_number(molecule144,atom_144_5,5).
atom_coordinate_x(atom_144_5,1.9884).
atom_coordinate_y(atom_144_5,-4.6095).
atom_coordinate_z(atom_144_5,0.0000).
atom_symbol(atom_144_5,c).
mass_difference(atom_144_5,0).
charge(atom_144_5,0).
atom_atom_mapping_number(atom_144_5,0).
is_atom(atom_144_6).
atom_number(molecule144,atom_144_6,6).
atom_coordinate_x(atom_144_6,1.3331).
atom_coordinate_y(atom_144_6,-3.4571).
atom_coordinate_z(atom_144_6,0.0000).
atom_symbol(atom_144_6,c).
mass_difference(atom_144_6,0).
charge(atom_144_6,0).
atom_atom_mapping_number(atom_144_6,0).
is_atom(atom_144_7).
atom_number(molecule144,atom_144_7,7).
atom_coordinate_x(atom_144_7,1.9884).
atom_coordinate_y(atom_144_7,-2.3048).
atom_coordinate_z(atom_144_7,0.0000).
atom_symbol(atom_144_7,c).
mass_difference(atom_144_7,0).
charge(atom_144_7,0).
atom_atom_mapping_number(atom_144_7,0).
is_atom(atom_144_8).
atom_number(molecule144,atom_144_8,8).
atom_coordinate_x(atom_144_8,3.3216).
atom_coordinate_y(atom_144_8,-2.3048).
atom_coordinate_z(atom_144_8,0.0000).
atom_symbol(atom_144_8,c).
mass_difference(atom_144_8,0).
charge(atom_144_8,0).
atom_atom_mapping_number(atom_144_8,0).
is_atom(atom_144_9).
atom_number(molecule144,atom_144_9,9).
atom_coordinate_x(atom_144_9,3.9881).
atom_coordinate_y(atom_144_9,-1.1524).
atom_coordinate_z(atom_144_9,0.0000).
atom_symbol(atom_144_9,o).
mass_difference(atom_144_9,0).
charge(atom_144_9,0).
atom_atom_mapping_number(atom_144_9,0).
is_atom(atom_144_10).
atom_number(molecule144,atom_144_10,10).
atom_coordinate_x(atom_144_10,5.3213).
atom_coordinate_y(atom_144_10,-1.1524).
atom_coordinate_z(atom_144_10,0.0000).
atom_symbol(atom_144_10,c).
mass_difference(atom_144_10,0).
charge(atom_144_10,0).
atom_atom_mapping_number(atom_144_10,0).
is_atom(atom_144_11).
atom_number(molecule144,atom_144_11,11).
atom_coordinate_x(atom_144_11,0.0000).
atom_coordinate_y(atom_144_11,-3.4571).
atom_coordinate_z(atom_144_11,0.0000).
atom_symbol(atom_144_11,o).
mass_difference(atom_144_11,0).
charge(atom_144_11,0).
atom_atom_mapping_number(atom_144_11,0).
is_atom(atom_144_12).
atom_number(molecule144,atom_144_12,12).
atom_coordinate_x(atom_144_12,5.9766).
atom_coordinate_y(atom_144_12,-4.6095).
atom_coordinate_z(atom_144_12,0.0000).
atom_symbol(atom_144_12,o).
mass_difference(atom_144_12,0).
charge(atom_144_12,0).
atom_atom_mapping_number(atom_144_12,0).
is_atom(atom_144_13).
atom_number(molecule144,atom_144_13,13).
atom_coordinate_x(atom_144_13,7.3097).
atom_coordinate_y(atom_144_13,-2.3048).
atom_coordinate_z(atom_144_13,0.0000).
atom_symbol(atom_144_13,c).
mass_difference(atom_144_13,0).
charge(atom_144_13,0).
atom_atom_mapping_number(atom_144_13,0).
is_atom(atom_144_14).
atom_number(molecule144,atom_144_14,14).
atom_coordinate_x(atom_144_14,7.9763).
atom_coordinate_y(atom_144_14,-1.1524).
atom_coordinate_z(atom_144_14,0.0000).
atom_symbol(atom_144_14,c).
mass_difference(atom_144_14,0).
charge(atom_144_14,0).
atom_atom_mapping_number(atom_144_14,0).
is_atom(atom_144_15).
atom_number(molecule144,atom_144_15,15).
atom_coordinate_x(atom_144_15,9.3094).
atom_coordinate_y(atom_144_15,-1.1524).
atom_coordinate_z(atom_144_15,0.0000).
atom_symbol(atom_144_15,c).
mass_difference(atom_144_15,0).
charge(atom_144_15,0).
atom_atom_mapping_number(atom_144_15,0).
is_atom(atom_144_16).
atom_number(molecule144,atom_144_16,16).
atom_coordinate_x(atom_144_16,9.9647).
atom_coordinate_y(atom_144_16,0.0000).
atom_coordinate_z(atom_144_16,0.0000).
atom_symbol(atom_144_16,o).
mass_difference(atom_144_16,0).
charge(atom_144_16,0).
atom_atom_mapping_number(atom_144_16,0).
is_atom(atom_144_17).
atom_number(molecule144,atom_144_17,17).
atom_coordinate_x(atom_144_17,9.9647).
atom_coordinate_y(atom_144_17,-2.3048).
atom_coordinate_z(atom_144_17,0.0000).
atom_symbol(atom_144_17,c).
mass_difference(atom_144_17,0).
charge(atom_144_17,0).
atom_atom_mapping_number(atom_144_17,0).
is_atom(atom_144_18).
atom_number(molecule144,atom_144_18,18).
atom_coordinate_x(atom_144_18,9.3094).
atom_coordinate_y(atom_144_18,-3.4571).
atom_coordinate_z(atom_144_18,0.0000).
atom_symbol(atom_144_18,c).
mass_difference(atom_144_18,0).
charge(atom_144_18,0).
atom_atom_mapping_number(atom_144_18,0).
is_atom(atom_144_19).
atom_number(molecule144,atom_144_19,19).
atom_coordinate_x(atom_144_19,7.9763).
atom_coordinate_y(atom_144_19,-3.4571).
atom_coordinate_z(atom_144_19,0.0000).
atom_symbol(atom_144_19,c).
mass_difference(atom_144_19,0).
charge(atom_144_19,0).
atom_atom_mapping_number(atom_144_19,0).
is_atom(atom_144_20).
atom_number(molecule144,atom_144_20,20).
atom_coordinate_x(atom_144_20,11.2979).
atom_coordinate_y(atom_144_20,-2.3048).
atom_coordinate_z(atom_144_20,0.0000).
atom_symbol(atom_144_20,o).
mass_difference(atom_144_20,0).
charge(atom_144_20,0).
atom_atom_mapping_number(atom_144_20,0).
dsstox_rid(molecule144,22451).
dsstox_cid(molecule144,2451).
dsstox_generic_sid(molecule144,22451).
% const6ee02fd559b4935bfc0a99348bb74eddce6f35a6c1d634e51f97cc37 --> 144_NCTRER_v4b
dsstox_fileid(molecule144,const6ee02fd559b4935bfc0a99348bb74eddce6f35a6c1d634e51f97cc37).
structure_formula(molecule144,c15h10o5).
structure_molecularweight(molecule144,270.241).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule144,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule144,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule144,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const0e42f993ac7684746f443890e557faa9286cf93aadf145d02fe09742 --> 3',4',7-trihydroxy isoflavone
testsubstance_chemicalname(molecule144,const0e42f993ac7684746f443890e557faa9286cf93aadf145d02fe09742).
% const44d306b1f6e150077564a3f5c2342a93b82a946560a66141b1bf0588 --> 485-63-2
testsubstance_casrn(molecule144,const44d306b1f6e150077564a3f5c2342a93b82a946560a66141b1bf0588).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule144,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constc402e51a88f212fe0d2979825f69c9fcb6f96d98a6158f98c34342ac --> 3-(3,4-dihydroxyphenyl)-7-hydroxy-4H-chromen-4-one
structure_chemicalname_iupac(molecule144,constc402e51a88f212fe0d2979825f69c9fcb6f96d98a6158f98c34342ac).
% const2ef915934c3548cbf139af1935361ec8b0d9f8806041707f9c42ecec --> C1(C(C2=CC=C(C=C(OC=1)2)O)=O)C3=CC(O)=C(C=C3)O
structure_smiles(molecule144,const2ef915934c3548cbf139af1935361ec8b0d9f8806041707f9c42ecec).
% const2ef915934c3548cbf139af1935361ec8b0d9f8806041707f9c42ecec --> C1(C(C2=CC=C(C=C(OC=1)2)O)=O)C3=CC(O)=C(C=C3)O
structure_parent_smiles(molecule144,const2ef915934c3548cbf139af1935361ec8b0d9f8806041707f9c42ecec).
% conste619c83a74c23b779fffbafb8715d5c5f639363bf513d0e04c29da14 --> InChI=1/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
structure_inchi(molecule144,conste619c83a74c23b779fffbafb8715d5c5f639363bf513d0e04c29da14).
% constab053656b555b7fc526645d47a435406f42e68affc50bd09ce231fd8 --> DDKGKOOLFLYZDL-UHFFFAOYAL
structure_inchikey(molecule144,constab053656b555b7fc526645d47a435406f42e68affc50bd09ce231fd8).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule144,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule144,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule144,rat).
% const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426 --> Phytoestrogens Isoflavones
chemclass_erb(molecule144,const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426).
er_rba(molecule144,0.00446).
log_er_rba(molecule144,-2.35).
mean_er_rba_chemclass(molecule144,0.019).
f1_ring(molecule144,1).
f2_aromaticring(molecule144,1).
f3_phenolicring(molecule144,1).
f4_heteroatom(molecule144,0).
f5_phenol3nphenyl(molecule144,1).
f6_otherkeyfeatures(molecule144,0).
logp(molecule144,2.07).
number_of_atoms(molecule145,20).
number_of_bonds(molecule145,22).
number_of_atom_lists(molecule145,0).
has_binding_with(atom_145_1,atom_145_2).
first_bound_atom(bond3097,atom_145_1).
second_bound_atom(bond3097,atom_145_2).
single_bond(bond3097).
non_stereo_bond(bond3097).
either_ring_or_chain_topology(bond3097).
unmarked(bond3097).
has_binding_with(atom_145_1,atom_145_11).
first_bound_atom(bond3098,atom_145_1).
second_bound_atom(bond3098,atom_145_11).
double_bond(bond3098).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3098).
either_ring_or_chain_topology(bond3098).
unmarked(bond3098).
has_binding_with(atom_145_1,atom_145_14).
first_bound_atom(bond3099,atom_145_1).
second_bound_atom(bond3099,atom_145_14).
single_bond(bond3099).
non_stereo_bond(bond3099).
either_ring_or_chain_topology(bond3099).
unmarked(bond3099).
has_binding_with(atom_145_2,atom_145_3).
first_bound_atom(bond3100,atom_145_2).
second_bound_atom(bond3100,atom_145_3).
single_bond(bond3100).
non_stereo_bond(bond3100).
either_ring_or_chain_topology(bond3100).
unmarked(bond3100).
has_binding_with(atom_145_2,atom_145_13).
first_bound_atom(bond3101,atom_145_2).
second_bound_atom(bond3101,atom_145_13).
double_bond(bond3101).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3101).
either_ring_or_chain_topology(bond3101).
unmarked(bond3101).
has_binding_with(atom_145_3,atom_145_4).
first_bound_atom(bond3102,atom_145_3).
second_bound_atom(bond3102,atom_145_4).
double_bond(bond3102).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3102).
either_ring_or_chain_topology(bond3102).
unmarked(bond3102).
has_binding_with(atom_145_3,atom_145_9).
first_bound_atom(bond3103,atom_145_3).
second_bound_atom(bond3103,atom_145_9).
single_bond(bond3103).
non_stereo_bond(bond3103).
either_ring_or_chain_topology(bond3103).
unmarked(bond3103).
has_binding_with(atom_145_4,atom_145_5).
first_bound_atom(bond3104,atom_145_4).
second_bound_atom(bond3104,atom_145_5).
single_bond(bond3104).
non_stereo_bond(bond3104).
either_ring_or_chain_topology(bond3104).
unmarked(bond3104).
has_binding_with(atom_145_5,atom_145_6).
first_bound_atom(bond3105,atom_145_5).
second_bound_atom(bond3105,atom_145_6).
single_bond(bond3105).
non_stereo_bond(bond3105).
either_ring_or_chain_topology(bond3105).
unmarked(bond3105).
has_binding_with(atom_145_5,atom_145_7).
first_bound_atom(bond3106,atom_145_5).
second_bound_atom(bond3106,atom_145_7).
double_bond(bond3106).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3106).
either_ring_or_chain_topology(bond3106).
unmarked(bond3106).
has_binding_with(atom_145_7,atom_145_8).
first_bound_atom(bond3107,atom_145_7).
second_bound_atom(bond3107,atom_145_8).
single_bond(bond3107).
non_stereo_bond(bond3107).
either_ring_or_chain_topology(bond3107).
unmarked(bond3107).
has_binding_with(atom_145_7,atom_145_12).
first_bound_atom(bond3108,atom_145_7).
second_bound_atom(bond3108,atom_145_12).
single_bond(bond3108).
non_stereo_bond(bond3108).
either_ring_or_chain_topology(bond3108).
unmarked(bond3108).
has_binding_with(atom_145_8,atom_145_9).
first_bound_atom(bond3109,atom_145_8).
second_bound_atom(bond3109,atom_145_9).
double_bond(bond3109).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3109).
either_ring_or_chain_topology(bond3109).
unmarked(bond3109).
has_binding_with(atom_145_9,atom_145_10).
first_bound_atom(bond3110,atom_145_9).
second_bound_atom(bond3110,atom_145_10).
single_bond(bond3110).
non_stereo_bond(bond3110).
either_ring_or_chain_topology(bond3110).
unmarked(bond3110).
has_binding_with(atom_145_10,atom_145_11).
first_bound_atom(bond3111,atom_145_10).
second_bound_atom(bond3111,atom_145_11).
single_bond(bond3111).
non_stereo_bond(bond3111).
either_ring_or_chain_topology(bond3111).
unmarked(bond3111).
has_binding_with(atom_145_14,atom_145_15).
first_bound_atom(bond3112,atom_145_14).
second_bound_atom(bond3112,atom_145_15).
double_bond(bond3112).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3112).
either_ring_or_chain_topology(bond3112).
unmarked(bond3112).
has_binding_with(atom_145_14,atom_145_19).
first_bound_atom(bond3113,atom_145_14).
second_bound_atom(bond3113,atom_145_19).
single_bond(bond3113).
non_stereo_bond(bond3113).
either_ring_or_chain_topology(bond3113).
unmarked(bond3113).
has_binding_with(atom_145_15,atom_145_16).
first_bound_atom(bond3114,atom_145_15).
second_bound_atom(bond3114,atom_145_16).
single_bond(bond3114).
non_stereo_bond(bond3114).
either_ring_or_chain_topology(bond3114).
unmarked(bond3114).
has_binding_with(atom_145_16,atom_145_17).
first_bound_atom(bond3115,atom_145_16).
second_bound_atom(bond3115,atom_145_17).
double_bond(bond3115).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3115).
either_ring_or_chain_topology(bond3115).
unmarked(bond3115).
has_binding_with(atom_145_17,atom_145_18).
first_bound_atom(bond3116,atom_145_17).
second_bound_atom(bond3116,atom_145_18).
single_bond(bond3116).
non_stereo_bond(bond3116).
either_ring_or_chain_topology(bond3116).
unmarked(bond3116).
has_binding_with(atom_145_17,atom_145_20).
first_bound_atom(bond3117,atom_145_17).
second_bound_atom(bond3117,atom_145_20).
single_bond(bond3117).
non_stereo_bond(bond3117).
either_ring_or_chain_topology(bond3117).
unmarked(bond3117).
has_binding_with(atom_145_18,atom_145_19).
first_bound_atom(bond3118,atom_145_18).
second_bound_atom(bond3118,atom_145_19).
double_bond(bond3118).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3118).
either_ring_or_chain_topology(bond3118).
unmarked(bond3118).
is_atom(atom_145_1).
atom_number(molecule145,atom_145_1,1).
atom_coordinate_x(atom_145_1,5.3213).
atom_coordinate_y(atom_145_1,-3.4571).
atom_coordinate_z(atom_145_1,0.0000).
atom_symbol(atom_145_1,c).
mass_difference(atom_145_1,0).
charge(atom_145_1,0).
atom_atom_mapping_number(atom_145_1,0).
is_atom(atom_145_2).
atom_number(molecule145,atom_145_2,2).
atom_coordinate_x(atom_145_2,5.9766).
atom_coordinate_y(atom_145_2,-2.3048).
atom_coordinate_z(atom_145_2,0.0000).
atom_symbol(atom_145_2,c).
mass_difference(atom_145_2,0).
charge(atom_145_2,0).
atom_atom_mapping_number(atom_145_2,0).
is_atom(atom_145_3).
atom_number(molecule145,atom_145_3,3).
atom_coordinate_x(atom_145_3,7.3097).
atom_coordinate_y(atom_145_3,-2.3048).
atom_coordinate_z(atom_145_3,0.0000).
atom_symbol(atom_145_3,c).
mass_difference(atom_145_3,0).
charge(atom_145_3,0).
atom_atom_mapping_number(atom_145_3,0).
is_atom(atom_145_4).
atom_number(molecule145,atom_145_4,4).
atom_coordinate_x(atom_145_4,7.9763).
atom_coordinate_y(atom_145_4,-1.1524).
atom_coordinate_z(atom_145_4,0.0000).
atom_symbol(atom_145_4,c).
mass_difference(atom_145_4,0).
charge(atom_145_4,0).
atom_atom_mapping_number(atom_145_4,0).
is_atom(atom_145_5).
atom_number(molecule145,atom_145_5,5).
atom_coordinate_x(atom_145_5,9.3094).
atom_coordinate_y(atom_145_5,-1.1524).
atom_coordinate_z(atom_145_5,0.0000).
atom_symbol(atom_145_5,c).
mass_difference(atom_145_5,0).
charge(atom_145_5,0).
atom_atom_mapping_number(atom_145_5,0).
is_atom(atom_145_6).
atom_number(molecule145,atom_145_6,6).
atom_coordinate_x(atom_145_6,9.9647).
atom_coordinate_y(atom_145_6,0.0000).
atom_coordinate_z(atom_145_6,0.0000).
atom_symbol(atom_145_6,o).
mass_difference(atom_145_6,0).
charge(atom_145_6,0).
atom_atom_mapping_number(atom_145_6,0).
is_atom(atom_145_7).
atom_number(molecule145,atom_145_7,7).
atom_coordinate_x(atom_145_7,9.9647).
atom_coordinate_y(atom_145_7,-2.3048).
atom_coordinate_z(atom_145_7,0.0000).
atom_symbol(atom_145_7,c).
mass_difference(atom_145_7,0).
charge(atom_145_7,0).
atom_atom_mapping_number(atom_145_7,0).
is_atom(atom_145_8).
atom_number(molecule145,atom_145_8,8).
atom_coordinate_x(atom_145_8,9.3094).
atom_coordinate_y(atom_145_8,-3.4571).
atom_coordinate_z(atom_145_8,0.0000).
atom_symbol(atom_145_8,c).
mass_difference(atom_145_8,0).
charge(atom_145_8,0).
atom_atom_mapping_number(atom_145_8,0).
is_atom(atom_145_9).
atom_number(molecule145,atom_145_9,9).
atom_coordinate_x(atom_145_9,7.9763).
atom_coordinate_y(atom_145_9,-3.4571).
atom_coordinate_z(atom_145_9,0.0000).
atom_symbol(atom_145_9,c).
mass_difference(atom_145_9,0).
charge(atom_145_9,0).
atom_atom_mapping_number(atom_145_9,0).
is_atom(atom_145_10).
atom_number(molecule145,atom_145_10,10).
atom_coordinate_x(atom_145_10,7.3097).
atom_coordinate_y(atom_145_10,-4.6095).
atom_coordinate_z(atom_145_10,0.0000).
atom_symbol(atom_145_10,o).
mass_difference(atom_145_10,0).
charge(atom_145_10,0).
atom_atom_mapping_number(atom_145_10,0).
is_atom(atom_145_11).
atom_number(molecule145,atom_145_11,11).
atom_coordinate_x(atom_145_11,5.9766).
atom_coordinate_y(atom_145_11,-4.6095).
atom_coordinate_z(atom_145_11,0.0000).
atom_symbol(atom_145_11,c).
mass_difference(atom_145_11,0).
charge(atom_145_11,0).
atom_atom_mapping_number(atom_145_11,0).
is_atom(atom_145_12).
atom_number(molecule145,atom_145_12,12).
atom_coordinate_x(atom_145_12,11.2979).
atom_coordinate_y(atom_145_12,-2.3048).
atom_coordinate_z(atom_145_12,0.0000).
atom_symbol(atom_145_12,o).
mass_difference(atom_145_12,0).
charge(atom_145_12,0).
atom_atom_mapping_number(atom_145_12,0).
is_atom(atom_145_13).
atom_number(molecule145,atom_145_13,13).
atom_coordinate_x(atom_145_13,5.3213).
atom_coordinate_y(atom_145_13,-1.1524).
atom_coordinate_z(atom_145_13,0.0000).
atom_symbol(atom_145_13,o).
mass_difference(atom_145_13,0).
charge(atom_145_13,0).
atom_atom_mapping_number(atom_145_13,0).
is_atom(atom_145_14).
atom_number(molecule145,atom_145_14,14).
atom_coordinate_x(atom_145_14,3.9881).
atom_coordinate_y(atom_145_14,-3.4571).
atom_coordinate_z(atom_145_14,0.0000).
atom_symbol(atom_145_14,c).
mass_difference(atom_145_14,0).
charge(atom_145_14,0).
atom_atom_mapping_number(atom_145_14,0).
is_atom(atom_145_15).
atom_number(molecule145,atom_145_15,15).
atom_coordinate_x(atom_145_15,3.3216).
atom_coordinate_y(atom_145_15,-4.6095).
atom_coordinate_z(atom_145_15,0.0000).
atom_symbol(atom_145_15,c).
mass_difference(atom_145_15,0).
charge(atom_145_15,0).
atom_atom_mapping_number(atom_145_15,0).
is_atom(atom_145_16).
atom_number(molecule145,atom_145_16,16).
atom_coordinate_x(atom_145_16,1.9884).
atom_coordinate_y(atom_145_16,-4.6095).
atom_coordinate_z(atom_145_16,0.0000).
atom_symbol(atom_145_16,c).
mass_difference(atom_145_16,0).
charge(atom_145_16,0).
atom_atom_mapping_number(atom_145_16,0).
is_atom(atom_145_17).
atom_number(molecule145,atom_145_17,17).
atom_coordinate_x(atom_145_17,1.3331).
atom_coordinate_y(atom_145_17,-3.4571).
atom_coordinate_z(atom_145_17,0.0000).
atom_symbol(atom_145_17,c).
mass_difference(atom_145_17,0).
charge(atom_145_17,0).
atom_atom_mapping_number(atom_145_17,0).
is_atom(atom_145_18).
atom_number(molecule145,atom_145_18,18).
atom_coordinate_x(atom_145_18,1.9884).
atom_coordinate_y(atom_145_18,-2.3048).
atom_coordinate_z(atom_145_18,0.0000).
atom_symbol(atom_145_18,c).
mass_difference(atom_145_18,0).
charge(atom_145_18,0).
atom_atom_mapping_number(atom_145_18,0).
is_atom(atom_145_19).
atom_number(molecule145,atom_145_19,19).
atom_coordinate_x(atom_145_19,3.3216).
atom_coordinate_y(atom_145_19,-2.3048).
atom_coordinate_z(atom_145_19,0.0000).
atom_symbol(atom_145_19,c).
mass_difference(atom_145_19,0).
charge(atom_145_19,0).
atom_atom_mapping_number(atom_145_19,0).
is_atom(atom_145_20).
atom_number(molecule145,atom_145_20,20).
atom_coordinate_x(atom_145_20,0.0000).
atom_coordinate_y(atom_145_20,-3.4571).
atom_coordinate_z(atom_145_20,0.0000).
atom_symbol(atom_145_20,o).
mass_difference(atom_145_20,0).
charge(atom_145_20,0).
atom_atom_mapping_number(atom_145_20,0).
dsstox_rid(molecule145,22452).
dsstox_cid(molecule145,2452).
dsstox_generic_sid(molecule145,22452).
% const72875231e9f9824d460a8d09c667eaf9689a39eece933fe7a1e720f2 --> 145_NCTRER_v4b
dsstox_fileid(molecule145,const72875231e9f9824d460a8d09c667eaf9689a39eece933fe7a1e720f2).
structure_formula(molecule145,c15h10o5).
structure_molecularweight(molecule145,270.241).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule145,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule145,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule145,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const1eb730a87b45cb3c641b00f4d6e2770a04a52cd27e126475b170fbb3 --> 4',6,7-trihydroxy isoflavone
testsubstance_chemicalname(molecule145,const1eb730a87b45cb3c641b00f4d6e2770a04a52cd27e126475b170fbb3).
% const344db9e9eaafa890232395a17fef106b3d69620387626811efae6f9b --> 17817-31-1
testsubstance_casrn(molecule145,const344db9e9eaafa890232395a17fef106b3d69620387626811efae6f9b).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule145,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const5cb813feee64a06cec9ccb93ed5d7dfec645a6d892dd0b6e46ca3461 --> 6,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one
structure_chemicalname_iupac(molecule145,const5cb813feee64a06cec9ccb93ed5d7dfec645a6d892dd0b6e46ca3461).
% const9567a836e7dea1a3f5912c137c9b2419f81c8c4b802b9d99d72eccac --> C1(C(C2=CC(O)=C(C=C(OC=1)2)O)=O)C3=CC=C(C=C3)O
structure_smiles(molecule145,const9567a836e7dea1a3f5912c137c9b2419f81c8c4b802b9d99d72eccac).
% const9567a836e7dea1a3f5912c137c9b2419f81c8c4b802b9d99d72eccac --> C1(C(C2=CC(O)=C(C=C(OC=1)2)O)=O)C3=CC=C(C=C3)O
structure_parent_smiles(molecule145,const9567a836e7dea1a3f5912c137c9b2419f81c8c4b802b9d99d72eccac).
% conste5931a8752cfbb838ac1e5f927850d8ab44490935a98f2dc71ca0850 --> InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H
structure_inchi(molecule145,conste5931a8752cfbb838ac1e5f927850d8ab44490935a98f2dc71ca0850).
% const594e18d360f7ec15fa7d60c155250ea472fad6d8c3a2b136c433049f --> GYLUFQJZYAJQDI-UHFFFAOYAB
structure_inchikey(molecule145,const594e18d360f7ec15fa7d60c155250ea472fad6d8c3a2b136c433049f).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule145,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule145,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule145,rat).
% const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426 --> Phytoestrogens Isoflavones
chemclass_erb(molecule145,const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426).
er_rba(molecule145,0).
log_er_rba(molecule145,-10000).
mean_er_rba_chemclass(molecule145,0.019).
f1_ring(molecule145,1).
f2_aromaticring(molecule145,1).
f3_phenolicring(molecule145,1).
f4_heteroatom(molecule145,0).
f5_phenol3nphenyl(molecule145,1).
f6_otherkeyfeatures(molecule145,0).
logp(molecule145,2.07).
number_of_atoms(molecule146,17).
number_of_bonds(molecule146,18).
number_of_atom_lists(molecule146,0).
has_binding_with(atom_146_1,atom_146_2).
first_bound_atom(bond3119,atom_146_1).
second_bound_atom(bond3119,atom_146_2).
single_bond(bond3119).
non_stereo_bond(bond3119).
either_ring_or_chain_topology(bond3119).
unmarked(bond3119).
has_binding_with(atom_146_1,atom_146_4).
first_bound_atom(bond3120,atom_146_1).
second_bound_atom(bond3120,atom_146_4).
double_bond(bond3120).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3120).
either_ring_or_chain_topology(bond3120).
unmarked(bond3120).
has_binding_with(atom_146_1,atom_146_12).
first_bound_atom(bond3121,atom_146_1).
second_bound_atom(bond3121,atom_146_12).
single_bond(bond3121).
non_stereo_bond(bond3121).
either_ring_or_chain_topology(bond3121).
unmarked(bond3121).
has_binding_with(atom_146_2,atom_146_3).
first_bound_atom(bond3122,atom_146_2).
second_bound_atom(bond3122,atom_146_3).
double_bond(bond3122).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3122).
either_ring_or_chain_topology(bond3122).
unmarked(bond3122).
has_binding_with(atom_146_3,atom_146_5).
first_bound_atom(bond3123,atom_146_3).
second_bound_atom(bond3123,atom_146_5).
single_bond(bond3123).
non_stereo_bond(bond3123).
either_ring_or_chain_topology(bond3123).
unmarked(bond3123).
has_binding_with(atom_146_5,atom_146_6).
first_bound_atom(bond3124,atom_146_5).
second_bound_atom(bond3124,atom_146_6).
double_bond(bond3124).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3124).
either_ring_or_chain_topology(bond3124).
unmarked(bond3124).
has_binding_with(atom_146_5,atom_146_7).
first_bound_atom(bond3125,atom_146_5).
second_bound_atom(bond3125,atom_146_7).
single_bond(bond3125).
non_stereo_bond(bond3125).
either_ring_or_chain_topology(bond3125).
unmarked(bond3125).
has_binding_with(atom_146_6,atom_146_8).
first_bound_atom(bond3126,atom_146_6).
second_bound_atom(bond3126,atom_146_8).
single_bond(bond3126).
non_stereo_bond(bond3126).
either_ring_or_chain_topology(bond3126).
unmarked(bond3126).
has_binding_with(atom_146_7,atom_146_9).
first_bound_atom(bond3127,atom_146_7).
second_bound_atom(bond3127,atom_146_9).
double_bond(bond3127).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3127).
either_ring_or_chain_topology(bond3127).
unmarked(bond3127).
has_binding_with(atom_146_8,atom_146_10).
first_bound_atom(bond3128,atom_146_8).
second_bound_atom(bond3128,atom_146_10).
double_bond(bond3128).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3128).
either_ring_or_chain_topology(bond3128).
unmarked(bond3128).
has_binding_with(atom_146_9,atom_146_10).
first_bound_atom(bond3129,atom_146_9).
second_bound_atom(bond3129,atom_146_10).
single_bond(bond3129).
non_stereo_bond(bond3129).
either_ring_or_chain_topology(bond3129).
unmarked(bond3129).
has_binding_with(atom_146_10,atom_146_11).
first_bound_atom(bond3130,atom_146_10).
second_bound_atom(bond3130,atom_146_11).
single_bond(bond3130).
non_stereo_bond(bond3130).
either_ring_or_chain_topology(bond3130).
unmarked(bond3130).
has_binding_with(atom_146_12,atom_146_13).
first_bound_atom(bond3131,atom_146_12).
second_bound_atom(bond3131,atom_146_13).
double_bond(bond3131).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3131).
either_ring_or_chain_topology(bond3131).
unmarked(bond3131).
has_binding_with(atom_146_12,atom_146_14).
first_bound_atom(bond3132,atom_146_12).
second_bound_atom(bond3132,atom_146_14).
single_bond(bond3132).
non_stereo_bond(bond3132).
either_ring_or_chain_topology(bond3132).
unmarked(bond3132).
has_binding_with(atom_146_13,atom_146_15).
first_bound_atom(bond3133,atom_146_13).
second_bound_atom(bond3133,atom_146_15).
single_bond(bond3133).
non_stereo_bond(bond3133).
either_ring_or_chain_topology(bond3133).
unmarked(bond3133).
has_binding_with(atom_146_14,atom_146_16).
first_bound_atom(bond3134,atom_146_14).
second_bound_atom(bond3134,atom_146_16).
double_bond(bond3134).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3134).
either_ring_or_chain_topology(bond3134).
unmarked(bond3134).
has_binding_with(atom_146_15,atom_146_17).
first_bound_atom(bond3135,atom_146_15).
second_bound_atom(bond3135,atom_146_17).
double_bond(bond3135).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3135).
either_ring_or_chain_topology(bond3135).
unmarked(bond3135).
has_binding_with(atom_146_16,atom_146_17).
first_bound_atom(bond3136,atom_146_16).
second_bound_atom(bond3136,atom_146_17).
single_bond(bond3136).
non_stereo_bond(bond3136).
either_ring_or_chain_topology(bond3136).
unmarked(bond3136).
is_atom(atom_146_1).
atom_number(molecule146,atom_146_1,1).
atom_coordinate_x(atom_146_1,3.4583).
atom_coordinate_y(atom_146_1,-1.3501).
atom_coordinate_z(atom_146_1,0.0000).
atom_symbol(atom_146_1,c).
mass_difference(atom_146_1,0).
charge(atom_146_1,0).
atom_atom_mapping_number(atom_146_1,0).
is_atom(atom_146_2).
atom_number(molecule146,atom_146_2,2).
atom_coordinate_x(atom_146_2,4.6006).
atom_coordinate_y(atom_146_2,-2.0147).
atom_coordinate_z(atom_146_2,0.0000).
atom_symbol(atom_146_2,c).
mass_difference(atom_146_2,0).
charge(atom_146_2,0).
atom_atom_mapping_number(atom_146_2,0).
is_atom(atom_146_3).
atom_number(molecule146,atom_146_3,3).
atom_coordinate_x(atom_146_3,5.7430).
atom_coordinate_y(atom_146_3,-1.3501).
atom_coordinate_z(atom_146_3,0.0000).
atom_symbol(atom_146_3,c).
mass_difference(atom_146_3,0).
charge(atom_146_3,0).
atom_atom_mapping_number(atom_146_3,0).
is_atom(atom_146_4).
atom_number(molecule146,atom_146_4,4).
atom_coordinate_x(atom_146_4,3.4583).
atom_coordinate_y(atom_146_4,0.0000).
atom_coordinate_z(atom_146_4,0.0000).
atom_symbol(atom_146_4,o).
mass_difference(atom_146_4,0).
charge(atom_146_4,0).
atom_atom_mapping_number(atom_146_4,0).
is_atom(atom_146_5).
atom_number(molecule146,atom_146_5,5).
atom_coordinate_x(atom_146_5,6.9269).
atom_coordinate_y(atom_146_5,-2.0147).
atom_coordinate_z(atom_146_5,0.0000).
atom_symbol(atom_146_5,c).
mass_difference(atom_146_5,0).
charge(atom_146_5,0).
atom_atom_mapping_number(atom_146_5,0).
is_atom(atom_146_6).
atom_number(molecule146,atom_146_6,6).
atom_coordinate_x(atom_146_6,6.9269).
atom_coordinate_y(atom_146_6,-3.3233).
atom_coordinate_z(atom_146_6,0.0000).
atom_symbol(atom_146_6,c).
mass_difference(atom_146_6,0).
charge(atom_146_6,0).
atom_atom_mapping_number(atom_146_6,0).
is_atom(atom_146_7).
atom_number(molecule146,atom_146_7,7).
atom_coordinate_x(atom_146_7,8.0693).
atom_coordinate_y(atom_146_7,-1.3189).
atom_coordinate_z(atom_146_7,0.0000).
atom_symbol(atom_146_7,c).
mass_difference(atom_146_7,0).
charge(atom_146_7,0).
atom_atom_mapping_number(atom_146_7,0).
is_atom(atom_146_8).
atom_number(molecule146,atom_146_8,8).
atom_coordinate_x(atom_146_8,8.0693).
atom_coordinate_y(atom_146_8,-3.9879).
atom_coordinate_z(atom_146_8,0.0000).
atom_symbol(atom_146_8,c).
mass_difference(atom_146_8,0).
charge(atom_146_8,0).
atom_atom_mapping_number(atom_146_8,0).
is_atom(atom_146_9).
atom_number(molecule146,atom_146_9,9).
atom_coordinate_x(atom_146_9,9.2117).
atom_coordinate_y(atom_146_9,-2.0147).
atom_coordinate_z(atom_146_9,0.0000).
atom_symbol(atom_146_9,c).
mass_difference(atom_146_9,0).
charge(atom_146_9,0).
atom_atom_mapping_number(atom_146_9,0).
is_atom(atom_146_10).
atom_number(molecule146,atom_146_10,10).
atom_coordinate_x(atom_146_10,9.2117).
atom_coordinate_y(atom_146_10,-3.3233).
atom_coordinate_z(atom_146_10,0.0000).
atom_symbol(atom_146_10,c).
mass_difference(atom_146_10,0).
charge(atom_146_10,0).
atom_atom_mapping_number(atom_146_10,0).
is_atom(atom_146_11).
atom_number(molecule146,atom_146_11,11).
atom_coordinate_x(atom_146_11,10.3852).
atom_coordinate_y(atom_146_11,-3.9879).
atom_coordinate_z(atom_146_11,0.0000).
atom_symbol(atom_146_11,o).
mass_difference(atom_146_11,0).
charge(atom_146_11,0).
atom_atom_mapping_number(atom_146_11,0).
is_atom(atom_146_12).
atom_number(molecule146,atom_146_12,12).
atom_coordinate_x(atom_146_12,2.2847).
atom_coordinate_y(atom_146_12,-2.0147).
atom_coordinate_z(atom_146_12,0.0000).
atom_symbol(atom_146_12,c).
mass_difference(atom_146_12,0).
charge(atom_146_12,0).
atom_atom_mapping_number(atom_146_12,0).
is_atom(atom_146_13).
atom_number(molecule146,atom_146_13,13).
atom_coordinate_x(atom_146_13,1.1424).
atom_coordinate_y(atom_146_13,-1.3501).
atom_coordinate_z(atom_146_13,0.0000).
atom_symbol(atom_146_13,c).
mass_difference(atom_146_13,0).
charge(atom_146_13,0).
atom_atom_mapping_number(atom_146_13,0).
is_atom(atom_146_14).
atom_number(molecule146,atom_146_14,14).
atom_coordinate_x(atom_146_14,2.2847).
atom_coordinate_y(atom_146_14,-3.3233).
atom_coordinate_z(atom_146_14,0.0000).
atom_symbol(atom_146_14,c).
mass_difference(atom_146_14,0).
charge(atom_146_14,0).
atom_atom_mapping_number(atom_146_14,0).
is_atom(atom_146_15).
atom_number(molecule146,atom_146_15,15).
atom_coordinate_x(atom_146_15,0.0000).
atom_coordinate_y(atom_146_15,-2.0147).
atom_coordinate_z(atom_146_15,0.0000).
atom_symbol(atom_146_15,c).
mass_difference(atom_146_15,0).
charge(atom_146_15,0).
atom_atom_mapping_number(atom_146_15,0).
is_atom(atom_146_16).
atom_number(molecule146,atom_146_16,16).
atom_coordinate_x(atom_146_16,1.1424).
atom_coordinate_y(atom_146_16,-4.0191).
atom_coordinate_z(atom_146_16,0.0000).
atom_symbol(atom_146_16,c).
mass_difference(atom_146_16,0).
charge(atom_146_16,0).
atom_atom_mapping_number(atom_146_16,0).
is_atom(atom_146_17).
atom_number(molecule146,atom_146_17,17).
atom_coordinate_x(atom_146_17,0.0000).
atom_coordinate_y(atom_146_17,-3.3648).
atom_coordinate_z(atom_146_17,0.0000).
atom_symbol(atom_146_17,c).
mass_difference(atom_146_17,0).
charge(atom_146_17,0).
atom_atom_mapping_number(atom_146_17,0).
dsstox_rid(molecule146,22453).
dsstox_cid(molecule146,2453).
dsstox_generic_sid(molecule146,22453).
% const5fceaf09134c032399d169ca297f8457d2d4283431b439ff2f1caef1 --> 146_NCTRER_v4b
dsstox_fileid(molecule146,const5fceaf09134c032399d169ca297f8457d2d4283431b439ff2f1caef1).
structure_formula(molecule146,c15h12o2).
structure_molecularweight(molecule146,224.2546).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule146,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule146,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule146,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const04b57f5580227932d53a960e0c949a21778029ad2fb9a38f2e7d3dce --> 4-hydroxy chalcone
testsubstance_chemicalname(molecule146,const04b57f5580227932d53a960e0c949a21778029ad2fb9a38f2e7d3dce).
% const81d63dbe024df2a09ea19a9d1f6a73597d07bd0c422e76e08bcd014a --> 20426-12-4
testsubstance_casrn(molecule146,const81d63dbe024df2a09ea19a9d1f6a73597d07bd0c422e76e08bcd014a).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule146,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule146,stereochem).
% constcf82f622ab71844fa12c3a1d9fbec68cff68b2ea847a37a80d7dd0d6 --> (2E)-3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
structure_chemicalname_iupac(molecule146,constcf82f622ab71844fa12c3a1d9fbec68cff68b2ea847a37a80d7dd0d6).
% constfd88b04bb9aafbfd3f30885b3aa8133163835ace8f98ac1fff8e7fb3 --> Oc2ccc(/C=C/C(=O)c1ccccc1)cc2
structure_smiles(molecule146,constfd88b04bb9aafbfd3f30885b3aa8133163835ace8f98ac1fff8e7fb3).
% constfd88b04bb9aafbfd3f30885b3aa8133163835ace8f98ac1fff8e7fb3 --> Oc2ccc(/C=C/C(=O)c1ccccc1)cc2
structure_parent_smiles(molecule146,constfd88b04bb9aafbfd3f30885b3aa8133163835ace8f98ac1fff8e7fb3).
% const5dfa8a238bc40bfca3d05a22b5bed4f1acdb93180d5126b366993457 --> InChI=1/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+
structure_inchi(molecule146,const5dfa8a238bc40bfca3d05a22b5bed4f1acdb93180d5126b366993457).
% conste639846d6996d26f447c750849da8a2a724579aa7151121c31414bd8 --> PWWCDTYUYPOAIU-DHZHZOJOBM
structure_inchikey(molecule146,conste639846d6996d26f447c750849da8a2a724579aa7151121c31414bd8).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule146,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule146,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule146,rat).
% const7f5f3948897ec1a7f046f31fbd514b48a04a32a1a3d2ff43904b8b84 --> Phytoestrogens Chalconoids
chemclass_erb(molecule146,const7f5f3948897ec1a7f046f31fbd514b48a04a32a1a3d2ff43904b8b84).
er_rba(molecule146,0.00281).
log_er_rba(molecule146,-2.55).
mean_er_rba_chemclass(molecule146,0.019).
f1_ring(molecule146,1).
f2_aromaticring(molecule146,1).
f3_phenolicring(molecule146,1).
f4_heteroatom(molecule146,0).
f5_phenol3nphenyl(molecule146,1).
f6_otherkeyfeatures(molecule146,0).
logp(molecule146,3.18).
number_of_atoms(molecule147,28).
number_of_bonds(molecule147,28).
number_of_atom_lists(molecule147,0).
has_binding_with(atom_147_1,atom_147_2).
first_bound_atom(bond3137,atom_147_1).
second_bound_atom(bond3137,atom_147_2).
double_bond(bond3137).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3137).
either_ring_or_chain_topology(bond3137).
unmarked(bond3137).
has_binding_with(atom_147_1,atom_147_3).
first_bound_atom(bond3138,atom_147_1).
second_bound_atom(bond3138,atom_147_3).
single_bond(bond3138).
non_stereo_bond(bond3138).
either_ring_or_chain_topology(bond3138).
unmarked(bond3138).
has_binding_with(atom_147_1,atom_147_9).
first_bound_atom(bond3139,atom_147_1).
second_bound_atom(bond3139,atom_147_9).
single_bond(bond3139).
non_stereo_bond(bond3139).
either_ring_or_chain_topology(bond3139).
unmarked(bond3139).
has_binding_with(atom_147_2,atom_147_4).
first_bound_atom(bond3140,atom_147_2).
second_bound_atom(bond3140,atom_147_4).
single_bond(bond3140).
non_stereo_bond(bond3140).
either_ring_or_chain_topology(bond3140).
unmarked(bond3140).
has_binding_with(atom_147_2,atom_147_10).
first_bound_atom(bond3141,atom_147_2).
second_bound_atom(bond3141,atom_147_10).
single_bond(bond3141).
non_stereo_bond(bond3141).
either_ring_or_chain_topology(bond3141).
unmarked(bond3141).
has_binding_with(atom_147_3,atom_147_5).
first_bound_atom(bond3142,atom_147_3).
second_bound_atom(bond3142,atom_147_5).
double_bond(bond3142).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3142).
either_ring_or_chain_topology(bond3142).
unmarked(bond3142).
has_binding_with(atom_147_3,atom_147_7).
first_bound_atom(bond3143,atom_147_3).
second_bound_atom(bond3143,atom_147_7).
single_bond(bond3143).
non_stereo_bond(bond3143).
either_ring_or_chain_topology(bond3143).
unmarked(bond3143).
has_binding_with(atom_147_4,atom_147_6).
first_bound_atom(bond3144,atom_147_4).
second_bound_atom(bond3144,atom_147_6).
double_bond(bond3144).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3144).
either_ring_or_chain_topology(bond3144).
unmarked(bond3144).
has_binding_with(atom_147_4,atom_147_8).
first_bound_atom(bond3145,atom_147_4).
second_bound_atom(bond3145,atom_147_8).
single_bond(bond3145).
non_stereo_bond(bond3145).
either_ring_or_chain_topology(bond3145).
unmarked(bond3145).
has_binding_with(atom_147_7,atom_147_21).
first_bound_atom(bond3146,atom_147_7).
second_bound_atom(bond3146,atom_147_21).
single_bond(bond3146).
non_stereo_bond(bond3146).
either_ring_or_chain_topology(bond3146).
unmarked(bond3146).
has_binding_with(atom_147_8,atom_147_13).
first_bound_atom(bond3147,atom_147_8).
second_bound_atom(bond3147,atom_147_13).
single_bond(bond3147).
non_stereo_bond(bond3147).
either_ring_or_chain_topology(bond3147).
unmarked(bond3147).
has_binding_with(atom_147_9,atom_147_11).
first_bound_atom(bond3148,atom_147_9).
second_bound_atom(bond3148,atom_147_11).
double_bond(bond3148).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3148).
either_ring_or_chain_topology(bond3148).
unmarked(bond3148).
has_binding_with(atom_147_10,atom_147_12).
first_bound_atom(bond3149,atom_147_10).
second_bound_atom(bond3149,atom_147_12).
double_bond(bond3149).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3149).
either_ring_or_chain_topology(bond3149).
unmarked(bond3149).
has_binding_with(atom_147_11,atom_147_12).
first_bound_atom(bond3150,atom_147_11).
second_bound_atom(bond3150,atom_147_12).
single_bond(bond3150).
non_stereo_bond(bond3150).
either_ring_or_chain_topology(bond3150).
unmarked(bond3150).
has_binding_with(atom_147_13,atom_147_14).
first_bound_atom(bond3151,atom_147_13).
second_bound_atom(bond3151,atom_147_14).
single_bond(bond3151).
non_stereo_bond(bond3151).
either_ring_or_chain_topology(bond3151).
unmarked(bond3151).
has_binding_with(atom_147_14,atom_147_15).
first_bound_atom(bond3152,atom_147_14).
second_bound_atom(bond3152,atom_147_15).
single_bond(bond3152).
non_stereo_bond(bond3152).
either_ring_or_chain_topology(bond3152).
unmarked(bond3152).
has_binding_with(atom_147_15,atom_147_16).
first_bound_atom(bond3153,atom_147_15).
second_bound_atom(bond3153,atom_147_16).
single_bond(bond3153).
non_stereo_bond(bond3153).
either_ring_or_chain_topology(bond3153).
unmarked(bond3153).
has_binding_with(atom_147_16,atom_147_17).
first_bound_atom(bond3154,atom_147_16).
second_bound_atom(bond3154,atom_147_17).
single_bond(bond3154).
non_stereo_bond(bond3154).
either_ring_or_chain_topology(bond3154).
unmarked(bond3154).
has_binding_with(atom_147_17,atom_147_18).
first_bound_atom(bond3155,atom_147_17).
second_bound_atom(bond3155,atom_147_18).
single_bond(bond3155).
non_stereo_bond(bond3155).
either_ring_or_chain_topology(bond3155).
unmarked(bond3155).
has_binding_with(atom_147_18,atom_147_19).
first_bound_atom(bond3156,atom_147_18).
second_bound_atom(bond3156,atom_147_19).
single_bond(bond3156).
non_stereo_bond(bond3156).
either_ring_or_chain_topology(bond3156).
unmarked(bond3156).
has_binding_with(atom_147_19,atom_147_20).
first_bound_atom(bond3157,atom_147_19).
second_bound_atom(bond3157,atom_147_20).
single_bond(bond3157).
non_stereo_bond(bond3157).
either_ring_or_chain_topology(bond3157).
unmarked(bond3157).
has_binding_with(atom_147_21,atom_147_22).
first_bound_atom(bond3158,atom_147_21).
second_bound_atom(bond3158,atom_147_22).
single_bond(bond3158).
non_stereo_bond(bond3158).
either_ring_or_chain_topology(bond3158).
unmarked(bond3158).
has_binding_with(atom_147_22,atom_147_23).
first_bound_atom(bond3159,atom_147_22).
second_bound_atom(bond3159,atom_147_23).
single_bond(bond3159).
non_stereo_bond(bond3159).
either_ring_or_chain_topology(bond3159).
unmarked(bond3159).
has_binding_with(atom_147_23,atom_147_24).
first_bound_atom(bond3160,atom_147_23).
second_bound_atom(bond3160,atom_147_24).
single_bond(bond3160).
non_stereo_bond(bond3160).
either_ring_or_chain_topology(bond3160).
unmarked(bond3160).
has_binding_with(atom_147_24,atom_147_25).
first_bound_atom(bond3161,atom_147_24).
second_bound_atom(bond3161,atom_147_25).
single_bond(bond3161).
non_stereo_bond(bond3161).
either_ring_or_chain_topology(bond3161).
unmarked(bond3161).
has_binding_with(atom_147_25,atom_147_26).
first_bound_atom(bond3162,atom_147_25).
second_bound_atom(bond3162,atom_147_26).
single_bond(bond3162).
non_stereo_bond(bond3162).
either_ring_or_chain_topology(bond3162).
unmarked(bond3162).
has_binding_with(atom_147_26,atom_147_27).
first_bound_atom(bond3163,atom_147_26).
second_bound_atom(bond3163,atom_147_27).
single_bond(bond3163).
non_stereo_bond(bond3163).
either_ring_or_chain_topology(bond3163).
unmarked(bond3163).
has_binding_with(atom_147_27,atom_147_28).
first_bound_atom(bond3164,atom_147_27).
second_bound_atom(bond3164,atom_147_28).
single_bond(bond3164).
non_stereo_bond(bond3164).
either_ring_or_chain_topology(bond3164).
unmarked(bond3164).
is_atom(atom_147_1).
atom_number(molecule147,atom_147_1,1).
atom_coordinate_x(atom_147_1,2.2899).
atom_coordinate_y(atom_147_1,-2.0002).
atom_coordinate_z(atom_147_1,0.0000).
atom_symbol(atom_147_1,c).
mass_difference(atom_147_1,0).
charge(atom_147_1,0).
atom_atom_mapping_number(atom_147_1,0).
is_atom(atom_147_2).
atom_number(molecule147,atom_147_2,2).
atom_coordinate_x(atom_147_2,2.2899).
atom_coordinate_y(atom_147_2,-3.3245).
atom_coordinate_z(atom_147_2,0.0000).
atom_symbol(atom_147_2,c).
mass_difference(atom_147_2,0).
charge(atom_147_2,0).
atom_atom_mapping_number(atom_147_2,0).
is_atom(atom_147_3).
atom_number(molecule147,atom_147_3,3).
atom_coordinate_x(atom_147_3,3.4349).
atom_coordinate_y(atom_147_3,-1.3243).
atom_coordinate_z(atom_147_3,0.0000).
atom_symbol(atom_147_3,c).
mass_difference(atom_147_3,0).
charge(atom_147_3,0).
atom_atom_mapping_number(atom_147_3,0).
is_atom(atom_147_4).
atom_number(molecule147,atom_147_4,4).
atom_coordinate_x(atom_147_4,3.4349).
atom_coordinate_y(atom_147_4,-3.9867).
atom_coordinate_z(atom_147_4,0.0000).
atom_symbol(atom_147_4,c).
mass_difference(atom_147_4,0).
charge(atom_147_4,0).
atom_atom_mapping_number(atom_147_4,0).
is_atom(atom_147_5).
atom_number(molecule147,atom_147_5,5).
atom_coordinate_x(atom_147_5,3.4349).
atom_coordinate_y(atom_147_5,0.0000).
atom_coordinate_z(atom_147_5,0.0000).
atom_symbol(atom_147_5,o).
mass_difference(atom_147_5,0).
charge(atom_147_5,0).
atom_atom_mapping_number(atom_147_5,0).
is_atom(atom_147_6).
atom_number(molecule147,atom_147_6,6).
atom_coordinate_x(atom_147_6,4.5936).
atom_coordinate_y(atom_147_6,-3.3245).
atom_coordinate_z(atom_147_6,0.0000).
atom_symbol(atom_147_6,o).
mass_difference(atom_147_6,0).
charge(atom_147_6,0).
atom_atom_mapping_number(atom_147_6,0).
is_atom(atom_147_7).
atom_number(molecule147,atom_147_7,7).
atom_coordinate_x(atom_147_7,4.5936).
atom_coordinate_y(atom_147_7,-2.0002).
atom_coordinate_z(atom_147_7,0.0000).
atom_symbol(atom_147_7,o).
mass_difference(atom_147_7,0).
charge(atom_147_7,0).
atom_atom_mapping_number(atom_147_7,0).
is_atom(atom_147_8).
atom_number(molecule147,atom_147_8,8).
atom_coordinate_x(atom_147_8,3.4349).
atom_coordinate_y(atom_147_8,-5.3110).
atom_coordinate_z(atom_147_8,0.0000).
atom_symbol(atom_147_8,o).
mass_difference(atom_147_8,0).
charge(atom_147_8,0).
atom_atom_mapping_number(atom_147_8,0).
is_atom(atom_147_9).
atom_number(molecule147,atom_147_9,9).
atom_coordinate_x(atom_147_9,1.1312).
atom_coordinate_y(atom_147_9,-1.3243).
atom_coordinate_z(atom_147_9,0.0000).
atom_symbol(atom_147_9,c).
mass_difference(atom_147_9,0).
charge(atom_147_9,0).
atom_atom_mapping_number(atom_147_9,0).
is_atom(atom_147_10).
atom_number(molecule147,atom_147_10,10).
atom_coordinate_x(atom_147_10,1.1312).
atom_coordinate_y(atom_147_10,-3.9867).
atom_coordinate_z(atom_147_10,0.0000).
atom_symbol(atom_147_10,c).
mass_difference(atom_147_10,0).
charge(atom_147_10,0).
atom_atom_mapping_number(atom_147_10,0).
is_atom(atom_147_11).
atom_number(molecule147,atom_147_11,11).
atom_coordinate_x(atom_147_11,0.0000).
atom_coordinate_y(atom_147_11,-2.0002).
atom_coordinate_z(atom_147_11,0.0000).
atom_symbol(atom_147_11,c).
mass_difference(atom_147_11,0).
charge(atom_147_11,0).
atom_atom_mapping_number(atom_147_11,0).
is_atom(atom_147_12).
atom_number(molecule147,atom_147_12,12).
atom_coordinate_x(atom_147_12,0.0000).
atom_coordinate_y(atom_147_12,-3.3245).
atom_coordinate_z(atom_147_12,0.0000).
atom_symbol(atom_147_12,c).
mass_difference(atom_147_12,0).
charge(atom_147_12,0).
atom_atom_mapping_number(atom_147_12,0).
is_atom(atom_147_13).
atom_number(molecule147,atom_147_13,13).
atom_coordinate_x(atom_147_13,4.5936).
atom_coordinate_y(atom_147_13,-5.9869).
atom_coordinate_z(atom_147_13,0.0000).
atom_symbol(atom_147_13,c).
mass_difference(atom_147_13,0).
charge(atom_147_13,0).
atom_atom_mapping_number(atom_147_13,0).
is_atom(atom_147_14).
atom_number(molecule147,atom_147_14,14).
atom_coordinate_x(atom_147_14,4.5936).
atom_coordinate_y(atom_147_14,-7.3112).
atom_coordinate_z(atom_147_14,0.0000).
atom_symbol(atom_147_14,c).
mass_difference(atom_147_14,0).
charge(atom_147_14,0).
atom_atom_mapping_number(atom_147_14,0).
is_atom(atom_147_15).
atom_number(molecule147,atom_147_15,15).
atom_coordinate_x(atom_147_15,5.7386).
atom_coordinate_y(atom_147_15,-7.9734).
atom_coordinate_z(atom_147_15,0.0000).
atom_symbol(atom_147_15,c).
mass_difference(atom_147_15,0).
charge(atom_147_15,0).
atom_atom_mapping_number(atom_147_15,0).
is_atom(atom_147_16).
atom_number(molecule147,atom_147_16,16).
atom_coordinate_x(atom_147_16,5.7386).
atom_coordinate_y(atom_147_16,-9.2976).
atom_coordinate_z(atom_147_16,0.0000).
atom_symbol(atom_147_16,c).
mass_difference(atom_147_16,0).
charge(atom_147_16,0).
atom_atom_mapping_number(atom_147_16,0).
is_atom(atom_147_17).
atom_number(molecule147,atom_147_17,17).
atom_coordinate_x(atom_147_17,6.8974).
atom_coordinate_y(atom_147_17,-9.9736).
atom_coordinate_z(atom_147_17,0.0000).
atom_symbol(atom_147_17,c).
mass_difference(atom_147_17,0).
charge(atom_147_17,0).
atom_atom_mapping_number(atom_147_17,0).
is_atom(atom_147_18).
atom_number(molecule147,atom_147_18,18).
atom_coordinate_x(atom_147_18,6.8974).
atom_coordinate_y(atom_147_18,-11.2979).
atom_coordinate_z(atom_147_18,0.0000).
atom_symbol(atom_147_18,c).
mass_difference(atom_147_18,0).
charge(atom_147_18,0).
atom_atom_mapping_number(atom_147_18,0).
is_atom(atom_147_19).
atom_number(molecule147,atom_147_19,19).
atom_coordinate_x(atom_147_19,8.0561).
atom_coordinate_y(atom_147_19,-11.9600).
atom_coordinate_z(atom_147_19,0.0000).
atom_symbol(atom_147_19,c).
mass_difference(atom_147_19,0).
charge(atom_147_19,0).
atom_atom_mapping_number(atom_147_19,0).
is_atom(atom_147_20).
atom_number(molecule147,atom_147_20,20).
atom_coordinate_x(atom_147_20,8.0561).
atom_coordinate_y(atom_147_20,-13.2843).
atom_coordinate_z(atom_147_20,0.0000).
atom_symbol(atom_147_20,c).
mass_difference(atom_147_20,0).
charge(atom_147_20,0).
atom_atom_mapping_number(atom_147_20,0).
is_atom(atom_147_21).
atom_number(molecule147,atom_147_21,21).
atom_coordinate_x(atom_147_21,5.7386).
atom_coordinate_y(atom_147_21,-1.3243).
atom_coordinate_z(atom_147_21,0.0000).
atom_symbol(atom_147_21,c).
mass_difference(atom_147_21,0).
charge(atom_147_21,0).
atom_atom_mapping_number(atom_147_21,0).
is_atom(atom_147_22).
atom_number(molecule147,atom_147_22,22).
atom_coordinate_x(atom_147_22,6.8974).
atom_coordinate_y(atom_147_22,-2.0002).
atom_coordinate_z(atom_147_22,0.0000).
atom_symbol(atom_147_22,c).
mass_difference(atom_147_22,0).
charge(atom_147_22,0).
atom_atom_mapping_number(atom_147_22,0).
is_atom(atom_147_23).
atom_number(molecule147,atom_147_23,23).
atom_coordinate_x(atom_147_23,8.0561).
atom_coordinate_y(atom_147_23,-1.3243).
atom_coordinate_z(atom_147_23,0.0000).
atom_symbol(atom_147_23,c).
mass_difference(atom_147_23,0).
charge(atom_147_23,0).
atom_atom_mapping_number(atom_147_23,0).
is_atom(atom_147_24).
atom_number(molecule147,atom_147_24,24).
atom_coordinate_x(atom_147_24,9.2011).
atom_coordinate_y(atom_147_24,-2.0002).
atom_coordinate_z(atom_147_24,0.0000).
atom_symbol(atom_147_24,c).
mass_difference(atom_147_24,0).
charge(atom_147_24,0).
atom_atom_mapping_number(atom_147_24,0).
is_atom(atom_147_25).
atom_number(molecule147,atom_147_25,25).
atom_coordinate_x(atom_147_25,10.3598).
atom_coordinate_y(atom_147_25,-1.3243).
atom_coordinate_z(atom_147_25,0.0000).
atom_symbol(atom_147_25,c).
mass_difference(atom_147_25,0).
charge(atom_147_25,0).
atom_atom_mapping_number(atom_147_25,0).
is_atom(atom_147_26).
atom_number(molecule147,atom_147_26,26).
atom_coordinate_x(atom_147_26,11.4910).
atom_coordinate_y(atom_147_26,-2.0002).
atom_coordinate_z(atom_147_26,0.0000).
atom_symbol(atom_147_26,c).
mass_difference(atom_147_26,0).
charge(atom_147_26,0).
atom_atom_mapping_number(atom_147_26,0).
is_atom(atom_147_27).
atom_number(molecule147,atom_147_27,27).
atom_coordinate_x(atom_147_27,12.6360).
atom_coordinate_y(atom_147_27,-1.3243).
atom_coordinate_z(atom_147_27,0.0000).
atom_symbol(atom_147_27,c).
mass_difference(atom_147_27,0).
charge(atom_147_27,0).
atom_atom_mapping_number(atom_147_27,0).
is_atom(atom_147_28).
atom_number(molecule147,atom_147_28,28).
atom_coordinate_x(atom_147_28,13.7947).
atom_coordinate_y(atom_147_28,-2.0002).
atom_coordinate_z(atom_147_28,0.0000).
atom_symbol(atom_147_28,c).
mass_difference(atom_147_28,0).
charge(atom_147_28,0).
atom_atom_mapping_number(atom_147_28,0).
dsstox_rid(molecule147,22454).
dsstox_cid(molecule147,1956).
dsstox_generic_sid(molecule147,21956).
% const1c3bc7843db38080c504e99873e3bae70608172996682d6b0ea9ed1e --> 147_NCTRER_v4b
dsstox_fileid(molecule147,const1c3bc7843db38080c504e99873e3bae70608172996682d6b0ea9ed1e).
structure_formula(molecule147,c24h38o4).
structure_molecularweight(molecule147,390.5561).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule147,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule147,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule147,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const2b335ec424e2acd2ab09fdebd74f1c6376760552cebfc48bba29aaa2 --> bis(n-octyl) phthalate
testsubstance_chemicalname(molecule147,const2b335ec424e2acd2ab09fdebd74f1c6376760552cebfc48bba29aaa2).
% constebe7bed74bd421eb770425fc78adf48cfdc02c9d69492de60ee223e7 --> 117-84-0
testsubstance_casrn(molecule147,constebe7bed74bd421eb770425fc78adf48cfdc02c9d69492de60ee223e7).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule147,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constaa7a9d737bd809bf73502c6d4125c0511b00766cf2edbde2ab783cbf --> dioctyl phthalate
structure_chemicalname_iupac(molecule147,constaa7a9d737bd809bf73502c6d4125c0511b00766cf2edbde2ab783cbf).
% const549e0e28056370d14e3e3a0c5e3d24f656ee9f000aab1668daa1c6dd --> CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
structure_smiles(molecule147,const549e0e28056370d14e3e3a0c5e3d24f656ee9f000aab1668daa1c6dd).
% const549e0e28056370d14e3e3a0c5e3d24f656ee9f000aab1668daa1c6dd --> CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
structure_parent_smiles(molecule147,const549e0e28056370d14e3e3a0c5e3d24f656ee9f000aab1668daa1c6dd).
% constf70330573ca94d5bd0d9326080fda23e2dcdc72101814f629e5822d1 --> InChI=1/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
structure_inchi(molecule147,constf70330573ca94d5bd0d9326080fda23e2dcdc72101814f629e5822d1).
% consta36648e897fbbea7874d9ef80ef881f07f3ddbf77c211f5e3f59b885 --> MQIUGAXCHLFZKX-UHFFFAOYAZ
structure_inchikey(molecule147,consta36648e897fbbea7874d9ef80ef881f07f3ddbf77c211f5e3f59b885).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule147,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule147,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule147,rat).
chemclass_erb(molecule147,misc).
er_rba(molecule147,0).
log_er_rba(molecule147,-10000).
f1_ring(molecule147,1).
f2_aromaticring(molecule147,1).
f3_phenolicring(molecule147,0).
f4_heteroatom(molecule147,0).
f5_phenol3nphenyl(molecule147,0).
f6_otherkeyfeatures(molecule147,0).
logp(molecule147,8.54).
number_of_atoms(molecule148,14).
number_of_bonds(molecule148,14).
number_of_atom_lists(molecule148,0).
has_binding_with(atom_148_1,atom_148_2).
first_bound_atom(bond3165,atom_148_1).
second_bound_atom(bond3165,atom_148_2).
double_bond(bond3165).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3165).
either_ring_or_chain_topology(bond3165).
unmarked(bond3165).
has_binding_with(atom_148_1,atom_148_10).
first_bound_atom(bond3166,atom_148_1).
second_bound_atom(bond3166,atom_148_10).
single_bond(bond3166).
non_stereo_bond(bond3166).
either_ring_or_chain_topology(bond3166).
unmarked(bond3166).
has_binding_with(atom_148_1,atom_148_11).
first_bound_atom(bond3167,atom_148_1).
second_bound_atom(bond3167,atom_148_11).
single_bond(bond3167).
non_stereo_bond(bond3167).
either_ring_or_chain_topology(bond3167).
unmarked(bond3167).
has_binding_with(atom_148_2,atom_148_3).
first_bound_atom(bond3168,atom_148_2).
second_bound_atom(bond3168,atom_148_3).
single_bond(bond3168).
non_stereo_bond(bond3168).
either_ring_or_chain_topology(bond3168).
unmarked(bond3168).
has_binding_with(atom_148_2,atom_148_7).
first_bound_atom(bond3169,atom_148_2).
second_bound_atom(bond3169,atom_148_7).
single_bond(bond3169).
non_stereo_bond(bond3169).
either_ring_or_chain_topology(bond3169).
unmarked(bond3169).
has_binding_with(atom_148_3,atom_148_4).
first_bound_atom(bond3170,atom_148_3).
second_bound_atom(bond3170,atom_148_4).
double_bond(bond3170).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3170).
either_ring_or_chain_topology(bond3170).
unmarked(bond3170).
has_binding_with(atom_148_3,atom_148_5).
first_bound_atom(bond3171,atom_148_3).
second_bound_atom(bond3171,atom_148_5).
single_bond(bond3171).
non_stereo_bond(bond3171).
either_ring_or_chain_topology(bond3171).
unmarked(bond3171).
has_binding_with(atom_148_5,atom_148_6).
first_bound_atom(bond3172,atom_148_5).
second_bound_atom(bond3172,atom_148_6).
single_bond(bond3172).
non_stereo_bond(bond3172).
either_ring_or_chain_topology(bond3172).
unmarked(bond3172).
has_binding_with(atom_148_7,atom_148_8).
first_bound_atom(bond3173,atom_148_7).
second_bound_atom(bond3173,atom_148_8).
double_bond(bond3173).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3173).
either_ring_or_chain_topology(bond3173).
unmarked(bond3173).
has_binding_with(atom_148_8,atom_148_9).
first_bound_atom(bond3174,atom_148_8).
second_bound_atom(bond3174,atom_148_9).
single_bond(bond3174).
non_stereo_bond(bond3174).
either_ring_or_chain_topology(bond3174).
unmarked(bond3174).
has_binding_with(atom_148_9,atom_148_10).
first_bound_atom(bond3175,atom_148_9).
second_bound_atom(bond3175,atom_148_10).
double_bond(bond3175).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3175).
either_ring_or_chain_topology(bond3175).
unmarked(bond3175).
has_binding_with(atom_148_11,atom_148_12).
first_bound_atom(bond3176,atom_148_11).
second_bound_atom(bond3176,atom_148_12).
double_bond(bond3176).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3176).
either_ring_or_chain_topology(bond3176).
unmarked(bond3176).
has_binding_with(atom_148_11,atom_148_13).
first_bound_atom(bond3177,atom_148_11).
second_bound_atom(bond3177,atom_148_13).
single_bond(bond3177).
non_stereo_bond(bond3177).
either_ring_or_chain_topology(bond3177).
unmarked(bond3177).
has_binding_with(atom_148_13,atom_148_14).
first_bound_atom(bond3178,atom_148_13).
second_bound_atom(bond3178,atom_148_14).
single_bond(bond3178).
non_stereo_bond(bond3178).
either_ring_or_chain_topology(bond3178).
unmarked(bond3178).
is_atom(atom_148_1).
atom_number(molecule148,atom_148_1,1).
atom_coordinate_x(atom_148_1,2.6608).
atom_coordinate_y(atom_148_1,-2.3037).
atom_coordinate_z(atom_148_1,0.0000).
atom_symbol(atom_148_1,c).
mass_difference(atom_148_1,0).
charge(atom_148_1,0).
atom_atom_mapping_number(atom_148_1,0).
is_atom(atom_148_2).
atom_number(molecule148,atom_148_2,2).
atom_coordinate_x(atom_148_2,1.9927).
atom_coordinate_y(atom_148_2,-3.4556).
atom_coordinate_z(atom_148_2,0.0000).
atom_symbol(atom_148_2,c).
mass_difference(atom_148_2,0).
charge(atom_148_2,0).
atom_atom_mapping_number(atom_148_2,0).
is_atom(atom_148_3).
atom_number(molecule148,atom_148_3,3).
atom_coordinate_x(atom_148_3,2.6608).
atom_coordinate_y(atom_148_3,-4.6074).
atom_coordinate_z(atom_148_3,0.0000).
atom_symbol(atom_148_3,c).
mass_difference(atom_148_3,0).
charge(atom_148_3,0).
atom_atom_mapping_number(atom_148_3,0).
is_atom(atom_148_4).
atom_number(molecule148,atom_148_4,4).
atom_coordinate_x(atom_148_4,1.9927).
atom_coordinate_y(atom_148_4,-5.7593).
atom_coordinate_z(atom_148_4,0.0000).
atom_symbol(atom_148_4,o).
mass_difference(atom_148_4,0).
charge(atom_148_4,0).
atom_atom_mapping_number(atom_148_4,0).
is_atom(atom_148_5).
atom_number(molecule148,atom_148_5,5).
atom_coordinate_x(atom_148_5,3.9912).
atom_coordinate_y(atom_148_5,-4.6074).
atom_coordinate_z(atom_148_5,0.0000).
atom_symbol(atom_148_5,o).
mass_difference(atom_148_5,0).
charge(atom_148_5,0).
atom_atom_mapping_number(atom_148_5,0).
is_atom(atom_148_6).
atom_number(molecule148,atom_148_6,6).
atom_coordinate_x(atom_148_6,4.6535).
atom_coordinate_y(atom_148_6,-5.7593).
atom_coordinate_z(atom_148_6,0.0000).
atom_symbol(atom_148_6,c).
mass_difference(atom_148_6,0).
charge(atom_148_6,0).
atom_atom_mapping_number(atom_148_6,0).
is_atom(atom_148_7).
atom_number(molecule148,atom_148_7,7).
atom_coordinate_x(atom_148_7,0.6623).
atom_coordinate_y(atom_148_7,-3.4556).
atom_coordinate_z(atom_148_7,0.0000).
atom_symbol(atom_148_7,c).
mass_difference(atom_148_7,0).
charge(atom_148_7,0).
atom_atom_mapping_number(atom_148_7,0).
is_atom(atom_148_8).
atom_number(molecule148,atom_148_8,8).
atom_coordinate_x(atom_148_8,0.0000).
atom_coordinate_y(atom_148_8,-2.3037).
atom_coordinate_z(atom_148_8,0.0000).
atom_symbol(atom_148_8,c).
mass_difference(atom_148_8,0).
charge(atom_148_8,0).
atom_atom_mapping_number(atom_148_8,0).
is_atom(atom_148_9).
atom_number(molecule148,atom_148_9,9).
atom_coordinate_x(atom_148_9,0.6623).
atom_coordinate_y(atom_148_9,-1.1519).
atom_coordinate_z(atom_148_9,0.0000).
atom_symbol(atom_148_9,c).
mass_difference(atom_148_9,0).
charge(atom_148_9,0).
atom_atom_mapping_number(atom_148_9,0).
is_atom(atom_148_10).
atom_number(molecule148,atom_148_10,10).
atom_coordinate_x(atom_148_10,1.9927).
atom_coordinate_y(atom_148_10,-1.1519).
atom_coordinate_z(atom_148_10,0.0000).
atom_symbol(atom_148_10,c).
mass_difference(atom_148_10,0).
charge(atom_148_10,0).
atom_atom_mapping_number(atom_148_10,0).
is_atom(atom_148_11).
atom_number(molecule148,atom_148_11,11).
atom_coordinate_x(atom_148_11,3.9912).
atom_coordinate_y(atom_148_11,-2.3037).
atom_coordinate_z(atom_148_11,0.0000).
atom_symbol(atom_148_11,c).
mass_difference(atom_148_11,0).
charge(atom_148_11,0).
atom_atom_mapping_number(atom_148_11,0).
is_atom(atom_148_12).
atom_number(molecule148,atom_148_12,12).
atom_coordinate_x(atom_148_12,4.6535).
atom_coordinate_y(atom_148_12,-3.4556).
atom_coordinate_z(atom_148_12,0.0000).
atom_symbol(atom_148_12,o).
mass_difference(atom_148_12,0).
charge(atom_148_12,0).
atom_atom_mapping_number(atom_148_12,0).
is_atom(atom_148_13).
atom_number(molecule148,atom_148_13,13).
atom_coordinate_x(atom_148_13,4.6535).
atom_coordinate_y(atom_148_13,-1.1519).
atom_coordinate_z(atom_148_13,0.0000).
atom_symbol(atom_148_13,o).
mass_difference(atom_148_13,0).
charge(atom_148_13,0).
atom_atom_mapping_number(atom_148_13,0).
is_atom(atom_148_14).
atom_number(molecule148,atom_148_14,14).
atom_coordinate_x(atom_148_14,3.9912).
atom_coordinate_y(atom_148_14,0.0000).
atom_coordinate_z(atom_148_14,0.0000).
atom_symbol(atom_148_14,c).
mass_difference(atom_148_14,0).
charge(atom_148_14,0).
atom_atom_mapping_number(atom_148_14,0).
dsstox_rid(molecule148,22455).
dsstox_cid(molecule148,2455).
dsstox_generic_sid(molecule148,22455).
% const12628792a8f33423d93776b80d7c06e5eac6df58cc10b36700371afb --> 148_NCTRER_v4b
dsstox_fileid(molecule148,const12628792a8f33423d93776b80d7c06e5eac6df58cc10b36700371afb).
structure_formula(molecule148,c10h10o4).
structure_molecularweight(molecule148,194.184).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule148,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule148,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule148,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const491664cbce9f32247c47148cf27fcaec94323bd76033fda1c9026014 --> dimethyl phthalate
testsubstance_chemicalname(molecule148,const491664cbce9f32247c47148cf27fcaec94323bd76033fda1c9026014).
% constc63a814096e536a29721d1a308914a982b420521be656e306701cd3f --> 131-11-3
testsubstance_casrn(molecule148,constc63a814096e536a29721d1a308914a982b420521be656e306701cd3f).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule148,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const491664cbce9f32247c47148cf27fcaec94323bd76033fda1c9026014 --> dimethyl phthalate
structure_chemicalname_iupac(molecule148,const491664cbce9f32247c47148cf27fcaec94323bd76033fda1c9026014).
% conste85151c43a688cd676d78aa30191fa6b561b512051930f1dea0d8c16 --> C1(=C(C(=O)OC)C=CC=C1)C(=O)OC
structure_smiles(molecule148,conste85151c43a688cd676d78aa30191fa6b561b512051930f1dea0d8c16).
% conste85151c43a688cd676d78aa30191fa6b561b512051930f1dea0d8c16 --> C1(=C(C(=O)OC)C=CC=C1)C(=O)OC
structure_parent_smiles(molecule148,conste85151c43a688cd676d78aa30191fa6b561b512051930f1dea0d8c16).
% constef05c7628ec92292bfe7d808daca96c153da4ae76b9dfac472918bf4 --> InChI=1/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
structure_inchi(molecule148,constef05c7628ec92292bfe7d808daca96c153da4ae76b9dfac472918bf4).
% const2267eed2b94af5de4ffa3b8779389f748f03357ae419aadcabb7dc07 --> NIQCNGHVCWTJSM-UHFFFAOYAF
structure_inchikey(molecule148,const2267eed2b94af5de4ffa3b8779389f748f03357ae419aadcabb7dc07).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule148,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule148,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule148,rat).
chemclass_erb(molecule148,misc).
er_rba(molecule148,0).
log_er_rba(molecule148,-10000).
f1_ring(molecule148,1).
f2_aromaticring(molecule148,1).
f3_phenolicring(molecule148,0).
f4_heteroatom(molecule148,0).
f5_phenol3nphenyl(molecule148,0).
f6_otherkeyfeatures(molecule148,0).
logp(molecule148,1.66).
number_of_atoms(molecule149,9).
number_of_bonds(molecule149,9).
number_of_atom_lists(molecule149,0).
has_binding_with(atom_149_1,atom_149_2).
first_bound_atom(bond3179,atom_149_1).
second_bound_atom(bond3179,atom_149_2).
single_bond(bond3179).
non_stereo_bond(bond3179).
either_ring_or_chain_topology(bond3179).
unmarked(bond3179).
has_binding_with(atom_149_2,atom_149_3).
first_bound_atom(bond3180,atom_149_2).
second_bound_atom(bond3180,atom_149_3).
double_bond(bond3180).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3180).
either_ring_or_chain_topology(bond3180).
unmarked(bond3180).
has_binding_with(atom_149_2,atom_149_9).
first_bound_atom(bond3181,atom_149_2).
second_bound_atom(bond3181,atom_149_9).
single_bond(bond3181).
non_stereo_bond(bond3181).
either_ring_or_chain_topology(bond3181).
unmarked(bond3181).
has_binding_with(atom_149_3,atom_149_4).
first_bound_atom(bond3182,atom_149_3).
second_bound_atom(bond3182,atom_149_4).
single_bond(bond3182).
non_stereo_bond(bond3182).
either_ring_or_chain_topology(bond3182).
unmarked(bond3182).
has_binding_with(atom_149_4,atom_149_5).
first_bound_atom(bond3183,atom_149_4).
second_bound_atom(bond3183,atom_149_5).
single_bond(bond3183).
non_stereo_bond(bond3183).
either_ring_or_chain_topology(bond3183).
unmarked(bond3183).
has_binding_with(atom_149_4,atom_149_6).
first_bound_atom(bond3184,atom_149_4).
second_bound_atom(bond3184,atom_149_6).
double_bond(bond3184).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3184).
either_ring_or_chain_topology(bond3184).
unmarked(bond3184).
has_binding_with(atom_149_6,atom_149_7).
first_bound_atom(bond3185,atom_149_6).
second_bound_atom(bond3185,atom_149_7).
single_bond(bond3185).
non_stereo_bond(bond3185).
either_ring_or_chain_topology(bond3185).
unmarked(bond3185).
has_binding_with(atom_149_6,atom_149_8).
first_bound_atom(bond3186,atom_149_6).
second_bound_atom(bond3186,atom_149_8).
single_bond(bond3186).
non_stereo_bond(bond3186).
either_ring_or_chain_topology(bond3186).
unmarked(bond3186).
has_binding_with(atom_149_8,atom_149_9).
first_bound_atom(bond3187,atom_149_8).
second_bound_atom(bond3187,atom_149_9).
double_bond(bond3187).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3187).
either_ring_or_chain_topology(bond3187).
unmarked(bond3187).
is_atom(atom_149_1).
atom_number(molecule149,atom_149_1,1).
atom_coordinate_x(atom_149_1,4.6082).
atom_coordinate_y(atom_149_1,-2.6589).
atom_coordinate_z(atom_149_1,0.0000).
atom_symbol(atom_149_1,o).
mass_difference(atom_149_1,0).
charge(atom_149_1,0).
atom_atom_mapping_number(atom_149_1,0).
is_atom(atom_149_2).
atom_number(molecule149,atom_149_2,2).
atom_coordinate_x(atom_149_2,3.4561).
atom_coordinate_y(atom_149_2,-1.9953).
atom_coordinate_z(atom_149_2,0.0000).
atom_symbol(atom_149_2,c).
mass_difference(atom_149_2,0).
charge(atom_149_2,0).
atom_atom_mapping_number(atom_149_2,0).
is_atom(atom_149_3).
atom_number(molecule149,atom_149_3,3).
atom_coordinate_x(atom_149_3,2.3041).
atom_coordinate_y(atom_149_3,-2.6589).
atom_coordinate_z(atom_149_3,0.0000).
atom_symbol(atom_149_3,c).
mass_difference(atom_149_3,0).
charge(atom_149_3,0).
atom_atom_mapping_number(atom_149_3,0).
is_atom(atom_149_4).
atom_number(molecule149,atom_149_4,4).
atom_coordinate_x(atom_149_4,1.1520).
atom_coordinate_y(atom_149_4,-1.9953).
atom_coordinate_z(atom_149_4,0.0000).
atom_symbol(atom_149_4,c).
mass_difference(atom_149_4,0).
charge(atom_149_4,0).
atom_atom_mapping_number(atom_149_4,0).
is_atom(atom_149_5).
atom_number(molecule149,atom_149_5,5).
atom_coordinate_x(atom_149_5,0.0000).
atom_coordinate_y(atom_149_5,-2.6589).
atom_coordinate_z(atom_149_5,0.0000).
atom_symbol(atom_149_5,c).
mass_difference(atom_149_5,0).
charge(atom_149_5,0).
atom_atom_mapping_number(atom_149_5,0).
is_atom(atom_149_6).
atom_number(molecule149,atom_149_6,6).
atom_coordinate_x(atom_149_6,1.1520).
atom_coordinate_y(atom_149_6,-0.6636).
atom_coordinate_z(atom_149_6,0.0000).
atom_symbol(atom_149_6,c).
mass_difference(atom_149_6,0).
charge(atom_149_6,0).
atom_atom_mapping_number(atom_149_6,0).
is_atom(atom_149_7).
atom_number(molecule149,atom_149_7,7).
atom_coordinate_x(atom_149_7,0.0000).
atom_coordinate_y(atom_149_7,0.0000).
atom_coordinate_z(atom_149_7,0.0000).
atom_symbol(atom_149_7,cl).
mass_difference(atom_149_7,0).
charge(atom_149_7,0).
atom_atom_mapping_number(atom_149_7,0).
is_atom(atom_149_8).
atom_number(molecule149,atom_149_8,8).
atom_coordinate_x(atom_149_8,2.3041).
atom_coordinate_y(atom_149_8,0.0000).
atom_coordinate_z(atom_149_8,0.0000).
atom_symbol(atom_149_8,c).
mass_difference(atom_149_8,0).
charge(atom_149_8,0).
atom_atom_mapping_number(atom_149_8,0).
is_atom(atom_149_9).
atom_number(molecule149,atom_149_9,9).
atom_coordinate_x(atom_149_9,3.4561).
atom_coordinate_y(atom_149_9,-0.6636).
atom_coordinate_z(atom_149_9,0.0000).
atom_symbol(atom_149_9,c).
mass_difference(atom_149_9,0).
charge(atom_149_9,0).
atom_atom_mapping_number(atom_149_9,0).
dsstox_rid(molecule149,22456).
dsstox_cid(molecule149,1717).
dsstox_generic_sid(molecule149,21717).
% const8d05a63dc14c2974962990fd24ddd58208b6f7c5bfbc3a85d496f5bb --> 149_NCTRER_v4b
dsstox_fileid(molecule149,const8d05a63dc14c2974962990fd24ddd58208b6f7c5bfbc3a85d496f5bb).
structure_formula(molecule149,c7h7clo).
structure_molecularweight(molecule149,142.5847).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule149,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule149,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule149,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constf10964f3853e372fd41601d3a4807b1ae379fe51d18c659698843852 --> 4-chloro-3-methylphenol
testsubstance_chemicalname(molecule149,constf10964f3853e372fd41601d3a4807b1ae379fe51d18c659698843852).
% const9c7955e0aef33d52481a93198ff7bf0ff9d07cee8a0c061f1d40ee5c --> 59-50-7
testsubstance_casrn(molecule149,const9c7955e0aef33d52481a93198ff7bf0ff9d07cee8a0c061f1d40ee5c).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule149,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constf10964f3853e372fd41601d3a4807b1ae379fe51d18c659698843852 --> 4-chloro-3-methylphenol
structure_chemicalname_iupac(molecule149,constf10964f3853e372fd41601d3a4807b1ae379fe51d18c659698843852).
% const46783fa103c63e145e9c1f99f80660d9b8444c839a8800df60581457 --> OC1=CC(C)=C(Cl)C=C1
structure_smiles(molecule149,const46783fa103c63e145e9c1f99f80660d9b8444c839a8800df60581457).
% const46783fa103c63e145e9c1f99f80660d9b8444c839a8800df60581457 --> OC1=CC(C)=C(Cl)C=C1
structure_parent_smiles(molecule149,const46783fa103c63e145e9c1f99f80660d9b8444c839a8800df60581457).
% const55047e91ab59c90cf5d1e85f120199fa0984f603bd8b6d138d28894e --> InChI=1/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
structure_inchi(molecule149,const55047e91ab59c90cf5d1e85f120199fa0984f603bd8b6d138d28894e).
% const15dcc83aa866d0dab58311ba280943cffba3c91c8347f03055ccb2b3 --> CFKMVGJGLGKFKI-UHFFFAOYAE
structure_inchikey(molecule149,const15dcc83aa866d0dab58311ba280943cffba3c91c8347f03055ccb2b3).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule149,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule149,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule149,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule149,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule149,0.00041).
log_er_rba(molecule149,-3.38).
mean_er_rba_chemclass(molecule149,0.00088).
f1_ring(molecule149,1).
f2_aromaticring(molecule149,1).
f3_phenolicring(molecule149,1).
f4_heteroatom(molecule149,0).
f5_phenol3nphenyl(molecule149,0).
f6_otherkeyfeatures(molecule149,1).
logp(molecule149,2.7).
number_of_atoms(molecule150,8).
number_of_bonds(molecule150,8).
number_of_atom_lists(molecule150,0).
has_binding_with(atom_150_1,atom_150_2).
first_bound_atom(bond3188,atom_150_1).
second_bound_atom(bond3188,atom_150_2).
single_bond(bond3188).
non_stereo_bond(bond3188).
either_ring_or_chain_topology(bond3188).
unmarked(bond3188).
has_binding_with(atom_150_2,atom_150_3).
first_bound_atom(bond3189,atom_150_2).
second_bound_atom(bond3189,atom_150_3).
double_bond(bond3189).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3189).
either_ring_or_chain_topology(bond3189).
unmarked(bond3189).
has_binding_with(atom_150_2,atom_150_8).
first_bound_atom(bond3190,atom_150_2).
second_bound_atom(bond3190,atom_150_8).
single_bond(bond3190).
non_stereo_bond(bond3190).
either_ring_or_chain_topology(bond3190).
unmarked(bond3190).
has_binding_with(atom_150_3,atom_150_4).
first_bound_atom(bond3191,atom_150_3).
second_bound_atom(bond3191,atom_150_4).
single_bond(bond3191).
non_stereo_bond(bond3191).
either_ring_or_chain_topology(bond3191).
unmarked(bond3191).
has_binding_with(atom_150_4,atom_150_5).
first_bound_atom(bond3192,atom_150_4).
second_bound_atom(bond3192,atom_150_5).
double_bond(bond3192).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3192).
either_ring_or_chain_topology(bond3192).
unmarked(bond3192).
has_binding_with(atom_150_5,atom_150_6).
first_bound_atom(bond3193,atom_150_5).
second_bound_atom(bond3193,atom_150_6).
single_bond(bond3193).
non_stereo_bond(bond3193).
either_ring_or_chain_topology(bond3193).
unmarked(bond3193).
has_binding_with(atom_150_5,atom_150_7).
first_bound_atom(bond3194,atom_150_5).
second_bound_atom(bond3194,atom_150_7).
single_bond(bond3194).
non_stereo_bond(bond3194).
either_ring_or_chain_topology(bond3194).
unmarked(bond3194).
has_binding_with(atom_150_7,atom_150_8).
first_bound_atom(bond3195,atom_150_7).
second_bound_atom(bond3195,atom_150_8).
double_bond(bond3195).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3195).
either_ring_or_chain_topology(bond3195).
unmarked(bond3195).
is_atom(atom_150_1).
atom_number(molecule150,atom_150_1,1).
atom_coordinate_x(atom_150_1,0.0000).
atom_coordinate_y(atom_150_1,-1.1545).
atom_coordinate_z(atom_150_1,0.0000).
atom_symbol(atom_150_1,o).
mass_difference(atom_150_1,0).
charge(atom_150_1,0).
atom_atom_mapping_number(atom_150_1,0).
is_atom(atom_150_2).
atom_number(molecule150,atom_150_2,2).
atom_coordinate_x(atom_150_2,1.3300).
atom_coordinate_y(atom_150_2,-1.1545).
atom_coordinate_z(atom_150_2,0.0000).
atom_symbol(atom_150_2,c).
mass_difference(atom_150_2,0).
charge(atom_150_2,0).
atom_atom_mapping_number(atom_150_2,0).
is_atom(atom_150_3).
atom_number(molecule150,atom_150_3,3).
atom_coordinate_x(atom_150_3,1.9950).
atom_coordinate_y(atom_150_3,0.0000).
atom_coordinate_z(atom_150_3,0.0000).
atom_symbol(atom_150_3,c).
mass_difference(atom_150_3,0).
charge(atom_150_3,0).
atom_atom_mapping_number(atom_150_3,0).
is_atom(atom_150_4).
atom_number(molecule150,atom_150_4,4).
atom_coordinate_x(atom_150_4,3.3250).
atom_coordinate_y(atom_150_4,0.0000).
atom_coordinate_z(atom_150_4,0.0000).
atom_symbol(atom_150_4,c).
mass_difference(atom_150_4,0).
charge(atom_150_4,0).
atom_atom_mapping_number(atom_150_4,0).
is_atom(atom_150_5).
atom_number(molecule150,atom_150_5,5).
atom_coordinate_x(atom_150_5,3.9900).
atom_coordinate_y(atom_150_5,-1.1545).
atom_coordinate_z(atom_150_5,0.0000).
atom_symbol(atom_150_5,c).
mass_difference(atom_150_5,0).
charge(atom_150_5,0).
atom_atom_mapping_number(atom_150_5,0).
is_atom(atom_150_6).
atom_number(molecule150,atom_150_6,6).
atom_coordinate_x(atom_150_6,5.3201).
atom_coordinate_y(atom_150_6,-1.1545).
atom_coordinate_z(atom_150_6,0.0000).
atom_symbol(atom_150_6,c).
mass_difference(atom_150_6,0).
charge(atom_150_6,0).
atom_atom_mapping_number(atom_150_6,0).
is_atom(atom_150_7).
atom_number(molecule150,atom_150_7,7).
atom_coordinate_x(atom_150_7,3.3250).
atom_coordinate_y(atom_150_7,-2.3036).
atom_coordinate_z(atom_150_7,0.0000).
atom_symbol(atom_150_7,c).
mass_difference(atom_150_7,0).
charge(atom_150_7,0).
atom_atom_mapping_number(atom_150_7,0).
is_atom(atom_150_8).
atom_number(molecule150,atom_150_8,8).
atom_coordinate_x(atom_150_8,1.9950).
atom_coordinate_y(atom_150_8,-2.3036).
atom_coordinate_z(atom_150_8,0.0000).
atom_symbol(atom_150_8,c).
mass_difference(atom_150_8,0).
charge(atom_150_8,0).
atom_atom_mapping_number(atom_150_8,0).
dsstox_rid(molecule150,22457).
dsstox_cid(molecule150,1869).
dsstox_generic_sid(molecule150,21869).
% const4e46a88157ba2b7b2bd77c74db91fb9e8ef047060262ddf76783b305 --> 150_NCTRER_v4b
dsstox_fileid(molecule150,const4e46a88157ba2b7b2bd77c74db91fb9e8ef047060262ddf76783b305).
structure_formula(molecule150,c7h8o).
structure_molecularweight(molecule150,108.1378).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule150,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule150,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule150,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% conste0662dfe6432f1be563a12ba0db124bb9fc5c055a1a763ff1ddc18de --> 4-methylphenol
testsubstance_chemicalname(molecule150,conste0662dfe6432f1be563a12ba0db124bb9fc5c055a1a763ff1ddc18de).
% const993b30c4ae5cd22974ffb7504942d162c97d55f4581c9d31c4b7fce1 --> 106-44-5
testsubstance_casrn(molecule150,const993b30c4ae5cd22974ffb7504942d162c97d55f4581c9d31c4b7fce1).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule150,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const76880d03303088b3da0e2ec5e6225969dd1e8796ca763dc95d73b245 --> p-cresol
structure_chemicalname_iupac(molecule150,const76880d03303088b3da0e2ec5e6225969dd1e8796ca763dc95d73b245).
% conste3b83e534542d2534c0380aa847162b5d71bc079785dfe4063194215 --> OC1=CC=C(C)C=C1
structure_smiles(molecule150,conste3b83e534542d2534c0380aa847162b5d71bc079785dfe4063194215).
% conste3b83e534542d2534c0380aa847162b5d71bc079785dfe4063194215 --> OC1=CC=C(C)C=C1
structure_parent_smiles(molecule150,conste3b83e534542d2534c0380aa847162b5d71bc079785dfe4063194215).
% constd94609711fdfd4fc72274896c6a2f1c249a9ea115a8c44783cd9bdea --> InChI=1/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
structure_inchi(molecule150,constd94609711fdfd4fc72274896c6a2f1c249a9ea115a8c44783cd9bdea).
% const8d5e226cf093b53ef0730e9281b15daa21c904e9052345815c2f56bd --> IWDCLRJOBJJRNH-UHFFFAOYAN
structure_inchikey(molecule150,const8d5e226cf093b53ef0730e9281b15daa21c904e9052345815c2f56bd).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule150,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule150,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule150,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule150,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule150,0.00003).
log_er_rba(molecule150,-4.5).
mean_er_rba_chemclass(molecule150,0.00088).
f1_ring(molecule150,1).
f2_aromaticring(molecule150,1).
f3_phenolicring(molecule150,1).
f4_heteroatom(molecule150,0).
f5_phenol3nphenyl(molecule150,0).
f6_otherkeyfeatures(molecule150,1).
logp(molecule150,2.06).
number_of_atoms(molecule151,17).
number_of_bonds(molecule151,18).
number_of_atom_lists(molecule151,0).
has_binding_with(atom_151_1,atom_151_2).
first_bound_atom(bond3196,atom_151_1).
second_bound_atom(bond3196,atom_151_2).
double_bond(bond3196).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3196).
either_ring_or_chain_topology(bond3196).
unmarked(bond3196).
has_binding_with(atom_151_1,atom_151_5).
first_bound_atom(bond3197,atom_151_1).
second_bound_atom(bond3197,atom_151_5).
single_bond(bond3197).
non_stereo_bond(bond3197).
either_ring_or_chain_topology(bond3197).
unmarked(bond3197).
has_binding_with(atom_151_2,atom_151_3).
first_bound_atom(bond3198,atom_151_2).
second_bound_atom(bond3198,atom_151_3).
single_bond(bond3198).
non_stereo_bond(bond3198).
either_ring_or_chain_topology(bond3198).
unmarked(bond3198).
has_binding_with(atom_151_2,atom_151_17).
first_bound_atom(bond3199,atom_151_2).
second_bound_atom(bond3199,atom_151_17).
single_bond(bond3199).
non_stereo_bond(bond3199).
either_ring_or_chain_topology(bond3199).
unmarked(bond3199).
has_binding_with(atom_151_3,atom_151_4).
first_bound_atom(bond3200,atom_151_3).
second_bound_atom(bond3200,atom_151_4).
double_bond(bond3200).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3200).
either_ring_or_chain_topology(bond3200).
unmarked(bond3200).
has_binding_with(atom_151_4,atom_151_6).
first_bound_atom(bond3201,atom_151_4).
second_bound_atom(bond3201,atom_151_6).
single_bond(bond3201).
non_stereo_bond(bond3201).
either_ring_or_chain_topology(bond3201).
unmarked(bond3201).
has_binding_with(atom_151_5,atom_151_6).
first_bound_atom(bond3202,atom_151_5).
second_bound_atom(bond3202,atom_151_6).
double_bond(bond3202).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3202).
either_ring_or_chain_topology(bond3202).
unmarked(bond3202).
has_binding_with(atom_151_6,atom_151_7).
first_bound_atom(bond3203,atom_151_6).
second_bound_atom(bond3203,atom_151_7).
single_bond(bond3203).
non_stereo_bond(bond3203).
either_ring_or_chain_topology(bond3203).
unmarked(bond3203).
has_binding_with(atom_151_7,atom_151_14).
first_bound_atom(bond3204,atom_151_7).
second_bound_atom(bond3204,atom_151_14).
double_bond(bond3204).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3204).
either_ring_or_chain_topology(bond3204).
unmarked(bond3204).
has_binding_with(atom_151_7,atom_151_8).
first_bound_atom(bond3205,atom_151_7).
second_bound_atom(bond3205,atom_151_8).
single_bond(bond3205).
non_stereo_bond(bond3205).
either_ring_or_chain_topology(bond3205).
unmarked(bond3205).
has_binding_with(atom_151_8,atom_151_9).
first_bound_atom(bond3206,atom_151_8).
second_bound_atom(bond3206,atom_151_9).
double_bond(bond3206).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3206).
either_ring_or_chain_topology(bond3206).
unmarked(bond3206).
has_binding_with(atom_151_9,atom_151_11).
first_bound_atom(bond3207,atom_151_9).
second_bound_atom(bond3207,atom_151_11).
single_bond(bond3207).
non_stereo_bond(bond3207).
either_ring_or_chain_topology(bond3207).
unmarked(bond3207).
has_binding_with(atom_151_10,atom_151_11).
first_bound_atom(bond3208,atom_151_10).
second_bound_atom(bond3208,atom_151_11).
double_bond(bond3208).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3208).
either_ring_or_chain_topology(bond3208).
unmarked(bond3208).
has_binding_with(atom_151_10,atom_151_13).
first_bound_atom(bond3209,atom_151_10).
second_bound_atom(bond3209,atom_151_13).
single_bond(bond3209).
non_stereo_bond(bond3209).
either_ring_or_chain_topology(bond3209).
unmarked(bond3209).
has_binding_with(atom_151_11,atom_151_12).
first_bound_atom(bond3210,atom_151_11).
second_bound_atom(bond3210,atom_151_12).
single_bond(bond3210).
non_stereo_bond(bond3210).
either_ring_or_chain_topology(bond3210).
unmarked(bond3210).
has_binding_with(atom_151_12,atom_151_16).
first_bound_atom(bond3211,atom_151_12).
second_bound_atom(bond3211,atom_151_16).
double_bond(bond3211).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3211).
either_ring_or_chain_topology(bond3211).
unmarked(bond3211).
has_binding_with(atom_151_13,atom_151_15).
first_bound_atom(bond3212,atom_151_13).
second_bound_atom(bond3212,atom_151_15).
double_bond(bond3212).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3212).
either_ring_or_chain_topology(bond3212).
unmarked(bond3212).
has_binding_with(atom_151_15,atom_151_16).
first_bound_atom(bond3213,atom_151_15).
second_bound_atom(bond3213,atom_151_16).
single_bond(bond3213).
non_stereo_bond(bond3213).
either_ring_or_chain_topology(bond3213).
unmarked(bond3213).
is_atom(atom_151_1).
atom_number(molecule151,atom_151_1,1).
atom_coordinate_x(atom_151_1,1.1514).
atom_coordinate_y(atom_151_1,-3.9886).
atom_coordinate_z(atom_151_1,0.0000).
atom_symbol(atom_151_1,c).
mass_difference(atom_151_1,0).
charge(atom_151_1,0).
atom_atom_mapping_number(atom_151_1,0).
is_atom(atom_151_2).
atom_number(molecule151,atom_151_2,2).
atom_coordinate_x(atom_151_2,1.1514).
atom_coordinate_y(atom_151_2,-2.6713).
atom_coordinate_z(atom_151_2,0.0000).
atom_symbol(atom_151_2,c).
mass_difference(atom_151_2,0).
charge(atom_151_2,0).
atom_atom_mapping_number(atom_151_2,0).
is_atom(atom_151_3).
atom_number(molecule151,atom_151_3,3).
atom_coordinate_x(atom_151_3,2.3029).
atom_coordinate_y(atom_151_3,-1.9989).
atom_coordinate_z(atom_151_3,0.0000).
atom_symbol(atom_151_3,c).
mass_difference(atom_151_3,0).
charge(atom_151_3,0).
atom_atom_mapping_number(atom_151_3,0).
is_atom(atom_151_4).
atom_number(molecule151,atom_151_4,4).
atom_coordinate_x(atom_151_4,3.4635).
atom_coordinate_y(atom_151_4,-2.6713).
atom_coordinate_z(atom_151_4,0.0000).
atom_symbol(atom_151_4,c).
mass_difference(atom_151_4,0).
charge(atom_151_4,0).
atom_atom_mapping_number(atom_151_4,0).
is_atom(atom_151_5).
atom_number(molecule151,atom_151_5,5).
atom_coordinate_x(atom_151_5,2.3029).
atom_coordinate_y(atom_151_5,-4.6610).
atom_coordinate_z(atom_151_5,0.0000).
atom_symbol(atom_151_5,c).
mass_difference(atom_151_5,0).
charge(atom_151_5,0).
atom_atom_mapping_number(atom_151_5,0).
is_atom(atom_151_6).
atom_number(molecule151,atom_151_6,6).
atom_coordinate_x(atom_151_6,3.4635).
atom_coordinate_y(atom_151_6,-3.9886).
atom_coordinate_z(atom_151_6,0.0000).
atom_symbol(atom_151_6,c).
mass_difference(atom_151_6,0).
charge(atom_151_6,0).
atom_atom_mapping_number(atom_151_6,0).
is_atom(atom_151_7).
atom_number(molecule151,atom_151_7,7).
atom_coordinate_x(atom_151_7,4.6150).
atom_coordinate_y(atom_151_7,-4.6610).
atom_coordinate_z(atom_151_7,0.0000).
atom_symbol(atom_151_7,c).
mass_difference(atom_151_7,0).
charge(atom_151_7,0).
atom_atom_mapping_number(atom_151_7,0).
is_atom(atom_151_8).
atom_number(molecule151,atom_151_8,8).
atom_coordinate_x(atom_151_8,5.7664).
atom_coordinate_y(atom_151_8,-3.9886).
atom_coordinate_z(atom_151_8,0.0000).
atom_symbol(atom_151_8,c).
mass_difference(atom_151_8,0).
charge(atom_151_8,0).
atom_atom_mapping_number(atom_151_8,0).
is_atom(atom_151_9).
atom_number(molecule151,atom_151_9,9).
atom_coordinate_x(atom_151_9,5.7664).
atom_coordinate_y(atom_151_9,-2.6713).
atom_coordinate_z(atom_151_9,0.0000).
atom_symbol(atom_151_9,c).
mass_difference(atom_151_9,0).
charge(atom_151_9,0).
atom_atom_mapping_number(atom_151_9,0).
is_atom(atom_151_10).
atom_number(molecule151,atom_151_10,10).
atom_coordinate_x(atom_151_10,8.0601).
atom_coordinate_y(atom_151_10,-2.6713).
atom_coordinate_z(atom_151_10,0.0000).
atom_symbol(atom_151_10,c).
mass_difference(atom_151_10,0).
charge(atom_151_10,0).
atom_atom_mapping_number(atom_151_10,0).
is_atom(atom_151_11).
atom_number(molecule151,atom_151_11,11).
atom_coordinate_x(atom_151_11,6.9086).
atom_coordinate_y(atom_151_11,-1.9989).
atom_coordinate_z(atom_151_11,0.0000).
atom_symbol(atom_151_11,c).
mass_difference(atom_151_11,0).
charge(atom_151_11,0).
atom_atom_mapping_number(atom_151_11,0).
is_atom(atom_151_12).
atom_number(molecule151,atom_151_12,12).
atom_coordinate_x(atom_151_12,6.9086).
atom_coordinate_y(atom_151_12,-0.6724).
atom_coordinate_z(atom_151_12,0.0000).
atom_symbol(atom_151_12,c).
mass_difference(atom_151_12,0).
charge(atom_151_12,0).
atom_atom_mapping_number(atom_151_12,0).
is_atom(atom_151_13).
atom_number(molecule151,atom_151_13,13).
atom_coordinate_x(atom_151_13,9.2115).
atom_coordinate_y(atom_151_13,-1.9989).
atom_coordinate_z(atom_151_13,0.0000).
atom_symbol(atom_151_13,c).
mass_difference(atom_151_13,0).
charge(atom_151_13,0).
atom_atom_mapping_number(atom_151_13,0).
is_atom(atom_151_14).
atom_number(molecule151,atom_151_14,14).
atom_coordinate_x(atom_151_14,4.6150).
atom_coordinate_y(atom_151_14,-5.9875).
atom_coordinate_z(atom_151_14,0.0000).
atom_symbol(atom_151_14,o).
mass_difference(atom_151_14,0).
charge(atom_151_14,0).
atom_atom_mapping_number(atom_151_14,0).
is_atom(atom_151_15).
atom_number(molecule151,atom_151_15,15).
atom_coordinate_x(atom_151_15,9.2115).
atom_coordinate_y(atom_151_15,-0.6724).
atom_coordinate_z(atom_151_15,0.0000).
atom_symbol(atom_151_15,c).
mass_difference(atom_151_15,0).
charge(atom_151_15,0).
atom_atom_mapping_number(atom_151_15,0).
is_atom(atom_151_16).
atom_number(molecule151,atom_151_16,16).
atom_coordinate_x(atom_151_16,8.0601).
atom_coordinate_y(atom_151_16,0.0000).
atom_coordinate_z(atom_151_16,0.0000).
atom_symbol(atom_151_16,c).
mass_difference(atom_151_16,0).
charge(atom_151_16,0).
atom_atom_mapping_number(atom_151_16,0).
is_atom(atom_151_17).
atom_number(molecule151,atom_151_17,17).
atom_coordinate_x(atom_151_17,0.0000).
atom_coordinate_y(atom_151_17,-1.9989).
atom_coordinate_z(atom_151_17,0.0000).
atom_symbol(atom_151_17,o).
mass_difference(atom_151_17,0).
charge(atom_151_17,0).
atom_atom_mapping_number(atom_151_17,0).
dsstox_rid(molecule151,22458).
dsstox_cid(molecule151,2458).
dsstox_generic_sid(molecule151,22458).
% conste1d5b7567aff7d722c7b81be8c55881f4b2679ac55b0704ccd1c3535 --> 151_NCTRER_v4b
dsstox_fileid(molecule151,conste1d5b7567aff7d722c7b81be8c55881f4b2679ac55b0704ccd1c3535).
structure_formula(molecule151,c15h12o2).
structure_molecularweight(molecule151,224.2546).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule151,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule151,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule151,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const280d2ddc95770f3df6ce8083e2c5f1c1845fbe23f9f8ffe5d8ace846 --> 4'-hydroxychalcone
testsubstance_chemicalname(molecule151,const280d2ddc95770f3df6ce8083e2c5f1c1845fbe23f9f8ffe5d8ace846).
% const99cb42e362e5b6f5cf7e17e008683b2ea9d00b01844752f0a20c11ba --> 2657-25-2
testsubstance_casrn(molecule151,const99cb42e362e5b6f5cf7e17e008683b2ea9d00b01844752f0a20c11ba).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule151,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule151,stereochem).
% consteefbf9857615e0b4fd16ac144246d740dad99d94be8c496919906149 --> (2E)-1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one
structure_chemicalname_iupac(molecule151,consteefbf9857615e0b4fd16ac144246d740dad99d94be8c496919906149).
% const1b550dd230f2b75e0edba2d8c794697d6b52339c0735243b3e80b2a0 --> O=C(/C=C/C2=CC=CC=C2)C1=CC=C(O)C=C1
structure_smiles(molecule151,const1b550dd230f2b75e0edba2d8c794697d6b52339c0735243b3e80b2a0).
% const1b550dd230f2b75e0edba2d8c794697d6b52339c0735243b3e80b2a0 --> O=C(/C=C/C2=CC=CC=C2)C1=CC=C(O)C=C1
structure_parent_smiles(molecule151,const1b550dd230f2b75e0edba2d8c794697d6b52339c0735243b3e80b2a0).
% const3bc9b98776b4360ee94aa36f5cc6b97178fdd6166967757610c15db7 --> InChI=1/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+
structure_inchi(molecule151,const3bc9b98776b4360ee94aa36f5cc6b97178fdd6166967757610c15db7).
% const21c1bab01b35d8430e6adc680306ad31dd120bd770d8d50757988f21 --> UAHGNXFYLAJDIN-IZZDOVSWBO
structure_inchikey(molecule151,const21c1bab01b35d8430e6adc680306ad31dd120bd770d8d50757988f21).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule151,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule151,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule151,rat).
% const7f5f3948897ec1a7f046f31fbd514b48a04a32a1a3d2ff43904b8b84 --> Phytoestrogens Chalconoids
chemclass_erb(molecule151,const7f5f3948897ec1a7f046f31fbd514b48a04a32a1a3d2ff43904b8b84).
er_rba(molecule151,0.0037).
log_er_rba(molecule151,-2.43).
mean_er_rba_chemclass(molecule151,0.019).
f1_ring(molecule151,1).
f2_aromaticring(molecule151,1).
f3_phenolicring(molecule151,1).
f4_heteroatom(molecule151,0).
f5_phenol3nphenyl(molecule151,1).
f6_otherkeyfeatures(molecule151,0).
logp(molecule151,3.18).
number_of_atoms(molecule152,16).
number_of_bonds(molecule152,17).
number_of_atom_lists(molecule152,0).
has_binding_with(atom_152_1,atom_152_2).
first_bound_atom(bond3214,atom_152_1).
second_bound_atom(bond3214,atom_152_2).
double_bond(bond3214).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3214).
either_ring_or_chain_topology(bond3214).
unmarked(bond3214).
has_binding_with(atom_152_1,atom_152_6).
first_bound_atom(bond3215,atom_152_1).
second_bound_atom(bond3215,atom_152_6).
single_bond(bond3215).
non_stereo_bond(bond3215).
either_ring_or_chain_topology(bond3215).
unmarked(bond3215).
has_binding_with(atom_152_1,atom_152_7).
first_bound_atom(bond3216,atom_152_1).
second_bound_atom(bond3216,atom_152_7).
single_bond(bond3216).
non_stereo_bond(bond3216).
either_ring_or_chain_topology(bond3216).
unmarked(bond3216).
has_binding_with(atom_152_2,atom_152_3).
first_bound_atom(bond3217,atom_152_2).
second_bound_atom(bond3217,atom_152_3).
single_bond(bond3217).
non_stereo_bond(bond3217).
either_ring_or_chain_topology(bond3217).
unmarked(bond3217).
has_binding_with(atom_152_3,atom_152_4).
first_bound_atom(bond3218,atom_152_3).
second_bound_atom(bond3218,atom_152_4).
double_bond(bond3218).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3218).
either_ring_or_chain_topology(bond3218).
unmarked(bond3218).
has_binding_with(atom_152_4,atom_152_5).
first_bound_atom(bond3219,atom_152_4).
second_bound_atom(bond3219,atom_152_5).
single_bond(bond3219).
non_stereo_bond(bond3219).
either_ring_or_chain_topology(bond3219).
unmarked(bond3219).
has_binding_with(atom_152_5,atom_152_6).
first_bound_atom(bond3220,atom_152_5).
second_bound_atom(bond3220,atom_152_6).
double_bond(bond3220).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3220).
either_ring_or_chain_topology(bond3220).
unmarked(bond3220).
has_binding_with(atom_152_7,atom_152_8).
first_bound_atom(bond3221,atom_152_7).
second_bound_atom(bond3221,atom_152_8).
double_bond(bond3221).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3221).
either_ring_or_chain_topology(bond3221).
unmarked(bond3221).
has_binding_with(atom_152_8,atom_152_9).
first_bound_atom(bond3222,atom_152_8).
second_bound_atom(bond3222,atom_152_9).
single_bond(bond3222).
non_stereo_bond(bond3222).
either_ring_or_chain_topology(bond3222).
unmarked(bond3222).
has_binding_with(atom_152_9,atom_152_10).
first_bound_atom(bond3223,atom_152_9).
second_bound_atom(bond3223,atom_152_10).
double_bond(bond3223).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3223).
either_ring_or_chain_topology(bond3223).
unmarked(bond3223).
has_binding_with(atom_152_10,atom_152_11).
first_bound_atom(bond3224,atom_152_10).
second_bound_atom(bond3224,atom_152_11).
single_bond(bond3224).
non_stereo_bond(bond3224).
either_ring_or_chain_topology(bond3224).
unmarked(bond3224).
has_binding_with(atom_152_11,atom_152_12).
first_bound_atom(bond3225,atom_152_11).
second_bound_atom(bond3225,atom_152_12).
double_bond(bond3225).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3225).
either_ring_or_chain_topology(bond3225).
unmarked(bond3225).
has_binding_with(atom_152_11,atom_152_16).
first_bound_atom(bond3226,atom_152_11).
second_bound_atom(bond3226,atom_152_16).
single_bond(bond3226).
non_stereo_bond(bond3226).
either_ring_or_chain_topology(bond3226).
unmarked(bond3226).
has_binding_with(atom_152_12,atom_152_13).
first_bound_atom(bond3227,atom_152_12).
second_bound_atom(bond3227,atom_152_13).
single_bond(bond3227).
non_stereo_bond(bond3227).
either_ring_or_chain_topology(bond3227).
unmarked(bond3227).
has_binding_with(atom_152_13,atom_152_14).
first_bound_atom(bond3228,atom_152_13).
second_bound_atom(bond3228,atom_152_14).
double_bond(bond3228).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3228).
either_ring_or_chain_topology(bond3228).
unmarked(bond3228).
has_binding_with(atom_152_14,atom_152_15).
first_bound_atom(bond3229,atom_152_14).
second_bound_atom(bond3229,atom_152_15).
single_bond(bond3229).
non_stereo_bond(bond3229).
either_ring_or_chain_topology(bond3229).
unmarked(bond3229).
has_binding_with(atom_152_15,atom_152_16).
first_bound_atom(bond3230,atom_152_15).
second_bound_atom(bond3230,atom_152_16).
double_bond(bond3230).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3230).
either_ring_or_chain_topology(bond3230).
unmarked(bond3230).
is_atom(atom_152_1).
atom_number(molecule152,atom_152_1,1).
atom_coordinate_x(atom_152_1,2.6607).
atom_coordinate_y(atom_152_1,-1.1494).
atom_coordinate_z(atom_152_1,0.0000).
atom_symbol(atom_152_1,c).
mass_difference(atom_152_1,0).
charge(atom_152_1,0).
atom_atom_mapping_number(atom_152_1,0).
is_atom(atom_152_2).
atom_number(molecule152,atom_152_2,2).
atom_coordinate_x(atom_152_2,1.9902).
atom_coordinate_y(atom_152_2,-2.2989).
atom_coordinate_z(atom_152_2,0.0000).
atom_symbol(atom_152_2,c).
mass_difference(atom_152_2,0).
charge(atom_152_2,0).
atom_atom_mapping_number(atom_152_2,0).
is_atom(atom_152_3).
atom_number(molecule152,atom_152_3,3).
atom_coordinate_x(atom_152_3,0.6599).
atom_coordinate_y(atom_152_3,-2.2989).
atom_coordinate_z(atom_152_3,0.0000).
atom_symbol(atom_152_3,c).
mass_difference(atom_152_3,0).
charge(atom_152_3,0).
atom_atom_mapping_number(atom_152_3,0).
is_atom(atom_152_4).
atom_number(molecule152,atom_152_4,4).
atom_coordinate_x(atom_152_4,0.0000).
atom_coordinate_y(atom_152_4,-1.1494).
atom_coordinate_z(atom_152_4,0.0000).
atom_symbol(atom_152_4,c).
mass_difference(atom_152_4,0).
charge(atom_152_4,0).
atom_atom_mapping_number(atom_152_4,0).
is_atom(atom_152_5).
atom_number(molecule152,atom_152_5,5).
atom_coordinate_x(atom_152_5,0.6599).
atom_coordinate_y(atom_152_5,0.0000).
atom_coordinate_z(atom_152_5,0.0000).
atom_symbol(atom_152_5,c).
mass_difference(atom_152_5,0).
charge(atom_152_5,0).
atom_atom_mapping_number(atom_152_5,0).
is_atom(atom_152_6).
atom_number(molecule152,atom_152_6,6).
atom_coordinate_x(atom_152_6,1.9902).
atom_coordinate_y(atom_152_6,0.0000).
atom_coordinate_z(atom_152_6,0.0000).
atom_symbol(atom_152_6,c).
mass_difference(atom_152_6,0).
charge(atom_152_6,0).
atom_atom_mapping_number(atom_152_6,0).
is_atom(atom_152_7).
atom_number(molecule152,atom_152_7,7).
atom_coordinate_x(atom_152_7,3.9911).
atom_coordinate_y(atom_152_7,-1.1494).
atom_coordinate_z(atom_152_7,0.0000).
atom_symbol(atom_152_7,c).
mass_difference(atom_152_7,0).
charge(atom_152_7,0).
atom_atom_mapping_number(atom_152_7,0).
is_atom(atom_152_8).
atom_number(molecule152,atom_152_8,8).
atom_coordinate_x(atom_152_8,4.6616).
atom_coordinate_y(atom_152_8,-2.2989).
atom_coordinate_z(atom_152_8,0.0000).
atom_symbol(atom_152_8,c).
mass_difference(atom_152_8,0).
charge(atom_152_8,0).
atom_atom_mapping_number(atom_152_8,0).
is_atom(atom_152_9).
atom_number(molecule152,atom_152_9,9).
atom_coordinate_x(atom_152_9,5.9920).
atom_coordinate_y(atom_152_9,-2.2989).
atom_coordinate_z(atom_152_9,0.0000).
atom_symbol(atom_152_9,c).
mass_difference(atom_152_9,0).
charge(atom_152_9,0).
atom_atom_mapping_number(atom_152_9,0).
is_atom(atom_152_10).
atom_number(molecule152,atom_152_10,10).
atom_coordinate_x(atom_152_10,6.6518).
atom_coordinate_y(atom_152_10,-3.4590).
atom_coordinate_z(atom_152_10,0.0000).
atom_symbol(atom_152_10,c).
mass_difference(atom_152_10,0).
charge(atom_152_10,0).
atom_atom_mapping_number(atom_152_10,0).
is_atom(atom_152_11).
atom_number(molecule152,atom_152_11,11).
atom_coordinate_x(atom_152_11,7.9822).
atom_coordinate_y(atom_152_11,-3.4590).
atom_coordinate_z(atom_152_11,0.0000).
atom_symbol(atom_152_11,c).
mass_difference(atom_152_11,0).
charge(atom_152_11,0).
atom_atom_mapping_number(atom_152_11,0).
is_atom(atom_152_12).
atom_number(molecule152,atom_152_12,12).
atom_coordinate_x(atom_152_12,8.6527).
atom_coordinate_y(atom_152_12,-2.2989).
atom_coordinate_z(atom_152_12,0.0000).
atom_symbol(atom_152_12,c).
mass_difference(atom_152_12,0).
charge(atom_152_12,0).
atom_atom_mapping_number(atom_152_12,0).
is_atom(atom_152_13).
atom_number(molecule152,atom_152_13,13).
atom_coordinate_x(atom_152_13,9.9724).
atom_coordinate_y(atom_152_13,-2.2989).
atom_coordinate_z(atom_152_13,0.0000).
atom_symbol(atom_152_13,c).
mass_difference(atom_152_13,0).
charge(atom_152_13,0).
atom_atom_mapping_number(atom_152_13,0).
is_atom(atom_152_14).
atom_number(molecule152,atom_152_14,14).
atom_coordinate_x(atom_152_14,10.6429).
atom_coordinate_y(atom_152_14,-3.4590).
atom_coordinate_z(atom_152_14,0.0000).
atom_symbol(atom_152_14,c).
mass_difference(atom_152_14,0).
charge(atom_152_14,0).
atom_atom_mapping_number(atom_152_14,0).
is_atom(atom_152_15).
atom_number(molecule152,atom_152_15,15).
atom_coordinate_x(atom_152_15,9.9724).
atom_coordinate_y(atom_152_15,-4.6084).
atom_coordinate_z(atom_152_15,0.0000).
atom_symbol(atom_152_15,c).
mass_difference(atom_152_15,0).
charge(atom_152_15,0).
atom_atom_mapping_number(atom_152_15,0).
is_atom(atom_152_16).
atom_number(molecule152,atom_152_16,16).
atom_coordinate_x(atom_152_16,8.6527).
atom_coordinate_y(atom_152_16,-4.6084).
atom_coordinate_z(atom_152_16,0.0000).
atom_symbol(atom_152_16,c).
mass_difference(atom_152_16,0).
charge(atom_152_16,0).
atom_atom_mapping_number(atom_152_16,0).
dsstox_rid(molecule152,22459).
dsstox_cid(molecule152,2132).
dsstox_generic_sid(molecule152,22459).
% const52c3c3ae43908dc082ee719d44cfbb30e1af6af7aa7897449f2eddd7 --> 152_NCTRER_v4b
dsstox_fileid(molecule152,const52c3c3ae43908dc082ee719d44cfbb30e1af6af7aa7897449f2eddd7).
structure_formula(molecule152,c16h14).
structure_molecularweight(molecule152,206.2824).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule152,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule152,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule152,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const4db5419dba1aae7ff39107c2c4e7279b237c9b3bca70a441eb44e462 --> trans,trans-1,4-diphenyl-1,3-butadiene
testsubstance_chemicalname(molecule152,const4db5419dba1aae7ff39107c2c4e7279b237c9b3bca70a441eb44e462).
% const11347d4c7c4abca6e0913dc4d33121c1b7b2cf9ac4f1951cefa18f01 --> 538-81-8
testsubstance_casrn(molecule152,const11347d4c7c4abca6e0913dc4d33121c1b7b2cf9ac4f1951cefa18f01).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule152,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule152,stereochem).
% constd6cc23ba6ea7d1794597f40d4b8ccc6e70463fce05242b442ec79557 --> 1,1'-(1E,3E)-buta-1,3-diene-1,4-diyldibenzene
structure_chemicalname_iupac(molecule152,constd6cc23ba6ea7d1794597f40d4b8ccc6e70463fce05242b442ec79557).
% const4875c94e5402dc18d034b122a413a39c78f2e0b26d316fa39861bdef --> C1(=CC=CC=C1)/C=C/C=C/C2=CC=CC=C2
structure_smiles(molecule152,const4875c94e5402dc18d034b122a413a39c78f2e0b26d316fa39861bdef).
% const4875c94e5402dc18d034b122a413a39c78f2e0b26d316fa39861bdef --> C1(=CC=CC=C1)/C=C/C=C/C2=CC=CC=C2
structure_parent_smiles(molecule152,const4875c94e5402dc18d034b122a413a39c78f2e0b26d316fa39861bdef).
% constf64ecb9879d5cc19735e54890f13a145b95f4bfc184197b5d21cc082 --> InChI=1/C16H14/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-14H/b13-7+,14-8+
structure_inchi(molecule152,constf64ecb9879d5cc19735e54890f13a145b95f4bfc184197b5d21cc082).
% const5594cc92525dbf89c9735b0878dfcbe0c7ddd9187f5ba012fd3230b8 --> JFLKFZNIIQFQBS-FNCQTZNRBI
structure_inchikey(molecule152,const5594cc92525dbf89c9735b0878dfcbe0c7ddd9187f5ba012fd3230b8).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule152,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule152,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule152,rat).
chemclass_erb(molecule152,misc).
er_rba(molecule152,0).
log_er_rba(molecule152,-10000).
f1_ring(molecule152,1).
f2_aromaticring(molecule152,1).
f3_phenolicring(molecule152,0).
f4_heteroatom(molecule152,0).
f5_phenol3nphenyl(molecule152,0).
f6_otherkeyfeatures(molecule152,0).
logp(molecule152,5.29).
number_of_atoms(molecule153,15).
number_of_bonds(molecule153,16).
number_of_atom_lists(molecule153,0).
has_binding_with(atom_153_1,atom_153_2).
first_bound_atom(bond3231,atom_153_1).
second_bound_atom(bond3231,atom_153_2).
double_bond(bond3231).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3231).
either_ring_or_chain_topology(bond3231).
unmarked(bond3231).
has_binding_with(atom_153_1,atom_153_6).
first_bound_atom(bond3232,atom_153_1).
second_bound_atom(bond3232,atom_153_6).
single_bond(bond3232).
non_stereo_bond(bond3232).
either_ring_or_chain_topology(bond3232).
unmarked(bond3232).
has_binding_with(atom_153_1,atom_153_15).
first_bound_atom(bond3233,atom_153_1).
second_bound_atom(bond3233,atom_153_15).
single_bond(bond3233).
non_stereo_bond(bond3233).
either_ring_or_chain_topology(bond3233).
unmarked(bond3233).
has_binding_with(atom_153_2,atom_153_3).
first_bound_atom(bond3234,atom_153_2).
second_bound_atom(bond3234,atom_153_3).
single_bond(bond3234).
non_stereo_bond(bond3234).
either_ring_or_chain_topology(bond3234).
unmarked(bond3234).
has_binding_with(atom_153_3,atom_153_4).
first_bound_atom(bond3235,atom_153_3).
second_bound_atom(bond3235,atom_153_4).
double_bond(bond3235).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3235).
either_ring_or_chain_topology(bond3235).
unmarked(bond3235).
has_binding_with(atom_153_4,atom_153_5).
first_bound_atom(bond3236,atom_153_4).
second_bound_atom(bond3236,atom_153_5).
single_bond(bond3236).
non_stereo_bond(bond3236).
either_ring_or_chain_topology(bond3236).
unmarked(bond3236).
has_binding_with(atom_153_4,atom_153_7).
first_bound_atom(bond3237,atom_153_4).
second_bound_atom(bond3237,atom_153_7).
single_bond(bond3237).
non_stereo_bond(bond3237).
either_ring_or_chain_topology(bond3237).
unmarked(bond3237).
has_binding_with(atom_153_5,atom_153_6).
first_bound_atom(bond3238,atom_153_5).
second_bound_atom(bond3238,atom_153_6).
double_bond(bond3238).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3238).
either_ring_or_chain_topology(bond3238).
unmarked(bond3238).
has_binding_with(atom_153_7,atom_153_8).
first_bound_atom(bond3239,atom_153_7).
second_bound_atom(bond3239,atom_153_8).
single_bond(bond3239).
non_stereo_bond(bond3239).
either_ring_or_chain_topology(bond3239).
unmarked(bond3239).
has_binding_with(atom_153_8,atom_153_9).
first_bound_atom(bond3240,atom_153_8).
second_bound_atom(bond3240,atom_153_9).
single_bond(bond3240).
non_stereo_bond(bond3240).
either_ring_or_chain_topology(bond3240).
unmarked(bond3240).
has_binding_with(atom_153_9,atom_153_10).
first_bound_atom(bond3241,atom_153_9).
second_bound_atom(bond3241,atom_153_10).
single_bond(bond3241).
non_stereo_bond(bond3241).
either_ring_or_chain_topology(bond3241).
unmarked(bond3241).
has_binding_with(atom_153_9,atom_153_14).
first_bound_atom(bond3242,atom_153_9).
second_bound_atom(bond3242,atom_153_14).
double_bond(bond3242).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3242).
either_ring_or_chain_topology(bond3242).
unmarked(bond3242).
has_binding_with(atom_153_10,atom_153_11).
first_bound_atom(bond3243,atom_153_10).
second_bound_atom(bond3243,atom_153_11).
double_bond(bond3243).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3243).
either_ring_or_chain_topology(bond3243).
unmarked(bond3243).
has_binding_with(atom_153_11,atom_153_12).
first_bound_atom(bond3244,atom_153_11).
second_bound_atom(bond3244,atom_153_12).
single_bond(bond3244).
non_stereo_bond(bond3244).
either_ring_or_chain_topology(bond3244).
unmarked(bond3244).
has_binding_with(atom_153_12,atom_153_13).
first_bound_atom(bond3245,atom_153_12).
second_bound_atom(bond3245,atom_153_13).
double_bond(bond3245).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3245).
either_ring_or_chain_topology(bond3245).
unmarked(bond3245).
has_binding_with(atom_153_13,atom_153_14).
first_bound_atom(bond3246,atom_153_13).
second_bound_atom(bond3246,atom_153_14).
single_bond(bond3246).
non_stereo_bond(bond3246).
either_ring_or_chain_topology(bond3246).
unmarked(bond3246).
is_atom(atom_153_1).
atom_number(molecule153,atom_153_1,1).
atom_coordinate_x(atom_153_1,8.6490).
atom_coordinate_y(atom_153_1,-2.3044).
atom_coordinate_z(atom_153_1,0.0000).
atom_symbol(atom_153_1,c).
mass_difference(atom_153_1,0).
charge(atom_153_1,0).
atom_atom_mapping_number(atom_153_1,0).
is_atom(atom_153_2).
atom_number(molecule153,atom_153_2,2).
atom_coordinate_x(atom_153_2,7.9806).
atom_coordinate_y(atom_153_2,-3.4516).
atom_coordinate_z(atom_153_2,0.0000).
atom_symbol(atom_153_2,c).
mass_difference(atom_153_2,0).
charge(atom_153_2,0).
atom_atom_mapping_number(atom_153_2,0).
is_atom(atom_153_3).
atom_number(molecule153,atom_153_3,3).
atom_coordinate_x(atom_153_3,6.6538).
atom_coordinate_y(atom_153_3,-3.4516).
atom_coordinate_z(atom_153_3,0.0000).
atom_symbol(atom_153_3,c).
mass_difference(atom_153_3,0).
charge(atom_153_3,0).
atom_atom_mapping_number(atom_153_3,0).
is_atom(atom_153_4).
atom_number(molecule153,atom_153_4,4).
atom_coordinate_x(atom_153_4,5.9855).
atom_coordinate_y(atom_153_4,-2.3044).
atom_coordinate_z(atom_153_4,0.0000).
atom_symbol(atom_153_4,c).
mass_difference(atom_153_4,0).
charge(atom_153_4,0).
atom_atom_mapping_number(atom_153_4,0).
is_atom(atom_153_5).
atom_number(molecule153,atom_153_5,5).
atom_coordinate_x(atom_153_5,6.6538).
atom_coordinate_y(atom_153_5,-1.1472).
atom_coordinate_z(atom_153_5,0.0000).
atom_symbol(atom_153_5,c).
mass_difference(atom_153_5,0).
charge(atom_153_5,0).
atom_atom_mapping_number(atom_153_5,0).
is_atom(atom_153_6).
atom_number(molecule153,atom_153_6,6).
atom_coordinate_x(atom_153_6,7.9806).
atom_coordinate_y(atom_153_6,-1.1472).
atom_coordinate_z(atom_153_6,0.0000).
atom_symbol(atom_153_6,c).
mass_difference(atom_153_6,0).
charge(atom_153_6,0).
atom_atom_mapping_number(atom_153_6,0).
is_atom(atom_153_7).
atom_number(molecule153,atom_153_7,7).
atom_coordinate_x(atom_153_7,4.6587).
atom_coordinate_y(atom_153_7,-2.3044).
atom_coordinate_z(atom_153_7,0.0000).
atom_symbol(atom_153_7,c).
mass_difference(atom_153_7,0).
charge(atom_153_7,0).
atom_atom_mapping_number(atom_153_7,0).
is_atom(atom_153_8).
atom_number(molecule153,atom_153_8,8).
atom_coordinate_x(atom_153_8,3.9903).
atom_coordinate_y(atom_153_8,-1.1472).
atom_coordinate_z(atom_153_8,0.0000).
atom_symbol(atom_153_8,c).
mass_difference(atom_153_8,0).
charge(atom_153_8,0).
atom_atom_mapping_number(atom_153_8,0).
is_atom(atom_153_9).
atom_number(molecule153,atom_153_9,9).
atom_coordinate_x(atom_153_9,2.6635).
atom_coordinate_y(atom_153_9,-1.1472).
atom_coordinate_z(atom_153_9,0.0000).
atom_symbol(atom_153_9,c).
mass_difference(atom_153_9,0).
charge(atom_153_9,0).
atom_atom_mapping_number(atom_153_9,0).
is_atom(atom_153_10).
atom_number(molecule153,atom_153_10,10).
atom_coordinate_x(atom_153_10,1.9952).
atom_coordinate_y(atom_153_10,-2.3044).
atom_coordinate_z(atom_153_10,0.0000).
atom_symbol(atom_153_10,c).
mass_difference(atom_153_10,0).
charge(atom_153_10,0).
atom_atom_mapping_number(atom_153_10,0).
is_atom(atom_153_11).
atom_number(molecule153,atom_153_11,11).
atom_coordinate_x(atom_153_11,0.6684).
atom_coordinate_y(atom_153_11,-2.3044).
atom_coordinate_z(atom_153_11,0.0000).
atom_symbol(atom_153_11,c).
mass_difference(atom_153_11,0).
charge(atom_153_11,0).
atom_atom_mapping_number(atom_153_11,0).
is_atom(atom_153_12).
atom_number(molecule153,atom_153_12,12).
atom_coordinate_x(atom_153_12,0.0000).
atom_coordinate_y(atom_153_12,-1.1472).
atom_coordinate_z(atom_153_12,0.0000).
atom_symbol(atom_153_12,c).
mass_difference(atom_153_12,0).
charge(atom_153_12,0).
atom_atom_mapping_number(atom_153_12,0).
is_atom(atom_153_13).
atom_number(molecule153,atom_153_13,13).
atom_coordinate_x(atom_153_13,0.6684).
atom_coordinate_y(atom_153_13,0.0000).
atom_coordinate_z(atom_153_13,0.0000).
atom_symbol(atom_153_13,c).
mass_difference(atom_153_13,0).
charge(atom_153_13,0).
atom_atom_mapping_number(atom_153_13,0).
is_atom(atom_153_14).
atom_number(molecule153,atom_153_14,14).
atom_coordinate_x(atom_153_14,1.9952).
atom_coordinate_y(atom_153_14,0.0000).
atom_coordinate_z(atom_153_14,0.0000).
atom_symbol(atom_153_14,c).
mass_difference(atom_153_14,0).
charge(atom_153_14,0).
atom_atom_mapping_number(atom_153_14,0).
is_atom(atom_153_15).
atom_number(molecule153,atom_153_15,15).
atom_coordinate_x(atom_153_15,9.9758).
atom_coordinate_y(atom_153_15,-2.3044).
atom_coordinate_z(atom_153_15,0.0000).
atom_symbol(atom_153_15,o).
mass_difference(atom_153_15,0).
charge(atom_153_15,0).
atom_atom_mapping_number(atom_153_15,0).
dsstox_rid(molecule153,22460).
dsstox_cid(molecule153,2460).
dsstox_generic_sid(molecule153,22460).
% conste69e0f486c03f306e54626254afb70233b5c6893e79ee3c265353524 --> 153_NCTRER_v4b
dsstox_fileid(molecule153,conste69e0f486c03f306e54626254afb70233b5c6893e79ee3c265353524).
structure_formula(molecule153,c14h14o).
structure_molecularweight(molecule153,198.264).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule153,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule153,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule153,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constc5c30b6079756007fbe9ef6a3019208aa7efb922031296f21af63a1f --> 4-phenethylphenol
testsubstance_chemicalname(molecule153,constc5c30b6079756007fbe9ef6a3019208aa7efb922031296f21af63a1f).
% const042ff28950ee69fd4d542b2e1c455bcefdefa673d63e220a1da8fd22 --> 6335-83-7
testsubstance_casrn(molecule153,const042ff28950ee69fd4d542b2e1c455bcefdefa673d63e220a1da8fd22).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule153,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const40f1a52765cf59cd98ee34d5ee6654be54f9c4e4dbac71aa228a9a6b --> 4-(2-phenylethyl)phenol
structure_chemicalname_iupac(molecule153,const40f1a52765cf59cd98ee34d5ee6654be54f9c4e4dbac71aa228a9a6b).
% const606b02e383d1e7f823b1780741b62d1d6d8de68348d048bbaab3b271 --> C1(=CC=C(C=C1)CCC2C=CC=CC=2)O
structure_smiles(molecule153,const606b02e383d1e7f823b1780741b62d1d6d8de68348d048bbaab3b271).
% const606b02e383d1e7f823b1780741b62d1d6d8de68348d048bbaab3b271 --> C1(=CC=C(C=C1)CCC2C=CC=CC=2)O
structure_parent_smiles(molecule153,const606b02e383d1e7f823b1780741b62d1d6d8de68348d048bbaab3b271).
% const306e08b6199e1017667de513ae5dda2e984e84f151dc407a7952359d --> InChI=1/C14H14O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,15H,6-7H2
structure_inchi(molecule153,const306e08b6199e1017667de513ae5dda2e984e84f151dc407a7952359d).
% const4fb4c225048b15c8815245408a8b992ced0d571faf8f309cd99ba475 --> YTLSTADDHMJUMW-UHFFFAOYAY
structure_inchikey(molecule153,const4fb4c225048b15c8815245408a8b992ced0d571faf8f309cd99ba475).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule153,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule153,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule153,rat).
% const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740 --> DES Hexestrol derivatives
chemclass_erb(molecule153,const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740).
er_rba(molecule153,0.00204).
log_er_rba(molecule153,-2.69).
mean_er_rba_chemclass(molecule153,2.14).
f1_ring(molecule153,1).
f2_aromaticring(molecule153,1).
f3_phenolicring(molecule153,1).
f4_heteroatom(molecule153,0).
f5_phenol3nphenyl(molecule153,1).
f6_otherkeyfeatures(molecule153,0).
logp(molecule153,4.26).
number_of_atoms(molecule154,16).
number_of_bonds(molecule154,17).
number_of_atom_lists(molecule154,0).
has_binding_with(atom_154_1,atom_154_2).
first_bound_atom(bond3247,atom_154_1).
second_bound_atom(bond3247,atom_154_2).
double_bond(bond3247).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3247).
either_ring_or_chain_topology(bond3247).
unmarked(bond3247).
has_binding_with(atom_154_1,atom_154_6).
first_bound_atom(bond3248,atom_154_1).
second_bound_atom(bond3248,atom_154_6).
single_bond(bond3248).
non_stereo_bond(bond3248).
either_ring_or_chain_topology(bond3248).
unmarked(bond3248).
has_binding_with(atom_154_1,atom_154_16).
first_bound_atom(bond3249,atom_154_1).
second_bound_atom(bond3249,atom_154_16).
single_bond(bond3249).
non_stereo_bond(bond3249).
either_ring_or_chain_topology(bond3249).
unmarked(bond3249).
has_binding_with(atom_154_2,atom_154_3).
first_bound_atom(bond3250,atom_154_2).
second_bound_atom(bond3250,atom_154_3).
single_bond(bond3250).
non_stereo_bond(bond3250).
either_ring_or_chain_topology(bond3250).
unmarked(bond3250).
has_binding_with(atom_154_3,atom_154_4).
first_bound_atom(bond3251,atom_154_3).
second_bound_atom(bond3251,atom_154_4).
double_bond(bond3251).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3251).
either_ring_or_chain_topology(bond3251).
unmarked(bond3251).
has_binding_with(atom_154_4,atom_154_5).
first_bound_atom(bond3252,atom_154_4).
second_bound_atom(bond3252,atom_154_5).
single_bond(bond3252).
non_stereo_bond(bond3252).
either_ring_or_chain_topology(bond3252).
unmarked(bond3252).
has_binding_with(atom_154_4,atom_154_7).
first_bound_atom(bond3253,atom_154_4).
second_bound_atom(bond3253,atom_154_7).
single_bond(bond3253).
non_stereo_bond(bond3253).
either_ring_or_chain_topology(bond3253).
unmarked(bond3253).
has_binding_with(atom_154_5,atom_154_6).
first_bound_atom(bond3254,atom_154_5).
second_bound_atom(bond3254,atom_154_6).
double_bond(bond3254).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3254).
either_ring_or_chain_topology(bond3254).
unmarked(bond3254).
has_binding_with(atom_154_7,atom_154_8).
first_bound_atom(bond3255,atom_154_7).
second_bound_atom(bond3255,atom_154_8).
single_bond(bond3255).
non_stereo_bond(bond3255).
either_ring_or_chain_topology(bond3255).
unmarked(bond3255).
has_binding_with(atom_154_8,atom_154_9).
first_bound_atom(bond3256,atom_154_8).
second_bound_atom(bond3256,atom_154_9).
single_bond(bond3256).
non_stereo_bond(bond3256).
either_ring_or_chain_topology(bond3256).
unmarked(bond3256).
has_binding_with(atom_154_9,atom_154_10).
first_bound_atom(bond3257,atom_154_9).
second_bound_atom(bond3257,atom_154_10).
double_bond(bond3257).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3257).
either_ring_or_chain_topology(bond3257).
unmarked(bond3257).
has_binding_with(atom_154_9,atom_154_14).
first_bound_atom(bond3258,atom_154_9).
second_bound_atom(bond3258,atom_154_14).
single_bond(bond3258).
non_stereo_bond(bond3258).
either_ring_or_chain_topology(bond3258).
unmarked(bond3258).
has_binding_with(atom_154_10,atom_154_11).
first_bound_atom(bond3259,atom_154_10).
second_bound_atom(bond3259,atom_154_11).
single_bond(bond3259).
non_stereo_bond(bond3259).
either_ring_or_chain_topology(bond3259).
unmarked(bond3259).
has_binding_with(atom_154_11,atom_154_12).
first_bound_atom(bond3260,atom_154_11).
second_bound_atom(bond3260,atom_154_12).
double_bond(bond3260).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3260).
either_ring_or_chain_topology(bond3260).
unmarked(bond3260).
has_binding_with(atom_154_12,atom_154_13).
first_bound_atom(bond3261,atom_154_12).
second_bound_atom(bond3261,atom_154_13).
single_bond(bond3261).
non_stereo_bond(bond3261).
either_ring_or_chain_topology(bond3261).
unmarked(bond3261).
has_binding_with(atom_154_12,atom_154_15).
first_bound_atom(bond3262,atom_154_12).
second_bound_atom(bond3262,atom_154_15).
single_bond(bond3262).
non_stereo_bond(bond3262).
either_ring_or_chain_topology(bond3262).
unmarked(bond3262).
has_binding_with(atom_154_13,atom_154_14).
first_bound_atom(bond3263,atom_154_13).
second_bound_atom(bond3263,atom_154_14).
double_bond(bond3263).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3263).
either_ring_or_chain_topology(bond3263).
unmarked(bond3263).
is_atom(atom_154_1).
atom_number(molecule154,atom_154_1,1).
atom_coordinate_x(atom_154_1,1.3326).
atom_coordinate_y(atom_154_1,-1.1519).
atom_coordinate_z(atom_154_1,0.0000).
atom_symbol(atom_154_1,c).
mass_difference(atom_154_1,0).
charge(atom_154_1,0).
atom_atom_mapping_number(atom_154_1,0).
is_atom(atom_154_2).
atom_number(molecule154,atom_154_2,2).
atom_coordinate_x(atom_154_2,1.9877).
atom_coordinate_y(atom_154_2,0.0000).
atom_coordinate_z(atom_154_2,0.0000).
atom_symbol(atom_154_2,c).
mass_difference(atom_154_2,0).
charge(atom_154_2,0).
atom_atom_mapping_number(atom_154_2,0).
is_atom(atom_154_3).
atom_number(molecule154,atom_154_3,3).
atom_coordinate_x(atom_154_3,3.3203).
atom_coordinate_y(atom_154_3,0.0000).
atom_coordinate_z(atom_154_3,0.0000).
atom_symbol(atom_154_3,c).
mass_difference(atom_154_3,0).
charge(atom_154_3,0).
atom_atom_mapping_number(atom_154_3,0).
is_atom(atom_154_4).
atom_number(molecule154,atom_154_4,4).
atom_coordinate_x(atom_154_4,3.9866).
atom_coordinate_y(atom_154_4,-1.1519).
atom_coordinate_z(atom_154_4,0.0000).
atom_symbol(atom_154_4,c).
mass_difference(atom_154_4,0).
charge(atom_154_4,0).
atom_atom_mapping_number(atom_154_4,0).
is_atom(atom_154_5).
atom_number(molecule154,atom_154_5,5).
atom_coordinate_x(atom_154_5,3.3203).
atom_coordinate_y(atom_154_5,-2.3039).
atom_coordinate_z(atom_154_5,0.0000).
atom_symbol(atom_154_5,c).
mass_difference(atom_154_5,0).
charge(atom_154_5,0).
atom_atom_mapping_number(atom_154_5,0).
is_atom(atom_154_6).
atom_number(molecule154,atom_154_6,6).
atom_coordinate_x(atom_154_6,1.9877).
atom_coordinate_y(atom_154_6,-2.3039).
atom_coordinate_z(atom_154_6,0.0000).
atom_symbol(atom_154_6,c).
mass_difference(atom_154_6,0).
charge(atom_154_6,0).
atom_atom_mapping_number(atom_154_6,0).
is_atom(atom_154_7).
atom_number(molecule154,atom_154_7,7).
atom_coordinate_x(atom_154_7,5.3193).
atom_coordinate_y(atom_154_7,-1.1519).
atom_coordinate_z(atom_154_7,0.0000).
atom_symbol(atom_154_7,c).
mass_difference(atom_154_7,0).
charge(atom_154_7,0).
atom_atom_mapping_number(atom_154_7,0).
is_atom(atom_154_8).
atom_number(molecule154,atom_154_8,8).
atom_coordinate_x(atom_154_8,5.9743).
atom_coordinate_y(atom_154_8,-2.3039).
atom_coordinate_z(atom_154_8,0.0000).
atom_symbol(atom_154_8,c).
mass_difference(atom_154_8,0).
charge(atom_154_8,0).
atom_atom_mapping_number(atom_154_8,0).
is_atom(atom_154_9).
atom_number(molecule154,atom_154_9,9).
atom_coordinate_x(atom_154_9,7.3069).
atom_coordinate_y(atom_154_9,-2.3039).
atom_coordinate_z(atom_154_9,0.0000).
atom_symbol(atom_154_9,c).
mass_difference(atom_154_9,0).
charge(atom_154_9,0).
atom_atom_mapping_number(atom_154_9,0).
is_atom(atom_154_10).
atom_number(molecule154,atom_154_10,10).
atom_coordinate_x(atom_154_10,7.9733).
atom_coordinate_y(atom_154_10,-1.1519).
atom_coordinate_z(atom_154_10,0.0000).
atom_symbol(atom_154_10,c).
mass_difference(atom_154_10,0).
charge(atom_154_10,0).
atom_atom_mapping_number(atom_154_10,0).
is_atom(atom_154_11).
atom_number(molecule154,atom_154_11,11).
atom_coordinate_x(atom_154_11,9.3059).
atom_coordinate_y(atom_154_11,-1.1519).
atom_coordinate_z(atom_154_11,0.0000).
atom_symbol(atom_154_11,c).
mass_difference(atom_154_11,0).
charge(atom_154_11,0).
atom_atom_mapping_number(atom_154_11,0).
is_atom(atom_154_12).
atom_number(molecule154,atom_154_12,12).
atom_coordinate_x(atom_154_12,9.9609).
atom_coordinate_y(atom_154_12,-2.3039).
atom_coordinate_z(atom_154_12,0.0000).
atom_symbol(atom_154_12,c).
mass_difference(atom_154_12,0).
charge(atom_154_12,0).
atom_atom_mapping_number(atom_154_12,0).
is_atom(atom_154_13).
atom_number(molecule154,atom_154_13,13).
atom_coordinate_x(atom_154_13,9.3059).
atom_coordinate_y(atom_154_13,-3.4558).
atom_coordinate_z(atom_154_13,0.0000).
atom_symbol(atom_154_13,c).
mass_difference(atom_154_13,0).
charge(atom_154_13,0).
atom_atom_mapping_number(atom_154_13,0).
is_atom(atom_154_14).
atom_number(molecule154,atom_154_14,14).
atom_coordinate_x(atom_154_14,7.9733).
atom_coordinate_y(atom_154_14,-3.4558).
atom_coordinate_z(atom_154_14,0.0000).
atom_symbol(atom_154_14,c).
mass_difference(atom_154_14,0).
charge(atom_154_14,0).
atom_atom_mapping_number(atom_154_14,0).
is_atom(atom_154_15).
atom_number(molecule154,atom_154_15,15).
atom_coordinate_x(atom_154_15,11.2936).
atom_coordinate_y(atom_154_15,-2.3039).
atom_coordinate_z(atom_154_15,0.0000).
atom_symbol(atom_154_15,o).
mass_difference(atom_154_15,0).
charge(atom_154_15,0).
atom_atom_mapping_number(atom_154_15,0).
is_atom(atom_154_16).
atom_number(molecule154,atom_154_16,16).
atom_coordinate_x(atom_154_16,0.0000).
atom_coordinate_y(atom_154_16,-1.1519).
atom_coordinate_z(atom_154_16,0.0000).
atom_symbol(atom_154_16,o).
mass_difference(atom_154_16,0).
charge(atom_154_16,0).
atom_atom_mapping_number(atom_154_16,0).
dsstox_rid(molecule154,22461).
dsstox_cid(molecule154,2461).
dsstox_generic_sid(molecule154,22461).
% conste8ffae96a893ec04f7c068a640da19168b936ca52c0b235a732acaee --> 154_NCTRER_v4b
dsstox_fileid(molecule154,conste8ffae96a893ec04f7c068a640da19168b936ca52c0b235a732acaee).
structure_formula(molecule154,c14h14o2).
structure_molecularweight(molecule154,214.2634).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule154,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule154,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule154,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const3f7776606871c02c959407fcd5f6d72e94ef662d434640eb270ed375 --> 4,4'-(1,2-ethanediyl)bisphenol
testsubstance_chemicalname(molecule154,const3f7776606871c02c959407fcd5f6d72e94ef662d434640eb270ed375).
% consta8d5de06115151e8f1e9996c908f6fa8daf168eb866be9be01fa22f3 --> 6052-84-2
testsubstance_casrn(molecule154,consta8d5de06115151e8f1e9996c908f6fa8daf168eb866be9be01fa22f3).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule154,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const56bc0d15b1af95f76d66b3645d437bbb05b148fa28b265e5b80fec3e --> 4,4'-ethane-1,2-diyldiphenol
structure_chemicalname_iupac(molecule154,const56bc0d15b1af95f76d66b3645d437bbb05b148fa28b265e5b80fec3e).
% consta0b805d7dbae2561afb3deeee5f9fec133d77d8afdb971c00064aa33 --> C1(=CC=C(C=C1)CCC2=CC=C(C=C2)O)O
structure_smiles(molecule154,consta0b805d7dbae2561afb3deeee5f9fec133d77d8afdb971c00064aa33).
% consta0b805d7dbae2561afb3deeee5f9fec133d77d8afdb971c00064aa33 --> C1(=CC=C(C=C1)CCC2=CC=C(C=C2)O)O
structure_parent_smiles(molecule154,consta0b805d7dbae2561afb3deeee5f9fec133d77d8afdb971c00064aa33).
% const4c80ff08e9a4d843ee2dd4811f536350c0582f06bc7652ced24463be --> InChI=1/C14H14O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,15-16H,1-2H2
structure_inchi(molecule154,const4c80ff08e9a4d843ee2dd4811f536350c0582f06bc7652ced24463be).
% constdb09d97cfa7bae082c0561cc495c9c65610a1bce40f13a3c40153f0a --> URFNSYWAGGETFK-UHFFFAOYAG
structure_inchikey(molecule154,constdb09d97cfa7bae082c0561cc495c9c65610a1bce40f13a3c40153f0a).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule154,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule154,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule154,rat).
% const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740 --> DES Hexestrol derivatives
chemclass_erb(molecule154,const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740).
er_rba(molecule154,0.0363).
log_er_rba(molecule154,-1.44).
mean_er_rba_chemclass(molecule154,2.14).
f1_ring(molecule154,1).
f2_aromaticring(molecule154,1).
f3_phenolicring(molecule154,1).
f4_heteroatom(molecule154,0).
f5_phenol3nphenyl(molecule154,1).
f6_otherkeyfeatures(molecule154,0).
logp(molecule154,3.78).
number_of_atoms(molecule155,13).
number_of_bonds(molecule155,14).
number_of_atom_lists(molecule155,0).
has_binding_with(atom_155_1,atom_155_2).
first_bound_atom(bond3264,atom_155_1).
second_bound_atom(bond3264,atom_155_2).
double_bond(bond3264).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3264).
either_ring_or_chain_topology(bond3264).
unmarked(bond3264).
has_binding_with(atom_155_1,atom_155_7).
first_bound_atom(bond3265,atom_155_1).
second_bound_atom(bond3265,atom_155_7).
single_bond(bond3265).
non_stereo_bond(bond3265).
either_ring_or_chain_topology(bond3265).
unmarked(bond3265).
has_binding_with(atom_155_1,atom_155_8).
first_bound_atom(bond3266,atom_155_1).
second_bound_atom(bond3266,atom_155_8).
single_bond(bond3266).
non_stereo_bond(bond3266).
either_ring_or_chain_topology(bond3266).
unmarked(bond3266).
has_binding_with(atom_155_2,atom_155_3).
first_bound_atom(bond3267,atom_155_2).
second_bound_atom(bond3267,atom_155_3).
single_bond(bond3267).
non_stereo_bond(bond3267).
either_ring_or_chain_topology(bond3267).
unmarked(bond3267).
has_binding_with(atom_155_3,atom_155_4).
first_bound_atom(bond3268,atom_155_3).
second_bound_atom(bond3268,atom_155_4).
single_bond(bond3268).
non_stereo_bond(bond3268).
either_ring_or_chain_topology(bond3268).
unmarked(bond3268).
has_binding_with(atom_155_3,atom_155_5).
first_bound_atom(bond3269,atom_155_3).
second_bound_atom(bond3269,atom_155_5).
double_bond(bond3269).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3269).
either_ring_or_chain_topology(bond3269).
unmarked(bond3269).
has_binding_with(atom_155_5,atom_155_6).
first_bound_atom(bond3270,atom_155_5).
second_bound_atom(bond3270,atom_155_6).
single_bond(bond3270).
non_stereo_bond(bond3270).
either_ring_or_chain_topology(bond3270).
unmarked(bond3270).
has_binding_with(atom_155_6,atom_155_7).
first_bound_atom(bond3271,atom_155_6).
second_bound_atom(bond3271,atom_155_7).
double_bond(bond3271).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3271).
either_ring_or_chain_topology(bond3271).
unmarked(bond3271).
has_binding_with(atom_155_8,atom_155_9).
first_bound_atom(bond3272,atom_155_8).
second_bound_atom(bond3272,atom_155_9).
double_bond(bond3272).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3272).
either_ring_or_chain_topology(bond3272).
unmarked(bond3272).
has_binding_with(atom_155_8,atom_155_13).
first_bound_atom(bond3273,atom_155_8).
second_bound_atom(bond3273,atom_155_13).
single_bond(bond3273).
non_stereo_bond(bond3273).
either_ring_or_chain_topology(bond3273).
unmarked(bond3273).
has_binding_with(atom_155_9,atom_155_10).
first_bound_atom(bond3274,atom_155_9).
second_bound_atom(bond3274,atom_155_10).
single_bond(bond3274).
non_stereo_bond(bond3274).
either_ring_or_chain_topology(bond3274).
unmarked(bond3274).
has_binding_with(atom_155_10,atom_155_11).
first_bound_atom(bond3275,atom_155_10).
second_bound_atom(bond3275,atom_155_11).
double_bond(bond3275).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3275).
either_ring_or_chain_topology(bond3275).
unmarked(bond3275).
has_binding_with(atom_155_11,atom_155_12).
first_bound_atom(bond3276,atom_155_11).
second_bound_atom(bond3276,atom_155_12).
single_bond(bond3276).
non_stereo_bond(bond3276).
either_ring_or_chain_topology(bond3276).
unmarked(bond3276).
has_binding_with(atom_155_12,atom_155_13).
first_bound_atom(bond3277,atom_155_12).
second_bound_atom(bond3277,atom_155_13).
double_bond(bond3277).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3277).
either_ring_or_chain_topology(bond3277).
unmarked(bond3277).
is_atom(atom_155_1).
atom_number(molecule155,atom_155_1,1).
atom_coordinate_x(atom_155_1,3.9910).
atom_coordinate_y(atom_155_1,-2.3082).
atom_coordinate_z(atom_155_1,0.0000).
atom_symbol(atom_155_1,c).
mass_difference(atom_155_1,0).
charge(atom_155_1,0).
atom_atom_mapping_number(atom_155_1,0).
is_atom(atom_155_2).
atom_number(molecule155,atom_155_2,2).
atom_coordinate_x(atom_155_2,4.6562).
atom_coordinate_y(atom_155_2,-1.1574).
atom_coordinate_z(atom_155_2,0.0000).
atom_symbol(atom_155_2,c).
mass_difference(atom_155_2,0).
charge(atom_155_2,0).
atom_atom_mapping_number(atom_155_2,0).
is_atom(atom_155_3).
atom_number(molecule155,atom_155_3,3).
atom_coordinate_x(atom_155_3,5.9866).
atom_coordinate_y(atom_155_3,-1.1574).
atom_coordinate_z(atom_155_3,0.0000).
atom_symbol(atom_155_3,c).
mass_difference(atom_155_3,0).
charge(atom_155_3,0).
atom_atom_mapping_number(atom_155_3,0).
is_atom(atom_155_4).
atom_number(molecule155,atom_155_4,4).
atom_coordinate_x(atom_155_4,6.6517).
atom_coordinate_y(atom_155_4,0.0000).
atom_coordinate_z(atom_155_4,0.0000).
atom_symbol(atom_155_4,o).
mass_difference(atom_155_4,0).
charge(atom_155_4,0).
atom_atom_mapping_number(atom_155_4,0).
is_atom(atom_155_5).
atom_number(molecule155,atom_155_5,5).
atom_coordinate_x(atom_155_5,6.6517).
atom_coordinate_y(atom_155_5,-2.3082).
atom_coordinate_z(atom_155_5,0.0000).
atom_symbol(atom_155_5,c).
mass_difference(atom_155_5,0).
charge(atom_155_5,0).
atom_atom_mapping_number(atom_155_5,0).
is_atom(atom_155_6).
atom_number(molecule155,atom_155_6,6).
atom_coordinate_x(atom_155_6,5.9866).
atom_coordinate_y(atom_155_6,-3.4589).
atom_coordinate_z(atom_155_6,0.0000).
atom_symbol(atom_155_6,c).
mass_difference(atom_155_6,0).
charge(atom_155_6,0).
atom_atom_mapping_number(atom_155_6,0).
is_atom(atom_155_7).
atom_number(molecule155,atom_155_7,7).
atom_coordinate_x(atom_155_7,4.6562).
atom_coordinate_y(atom_155_7,-3.4589).
atom_coordinate_z(atom_155_7,0.0000).
atom_symbol(atom_155_7,c).
mass_difference(atom_155_7,0).
charge(atom_155_7,0).
atom_atom_mapping_number(atom_155_7,0).
is_atom(atom_155_8).
atom_number(molecule155,atom_155_8,8).
atom_coordinate_x(atom_155_8,2.6607).
atom_coordinate_y(atom_155_8,-2.3082).
atom_coordinate_z(atom_155_8,0.0000).
atom_symbol(atom_155_8,c).
mass_difference(atom_155_8,0).
charge(atom_155_8,0).
atom_atom_mapping_number(atom_155_8,0).
is_atom(atom_155_9).
atom_number(molecule155,atom_155_9,9).
atom_coordinate_x(atom_155_9,1.9955).
atom_coordinate_y(atom_155_9,-3.4589).
atom_coordinate_z(atom_155_9,0.0000).
atom_symbol(atom_155_9,c).
mass_difference(atom_155_9,0).
charge(atom_155_9,0).
atom_atom_mapping_number(atom_155_9,0).
is_atom(atom_155_10).
atom_number(molecule155,atom_155_10,10).
atom_coordinate_x(atom_155_10,0.6652).
atom_coordinate_y(atom_155_10,-3.4589).
atom_coordinate_z(atom_155_10,0.0000).
atom_symbol(atom_155_10,c).
mass_difference(atom_155_10,0).
charge(atom_155_10,0).
atom_atom_mapping_number(atom_155_10,0).
is_atom(atom_155_11).
atom_number(molecule155,atom_155_11,11).
atom_coordinate_x(atom_155_11,0.0000).
atom_coordinate_y(atom_155_11,-2.3082).
atom_coordinate_z(atom_155_11,0.0000).
atom_symbol(atom_155_11,c).
mass_difference(atom_155_11,0).
charge(atom_155_11,0).
atom_atom_mapping_number(atom_155_11,0).
is_atom(atom_155_12).
atom_number(molecule155,atom_155_12,12).
atom_coordinate_x(atom_155_12,0.6652).
atom_coordinate_y(atom_155_12,-1.1574).
atom_coordinate_z(atom_155_12,0.0000).
atom_symbol(atom_155_12,c).
mass_difference(atom_155_12,0).
charge(atom_155_12,0).
atom_atom_mapping_number(atom_155_12,0).
is_atom(atom_155_13).
atom_number(molecule155,atom_155_13,13).
atom_coordinate_x(atom_155_13,1.9955).
atom_coordinate_y(atom_155_13,-1.1574).
atom_coordinate_z(atom_155_13,0.0000).
atom_symbol(atom_155_13,c).
mass_difference(atom_155_13,0).
charge(atom_155_13,0).
atom_atom_mapping_number(atom_155_13,0).
dsstox_rid(molecule155,22462).
dsstox_cid(molecule155,2462).
dsstox_generic_sid(molecule155,22462).
% const32262f68c29a1e99632b12f570002cc696c1d7ac91fa2d63d2538032 --> 155_NCTRER_v4b
dsstox_fileid(molecule155,const32262f68c29a1e99632b12f570002cc696c1d7ac91fa2d63d2538032).
structure_formula(molecule155,c12h10o).
structure_molecularweight(molecule155,170.2104).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule155,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule155,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule155,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constd401dd9d9ff1ce338f52bd58b6d4b6c246fb31b272119c7bfb5a6926 --> 3-phenylphenol
testsubstance_chemicalname(molecule155,constd401dd9d9ff1ce338f52bd58b6d4b6c246fb31b272119c7bfb5a6926).
% conste5dc6daf636f8d177da7bfacbb8be8bcb389f7159e1b36fc5fa6a12c --> 580-51-8
testsubstance_casrn(molecule155,conste5dc6daf636f8d177da7bfacbb8be8bcb389f7159e1b36fc5fa6a12c).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule155,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const6598870e018ff89f8c67a69b81d9a01d300c5b466fce74b044e0c53c --> biphenyl-3-ol
structure_chemicalname_iupac(molecule155,const6598870e018ff89f8c67a69b81d9a01d300c5b466fce74b044e0c53c).
% const03b9aa2e1d5655f7f5dbd7a4aa26eee1ad9a440532db59b0f932c757 --> C1(=CC(O)=CC=C1)C2=CC=CC=C2
structure_smiles(molecule155,const03b9aa2e1d5655f7f5dbd7a4aa26eee1ad9a440532db59b0f932c757).
% const03b9aa2e1d5655f7f5dbd7a4aa26eee1ad9a440532db59b0f932c757 --> C1(=CC(O)=CC=C1)C2=CC=CC=C2
structure_parent_smiles(molecule155,const03b9aa2e1d5655f7f5dbd7a4aa26eee1ad9a440532db59b0f932c757).
% const5309ed795ea0e046140c4e6b165a6999ab74e6889e3851073e285b01 --> InChI=1/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H
structure_inchi(molecule155,const5309ed795ea0e046140c4e6b165a6999ab74e6889e3851073e285b01).
% const4ac1bac950b02249cecce093608dbc871b795cc1bc9164f1f5cdbe37 --> UBXYXCRCOKCZIT-UHFFFAOYAX
structure_inchikey(molecule155,const4ac1bac950b02249cecce093608dbc871b795cc1bc9164f1f5cdbe37).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule155,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule155,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule155,rat).
% constb4ef2395fca9a5d95bca3066bffe488b6f51a0114514a22ad723b1a8 --> Biphenyls nonchlorinated
chemclass_erb(molecule155,constb4ef2395fca9a5d95bca3066bffe488b6f51a0114514a22ad723b1a8).
er_rba(molecule155,0.00036).
log_er_rba(molecule155,-3.44).
mean_er_rba_chemclass(molecule155,0.0028).
f1_ring(molecule155,1).
f2_aromaticring(molecule155,1).
f3_phenolicring(molecule155,1).
f4_heteroatom(molecule155,0).
f5_phenol3nphenyl(molecule155,0).
f6_otherkeyfeatures(molecule155,0).
logp(molecule155,3.28).
number_of_atoms(molecule156,12).
number_of_bonds(molecule156,12).
number_of_atom_lists(molecule156,0).
has_binding_with(atom_156_1,atom_156_2).
first_bound_atom(bond3278,atom_156_1).
second_bound_atom(bond3278,atom_156_2).
single_bond(bond3278).
non_stereo_bond(bond3278).
either_ring_or_chain_topology(bond3278).
unmarked(bond3278).
has_binding_with(atom_156_2,atom_156_3).
first_bound_atom(bond3279,atom_156_2).
second_bound_atom(bond3279,atom_156_3).
double_bond(bond3279).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3279).
either_ring_or_chain_topology(bond3279).
unmarked(bond3279).
has_binding_with(atom_156_2,atom_156_7).
first_bound_atom(bond3280,atom_156_2).
second_bound_atom(bond3280,atom_156_7).
single_bond(bond3280).
non_stereo_bond(bond3280).
either_ring_or_chain_topology(bond3280).
unmarked(bond3280).
has_binding_with(atom_156_3,atom_156_4).
first_bound_atom(bond3281,atom_156_3).
second_bound_atom(bond3281,atom_156_4).
single_bond(bond3281).
non_stereo_bond(bond3281).
either_ring_or_chain_topology(bond3281).
unmarked(bond3281).
has_binding_with(atom_156_3,atom_156_11).
first_bound_atom(bond3282,atom_156_3).
second_bound_atom(bond3282,atom_156_11).
single_bond(bond3282).
non_stereo_bond(bond3282).
either_ring_or_chain_topology(bond3282).
unmarked(bond3282).
has_binding_with(atom_156_4,atom_156_5).
first_bound_atom(bond3283,atom_156_4).
second_bound_atom(bond3283,atom_156_5).
double_bond(bond3283).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3283).
either_ring_or_chain_topology(bond3283).
unmarked(bond3283).
has_binding_with(atom_156_5,atom_156_6).
first_bound_atom(bond3284,atom_156_5).
second_bound_atom(bond3284,atom_156_6).
single_bond(bond3284).
non_stereo_bond(bond3284).
either_ring_or_chain_topology(bond3284).
unmarked(bond3284).
has_binding_with(atom_156_5,atom_156_8).
first_bound_atom(bond3285,atom_156_5).
second_bound_atom(bond3285,atom_156_8).
single_bond(bond3285).
non_stereo_bond(bond3285).
either_ring_or_chain_topology(bond3285).
unmarked(bond3285).
has_binding_with(atom_156_6,atom_156_7).
first_bound_atom(bond3286,atom_156_6).
second_bound_atom(bond3286,atom_156_7).
double_bond(bond3286).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3286).
either_ring_or_chain_topology(bond3286).
unmarked(bond3286).
has_binding_with(atom_156_8,atom_156_9).
first_bound_atom(bond3287,atom_156_8).
second_bound_atom(bond3287,atom_156_9).
single_bond(bond3287).
non_stereo_bond(bond3287).
either_ring_or_chain_topology(bond3287).
unmarked(bond3287).
has_binding_with(atom_156_9,atom_156_10).
first_bound_atom(bond3288,atom_156_9).
second_bound_atom(bond3288,atom_156_10).
double_bond(bond3288).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3288).
either_ring_or_chain_topology(bond3288).
unmarked(bond3288).
has_binding_with(atom_156_11,atom_156_12).
first_bound_atom(bond3289,atom_156_11).
second_bound_atom(bond3289,atom_156_12).
single_bond(bond3289).
non_stereo_bond(bond3289).
either_ring_or_chain_topology(bond3289).
unmarked(bond3289).
is_atom(atom_156_1).
atom_number(molecule156,atom_156_1,1).
atom_coordinate_x(atom_156_1,6.9143).
atom_coordinate_y(atom_156_1,0.0000).
atom_coordinate_z(atom_156_1,0.0000).
atom_symbol(atom_156_1,o).
mass_difference(atom_156_1,0).
charge(atom_156_1,0).
atom_atom_mapping_number(atom_156_1,0).
is_atom(atom_156_2).
atom_number(molecule156,atom_156_2,2).
atom_coordinate_x(atom_156_2,5.7605).
atom_coordinate_y(atom_156_2,-0.6696).
atom_coordinate_z(atom_156_2,0.0000).
atom_symbol(atom_156_2,c).
mass_difference(atom_156_2,0).
charge(atom_156_2,0).
atom_atom_mapping_number(atom_156_2,0).
is_atom(atom_156_3).
atom_number(molecule156,atom_156_3,3).
atom_coordinate_x(atom_156_3,5.7605).
atom_coordinate_y(atom_156_3,-2.0009).
atom_coordinate_z(atom_156_3,0.0000).
atom_symbol(atom_156_3,c).
mass_difference(atom_156_3,0).
charge(atom_156_3,0).
atom_atom_mapping_number(atom_156_3,0).
is_atom(atom_156_4).
atom_number(molecule156,atom_156_4,4).
atom_coordinate_x(atom_156_4,4.6068).
atom_coordinate_y(atom_156_4,-2.6624).
atom_coordinate_z(atom_156_4,0.0000).
atom_symbol(atom_156_4,c).
mass_difference(atom_156_4,0).
charge(atom_156_4,0).
atom_atom_mapping_number(atom_156_4,0).
is_atom(atom_156_5).
atom_number(molecule156,atom_156_5,5).
atom_coordinate_x(atom_156_5,3.4612).
atom_coordinate_y(atom_156_5,-2.0009).
atom_coordinate_z(atom_156_5,0.0000).
atom_symbol(atom_156_5,c).
mass_difference(atom_156_5,0).
charge(atom_156_5,0).
atom_atom_mapping_number(atom_156_5,0).
is_atom(atom_156_6).
atom_number(molecule156,atom_156_6,6).
atom_coordinate_x(atom_156_6,3.4612).
atom_coordinate_y(atom_156_6,-0.6696).
atom_coordinate_z(atom_156_6,0.0000).
atom_symbol(atom_156_6,c).
mass_difference(atom_156_6,0).
charge(atom_156_6,0).
atom_atom_mapping_number(atom_156_6,0).
is_atom(atom_156_7).
atom_number(molecule156,atom_156_7,7).
atom_coordinate_x(atom_156_7,4.6068).
atom_coordinate_y(atom_156_7,0.0000).
atom_coordinate_z(atom_156_7,0.0000).
atom_symbol(atom_156_7,c).
mass_difference(atom_156_7,0).
charge(atom_156_7,0).
atom_atom_mapping_number(atom_156_7,0).
is_atom(atom_156_8).
atom_number(molecule156,atom_156_8,8).
atom_coordinate_x(atom_156_8,2.3074).
atom_coordinate_y(atom_156_8,-2.6624).
atom_coordinate_z(atom_156_8,0.0000).
atom_symbol(atom_156_8,c).
mass_difference(atom_156_8,0).
charge(atom_156_8,0).
atom_atom_mapping_number(atom_156_8,0).
is_atom(atom_156_9).
atom_number(molecule156,atom_156_9,9).
atom_coordinate_x(atom_156_9,1.1537).
atom_coordinate_y(atom_156_9,-2.0009).
atom_coordinate_z(atom_156_9,0.0000).
atom_symbol(atom_156_9,c).
mass_difference(atom_156_9,0).
charge(atom_156_9,0).
atom_atom_mapping_number(atom_156_9,0).
is_atom(atom_156_10).
atom_number(molecule156,atom_156_10,10).
atom_coordinate_x(atom_156_10,0.0000).
atom_coordinate_y(atom_156_10,-2.6624).
atom_coordinate_z(atom_156_10,0.0000).
atom_symbol(atom_156_10,c).
mass_difference(atom_156_10,0).
charge(atom_156_10,0).
atom_atom_mapping_number(atom_156_10,0).
is_atom(atom_156_11).
atom_number(molecule156,atom_156_11,11).
atom_coordinate_x(atom_156_11,6.9143).
atom_coordinate_y(atom_156_11,-2.6624).
atom_coordinate_z(atom_156_11,0.0000).
atom_symbol(atom_156_11,o).
mass_difference(atom_156_11,0).
charge(atom_156_11,0).
atom_atom_mapping_number(atom_156_11,0).
is_atom(atom_156_12).
atom_number(molecule156,atom_156_12,12).
atom_coordinate_x(atom_156_12,8.0680).
atom_coordinate_y(atom_156_12,-2.0009).
atom_coordinate_z(atom_156_12,0.0000).
atom_symbol(atom_156_12,c).
mass_difference(atom_156_12,0).
charge(atom_156_12,0).
atom_atom_mapping_number(atom_156_12,0).
dsstox_rid(molecule156,22463).
dsstox_cid(molecule156,617).
dsstox_generic_sid(molecule156,20617).
% constd449c943c98cd39feda10298a83b889734a0439f156ac5b360e376d3 --> 156_NCTRER_v4b
dsstox_fileid(molecule156,constd449c943c98cd39feda10298a83b889734a0439f156ac5b360e376d3).
structure_formula(molecule156,c10h12o2).
structure_molecularweight(molecule156,164.2011).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule156,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule156,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule156,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule156,eugenol).
% const00fb394f08c517dab5f3b7cf2869a9260729ecc4cd12b58dabc2bc7f --> 97-53-0
testsubstance_casrn(molecule156,const00fb394f08c517dab5f3b7cf2869a9260729ecc4cd12b58dabc2bc7f).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule156,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constf67fd4593c1cedb5dfbc74117f0daaeafdca024d1ebb909a264d5f30 --> 4-allyl-2-methoxyphenol
structure_chemicalname_iupac(molecule156,constf67fd4593c1cedb5dfbc74117f0daaeafdca024d1ebb909a264d5f30).
% constd5aece6592d1947dbe5d383d463d8037fc099b1ca651ba332cb51b74 --> OC1=C(C=C(C=C1)CC=C)OC
structure_smiles(molecule156,constd5aece6592d1947dbe5d383d463d8037fc099b1ca651ba332cb51b74).
% constd5aece6592d1947dbe5d383d463d8037fc099b1ca651ba332cb51b74 --> OC1=C(C=C(C=C1)CC=C)OC
structure_parent_smiles(molecule156,constd5aece6592d1947dbe5d383d463d8037fc099b1ca651ba332cb51b74).
% conste36e69c38dd3b4c183fad4a8874ba485a738bb5d942ada78c21ca703 --> InChI=1/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
structure_inchi(molecule156,conste36e69c38dd3b4c183fad4a8874ba485a738bb5d942ada78c21ca703).
% const23087f0018fccf4d5e6b7f38c6f69e2f59ad021112de4f9d550c247c --> RRAFCDWBNXTKKO-UHFFFAOYAJ
structure_inchikey(molecule156,const23087f0018fccf4d5e6b7f38c6f69e2f59ad021112de4f9d550c247c).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule156,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule156,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule156,rat).
% constdb456a0932489d929b9db177eee6e341a1f10c67c3022c5e1d5d42ee --> Phenols Alkyloxy
chemclass_erb(molecule156,constdb456a0932489d929b9db177eee6e341a1f10c67c3022c5e1d5d42ee).
er_rba(molecule156,0).
log_er_rba(molecule156,-10000).
mean_er_rba_chemclass(molecule156,0.00088).
f1_ring(molecule156,1).
f2_aromaticring(molecule156,1).
f3_phenolicring(molecule156,1).
f4_heteroatom(molecule156,0).
f5_phenol3nphenyl(molecule156,0).
f6_otherkeyfeatures(molecule156,0).
logp(molecule156,2.73).
number_of_atoms(molecule157,15).
number_of_bonds(molecule157,16).
number_of_atom_lists(molecule157,0).
has_binding_with(atom_157_1,atom_157_2).
first_bound_atom(bond3290,atom_157_1).
second_bound_atom(bond3290,atom_157_2).
double_bond(bond3290).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3290).
either_ring_or_chain_topology(bond3290).
unmarked(bond3290).
has_binding_with(atom_157_1,atom_157_9).
first_bound_atom(bond3291,atom_157_1).
second_bound_atom(bond3291,atom_157_9).
single_bond(bond3291).
non_stereo_bond(bond3291).
either_ring_or_chain_topology(bond3291).
unmarked(bond3291).
has_binding_with(atom_157_2,atom_157_3).
first_bound_atom(bond3292,atom_157_2).
second_bound_atom(bond3292,atom_157_3).
single_bond(bond3292).
non_stereo_bond(bond3292).
either_ring_or_chain_topology(bond3292).
unmarked(bond3292).
has_binding_with(atom_157_3,atom_157_4).
first_bound_atom(bond3293,atom_157_3).
second_bound_atom(bond3293,atom_157_4).
double_bond(bond3293).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3293).
either_ring_or_chain_topology(bond3293).
unmarked(bond3293).
has_binding_with(atom_157_3,atom_157_8).
first_bound_atom(bond3294,atom_157_3).
second_bound_atom(bond3294,atom_157_8).
single_bond(bond3294).
non_stereo_bond(bond3294).
either_ring_or_chain_topology(bond3294).
unmarked(bond3294).
has_binding_with(atom_157_4,atom_157_5).
first_bound_atom(bond3295,atom_157_4).
second_bound_atom(bond3295,atom_157_5).
single_bond(bond3295).
non_stereo_bond(bond3295).
either_ring_or_chain_topology(bond3295).
unmarked(bond3295).
has_binding_with(atom_157_5,atom_157_6).
first_bound_atom(bond3296,atom_157_5).
second_bound_atom(bond3296,atom_157_6).
double_bond(bond3296).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3296).
either_ring_or_chain_topology(bond3296).
unmarked(bond3296).
has_binding_with(atom_157_6,atom_157_7).
first_bound_atom(bond3297,atom_157_6).
second_bound_atom(bond3297,atom_157_7).
single_bond(bond3297).
non_stereo_bond(bond3297).
either_ring_or_chain_topology(bond3297).
unmarked(bond3297).
has_binding_with(atom_157_7,atom_157_8).
first_bound_atom(bond3298,atom_157_7).
second_bound_atom(bond3298,atom_157_8).
double_bond(bond3298).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3298).
either_ring_or_chain_topology(bond3298).
unmarked(bond3298).
has_binding_with(atom_157_9,atom_157_10).
first_bound_atom(bond3299,atom_157_9).
second_bound_atom(bond3299,atom_157_10).
single_bond(bond3299).
non_stereo_bond(bond3299).
either_ring_or_chain_topology(bond3299).
unmarked(bond3299).
has_binding_with(atom_157_9,atom_157_14).
first_bound_atom(bond3300,atom_157_9).
second_bound_atom(bond3300,atom_157_14).
double_bond(bond3300).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3300).
either_ring_or_chain_topology(bond3300).
unmarked(bond3300).
has_binding_with(atom_157_10,atom_157_11).
first_bound_atom(bond3301,atom_157_10).
second_bound_atom(bond3301,atom_157_11).
double_bond(bond3301).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3301).
either_ring_or_chain_topology(bond3301).
unmarked(bond3301).
has_binding_with(atom_157_11,atom_157_12).
first_bound_atom(bond3302,atom_157_11).
second_bound_atom(bond3302,atom_157_12).
single_bond(bond3302).
non_stereo_bond(bond3302).
either_ring_or_chain_topology(bond3302).
unmarked(bond3302).
has_binding_with(atom_157_12,atom_157_13).
first_bound_atom(bond3303,atom_157_12).
second_bound_atom(bond3303,atom_157_13).
double_bond(bond3303).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3303).
either_ring_or_chain_topology(bond3303).
unmarked(bond3303).
has_binding_with(atom_157_12,atom_157_15).
first_bound_atom(bond3304,atom_157_12).
second_bound_atom(bond3304,atom_157_15).
single_bond(bond3304).
non_stereo_bond(bond3304).
either_ring_or_chain_topology(bond3304).
unmarked(bond3304).
has_binding_with(atom_157_13,atom_157_14).
first_bound_atom(bond3305,atom_157_13).
second_bound_atom(bond3305,atom_157_14).
single_bond(bond3305).
non_stereo_bond(bond3305).
either_ring_or_chain_topology(bond3305).
unmarked(bond3305).
is_atom(atom_157_1).
atom_number(molecule157,atom_157_1,1).
atom_coordinate_x(atom_157_1,4.6576).
atom_coordinate_y(atom_157_1,-2.3238).
atom_coordinate_z(atom_157_1,0.0000).
atom_symbol(atom_157_1,c).
mass_difference(atom_157_1,0).
charge(atom_157_1,0).
atom_atom_mapping_number(atom_157_1,0).
is_atom(atom_157_2).
atom_number(molecule157,atom_157_2,2).
atom_coordinate_x(atom_157_2,3.9893).
atom_coordinate_y(atom_157_2,-1.1669).
atom_coordinate_z(atom_157_2,0.0000).
atom_symbol(atom_157_2,c).
mass_difference(atom_157_2,0).
charge(atom_157_2,0).
atom_atom_mapping_number(atom_157_2,0).
is_atom(atom_157_3).
atom_number(molecule157,atom_157_3,3).
atom_coordinate_x(atom_157_3,2.6629).
atom_coordinate_y(atom_157_3,-1.1569).
atom_coordinate_z(atom_157_3,0.0000).
atom_symbol(atom_157_3,c).
mass_difference(atom_157_3,0).
charge(atom_157_3,0).
atom_atom_mapping_number(atom_157_3,0).
is_atom(atom_157_4).
atom_number(molecule157,atom_157_4,4).
atom_coordinate_x(atom_157_4,1.9847).
atom_coordinate_y(atom_157_4,-2.3138).
atom_coordinate_z(atom_157_4,0.0000).
atom_symbol(atom_157_4,c).
mass_difference(atom_157_4,0).
charge(atom_157_4,0).
atom_atom_mapping_number(atom_157_4,0).
is_atom(atom_157_5).
atom_number(molecule157,atom_157_5,5).
atom_coordinate_x(atom_157_5,0.6582).
atom_coordinate_y(atom_157_5,-2.3038).
atom_coordinate_z(atom_157_5,0.0000).
atom_symbol(atom_157_5,c).
mass_difference(atom_157_5,0).
charge(atom_157_5,0).
atom_atom_mapping_number(atom_157_5,0).
is_atom(atom_157_6).
atom_number(molecule157,atom_157_6,6).
atom_coordinate_x(atom_157_6,0.0000).
atom_coordinate_y(atom_157_6,-1.1469).
atom_coordinate_z(atom_157_6,0.0000).
atom_symbol(atom_157_6,c).
mass_difference(atom_157_6,0).
charge(atom_157_6,0).
atom_atom_mapping_number(atom_157_6,0).
is_atom(atom_157_7).
atom_number(molecule157,atom_157_7,7).
atom_coordinate_x(atom_157_7,0.6682).
atom_coordinate_y(atom_157_7,0.0000).
atom_coordinate_z(atom_157_7,0.0000).
atom_symbol(atom_157_7,c).
mass_difference(atom_157_7,0).
charge(atom_157_7,0).
atom_atom_mapping_number(atom_157_7,0).
is_atom(atom_157_8).
atom_number(molecule157,atom_157_8,8).
atom_coordinate_x(atom_157_8,2.0046).
atom_coordinate_y(atom_157_8,-0.0100).
atom_coordinate_z(atom_157_8,0.0000).
atom_symbol(atom_157_8,c).
mass_difference(atom_157_8,0).
charge(atom_157_8,0).
atom_atom_mapping_number(atom_157_8,0).
is_atom(atom_157_9).
atom_number(molecule157,atom_157_9,9).
atom_coordinate_x(atom_157_9,5.9840).
atom_coordinate_y(atom_157_9,-2.3238).
atom_coordinate_z(atom_157_9,0.0000).
atom_symbol(atom_157_9,c).
mass_difference(atom_157_9,0).
charge(atom_157_9,0).
atom_atom_mapping_number(atom_157_9,0).
is_atom(atom_157_10).
atom_number(molecule157,atom_157_10,10).
atom_coordinate_x(atom_157_10,6.6522).
atom_coordinate_y(atom_157_10,-1.1669).
atom_coordinate_z(atom_157_10,0.0000).
atom_symbol(atom_157_10,c).
mass_difference(atom_157_10,0).
charge(atom_157_10,0).
atom_atom_mapping_number(atom_157_10,0).
is_atom(atom_157_11).
atom_number(molecule157,atom_157_11,11).
atom_coordinate_x(atom_157_11,7.9787).
atom_coordinate_y(atom_157_11,-1.1669).
atom_coordinate_z(atom_157_11,0.0000).
atom_symbol(atom_157_11,c).
mass_difference(atom_157_11,0).
charge(atom_157_11,0).
atom_atom_mapping_number(atom_157_11,0).
is_atom(atom_157_12).
atom_number(molecule157,atom_157_12,12).
atom_coordinate_x(atom_157_12,8.6469).
atom_coordinate_y(atom_157_12,-2.3238).
atom_coordinate_z(atom_157_12,0.0000).
atom_symbol(atom_157_12,c).
mass_difference(atom_157_12,0).
charge(atom_157_12,0).
atom_atom_mapping_number(atom_157_12,0).
is_atom(atom_157_13).
atom_number(molecule157,atom_157_13,13).
atom_coordinate_x(atom_157_13,7.9787).
atom_coordinate_y(atom_157_13,-3.4707).
atom_coordinate_z(atom_157_13,0.0000).
atom_symbol(atom_157_13,c).
mass_difference(atom_157_13,0).
charge(atom_157_13,0).
atom_atom_mapping_number(atom_157_13,0).
is_atom(atom_157_14).
atom_number(molecule157,atom_157_14,14).
atom_coordinate_x(atom_157_14,6.6522).
atom_coordinate_y(atom_157_14,-3.4707).
atom_coordinate_z(atom_157_14,0.0000).
atom_symbol(atom_157_14,c).
mass_difference(atom_157_14,0).
charge(atom_157_14,0).
atom_atom_mapping_number(atom_157_14,0).
is_atom(atom_157_15).
atom_number(molecule157,atom_157_15,15).
atom_coordinate_x(atom_157_15,9.9733).
atom_coordinate_y(atom_157_15,-2.3238).
atom_coordinate_z(atom_157_15,0.0000).
atom_symbol(atom_157_15,o).
mass_difference(atom_157_15,0).
charge(atom_157_15,0).
atom_atom_mapping_number(atom_157_15,0).
dsstox_rid(molecule157,22464).
dsstox_cid(molecule157,2464).
dsstox_generic_sid(molecule157,22464).
% const380e4bf2a984f55577831dc6a7e7e449aa8ba33fd8887ded5fce29ce --> 157_NCTRER_v4b
dsstox_fileid(molecule157,const380e4bf2a984f55577831dc6a7e7e449aa8ba33fd8887ded5fce29ce).
structure_formula(molecule157,c14h12o).
structure_molecularweight(molecule157,196.2445).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule157,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule157,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule157,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const6542c72608d0029b6ee8e946336c109b8acd43764b0cbb69a731ecf0 --> trans-4-hydroxystilbene
testsubstance_chemicalname(molecule157,const6542c72608d0029b6ee8e946336c109b8acd43764b0cbb69a731ecf0).
% const3cd806f21171bdeb2f0c6fc4354b23f9f5cfc8103ad31748c0d141f9 --> 6554-98-9
testsubstance_casrn(molecule157,const3cd806f21171bdeb2f0c6fc4354b23f9f5cfc8103ad31748c0d141f9).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule157,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const95d8d7a5aba6456fabcbb30289de0b846a83ab07c79ef31d55ec2d51 --> stereochem, 4-stilbenol
chemicalnote(molecule157,const95d8d7a5aba6456fabcbb30289de0b846a83ab07c79ef31d55ec2d51).
% const11e5ec2539516e8e3218dcf2c2eefee732f077a53b97d3ec0dcc6a62 --> 4-[(E)-2-phenylvinyl]phenol
structure_chemicalname_iupac(molecule157,const11e5ec2539516e8e3218dcf2c2eefee732f077a53b97d3ec0dcc6a62).
% const62088c6c8ef828d4d082c2ce72b8208086bec83e7600d93042e74389 --> C(=C/C1=CC=CC=C1)/C2C=CC(=CC=2)O
structure_smiles(molecule157,const62088c6c8ef828d4d082c2ce72b8208086bec83e7600d93042e74389).
% const62088c6c8ef828d4d082c2ce72b8208086bec83e7600d93042e74389 --> C(=C/C1=CC=CC=C1)/C2C=CC(=CC=2)O
structure_parent_smiles(molecule157,const62088c6c8ef828d4d082c2ce72b8208086bec83e7600d93042e74389).
% constad0b38e612f4a6c693aff26e5ceaa1d45880636fff7047e6ca4e69c0 --> InChI=1/C14H12O/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11,15H/b7-6+
structure_inchi(molecule157,constad0b38e612f4a6c693aff26e5ceaa1d45880636fff7047e6ca4e69c0).
% const4bf7cbdb84972c78a24624c89ed62c994f07a938b95d16b45ef720b7 --> QVLMUEOXQBUPAH-VOTSOKGWBS
structure_inchikey(molecule157,const4bf7cbdb84972c78a24624c89ed62c994f07a938b95d16b45ef720b7).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule157,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule157,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule157,rat).
% constdf400b65458c2e8941619799100fadf1fcd0c15316af4ee19a07caad --> DES Derivatives
chemclass_erb(molecule157,constdf400b65458c2e8941619799100fadf1fcd0c15316af4ee19a07caad).
er_rba(molecule157,0).
log_er_rba(molecule157,-5000).
mean_er_rba_chemclass(molecule157,2.14).
f1_ring(molecule157,1).
f2_aromaticring(molecule157,1).
f3_phenolicring(molecule157,1).
f4_heteroatom(molecule157,0).
f5_phenol3nphenyl(molecule157,1).
f6_otherkeyfeatures(molecule157,0).
logp(molecule157,4.04).
number_of_atoms(molecule158,16).
number_of_bonds(molecule158,17).
number_of_atom_lists(molecule158,0).
has_binding_with(atom_158_1,atom_158_2).
first_bound_atom(bond3306,atom_158_1).
second_bound_atom(bond3306,atom_158_2).
double_bond(bond3306).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3306).
either_ring_or_chain_topology(bond3306).
unmarked(bond3306).
has_binding_with(atom_158_1,atom_158_10).
first_bound_atom(bond3307,atom_158_1).
second_bound_atom(bond3307,atom_158_10).
single_bond(bond3307).
non_stereo_bond(bond3307).
either_ring_or_chain_topology(bond3307).
unmarked(bond3307).
has_binding_with(atom_158_2,atom_158_3).
first_bound_atom(bond3308,atom_158_2).
second_bound_atom(bond3308,atom_158_3).
single_bond(bond3308).
non_stereo_bond(bond3308).
either_ring_or_chain_topology(bond3308).
unmarked(bond3308).
has_binding_with(atom_158_3,atom_158_4).
first_bound_atom(bond3309,atom_158_3).
second_bound_atom(bond3309,atom_158_4).
double_bond(bond3309).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3309).
either_ring_or_chain_topology(bond3309).
unmarked(bond3309).
has_binding_with(atom_158_3,atom_158_8).
first_bound_atom(bond3310,atom_158_3).
second_bound_atom(bond3310,atom_158_8).
single_bond(bond3310).
non_stereo_bond(bond3310).
either_ring_or_chain_topology(bond3310).
unmarked(bond3310).
has_binding_with(atom_158_4,atom_158_5).
first_bound_atom(bond3311,atom_158_4).
second_bound_atom(bond3311,atom_158_5).
single_bond(bond3311).
non_stereo_bond(bond3311).
either_ring_or_chain_topology(bond3311).
unmarked(bond3311).
has_binding_with(atom_158_5,atom_158_6).
first_bound_atom(bond3312,atom_158_5).
second_bound_atom(bond3312,atom_158_6).
double_bond(bond3312).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3312).
either_ring_or_chain_topology(bond3312).
unmarked(bond3312).
has_binding_with(atom_158_6,atom_158_7).
first_bound_atom(bond3313,atom_158_6).
second_bound_atom(bond3313,atom_158_7).
single_bond(bond3313).
non_stereo_bond(bond3313).
either_ring_or_chain_topology(bond3313).
unmarked(bond3313).
has_binding_with(atom_158_6,atom_158_9).
first_bound_atom(bond3314,atom_158_6).
second_bound_atom(bond3314,atom_158_9).
single_bond(bond3314).
non_stereo_bond(bond3314).
either_ring_or_chain_topology(bond3314).
unmarked(bond3314).
has_binding_with(atom_158_7,atom_158_8).
first_bound_atom(bond3315,atom_158_7).
second_bound_atom(bond3315,atom_158_8).
double_bond(bond3315).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3315).
either_ring_or_chain_topology(bond3315).
unmarked(bond3315).
has_binding_with(atom_158_10,atom_158_11).
first_bound_atom(bond3316,atom_158_10).
second_bound_atom(bond3316,atom_158_11).
double_bond(bond3316).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3316).
either_ring_or_chain_topology(bond3316).
unmarked(bond3316).
has_binding_with(atom_158_10,atom_158_15).
first_bound_atom(bond3317,atom_158_10).
second_bound_atom(bond3317,atom_158_15).
single_bond(bond3317).
non_stereo_bond(bond3317).
either_ring_or_chain_topology(bond3317).
unmarked(bond3317).
has_binding_with(atom_158_11,atom_158_12).
first_bound_atom(bond3318,atom_158_11).
second_bound_atom(bond3318,atom_158_12).
single_bond(bond3318).
non_stereo_bond(bond3318).
either_ring_or_chain_topology(bond3318).
unmarked(bond3318).
has_binding_with(atom_158_12,atom_158_13).
first_bound_atom(bond3319,atom_158_12).
second_bound_atom(bond3319,atom_158_13).
double_bond(bond3319).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3319).
either_ring_or_chain_topology(bond3319).
unmarked(bond3319).
has_binding_with(atom_158_13,atom_158_14).
first_bound_atom(bond3320,atom_158_13).
second_bound_atom(bond3320,atom_158_14).
single_bond(bond3320).
non_stereo_bond(bond3320).
either_ring_or_chain_topology(bond3320).
unmarked(bond3320).
has_binding_with(atom_158_13,atom_158_16).
first_bound_atom(bond3321,atom_158_13).
second_bound_atom(bond3321,atom_158_16).
single_bond(bond3321).
non_stereo_bond(bond3321).
either_ring_or_chain_topology(bond3321).
unmarked(bond3321).
has_binding_with(atom_158_14,atom_158_15).
first_bound_atom(bond3322,atom_158_14).
second_bound_atom(bond3322,atom_158_15).
double_bond(bond3322).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3322).
either_ring_or_chain_topology(bond3322).
unmarked(bond3322).
is_atom(atom_158_1).
atom_number(molecule158,atom_158_1,1).
atom_coordinate_x(atom_158_1,5.3012).
atom_coordinate_y(atom_158_1,-1.1352).
atom_coordinate_z(atom_158_1,0.0000).
atom_symbol(atom_158_1,c).
mass_difference(atom_158_1,0).
charge(atom_158_1,0).
atom_atom_mapping_number(atom_158_1,0).
is_atom(atom_158_2).
atom_number(molecule158,atom_158_2,2).
atom_coordinate_x(atom_158_2,6.0504).
atom_coordinate_y(atom_158_2,-2.3271).
atom_coordinate_z(atom_158_2,0.0000).
atom_symbol(atom_158_2,c).
mass_difference(atom_158_2,0).
charge(atom_158_2,0).
atom_atom_mapping_number(atom_158_2,0).
is_atom(atom_158_3).
atom_number(molecule158,atom_158_3,3).
atom_coordinate_x(atom_158_3,7.3785).
atom_coordinate_y(atom_158_3,-2.3271).
atom_coordinate_z(atom_158_3,0.0000).
atom_symbol(atom_158_3,c).
mass_difference(atom_158_3,0).
charge(atom_158_3,0).
atom_atom_mapping_number(atom_158_3,0).
is_atom(atom_158_4).
atom_number(molecule158,atom_158_4,4).
atom_coordinate_x(atom_158_4,8.0369).
atom_coordinate_y(atom_158_4,-1.1806).
atom_coordinate_z(atom_158_4,0.0000).
atom_symbol(atom_158_4,c).
mass_difference(atom_158_4,0).
charge(atom_158_4,0).
atom_atom_mapping_number(atom_158_4,0).
is_atom(atom_158_5).
atom_number(molecule158,atom_158_5,5).
atom_coordinate_x(atom_158_5,9.3651).
atom_coordinate_y(atom_158_5,-1.1806).
atom_coordinate_z(atom_158_5,0.0000).
atom_symbol(atom_158_5,c).
mass_difference(atom_158_5,0).
charge(atom_158_5,0).
atom_atom_mapping_number(atom_158_5,0).
is_atom(atom_158_6).
atom_number(molecule158,atom_158_6,6).
atom_coordinate_x(atom_158_6,10.0235).
atom_coordinate_y(atom_158_6,-2.3271).
atom_coordinate_z(atom_158_6,0.0000).
atom_symbol(atom_158_6,c).
mass_difference(atom_158_6,0).
charge(atom_158_6,0).
atom_atom_mapping_number(atom_158_6,0).
is_atom(atom_158_7).
atom_number(molecule158,atom_158_7,7).
atom_coordinate_x(atom_158_7,9.3651).
atom_coordinate_y(atom_158_7,-3.4736).
atom_coordinate_z(atom_158_7,0.0000).
atom_symbol(atom_158_7,c).
mass_difference(atom_158_7,0).
charge(atom_158_7,0).
atom_atom_mapping_number(atom_158_7,0).
is_atom(atom_158_8).
atom_number(molecule158,atom_158_8,8).
atom_coordinate_x(atom_158_8,8.0369).
atom_coordinate_y(atom_158_8,-3.4736).
atom_coordinate_z(atom_158_8,0.0000).
atom_symbol(atom_158_8,c).
mass_difference(atom_158_8,0).
charge(atom_158_8,0).
atom_atom_mapping_number(atom_158_8,0).
is_atom(atom_158_9).
atom_number(molecule158,atom_158_9,9).
atom_coordinate_x(atom_158_9,11.3516).
atom_coordinate_y(atom_158_9,-2.3271).
atom_coordinate_z(atom_158_9,0.0000).
atom_symbol(atom_158_9,o).
mass_difference(atom_158_9,0).
charge(atom_158_9,0).
atom_atom_mapping_number(atom_158_9,0).
is_atom(atom_158_10).
atom_number(molecule158,atom_158_10,10).
atom_coordinate_x(atom_158_10,3.9731).
atom_coordinate_y(atom_158_10,-1.1352).
atom_coordinate_z(atom_158_10,0.0000).
atom_symbol(atom_158_10,c).
mass_difference(atom_158_10,0).
charge(atom_158_10,0).
atom_atom_mapping_number(atom_158_10,0).
is_atom(atom_158_11).
atom_number(molecule158,atom_158_11,11).
atom_coordinate_x(atom_158_11,3.3147).
atom_coordinate_y(atom_158_11,-2.2930).
atom_coordinate_z(atom_158_11,0.0000).
atom_symbol(atom_158_11,c).
mass_difference(atom_158_11,0).
charge(atom_158_11,0).
atom_atom_mapping_number(atom_158_11,0).
is_atom(atom_158_12).
atom_number(molecule158,atom_158_12,12).
atom_coordinate_x(atom_158_12,1.9865).
atom_coordinate_y(atom_158_12,-2.2930).
atom_coordinate_z(atom_158_12,0.0000).
atom_symbol(atom_158_12,c).
mass_difference(atom_158_12,0).
charge(atom_158_12,0).
atom_atom_mapping_number(atom_158_12,0).
is_atom(atom_158_13).
atom_number(molecule158,atom_158_13,13).
atom_coordinate_x(atom_158_13,1.3281).
atom_coordinate_y(atom_158_13,-1.1465).
atom_coordinate_z(atom_158_13,0.0000).
atom_symbol(atom_158_13,c).
mass_difference(atom_158_13,0).
charge(atom_158_13,0).
atom_atom_mapping_number(atom_158_13,0).
is_atom(atom_158_14).
atom_number(molecule158,atom_158_14,14).
atom_coordinate_x(atom_158_14,1.9752).
atom_coordinate_y(atom_158_14,0.0000).
atom_coordinate_z(atom_158_14,0.0000).
atom_symbol(atom_158_14,c).
mass_difference(atom_158_14,0).
charge(atom_158_14,0).
atom_atom_mapping_number(atom_158_14,0).
is_atom(atom_158_15).
atom_number(molecule158,atom_158_15,15).
atom_coordinate_x(atom_158_15,3.3033).
atom_coordinate_y(atom_158_15,0.0000).
atom_coordinate_z(atom_158_15,0.0000).
atom_symbol(atom_158_15,c).
mass_difference(atom_158_15,0).
charge(atom_158_15,0).
atom_atom_mapping_number(atom_158_15,0).
is_atom(atom_158_16).
atom_number(molecule158,atom_158_16,16).
atom_coordinate_x(atom_158_16,0.0000).
atom_coordinate_y(atom_158_16,-1.1579).
atom_coordinate_z(atom_158_16,0.0000).
atom_symbol(atom_158_16,o).
mass_difference(atom_158_16,0).
charge(atom_158_16,0).
atom_atom_mapping_number(atom_158_16,0).
dsstox_rid(molecule158,22465).
dsstox_cid(molecule158,2465).
dsstox_generic_sid(molecule158,22465).
% constf2a5e6ac97e64d72a7a7af2de5b6718511c9805fe987a6b6db513c2d --> 158_NCTRER_v4b
dsstox_fileid(molecule158,constf2a5e6ac97e64d72a7a7af2de5b6718511c9805fe987a6b6db513c2d).
structure_formula(molecule158,c14h12o2).
structure_molecularweight(molecule158,212.2439).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule158,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule158,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule158,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% conste1886ce8cdf1aa8179ea7548d8612b70cbcc5653d3f6abfcdd4546f0 --> 4,4'-dihydroxy stibene
testsubstance_chemicalname(molecule158,conste1886ce8cdf1aa8179ea7548d8612b70cbcc5653d3f6abfcdd4546f0).
% const9e97e1456a2ff0bdb39d5248fc00f2c03b90ba51629163d5d500dbd5 --> 659-22-3
testsubstance_casrn(molecule158,const9e97e1456a2ff0bdb39d5248fc00f2c03b90ba51629163d5d500dbd5).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule158,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule158,stereochem).
% const1c9b1b984acd3acee5b8d5ae6e53a86cfb193c2af40003b57f930d30 --> 4,4'-(E)-ethene-1,2-diyldiphenol
structure_chemicalname_iupac(molecule158,const1c9b1b984acd3acee5b8d5ae6e53a86cfb193c2af40003b57f930d30).
% const5d0adf08b053190851ff6c5bf92cb4713a6e50a3f96caf2db545325c --> C(=C/C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O
structure_smiles(molecule158,const5d0adf08b053190851ff6c5bf92cb4713a6e50a3f96caf2db545325c).
% const5d0adf08b053190851ff6c5bf92cb4713a6e50a3f96caf2db545325c --> C(=C/C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O
structure_parent_smiles(molecule158,const5d0adf08b053190851ff6c5bf92cb4713a6e50a3f96caf2db545325c).
% const7f0b40a04e0c3939b2773096d62395560deef41fd445e0647048d1f9 --> InChI=1/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1+
structure_inchi(molecule158,const7f0b40a04e0c3939b2773096d62395560deef41fd445e0647048d1f9).
% const24e7f82270f42f04fcda2027c4ab3e7b61f7bc72e035ff3ad4b3a584 --> XLAIWHIOIFKLEO-OWOJBTEDBT
structure_inchikey(molecule158,const24e7f82270f42f04fcda2027c4ab3e7b61f7bc72e035ff3ad4b3a584).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule158,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule158,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule158,rat).
% constdf400b65458c2e8941619799100fadf1fcd0c15316af4ee19a07caad --> DES Derivatives
chemclass_erb(molecule158,constdf400b65458c2e8941619799100fadf1fcd0c15316af4ee19a07caad).
er_rba(molecule158,0.282).
log_er_rba(molecule158,-0.55).
mean_er_rba_chemclass(molecule158,2.14).
f1_ring(molecule158,1).
f2_aromaticring(molecule158,1).
f3_phenolicring(molecule158,1).
f4_heteroatom(molecule158,0).
f5_phenol3nphenyl(molecule158,1).
f6_otherkeyfeatures(molecule158,0).
logp(molecule158,3.56).
number_of_atoms(molecule159,19).
number_of_bonds(molecule159,20).
number_of_atom_lists(molecule159,0).
has_binding_with(atom_159_1,atom_159_2).
first_bound_atom(bond3323,atom_159_1).
second_bound_atom(bond3323,atom_159_2).
single_bond(bond3323).
non_stereo_bond(bond3323).
either_ring_or_chain_topology(bond3323).
unmarked(bond3323).
has_binding_with(atom_159_2,atom_159_3).
first_bound_atom(bond3324,atom_159_2).
second_bound_atom(bond3324,atom_159_3).
single_bond(bond3324).
non_stereo_bond(bond3324).
either_ring_or_chain_topology(bond3324).
unmarked(bond3324).
has_binding_with(atom_159_2,atom_159_7).
first_bound_atom(bond3325,atom_159_2).
second_bound_atom(bond3325,atom_159_7).
double_bond(bond3325).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3325).
either_ring_or_chain_topology(bond3325).
unmarked(bond3325).
has_binding_with(atom_159_3,atom_159_4).
first_bound_atom(bond3326,atom_159_3).
second_bound_atom(bond3326,atom_159_4).
double_bond(bond3326).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3326).
either_ring_or_chain_topology(bond3326).
unmarked(bond3326).
has_binding_with(atom_159_3,atom_159_9).
first_bound_atom(bond3327,atom_159_3).
second_bound_atom(bond3327,atom_159_9).
single_bond(bond3327).
non_stereo_bond(bond3327).
either_ring_or_chain_topology(bond3327).
unmarked(bond3327).
has_binding_with(atom_159_4,atom_159_5).
first_bound_atom(bond3328,atom_159_4).
second_bound_atom(bond3328,atom_159_5).
single_bond(bond3328).
non_stereo_bond(bond3328).
either_ring_or_chain_topology(bond3328).
unmarked(bond3328).
has_binding_with(atom_159_5,atom_159_6).
first_bound_atom(bond3329,atom_159_5).
second_bound_atom(bond3329,atom_159_6).
double_bond(bond3329).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3329).
either_ring_or_chain_topology(bond3329).
unmarked(bond3329).
has_binding_with(atom_159_6,atom_159_7).
first_bound_atom(bond3330,atom_159_6).
second_bound_atom(bond3330,atom_159_7).
single_bond(bond3330).
non_stereo_bond(bond3330).
either_ring_or_chain_topology(bond3330).
unmarked(bond3330).
has_binding_with(atom_159_6,atom_159_8).
first_bound_atom(bond3331,atom_159_6).
second_bound_atom(bond3331,atom_159_8).
single_bond(bond3331).
non_stereo_bond(bond3331).
either_ring_or_chain_topology(bond3331).
unmarked(bond3331).
has_binding_with(atom_159_9,atom_159_10).
first_bound_atom(bond3332,atom_159_9).
second_bound_atom(bond3332,atom_159_10).
double_bond(bond3332).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3332).
either_ring_or_chain_topology(bond3332).
unmarked(bond3332).
has_binding_with(atom_159_9,atom_159_11).
first_bound_atom(bond3333,atom_159_9).
second_bound_atom(bond3333,atom_159_11).
single_bond(bond3333).
non_stereo_bond(bond3333).
either_ring_or_chain_topology(bond3333).
unmarked(bond3333).
has_binding_with(atom_159_11,atom_159_12).
first_bound_atom(bond3334,atom_159_11).
second_bound_atom(bond3334,atom_159_12).
double_bond(bond3334).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3334).
either_ring_or_chain_topology(bond3334).
unmarked(bond3334).
has_binding_with(atom_159_12,atom_159_13).
first_bound_atom(bond3335,atom_159_12).
second_bound_atom(bond3335,atom_159_13).
single_bond(bond3335).
non_stereo_bond(bond3335).
either_ring_or_chain_topology(bond3335).
unmarked(bond3335).
has_binding_with(atom_159_13,atom_159_14).
first_bound_atom(bond3336,atom_159_13).
second_bound_atom(bond3336,atom_159_14).
single_bond(bond3336).
non_stereo_bond(bond3336).
either_ring_or_chain_topology(bond3336).
unmarked(bond3336).
has_binding_with(atom_159_13,atom_159_19).
first_bound_atom(bond3337,atom_159_13).
second_bound_atom(bond3337,atom_159_19).
double_bond(bond3337).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3337).
either_ring_or_chain_topology(bond3337).
unmarked(bond3337).
has_binding_with(atom_159_14,atom_159_15).
first_bound_atom(bond3338,atom_159_14).
second_bound_atom(bond3338,atom_159_15).
double_bond(bond3338).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3338).
either_ring_or_chain_topology(bond3338).
unmarked(bond3338).
has_binding_with(atom_159_15,atom_159_16).
first_bound_atom(bond3339,atom_159_15).
second_bound_atom(bond3339,atom_159_16).
single_bond(bond3339).
non_stereo_bond(bond3339).
either_ring_or_chain_topology(bond3339).
unmarked(bond3339).
has_binding_with(atom_159_16,atom_159_17).
first_bound_atom(bond3340,atom_159_16).
second_bound_atom(bond3340,atom_159_17).
single_bond(bond3340).
non_stereo_bond(bond3340).
either_ring_or_chain_topology(bond3340).
unmarked(bond3340).
has_binding_with(atom_159_16,atom_159_18).
first_bound_atom(bond3341,atom_159_16).
second_bound_atom(bond3341,atom_159_18).
double_bond(bond3341).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3341).
either_ring_or_chain_topology(bond3341).
unmarked(bond3341).
has_binding_with(atom_159_18,atom_159_19).
first_bound_atom(bond3342,atom_159_18).
second_bound_atom(bond3342,atom_159_19).
single_bond(bond3342).
non_stereo_bond(bond3342).
either_ring_or_chain_topology(bond3342).
unmarked(bond3342).
is_atom(atom_159_1).
atom_number(molecule159,atom_159_1,1).
atom_coordinate_x(atom_159_1,6.9120).
atom_coordinate_y(atom_159_1,-3.9859).
atom_coordinate_z(atom_159_1,0.0000).
atom_symbol(atom_159_1,o).
mass_difference(atom_159_1,0).
charge(atom_159_1,0).
atom_atom_mapping_number(atom_159_1,0).
is_atom(atom_159_2).
atom_number(molecule159,atom_159_2,2).
atom_coordinate_x(atom_159_2,8.0640).
atom_coordinate_y(atom_159_2,-3.3177).
atom_coordinate_z(atom_159_2,0.0000).
atom_symbol(atom_159_2,c).
mass_difference(atom_159_2,0).
charge(atom_159_2,0).
atom_atom_mapping_number(atom_159_2,0).
is_atom(atom_159_3).
atom_number(molecule159,atom_159_3,3).
atom_coordinate_x(atom_159_3,8.0640).
atom_coordinate_y(atom_159_3,-1.9929).
atom_coordinate_z(atom_159_3,0.0000).
atom_symbol(atom_159_3,c).
mass_difference(atom_159_3,0).
charge(atom_159_3,0).
atom_atom_mapping_number(atom_159_3,0).
is_atom(atom_159_4).
atom_number(molecule159,atom_159_4,4).
atom_coordinate_x(atom_159_4,9.2159).
atom_coordinate_y(atom_159_4,-1.3248).
atom_coordinate_z(atom_159_4,0.0000).
atom_symbol(atom_159_4,c).
mass_difference(atom_159_4,0).
charge(atom_159_4,0).
atom_atom_mapping_number(atom_159_4,0).
is_atom(atom_159_5).
atom_number(molecule159,atom_159_5,5).
atom_coordinate_x(atom_159_5,10.3679).
atom_coordinate_y(atom_159_5,-1.9929).
atom_coordinate_z(atom_159_5,0.0000).
atom_symbol(atom_159_5,c).
mass_difference(atom_159_5,0).
charge(atom_159_5,0).
atom_atom_mapping_number(atom_159_5,0).
is_atom(atom_159_6).
atom_number(molecule159,atom_159_6,6).
atom_coordinate_x(atom_159_6,10.3679).
atom_coordinate_y(atom_159_6,-3.3177).
atom_coordinate_z(atom_159_6,0.0000).
atom_symbol(atom_159_6,c).
mass_difference(atom_159_6,0).
charge(atom_159_6,0).
atom_atom_mapping_number(atom_159_6,0).
is_atom(atom_159_7).
atom_number(molecule159,atom_159_7,7).
atom_coordinate_x(atom_159_7,9.2159).
atom_coordinate_y(atom_159_7,-3.9859).
atom_coordinate_z(atom_159_7,0.0000).
atom_symbol(atom_159_7,c).
mass_difference(atom_159_7,0).
charge(atom_159_7,0).
atom_atom_mapping_number(atom_159_7,0).
is_atom(atom_159_8).
atom_number(molecule159,atom_159_8,8).
atom_coordinate_x(atom_159_8,11.5199).
atom_coordinate_y(atom_159_8,-3.9859).
atom_coordinate_z(atom_159_8,0.0000).
atom_symbol(atom_159_8,o).
mass_difference(atom_159_8,0).
charge(atom_159_8,0).
atom_atom_mapping_number(atom_159_8,0).
is_atom(atom_159_9).
atom_number(molecule159,atom_159_9,9).
atom_coordinate_x(atom_159_9,6.9120).
atom_coordinate_y(atom_159_9,-1.3248).
atom_coordinate_z(atom_159_9,0.0000).
atom_symbol(atom_159_9,c).
mass_difference(atom_159_9,0).
charge(atom_159_9,0).
atom_atom_mapping_number(atom_159_9,0).
is_atom(atom_159_10).
atom_number(molecule159,atom_159_10,10).
atom_coordinate_x(atom_159_10,6.9120).
atom_coordinate_y(atom_159_10,0.0000).
atom_coordinate_z(atom_159_10,0.0000).
atom_symbol(atom_159_10,o).
mass_difference(atom_159_10,0).
charge(atom_159_10,0).
atom_atom_mapping_number(atom_159_10,0).
is_atom(atom_159_11).
atom_number(molecule159,atom_159_11,11).
atom_coordinate_x(atom_159_11,5.7600).
atom_coordinate_y(atom_159_11,-1.9929).
atom_coordinate_z(atom_159_11,0.0000).
atom_symbol(atom_159_11,c).
mass_difference(atom_159_11,0).
charge(atom_159_11,0).
atom_atom_mapping_number(atom_159_11,0).
is_atom(atom_159_12).
atom_number(molecule159,atom_159_12,12).
atom_coordinate_x(atom_159_12,4.6080).
atom_coordinate_y(atom_159_12,-1.3248).
atom_coordinate_z(atom_159_12,0.0000).
atom_symbol(atom_159_12,c).
mass_difference(atom_159_12,0).
charge(atom_159_12,0).
atom_atom_mapping_number(atom_159_12,0).
is_atom(atom_159_13).
atom_number(molecule159,atom_159_13,13).
atom_coordinate_x(atom_159_13,3.4560).
atom_coordinate_y(atom_159_13,-1.9929).
atom_coordinate_z(atom_159_13,0.0000).
atom_symbol(atom_159_13,c).
mass_difference(atom_159_13,0).
charge(atom_159_13,0).
atom_atom_mapping_number(atom_159_13,0).
is_atom(atom_159_14).
atom_number(molecule159,atom_159_14,14).
atom_coordinate_x(atom_159_14,3.4560).
atom_coordinate_y(atom_159_14,-3.3177).
atom_coordinate_z(atom_159_14,0.0000).
atom_symbol(atom_159_14,c).
mass_difference(atom_159_14,0).
charge(atom_159_14,0).
atom_atom_mapping_number(atom_159_14,0).
is_atom(atom_159_15).
atom_number(molecule159,atom_159_15,15).
atom_coordinate_x(atom_159_15,2.3040).
atom_coordinate_y(atom_159_15,-3.9859).
atom_coordinate_z(atom_159_15,0.0000).
atom_symbol(atom_159_15,c).
mass_difference(atom_159_15,0).
charge(atom_159_15,0).
atom_atom_mapping_number(atom_159_15,0).
is_atom(atom_159_16).
atom_number(molecule159,atom_159_16,16).
atom_coordinate_x(atom_159_16,1.1520).
atom_coordinate_y(atom_159_16,-3.3177).
atom_coordinate_z(atom_159_16,0.0000).
atom_symbol(atom_159_16,c).
mass_difference(atom_159_16,0).
charge(atom_159_16,0).
atom_atom_mapping_number(atom_159_16,0).
is_atom(atom_159_17).
atom_number(molecule159,atom_159_17,17).
atom_coordinate_x(atom_159_17,0.0000).
atom_coordinate_y(atom_159_17,-3.9859).
atom_coordinate_z(atom_159_17,0.0000).
atom_symbol(atom_159_17,o).
mass_difference(atom_159_17,0).
charge(atom_159_17,0).
atom_atom_mapping_number(atom_159_17,0).
is_atom(atom_159_18).
atom_number(molecule159,atom_159_18,18).
atom_coordinate_x(atom_159_18,1.1520).
atom_coordinate_y(atom_159_18,-1.9929).
atom_coordinate_z(atom_159_18,0.0000).
atom_symbol(atom_159_18,c).
mass_difference(atom_159_18,0).
charge(atom_159_18,0).
atom_atom_mapping_number(atom_159_18,0).
is_atom(atom_159_19).
atom_number(molecule159,atom_159_19,19).
atom_coordinate_x(atom_159_19,2.3040).
atom_coordinate_y(atom_159_19,-1.3248).
atom_coordinate_z(atom_159_19,0.0000).
atom_symbol(atom_159_19,c).
mass_difference(atom_159_19,0).
charge(atom_159_19,0).
atom_atom_mapping_number(atom_159_19,0).
dsstox_rid(molecule159,22466).
dsstox_cid(molecule159,2466).
dsstox_generic_sid(molecule159,22466).
% const84afcff772338929655b56e63410c404164d7a20fb8b09221d1410dd --> 159_NCTRER_v4b
dsstox_fileid(molecule159,const84afcff772338929655b56e63410c404164d7a20fb8b09221d1410dd).
structure_formula(molecule159,c15h12o4).
structure_molecularweight(molecule159,256.2574).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule159,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule159,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule159,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const804fa289fd8bd60c06c9c2e8cbf0a258d412ba540806dbf58178572e --> 2',4,4'-trihydroxychalcone
testsubstance_chemicalname(molecule159,const804fa289fd8bd60c06c9c2e8cbf0a258d412ba540806dbf58178572e).
% constf9da733b9176b5ff89afc765fb454958d6c7710dbd45372261eab2e5 --> 961-29-5
testsubstance_casrn(molecule159,constf9da733b9176b5ff89afc765fb454958d6c7710dbd45372261eab2e5).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule159,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule159,stereochem).
% constc6a8c0e147cf6eb7092ea74190aeee443e39c30293929651e71c0a77 --> (2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
structure_chemicalname_iupac(molecule159,constc6a8c0e147cf6eb7092ea74190aeee443e39c30293929651e71c0a77).
% consta1467daa2a71be92b584e9ed9c367f040ad7453280e19fa7a5faa2c1 --> OC1C(=CC=C(C=1)O)C(=O)/C=C/C2C=CC(O)=CC=2
structure_smiles(molecule159,consta1467daa2a71be92b584e9ed9c367f040ad7453280e19fa7a5faa2c1).
% consta1467daa2a71be92b584e9ed9c367f040ad7453280e19fa7a5faa2c1 --> OC1C(=CC=C(C=1)O)C(=O)/C=C/C2C=CC(O)=CC=2
structure_parent_smiles(molecule159,consta1467daa2a71be92b584e9ed9c367f040ad7453280e19fa7a5faa2c1).
% constd7d22e3a62ccf352ca2fae38b2f452af4b98948d7a2e0cd45f9be01c --> InChI=1/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
structure_inchi(molecule159,constd7d22e3a62ccf352ca2fae38b2f452af4b98948d7a2e0cd45f9be01c).
% const3fae745b30024bc5bbd084e9c1edf8935683fdee73197d59a2492211 --> DXDRHHKMWQZJHT-FPYGCLRLBB
structure_inchikey(molecule159,const3fae745b30024bc5bbd084e9c1edf8935683fdee73197d59a2492211).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule159,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule159,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule159,rat).
% const7f5f3948897ec1a7f046f31fbd514b48a04a32a1a3d2ff43904b8b84 --> Phytoestrogens Chalconoids
chemclass_erb(molecule159,const7f5f3948897ec1a7f046f31fbd514b48a04a32a1a3d2ff43904b8b84).
er_rba(molecule159,0.055).
log_er_rba(molecule159,-1.26).
mean_er_rba_chemclass(molecule159,0.019).
f1_ring(molecule159,1).
f2_aromaticring(molecule159,1).
f3_phenolicring(molecule159,1).
f4_heteroatom(molecule159,0).
f5_phenol3nphenyl(molecule159,1).
f6_otherkeyfeatures(molecule159,0).
logp(molecule159,2.99).
number_of_atoms(molecule160,19).
number_of_bonds(molecule160,21).
number_of_atom_lists(molecule160,0).
has_binding_with(atom_160_1,atom_160_2).
first_bound_atom(bond3343,atom_160_1).
second_bound_atom(bond3343,atom_160_2).
single_bond(bond3343).
non_stereo_bond(bond3343).
either_ring_or_chain_topology(bond3343).
unmarked(bond3343).
has_binding_with(atom_160_1,atom_160_9).
first_bound_atom(bond3344,atom_160_1).
second_bound_atom(bond3344,atom_160_9).
single_bond(bond3344).
non_stereo_bond(bond3344).
either_ring_or_chain_topology(bond3344).
unmarked(bond3344).
has_binding_with(atom_160_2,atom_160_3).
first_bound_atom(bond3345,atom_160_2).
second_bound_atom(bond3345,atom_160_3).
double_bond(bond3345).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3345).
either_ring_or_chain_topology(bond3345).
unmarked(bond3345).
has_binding_with(atom_160_2,atom_160_11).
first_bound_atom(bond3346,atom_160_2).
second_bound_atom(bond3346,atom_160_11).
single_bond(bond3346).
non_stereo_bond(bond3346).
either_ring_or_chain_topology(bond3346).
unmarked(bond3346).
has_binding_with(atom_160_3,atom_160_4).
first_bound_atom(bond3347,atom_160_3).
second_bound_atom(bond3347,atom_160_4).
single_bond(bond3347).
non_stereo_bond(bond3347).
either_ring_or_chain_topology(bond3347).
unmarked(bond3347).
has_binding_with(atom_160_4,atom_160_10).
first_bound_atom(bond3348,atom_160_4).
second_bound_atom(bond3348,atom_160_10).
single_bond(bond3348).
non_stereo_bond(bond3348).
either_ring_or_chain_topology(bond3348).
unmarked(bond3348).
has_binding_with(atom_160_4,atom_160_18).
first_bound_atom(bond3349,atom_160_4).
second_bound_atom(bond3349,atom_160_18).
double_bond(bond3349).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3349).
either_ring_or_chain_topology(bond3349).
unmarked(bond3349).
has_binding_with(atom_160_5,atom_160_6).
first_bound_atom(bond3350,atom_160_5).
second_bound_atom(bond3350,atom_160_6).
single_bond(bond3350).
non_stereo_bond(bond3350).
either_ring_or_chain_topology(bond3350).
unmarked(bond3350).
has_binding_with(atom_160_5,atom_160_10).
first_bound_atom(bond3351,atom_160_5).
second_bound_atom(bond3351,atom_160_10).
double_bond(bond3351).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3351).
either_ring_or_chain_topology(bond3351).
unmarked(bond3351).
has_binding_with(atom_160_6,atom_160_7).
first_bound_atom(bond3352,atom_160_6).
second_bound_atom(bond3352,atom_160_7).
double_bond(bond3352).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3352).
either_ring_or_chain_topology(bond3352).
unmarked(bond3352).
has_binding_with(atom_160_6,atom_160_19).
first_bound_atom(bond3353,atom_160_6).
second_bound_atom(bond3353,atom_160_19).
single_bond(bond3353).
non_stereo_bond(bond3353).
either_ring_or_chain_topology(bond3353).
unmarked(bond3353).
has_binding_with(atom_160_7,atom_160_8).
first_bound_atom(bond3354,atom_160_7).
second_bound_atom(bond3354,atom_160_8).
single_bond(bond3354).
non_stereo_bond(bond3354).
either_ring_or_chain_topology(bond3354).
unmarked(bond3354).
has_binding_with(atom_160_8,atom_160_9).
first_bound_atom(bond3355,atom_160_8).
second_bound_atom(bond3355,atom_160_9).
double_bond(bond3355).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3355).
either_ring_or_chain_topology(bond3355).
unmarked(bond3355).
has_binding_with(atom_160_9,atom_160_10).
first_bound_atom(bond3356,atom_160_9).
second_bound_atom(bond3356,atom_160_10).
single_bond(bond3356).
non_stereo_bond(bond3356).
either_ring_or_chain_topology(bond3356).
unmarked(bond3356).
has_binding_with(atom_160_11,atom_160_12).
first_bound_atom(bond3357,atom_160_11).
second_bound_atom(bond3357,atom_160_12).
double_bond(bond3357).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3357).
either_ring_or_chain_topology(bond3357).
unmarked(bond3357).
has_binding_with(atom_160_11,atom_160_16).
first_bound_atom(bond3358,atom_160_11).
second_bound_atom(bond3358,atom_160_16).
single_bond(bond3358).
non_stereo_bond(bond3358).
either_ring_or_chain_topology(bond3358).
unmarked(bond3358).
has_binding_with(atom_160_12,atom_160_13).
first_bound_atom(bond3359,atom_160_12).
second_bound_atom(bond3359,atom_160_13).
single_bond(bond3359).
non_stereo_bond(bond3359).
either_ring_or_chain_topology(bond3359).
unmarked(bond3359).
has_binding_with(atom_160_13,atom_160_14).
first_bound_atom(bond3360,atom_160_13).
second_bound_atom(bond3360,atom_160_14).
double_bond(bond3360).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3360).
either_ring_or_chain_topology(bond3360).
unmarked(bond3360).
has_binding_with(atom_160_14,atom_160_17).
first_bound_atom(bond3361,atom_160_14).
second_bound_atom(bond3361,atom_160_17).
single_bond(bond3361).
non_stereo_bond(bond3361).
either_ring_or_chain_topology(bond3361).
unmarked(bond3361).
has_binding_with(atom_160_14,atom_160_15).
first_bound_atom(bond3362,atom_160_14).
second_bound_atom(bond3362,atom_160_15).
single_bond(bond3362).
non_stereo_bond(bond3362).
either_ring_or_chain_topology(bond3362).
unmarked(bond3362).
has_binding_with(atom_160_15,atom_160_16).
first_bound_atom(bond3363,atom_160_15).
second_bound_atom(bond3363,atom_160_16).
double_bond(bond3363).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3363).
either_ring_or_chain_topology(bond3363).
unmarked(bond3363).
is_atom(atom_160_1).
atom_number(molecule160,atom_160_1,1).
atom_coordinate_x(atom_160_1,4.6062).
atom_coordinate_y(atom_160_1,-2.6624).
atom_coordinate_z(atom_160_1,0.0000).
atom_symbol(atom_160_1,o).
mass_difference(atom_160_1,0).
charge(atom_160_1,0).
atom_atom_mapping_number(atom_160_1,0).
is_atom(atom_160_2).
atom_number(molecule160,atom_160_2,2).
atom_coordinate_x(atom_160_2,4.6062).
atom_coordinate_y(atom_160_2,-3.9889).
atom_coordinate_z(atom_160_2,0.0000).
atom_symbol(atom_160_2,c).
mass_difference(atom_160_2,0).
charge(atom_160_2,0).
atom_atom_mapping_number(atom_160_2,0).
is_atom(atom_160_3).
atom_number(molecule160,atom_160_3,3).
atom_coordinate_x(atom_160_3,5.7577).
atom_coordinate_y(atom_160_3,-4.6522).
atom_coordinate_z(atom_160_3,0.0000).
atom_symbol(atom_160_3,c).
mass_difference(atom_160_3,0).
charge(atom_160_3,0).
atom_atom_mapping_number(atom_160_3,0).
is_atom(atom_160_4).
atom_number(molecule160,atom_160_4,4).
atom_coordinate_x(atom_160_4,6.9093).
atom_coordinate_y(atom_160_4,-3.9889).
atom_coordinate_z(atom_160_4,0.0000).
atom_symbol(atom_160_4,c).
mass_difference(atom_160_4,0).
charge(atom_160_4,0).
atom_atom_mapping_number(atom_160_4,0).
is_atom(atom_160_5).
atom_number(molecule160,atom_160_5,5).
atom_coordinate_x(atom_160_5,8.0608).
atom_coordinate_y(atom_160_5,-1.9991).
atom_coordinate_z(atom_160_5,0.0000).
atom_symbol(atom_160_5,c).
mass_difference(atom_160_5,0).
charge(atom_160_5,0).
atom_atom_mapping_number(atom_160_5,0).
is_atom(atom_160_6).
atom_number(molecule160,atom_160_6,6).
atom_coordinate_x(atom_160_6,8.0608).
atom_coordinate_y(atom_160_6,-0.6633).
atom_coordinate_z(atom_160_6,0.0000).
atom_symbol(atom_160_6,c).
mass_difference(atom_160_6,0).
charge(atom_160_6,0).
atom_atom_mapping_number(atom_160_6,0).
is_atom(atom_160_7).
atom_number(molecule160,atom_160_7,7).
atom_coordinate_x(atom_160_7,6.9093).
atom_coordinate_y(atom_160_7,0.0000).
atom_coordinate_z(atom_160_7,0.0000).
atom_symbol(atom_160_7,c).
mass_difference(atom_160_7,0).
charge(atom_160_7,0).
atom_atom_mapping_number(atom_160_7,0).
is_atom(atom_160_8).
atom_number(molecule160,atom_160_8,8).
atom_coordinate_x(atom_160_8,5.7577).
atom_coordinate_y(atom_160_8,-0.6633).
atom_coordinate_z(atom_160_8,0.0000).
atom_symbol(atom_160_8,c).
mass_difference(atom_160_8,0).
charge(atom_160_8,0).
atom_atom_mapping_number(atom_160_8,0).
is_atom(atom_160_9).
atom_number(molecule160,atom_160_9,9).
atom_coordinate_x(atom_160_9,5.7577).
atom_coordinate_y(atom_160_9,-1.9991).
atom_coordinate_z(atom_160_9,0.0000).
atom_symbol(atom_160_9,c).
mass_difference(atom_160_9,0).
charge(atom_160_9,0).
atom_atom_mapping_number(atom_160_9,0).
is_atom(atom_160_10).
atom_number(molecule160,atom_160_10,10).
atom_coordinate_x(atom_160_10,6.9093).
atom_coordinate_y(atom_160_10,-2.6624).
atom_coordinate_z(atom_160_10,0.0000).
atom_symbol(atom_160_10,c).
mass_difference(atom_160_10,0).
charge(atom_160_10,0).
atom_atom_mapping_number(atom_160_10,0).
is_atom(atom_160_11).
atom_number(molecule160,atom_160_11,11).
atom_coordinate_x(atom_160_11,3.4546).
atom_coordinate_y(atom_160_11,-4.6522).
atom_coordinate_z(atom_160_11,0.0000).
atom_symbol(atom_160_11,c).
mass_difference(atom_160_11,0).
charge(atom_160_11,0).
atom_atom_mapping_number(atom_160_11,0).
is_atom(atom_160_12).
atom_number(molecule160,atom_160_12,12).
atom_coordinate_x(atom_160_12,2.3031).
atom_coordinate_y(atom_160_12,-3.9889).
atom_coordinate_z(atom_160_12,0.0000).
atom_symbol(atom_160_12,c).
mass_difference(atom_160_12,0).
charge(atom_160_12,0).
atom_atom_mapping_number(atom_160_12,0).
is_atom(atom_160_13).
atom_number(molecule160,atom_160_13,13).
atom_coordinate_x(atom_160_13,1.1515).
atom_coordinate_y(atom_160_13,-4.6522).
atom_coordinate_z(atom_160_13,0.0000).
atom_symbol(atom_160_13,c).
mass_difference(atom_160_13,0).
charge(atom_160_13,0).
atom_atom_mapping_number(atom_160_13,0).
is_atom(atom_160_14).
atom_number(molecule160,atom_160_14,14).
atom_coordinate_x(atom_160_14,1.1515).
atom_coordinate_y(atom_160_14,-5.9880).
atom_coordinate_z(atom_160_14,0.0000).
atom_symbol(atom_160_14,c).
mass_difference(atom_160_14,0).
charge(atom_160_14,0).
atom_atom_mapping_number(atom_160_14,0).
is_atom(atom_160_15).
atom_number(molecule160,atom_160_15,15).
atom_coordinate_x(atom_160_15,2.3031).
atom_coordinate_y(atom_160_15,-6.6513).
atom_coordinate_z(atom_160_15,0.0000).
atom_symbol(atom_160_15,c).
mass_difference(atom_160_15,0).
charge(atom_160_15,0).
atom_atom_mapping_number(atom_160_15,0).
is_atom(atom_160_16).
atom_number(molecule160,atom_160_16,16).
atom_coordinate_x(atom_160_16,3.4546).
atom_coordinate_y(atom_160_16,-5.9880).
atom_coordinate_z(atom_160_16,0.0000).
atom_symbol(atom_160_16,c).
mass_difference(atom_160_16,0).
charge(atom_160_16,0).
atom_atom_mapping_number(atom_160_16,0).
is_atom(atom_160_17).
atom_number(molecule160,atom_160_17,17).
atom_coordinate_x(atom_160_17,0.0000).
atom_coordinate_y(atom_160_17,-6.6513).
atom_coordinate_z(atom_160_17,0.0000).
atom_symbol(atom_160_17,o).
mass_difference(atom_160_17,0).
charge(atom_160_17,0).
atom_atom_mapping_number(atom_160_17,0).
is_atom(atom_160_18).
atom_number(molecule160,atom_160_18,18).
atom_coordinate_x(atom_160_18,8.0608).
atom_coordinate_y(atom_160_18,-4.6522).
atom_coordinate_z(atom_160_18,0.0000).
atom_symbol(atom_160_18,o).
mass_difference(atom_160_18,0).
charge(atom_160_18,0).
atom_atom_mapping_number(atom_160_18,0).
is_atom(atom_160_19).
atom_number(molecule160,atom_160_19,19).
atom_coordinate_x(atom_160_19,9.2124).
atom_coordinate_y(atom_160_19,0.0000).
atom_coordinate_z(atom_160_19,0.0000).
atom_symbol(atom_160_19,o).
mass_difference(atom_160_19,0).
charge(atom_160_19,0).
atom_atom_mapping_number(atom_160_19,0).
dsstox_rid(molecule160,22467).
dsstox_cid(molecule160,2467).
dsstox_generic_sid(molecule160,22467).
% const3ae3eab37b1588646cf51c4f6439db377d24751dfe84133b96cbf62a --> 160_NCTRER_v4b
dsstox_fileid(molecule160,const3ae3eab37b1588646cf51c4f6439db377d24751dfe84133b96cbf62a).
structure_formula(molecule160,c15h10o4).
structure_molecularweight(molecule160,254.2416).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule160,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule160,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule160,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const7b846f0bceb514167957d5cc8b242885f059b1a70a911f202e4de32a --> 4',6-dihydroxyflavone
testsubstance_chemicalname(molecule160,const7b846f0bceb514167957d5cc8b242885f059b1a70a911f202e4de32a).
% const54439056180e7c78792ae0930e3928e934d2e1458be1ab527922a7f5 --> 63046-09-3
testsubstance_casrn(molecule160,const54439056180e7c78792ae0930e3928e934d2e1458be1ab527922a7f5).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule160,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% conste8481bf53e32009c1c84a89e34a8a8734d7a8e2be9758bae2d845af6 --> 6-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
structure_chemicalname_iupac(molecule160,conste8481bf53e32009c1c84a89e34a8a8734d7a8e2be9758bae2d845af6).
% const80f8b737a1cab4f38d85498589601fdd7641cf7c652e3bf8dec4a031 --> O1C(=CC(C2=CC(=CC=C12)O)=O)C3=CC=C(O)C=C3
structure_smiles(molecule160,const80f8b737a1cab4f38d85498589601fdd7641cf7c652e3bf8dec4a031).
% const80f8b737a1cab4f38d85498589601fdd7641cf7c652e3bf8dec4a031 --> O1C(=CC(C2=CC(=CC=C12)O)=O)C3=CC=C(O)C=C3
structure_parent_smiles(molecule160,const80f8b737a1cab4f38d85498589601fdd7641cf7c652e3bf8dec4a031).
% const3e786a7176e9ad7661e95c67064006443d5216df7cf23e6163354613 --> InChI=1/C15H10O4/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8,16-17H
structure_inchi(molecule160,const3e786a7176e9ad7661e95c67064006443d5216df7cf23e6163354613).
% consta9f624e4c5bfc9ecf4261e0faf2d897460780c9d2e21590b542d7bab --> FFULTBKXWHYHFQ-UHFFFAOYAS
structure_inchikey(molecule160,consta9f624e4c5bfc9ecf4261e0faf2d897460780c9d2e21590b542d7bab).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule160,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule160,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule160,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule160,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule160,0.15135).
log_er_rba(molecule160,-0.82).
mean_er_rba_chemclass(molecule160,0.019).
f1_ring(molecule160,1).
f2_aromaticring(molecule160,1).
f3_phenolicring(molecule160,1).
f4_heteroatom(molecule160,0).
f5_phenol3nphenyl(molecule160,1).
f6_otherkeyfeatures(molecule160,0).
logp(molecule160,2.55).
number_of_atoms(molecule161,18).
number_of_bonds(molecule161,19).
number_of_atom_lists(molecule161,0).
has_binding_with(atom_161_1,atom_161_2).
first_bound_atom(bond3364,atom_161_1).
second_bound_atom(bond3364,atom_161_2).
double_bond(bond3364).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3364).
either_ring_or_chain_topology(bond3364).
unmarked(bond3364).
has_binding_with(atom_161_1,atom_161_11).
first_bound_atom(bond3365,atom_161_1).
second_bound_atom(bond3365,atom_161_11).
single_bond(bond3365).
non_stereo_bond(bond3365).
either_ring_or_chain_topology(bond3365).
unmarked(bond3365).
has_binding_with(atom_161_1,atom_161_18).
first_bound_atom(bond3366,atom_161_1).
second_bound_atom(bond3366,atom_161_18).
single_bond(bond3366).
non_stereo_bond(bond3366).
either_ring_or_chain_topology(bond3366).
unmarked(bond3366).
has_binding_with(atom_161_2,atom_161_3).
first_bound_atom(bond3367,atom_161_2).
second_bound_atom(bond3367,atom_161_3).
single_bond(bond3367).
non_stereo_bond(bond3367).
either_ring_or_chain_topology(bond3367).
unmarked(bond3367).
has_binding_with(atom_161_2,atom_161_10).
first_bound_atom(bond3368,atom_161_2).
second_bound_atom(bond3368,atom_161_10).
single_bond(bond3368).
non_stereo_bond(bond3368).
either_ring_or_chain_topology(bond3368).
unmarked(bond3368).
has_binding_with(atom_161_3,atom_161_4).
first_bound_atom(bond3369,atom_161_3).
second_bound_atom(bond3369,atom_161_4).
double_bond(bond3369).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3369).
either_ring_or_chain_topology(bond3369).
unmarked(bond3369).
has_binding_with(atom_161_3,atom_161_8).
first_bound_atom(bond3370,atom_161_3).
second_bound_atom(bond3370,atom_161_8).
single_bond(bond3370).
non_stereo_bond(bond3370).
either_ring_or_chain_topology(bond3370).
unmarked(bond3370).
has_binding_with(atom_161_4,atom_161_5).
first_bound_atom(bond3371,atom_161_4).
second_bound_atom(bond3371,atom_161_5).
single_bond(bond3371).
non_stereo_bond(bond3371).
either_ring_or_chain_topology(bond3371).
unmarked(bond3371).
has_binding_with(atom_161_5,atom_161_6).
first_bound_atom(bond3372,atom_161_5).
second_bound_atom(bond3372,atom_161_6).
double_bond(bond3372).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3372).
either_ring_or_chain_topology(bond3372).
unmarked(bond3372).
has_binding_with(atom_161_6,atom_161_7).
first_bound_atom(bond3373,atom_161_6).
second_bound_atom(bond3373,atom_161_7).
single_bond(bond3373).
non_stereo_bond(bond3373).
either_ring_or_chain_topology(bond3373).
unmarked(bond3373).
has_binding_with(atom_161_6,atom_161_9).
first_bound_atom(bond3374,atom_161_6).
second_bound_atom(bond3374,atom_161_9).
single_bond(bond3374).
non_stereo_bond(bond3374).
either_ring_or_chain_topology(bond3374).
unmarked(bond3374).
has_binding_with(atom_161_7,atom_161_8).
first_bound_atom(bond3375,atom_161_7).
second_bound_atom(bond3375,atom_161_8).
double_bond(bond3375).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3375).
either_ring_or_chain_topology(bond3375).
unmarked(bond3375).
has_binding_with(atom_161_11,atom_161_12).
first_bound_atom(bond3376,atom_161_11).
second_bound_atom(bond3376,atom_161_12).
single_bond(bond3376).
non_stereo_bond(bond3376).
either_ring_or_chain_topology(bond3376).
unmarked(bond3376).
has_binding_with(atom_161_11,atom_161_16).
first_bound_atom(bond3377,atom_161_11).
second_bound_atom(bond3377,atom_161_16).
double_bond(bond3377).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3377).
either_ring_or_chain_topology(bond3377).
unmarked(bond3377).
has_binding_with(atom_161_12,atom_161_13).
first_bound_atom(bond3378,atom_161_12).
second_bound_atom(bond3378,atom_161_13).
double_bond(bond3378).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3378).
either_ring_or_chain_topology(bond3378).
unmarked(bond3378).
has_binding_with(atom_161_13,atom_161_14).
first_bound_atom(bond3379,atom_161_13).
second_bound_atom(bond3379,atom_161_14).
single_bond(bond3379).
non_stereo_bond(bond3379).
either_ring_or_chain_topology(bond3379).
unmarked(bond3379).
has_binding_with(atom_161_14,atom_161_15).
first_bound_atom(bond3380,atom_161_14).
second_bound_atom(bond3380,atom_161_15).
double_bond(bond3380).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3380).
either_ring_or_chain_topology(bond3380).
unmarked(bond3380).
has_binding_with(atom_161_14,atom_161_17).
first_bound_atom(bond3381,atom_161_14).
second_bound_atom(bond3381,atom_161_17).
single_bond(bond3381).
non_stereo_bond(bond3381).
either_ring_or_chain_topology(bond3381).
unmarked(bond3381).
has_binding_with(atom_161_15,atom_161_16).
first_bound_atom(bond3382,atom_161_15).
second_bound_atom(bond3382,atom_161_16).
single_bond(bond3382).
non_stereo_bond(bond3382).
either_ring_or_chain_topology(bond3382).
unmarked(bond3382).
is_atom(atom_161_1).
atom_number(molecule161,atom_161_1,1).
atom_coordinate_x(atom_161_1,6.2352).
atom_coordinate_y(atom_161_1,-2.2736).
atom_coordinate_z(atom_161_1,0.0000).
atom_symbol(atom_161_1,c).
mass_difference(atom_161_1,0).
charge(atom_161_1,0).
atom_atom_mapping_number(atom_161_1,0).
is_atom(atom_161_2).
atom_number(molecule161,atom_161_2,2).
atom_coordinate_x(atom_161_2,5.5807).
atom_coordinate_y(atom_161_2,-1.1368).
atom_coordinate_z(atom_161_2,0.0000).
atom_symbol(atom_161_2,c).
mass_difference(atom_161_2,0).
charge(atom_161_2,0).
atom_atom_mapping_number(atom_161_2,0).
is_atom(atom_161_3).
atom_number(molecule161,atom_161_3,3).
atom_coordinate_x(atom_161_3,3.9386).
atom_coordinate_y(atom_161_3,-1.1483).
atom_coordinate_z(atom_161_3,0.0000).
atom_symbol(atom_161_3,c).
mass_difference(atom_161_3,0).
charge(atom_161_3,0).
atom_atom_mapping_number(atom_161_3,0).
is_atom(atom_161_4).
atom_number(molecule161,atom_161_4,4).
atom_coordinate_x(atom_161_4,3.2956).
atom_coordinate_y(atom_161_4,-2.2851).
atom_coordinate_z(atom_161_4,0.0000).
atom_symbol(atom_161_4,c).
mass_difference(atom_161_4,0).
charge(atom_161_4,0).
atom_atom_mapping_number(atom_161_4,0).
is_atom(atom_161_5).
atom_number(molecule161,atom_161_5,5).
atom_coordinate_x(atom_161_5,1.9751).
atom_coordinate_y(atom_161_5,-2.3081).
atom_coordinate_z(atom_161_5,0.0000).
atom_symbol(atom_161_5,c).
mass_difference(atom_161_5,0).
charge(atom_161_5,0).
atom_atom_mapping_number(atom_161_5,0).
is_atom(atom_161_6).
atom_number(molecule161,atom_161_6,6).
atom_coordinate_x(atom_161_6,1.3090).
atom_coordinate_y(atom_161_6,-1.1713).
atom_coordinate_z(atom_161_6,0.0000).
atom_symbol(atom_161_6,c).
mass_difference(atom_161_6,0).
charge(atom_161_6,0).
atom_atom_mapping_number(atom_161_6,0).
is_atom(atom_161_7).
atom_number(molecule161,atom_161_7,7).
atom_coordinate_x(atom_161_7,1.9521).
atom_coordinate_y(atom_161_7,-0.0344).
atom_coordinate_z(atom_161_7,0.0000).
atom_symbol(atom_161_7,c).
mass_difference(atom_161_7,0).
charge(atom_161_7,0).
atom_atom_mapping_number(atom_161_7,0).
is_atom(atom_161_8).
atom_number(molecule161,atom_161_8,8).
atom_coordinate_x(atom_161_8,3.2726).
atom_coordinate_y(atom_161_8,-0.0115).
atom_coordinate_z(atom_161_8,0.0000).
atom_symbol(atom_161_8,c).
mass_difference(atom_161_8,0).
charge(atom_161_8,0).
atom_atom_mapping_number(atom_161_8,0).
is_atom(atom_161_9).
atom_number(molecule161,atom_161_9,9).
atom_coordinate_x(atom_161_9,0.0000).
atom_coordinate_y(atom_161_9,-1.1827).
atom_coordinate_z(atom_161_9,0.0000).
atom_symbol(atom_161_9,o).
mass_difference(atom_161_9,0).
charge(atom_161_9,0).
atom_atom_mapping_number(atom_161_9,0).
is_atom(atom_161_10).
atom_number(molecule161,atom_161_10,10).
atom_coordinate_x(atom_161_10,6.2352).
atom_coordinate_y(atom_161_10,0.0000).
atom_coordinate_z(atom_161_10,0.0000).
atom_symbol(atom_161_10,c).
mass_difference(atom_161_10,0).
charge(atom_161_10,0).
atom_atom_mapping_number(atom_161_10,0).
is_atom(atom_161_11).
atom_number(molecule161,atom_161_11,11).
atom_coordinate_x(atom_161_11,7.5442).
atom_coordinate_y(atom_161_11,-2.2736).
atom_coordinate_z(atom_161_11,0.0000).
atom_symbol(atom_161_11,c).
mass_difference(atom_161_11,0).
charge(atom_161_11,0).
atom_atom_mapping_number(atom_161_11,0).
is_atom(atom_161_12).
atom_number(molecule161,atom_161_12,12).
atom_coordinate_x(atom_161_12,8.1988).
atom_coordinate_y(atom_161_12,-1.1368).
atom_coordinate_z(atom_161_12,0.0000).
atom_symbol(atom_161_12,c).
mass_difference(atom_161_12,0).
charge(atom_161_12,0).
atom_atom_mapping_number(atom_161_12,0).
is_atom(atom_161_13).
atom_number(molecule161,atom_161_13,13).
atom_coordinate_x(atom_161_13,9.5078).
atom_coordinate_y(atom_161_13,-1.1253).
atom_coordinate_z(atom_161_13,0.0000).
atom_symbol(atom_161_13,c).
mass_difference(atom_161_13,0).
charge(atom_161_13,0).
atom_atom_mapping_number(atom_161_13,0).
is_atom(atom_161_14).
atom_number(molecule161,atom_161_14,14).
atom_coordinate_x(atom_161_14,10.1738).
atom_coordinate_y(atom_161_14,-2.2621).
atom_coordinate_z(atom_161_14,0.0000).
atom_symbol(atom_161_14,c).
mass_difference(atom_161_14,0).
charge(atom_161_14,0).
atom_atom_mapping_number(atom_161_14,0).
is_atom(atom_161_15).
atom_number(molecule161,atom_161_15,15).
atom_coordinate_x(atom_161_15,9.5193).
atom_coordinate_y(atom_161_15,-3.3989).
atom_coordinate_z(atom_161_15,0.0000).
atom_symbol(atom_161_15,c).
mass_difference(atom_161_15,0).
charge(atom_161_15,0).
atom_atom_mapping_number(atom_161_15,0).
is_atom(atom_161_16).
atom_number(molecule161,atom_161_16,16).
atom_coordinate_x(atom_161_16,8.2102).
atom_coordinate_y(atom_161_16,-3.4104).
atom_coordinate_z(atom_161_16,0.0000).
atom_symbol(atom_161_16,c).
mass_difference(atom_161_16,0).
charge(atom_161_16,0).
atom_atom_mapping_number(atom_161_16,0).
is_atom(atom_161_17).
atom_number(molecule161,atom_161_17,17).
atom_coordinate_x(atom_161_17,11.4829).
atom_coordinate_y(atom_161_17,-2.2621).
atom_coordinate_z(atom_161_17,0.0000).
atom_symbol(atom_161_17,o).
mass_difference(atom_161_17,0).
charge(atom_161_17,0).
atom_atom_mapping_number(atom_161_17,0).
is_atom(atom_161_18).
atom_number(molecule161,atom_161_18,18).
atom_coordinate_x(atom_161_18,5.5807).
atom_coordinate_y(atom_161_18,-3.4104).
atom_coordinate_z(atom_161_18,0.0000).
atom_symbol(atom_161_18,c).
mass_difference(atom_161_18,0).
charge(atom_161_18,0).
atom_atom_mapping_number(atom_161_18,0).
dsstox_rid(molecule161,22468).
dsstox_cid(molecule161,2468).
dsstox_generic_sid(molecule161,22468).
% const6aaf1d96adb066f119a2ad50a1b8655d0e90b62bbca927df3661d199 --> 161_NCTRER_v4b
dsstox_fileid(molecule161,const6aaf1d96adb066f119a2ad50a1b8655d0e90b62bbca927df3661d199).
structure_formula(molecule161,c16h16o2).
structure_molecularweight(molecule161,240.297).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule161,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule161,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule161,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule161,dimethylstilbestrol).
% const7c1d907921c17c72afcba0125964b1557c43d5e30019b01c4669bf80 --> 552-80-7
testsubstance_casrn(molecule161,const7c1d907921c17c72afcba0125964b1557c43d5e30019b01c4669bf80).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule161,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule161,stereochem).
% const82a7b61ef4e86143cfd09b330305b38234c7c8a99925287146ccae2b --> 4,4'-(2E)-but-2-ene-2,3-diyldiphenol
structure_chemicalname_iupac(molecule161,const82a7b61ef4e86143cfd09b330305b38234c7c8a99925287146ccae2b).
% constdcd4f17dfe7ab1ad215a2a1c2182d8d743665e993ab6ef2736e24de4 --> C(=C(/C1=CC=C(C=C1)O)C)(/C2C=CC(=CC=2)O)C
structure_smiles(molecule161,constdcd4f17dfe7ab1ad215a2a1c2182d8d743665e993ab6ef2736e24de4).
% constdcd4f17dfe7ab1ad215a2a1c2182d8d743665e993ab6ef2736e24de4 --> C(=C(/C1=CC=C(C=C1)O)C)(/C2C=CC(=CC=2)O)C
structure_parent_smiles(molecule161,constdcd4f17dfe7ab1ad215a2a1c2182d8d743665e993ab6ef2736e24de4).
% constafd7030fd7664b2e2efc0b18fed098ac94bd4961c1ac9f7c13798f47 --> InChI=1/C16H16O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-10,17-18H,1-2H3/b12-11+
structure_inchi(molecule161,constafd7030fd7664b2e2efc0b18fed098ac94bd4961c1ac9f7c13798f47).
% const2102d58aab010c6a9a25a89b261a888b0c96dbe56488ad786ac81842 --> XPINIPXARSNZDM-VAWYXSNFBV
structure_inchikey(molecule161,const2102d58aab010c6a9a25a89b261a888b0c96dbe56488ad786ac81842).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule161,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule161,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule161,rat).
% constdf400b65458c2e8941619799100fadf1fcd0c15316af4ee19a07caad --> DES Derivatives
chemclass_erb(molecule161,constdf400b65458c2e8941619799100fadf1fcd0c15316af4ee19a07caad).
er_rba(molecule161,14.45).
log_er_rba(molecule161,1.16).
mean_er_rba_chemclass(molecule161,2.14).
f1_ring(molecule161,1).
f2_aromaticring(molecule161,1).
f3_phenolicring(molecule161,1).
f4_heteroatom(molecule161,0).
f5_phenol3nphenyl(molecule161,1).
f6_otherkeyfeatures(molecule161,0).
logp(molecule161,4.66).
number_of_atoms(molecule162,21).
number_of_bonds(molecule162,22).
number_of_atom_lists(molecule162,0).
has_binding_with(atom_162_1,atom_162_2).
first_bound_atom(bond3383,atom_162_1).
second_bound_atom(bond3383,atom_162_2).
double_bond(bond3383).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3383).
either_ring_or_chain_topology(bond3383).
unmarked(bond3383).
has_binding_with(atom_162_1,atom_162_13).
first_bound_atom(bond3384,atom_162_1).
second_bound_atom(bond3384,atom_162_13).
single_bond(bond3384).
non_stereo_bond(bond3384).
either_ring_or_chain_topology(bond3384).
unmarked(bond3384).
has_binding_with(atom_162_1,atom_162_20).
first_bound_atom(bond3385,atom_162_1).
second_bound_atom(bond3385,atom_162_20).
single_bond(bond3385).
non_stereo_bond(bond3385).
either_ring_or_chain_topology(bond3385).
unmarked(bond3385).
has_binding_with(atom_162_2,atom_162_3).
first_bound_atom(bond3386,atom_162_2).
second_bound_atom(bond3386,atom_162_3).
single_bond(bond3386).
non_stereo_bond(bond3386).
either_ring_or_chain_topology(bond3386).
unmarked(bond3386).
has_binding_with(atom_162_2,atom_162_11).
first_bound_atom(bond3387,atom_162_2).
second_bound_atom(bond3387,atom_162_11).
single_bond(bond3387).
non_stereo_bond(bond3387).
either_ring_or_chain_topology(bond3387).
unmarked(bond3387).
has_binding_with(atom_162_3,atom_162_4).
first_bound_atom(bond3388,atom_162_3).
second_bound_atom(bond3388,atom_162_4).
double_bond(bond3388).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3388).
either_ring_or_chain_topology(bond3388).
unmarked(bond3388).
has_binding_with(atom_162_3,atom_162_8).
first_bound_atom(bond3389,atom_162_3).
second_bound_atom(bond3389,atom_162_8).
single_bond(bond3389).
non_stereo_bond(bond3389).
either_ring_or_chain_topology(bond3389).
unmarked(bond3389).
has_binding_with(atom_162_4,atom_162_5).
first_bound_atom(bond3390,atom_162_4).
second_bound_atom(bond3390,atom_162_5).
single_bond(bond3390).
non_stereo_bond(bond3390).
either_ring_or_chain_topology(bond3390).
unmarked(bond3390).
has_binding_with(atom_162_5,atom_162_6).
first_bound_atom(bond3391,atom_162_5).
second_bound_atom(bond3391,atom_162_6).
double_bond(bond3391).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3391).
either_ring_or_chain_topology(bond3391).
unmarked(bond3391).
has_binding_with(atom_162_6,atom_162_7).
first_bound_atom(bond3392,atom_162_6).
second_bound_atom(bond3392,atom_162_7).
single_bond(bond3392).
non_stereo_bond(bond3392).
either_ring_or_chain_topology(bond3392).
unmarked(bond3392).
has_binding_with(atom_162_6,atom_162_9).
first_bound_atom(bond3393,atom_162_6).
second_bound_atom(bond3393,atom_162_9).
single_bond(bond3393).
non_stereo_bond(bond3393).
either_ring_or_chain_topology(bond3393).
unmarked(bond3393).
has_binding_with(atom_162_7,atom_162_8).
first_bound_atom(bond3394,atom_162_7).
second_bound_atom(bond3394,atom_162_8).
double_bond(bond3394).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3394).
either_ring_or_chain_topology(bond3394).
unmarked(bond3394).
has_binding_with(atom_162_9,atom_162_10).
first_bound_atom(bond3395,atom_162_9).
second_bound_atom(bond3395,atom_162_10).
single_bond(bond3395).
non_stereo_bond(bond3395).
either_ring_or_chain_topology(bond3395).
unmarked(bond3395).
has_binding_with(atom_162_11,atom_162_12).
first_bound_atom(bond3396,atom_162_11).
second_bound_atom(bond3396,atom_162_12).
single_bond(bond3396).
non_stereo_bond(bond3396).
either_ring_or_chain_topology(bond3396).
unmarked(bond3396).
has_binding_with(atom_162_13,atom_162_14).
first_bound_atom(bond3397,atom_162_13).
second_bound_atom(bond3397,atom_162_14).
single_bond(bond3397).
non_stereo_bond(bond3397).
either_ring_or_chain_topology(bond3397).
unmarked(bond3397).
has_binding_with(atom_162_13,atom_162_18).
first_bound_atom(bond3398,atom_162_13).
second_bound_atom(bond3398,atom_162_18).
double_bond(bond3398).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3398).
either_ring_or_chain_topology(bond3398).
unmarked(bond3398).
has_binding_with(atom_162_14,atom_162_15).
first_bound_atom(bond3399,atom_162_14).
second_bound_atom(bond3399,atom_162_15).
double_bond(bond3399).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3399).
either_ring_or_chain_topology(bond3399).
unmarked(bond3399).
has_binding_with(atom_162_15,atom_162_16).
first_bound_atom(bond3400,atom_162_15).
second_bound_atom(bond3400,atom_162_16).
single_bond(bond3400).
non_stereo_bond(bond3400).
either_ring_or_chain_topology(bond3400).
unmarked(bond3400).
has_binding_with(atom_162_16,atom_162_17).
first_bound_atom(bond3401,atom_162_16).
second_bound_atom(bond3401,atom_162_17).
double_bond(bond3401).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3401).
either_ring_or_chain_topology(bond3401).
unmarked(bond3401).
has_binding_with(atom_162_16,atom_162_19).
first_bound_atom(bond3402,atom_162_16).
second_bound_atom(bond3402,atom_162_19).
single_bond(bond3402).
non_stereo_bond(bond3402).
either_ring_or_chain_topology(bond3402).
unmarked(bond3402).
has_binding_with(atom_162_17,atom_162_18).
first_bound_atom(bond3403,atom_162_17).
second_bound_atom(bond3403,atom_162_18).
single_bond(bond3403).
non_stereo_bond(bond3403).
either_ring_or_chain_topology(bond3403).
unmarked(bond3403).
has_binding_with(atom_162_20,atom_162_21).
first_bound_atom(bond3404,atom_162_20).
second_bound_atom(bond3404,atom_162_21).
single_bond(bond3404).
non_stereo_bond(bond3404).
either_ring_or_chain_topology(bond3404).
unmarked(bond3404).
is_atom(atom_162_1).
atom_number(molecule162,atom_162_1,1).
atom_coordinate_x(atom_162_1,6.8008).
atom_coordinate_y(atom_162_1,-3.4728).
atom_coordinate_z(atom_162_1,0.0000).
atom_symbol(atom_162_1,c).
mass_difference(atom_162_1,0).
charge(atom_162_1,0).
atom_atom_mapping_number(atom_162_1,0).
is_atom(atom_162_2).
atom_number(molecule162,atom_162_2,2).
atom_coordinate_x(atom_162_2,6.1738).
atom_coordinate_y(atom_162_2,-2.3393).
atom_coordinate_z(atom_162_2,0.0000).
atom_symbol(atom_162_2,c).
mass_difference(atom_162_2,0).
charge(atom_162_2,0).
atom_atom_mapping_number(atom_162_2,0).
is_atom(atom_162_3).
atom_number(molecule162,atom_162_3,3).
atom_coordinate_x(atom_162_3,4.5459).
atom_coordinate_y(atom_162_3,-2.3393).
atom_coordinate_z(atom_162_3,0.0000).
atom_symbol(atom_162_3,c).
mass_difference(atom_162_3,0).
charge(atom_162_3,0).
atom_atom_mapping_number(atom_162_3,0).
is_atom(atom_162_4).
atom_number(molecule162,atom_162_4,4).
atom_coordinate_x(atom_162_4,3.8948).
atom_coordinate_y(atom_162_4,-3.4607).
atom_coordinate_z(atom_162_4,0.0000).
atom_symbol(atom_162_4,c).
mass_difference(atom_162_4,0).
charge(atom_162_4,0).
atom_atom_mapping_number(atom_162_4,0).
is_atom(atom_162_5).
atom_number(molecule162,atom_162_5,5).
atom_coordinate_x(atom_162_5,2.5925).
atom_coordinate_y(atom_162_5,-3.4728).
atom_coordinate_z(atom_162_5,0.0000).
atom_symbol(atom_162_5,c).
mass_difference(atom_162_5,0).
charge(atom_162_5,0).
atom_atom_mapping_number(atom_162_5,0).
is_atom(atom_162_6).
atom_number(molecule162,atom_162_6,6).
atom_coordinate_x(atom_162_6,1.9534).
atom_coordinate_y(atom_162_6,-2.3393).
atom_coordinate_z(atom_162_6,0.0000).
atom_symbol(atom_162_6,c).
mass_difference(atom_162_6,0).
charge(atom_162_6,0).
atom_atom_mapping_number(atom_162_6,0).
is_atom(atom_162_7).
atom_number(molecule162,atom_162_7,7).
atom_coordinate_x(atom_162_7,2.5925).
atom_coordinate_y(atom_162_7,-1.2179).
atom_coordinate_z(atom_162_7,0.0000).
atom_symbol(atom_162_7,c).
mass_difference(atom_162_7,0).
charge(atom_162_7,0).
atom_atom_mapping_number(atom_162_7,0).
is_atom(atom_162_8).
atom_number(molecule162,atom_162_8,8).
atom_coordinate_x(atom_162_8,3.8948).
atom_coordinate_y(atom_162_8,-1.2179).
atom_coordinate_z(atom_162_8,0.0000).
atom_symbol(atom_162_8,c).
mass_difference(atom_162_8,0).
charge(atom_162_8,0).
atom_atom_mapping_number(atom_162_8,0).
is_atom(atom_162_9).
atom_number(molecule162,atom_162_9,9).
atom_coordinate_x(atom_162_9,0.6511).
atom_coordinate_y(atom_162_9,-2.3393).
atom_coordinate_z(atom_162_9,0.0000).
atom_symbol(atom_162_9,o).
mass_difference(atom_162_9,0).
charge(atom_162_9,0).
atom_atom_mapping_number(atom_162_9,0).
is_atom(atom_162_10).
atom_number(molecule162,atom_162_10,10).
atom_coordinate_x(atom_162_10,0.0000).
atom_coordinate_y(atom_162_10,-1.2179).
atom_coordinate_z(atom_162_10,0.0000).
atom_symbol(atom_162_10,c).
mass_difference(atom_162_10,0).
charge(atom_162_10,0).
atom_atom_mapping_number(atom_162_10,0).
is_atom(atom_162_11).
atom_number(molecule162,atom_162_11,11).
atom_coordinate_x(atom_162_11,6.8491).
atom_coordinate_y(atom_162_11,-0.9164).
atom_coordinate_z(atom_162_11,0.0000).
atom_symbol(atom_162_11,c).
mass_difference(atom_162_11,0).
charge(atom_162_11,0).
atom_atom_mapping_number(atom_162_11,0).
is_atom(atom_162_12).
atom_number(molecule162,atom_162_12,12).
atom_coordinate_x(atom_162_12,5.9326).
atom_coordinate_y(atom_162_12,0.0000).
atom_coordinate_z(atom_162_12,0.0000).
atom_symbol(atom_162_12,c).
mass_difference(atom_162_12,0).
charge(atom_162_12,0).
atom_atom_mapping_number(atom_162_12,0).
is_atom(atom_162_13).
atom_number(molecule162,atom_162_13,13).
atom_coordinate_x(atom_162_13,8.1634).
atom_coordinate_y(atom_162_13,-3.4728).
atom_coordinate_z(atom_162_13,0.0000).
atom_symbol(atom_162_13,c).
mass_difference(atom_162_13,0).
charge(atom_162_13,0).
atom_atom_mapping_number(atom_162_13,0).
is_atom(atom_162_14).
atom_number(molecule162,atom_162_14,14).
atom_coordinate_x(atom_162_14,8.8266).
atom_coordinate_y(atom_162_14,-2.3513).
atom_coordinate_z(atom_162_14,0.0000).
atom_symbol(atom_162_14,c).
mass_difference(atom_162_14,0).
charge(atom_162_14,0).
atom_atom_mapping_number(atom_162_14,0).
is_atom(atom_162_15).
atom_number(molecule162,atom_162_15,15).
atom_coordinate_x(atom_162_15,10.1289).
atom_coordinate_y(atom_162_15,-2.3755).
atom_coordinate_z(atom_162_15,0.0000).
atom_symbol(atom_162_15,c).
mass_difference(atom_162_15,0).
charge(atom_162_15,0).
atom_atom_mapping_number(atom_162_15,0).
is_atom(atom_162_16).
atom_number(molecule162,atom_162_16,16).
atom_coordinate_x(atom_162_16,10.7559).
atom_coordinate_y(atom_162_16,-3.5089).
atom_coordinate_z(atom_162_16,0.0000).
atom_symbol(atom_162_16,c).
mass_difference(atom_162_16,0).
charge(atom_162_16,0).
atom_atom_mapping_number(atom_162_16,0).
is_atom(atom_162_17).
atom_number(molecule162,atom_162_17,17).
atom_coordinate_x(atom_162_17,10.0927).
atom_coordinate_y(atom_162_17,-4.6303).
atom_coordinate_z(atom_162_17,0.0000).
atom_symbol(atom_162_17,c).
mass_difference(atom_162_17,0).
charge(atom_162_17,0).
atom_atom_mapping_number(atom_162_17,0).
is_atom(atom_162_18).
atom_number(molecule162,atom_162_18,18).
atom_coordinate_x(atom_162_18,8.7904).
atom_coordinate_y(atom_162_18,-4.6062).
atom_coordinate_z(atom_162_18,0.0000).
atom_symbol(atom_162_18,c).
mass_difference(atom_162_18,0).
charge(atom_162_18,0).
atom_atom_mapping_number(atom_162_18,0).
is_atom(atom_162_19).
atom_number(molecule162,atom_162_19,19).
atom_coordinate_x(atom_162_19,12.0582).
atom_coordinate_y(atom_162_19,-3.5330).
atom_coordinate_z(atom_162_19,0.0000).
atom_symbol(atom_162_19,o).
mass_difference(atom_162_19,0).
charge(atom_162_19,0).
atom_atom_mapping_number(atom_162_19,0).
is_atom(atom_162_20).
atom_number(molecule162,atom_162_20,20).
atom_coordinate_x(atom_162_20,6.1256).
atom_coordinate_y(atom_162_20,-4.5942).
atom_coordinate_z(atom_162_20,0.0000).
atom_symbol(atom_162_20,c).
mass_difference(atom_162_20,0).
charge(atom_162_20,0).
atom_atom_mapping_number(atom_162_20,0).
is_atom(atom_162_21).
atom_number(molecule162,atom_162_21,21).
atom_coordinate_x(atom_162_21,6.7646).
atom_coordinate_y(atom_162_21,-5.7276).
atom_coordinate_z(atom_162_21,0.0000).
atom_symbol(atom_162_21,c).
mass_difference(atom_162_21,0).
charge(atom_162_21,0).
atom_atom_mapping_number(atom_162_21,0).
dsstox_rid(molecule162,22469).
dsstox_cid(molecule162,2469).
dsstox_generic_sid(molecule162,22469).
% const3da434729948c2824859d189b30904f2dc4bb2467889880b564dfcca --> 162_NCTRER_v4b
dsstox_fileid(molecule162,const3da434729948c2824859d189b30904f2dc4bb2467889880b564dfcca).
structure_formula(molecule162,c19h22o2).
structure_molecularweight(molecule162,282.3816).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule162,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule162,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule162,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const1b3045678a87c24388a0233f0cc3c3e20ee8f2cc756ce02b3656bed7 --> diethylstilbestrol monomethyl ether
testsubstance_chemicalname(molecule162,const1b3045678a87c24388a0233f0cc3c3e20ee8f2cc756ce02b3656bed7).
% const787fb40c7564d3697b507bba054ff8c4883c3d2da3be01c6c9d5df30 --> 18839-90-2
testsubstance_casrn(molecule162,const787fb40c7564d3697b507bba054ff8c4883c3d2da3be01c6c9d5df30).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule162,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule162,stereochem).
% constfdcc96aef3128c8e5d8350bfde17b30252534638961f9a44c9252444 --> 4-[(1E)-1-ethyl-2-(4-methoxyphenyl)but-1-en-1-yl]phenol
structure_chemicalname_iupac(molecule162,constfdcc96aef3128c8e5d8350bfde17b30252534638961f9a44c9252444).
% const1a88267b60697a4cb4313d34baf4020042e62bf8b52b717978f58a38 --> C(=C(/C1=CC=C(C=C1)OC)CC)(/C2C=CC(=CC=2)O)CC
structure_smiles(molecule162,const1a88267b60697a4cb4313d34baf4020042e62bf8b52b717978f58a38).
% const1a88267b60697a4cb4313d34baf4020042e62bf8b52b717978f58a38 --> C(=C(/C1=CC=C(C=C1)OC)CC)(/C2C=CC(=CC=2)O)CC
structure_parent_smiles(molecule162,const1a88267b60697a4cb4313d34baf4020042e62bf8b52b717978f58a38).
% const6423f2dd3494c9090dd998efaf30d9fc08b3b859637b4f755fabec64 --> InChI=1/C19H22O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,20H,4-5H2,1-3H3/b19-18+
structure_inchi(molecule162,const6423f2dd3494c9090dd998efaf30d9fc08b3b859637b4f755fabec64).
% const24902fccd5eeeeb8b7fff1ff2deae07e3aabb855bf33298f30fe2359 --> CKMDPZMWUZDKAI-VHEBQXMUBT
structure_inchikey(molecule162,const24902fccd5eeeeb8b7fff1ff2deae07e3aabb855bf33298f30fe2359).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule162,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule162,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule162,rat).
% constdf400b65458c2e8941619799100fadf1fcd0c15316af4ee19a07caad --> DES Derivatives
chemclass_erb(molecule162,constdf400b65458c2e8941619799100fadf1fcd0c15316af4ee19a07caad).
er_rba(molecule162,20.42).
log_er_rba(molecule162,1.31).
mean_er_rba_chemclass(molecule162,2.14).
f1_ring(molecule162,1).
f2_aromaticring(molecule162,1).
f3_phenolicring(molecule162,1).
f4_heteroatom(molecule162,0).
f5_phenol3nphenyl(molecule162,1).
f6_otherkeyfeatures(molecule162,0).
logp(molecule162,6.2).
number_of_atoms(molecule163,22).
number_of_bonds(molecule163,25).
number_of_atom_lists(molecule163,0).
has_binding_with(atom_163_1,atom_163_2).
first_bound_atom(bond3405,atom_163_1).
second_bound_atom(bond3405,atom_163_2).
single_bond(bond3405).
non_stereo_bond(bond3405).
either_ring_or_chain_topology(bond3405).
unmarked(bond3405).
has_binding_with(atom_163_1,atom_163_10).
first_bound_atom(bond3406,atom_163_1).
second_bound_atom(bond3406,atom_163_10).
single_bond(bond3406).
non_stereo_bond(bond3406).
either_ring_or_chain_topology(bond3406).
unmarked(bond3406).
has_binding_with(atom_163_1,atom_163_17).
first_bound_atom(bond3407,atom_163_1).
second_bound_atom(bond3407,atom_163_17).
single_bond(bond3407).
non_stereo_bond(bond3407).
either_ring_or_chain_topology(bond3407).
unmarked(bond3407).
has_binding_with(atom_163_1,atom_163_19).
first_bound_atom(bond3408,atom_163_1).
second_bound_atom(bond3408,atom_163_19).
single_bond(bond3408).
single_bond_up_stereochemistry(bond3408).
either_ring_or_chain_topology(bond3408).
unmarked(bond3408).
has_binding_with(atom_163_2,atom_163_3).
first_bound_atom(bond3409,atom_163_2).
second_bound_atom(bond3409,atom_163_3).
single_bond(bond3409).
non_stereo_bond(bond3409).
either_ring_or_chain_topology(bond3409).
unmarked(bond3409).
has_binding_with(atom_163_2,atom_163_15).
first_bound_atom(bond3410,atom_163_2).
second_bound_atom(bond3410,atom_163_15).
single_bond(bond3410).
non_stereo_bond(bond3410).
either_ring_or_chain_topology(bond3410).
unmarked(bond3410).
has_binding_with(atom_163_2,atom_163_22).
first_bound_atom(bond3411,atom_163_2).
second_bound_atom(bond3411,atom_163_22).
single_bond(bond3411).
single_bond_down_stereochemistry(bond3411).
either_ring_or_chain_topology(bond3411).
unmarked(bond3411).
has_binding_with(atom_163_3,atom_163_4).
first_bound_atom(bond3412,atom_163_3).
second_bound_atom(bond3412,atom_163_4).
single_bond(bond3412).
non_stereo_bond(bond3412).
either_ring_or_chain_topology(bond3412).
unmarked(bond3412).
has_binding_with(atom_163_3,atom_163_8).
first_bound_atom(bond3413,atom_163_3).
second_bound_atom(bond3413,atom_163_8).
single_bond(bond3413).
non_stereo_bond(bond3413).
either_ring_or_chain_topology(bond3413).
unmarked(bond3413).
has_binding_with(atom_163_3,atom_163_20).
first_bound_atom(bond3414,atom_163_3).
second_bound_atom(bond3414,atom_163_20).
single_bond(bond3414).
single_bond_up_stereochemistry(bond3414).
either_ring_or_chain_topology(bond3414).
unmarked(bond3414).
has_binding_with(atom_163_4,atom_163_5).
first_bound_atom(bond3415,atom_163_4).
second_bound_atom(bond3415,atom_163_5).
single_bond(bond3415).
non_stereo_bond(bond3415).
either_ring_or_chain_topology(bond3415).
unmarked(bond3415).
has_binding_with(atom_163_5,atom_163_6).
first_bound_atom(bond3416,atom_163_5).
second_bound_atom(bond3416,atom_163_6).
single_bond(bond3416).
non_stereo_bond(bond3416).
either_ring_or_chain_topology(bond3416).
unmarked(bond3416).
has_binding_with(atom_163_6,atom_163_7).
first_bound_atom(bond3417,atom_163_6).
second_bound_atom(bond3417,atom_163_7).
double_bond(bond3417).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3417).
either_ring_or_chain_topology(bond3417).
unmarked(bond3417).
has_binding_with(atom_163_6,atom_163_14).
first_bound_atom(bond3418,atom_163_6).
second_bound_atom(bond3418,atom_163_14).
single_bond(bond3418).
non_stereo_bond(bond3418).
either_ring_or_chain_topology(bond3418).
unmarked(bond3418).
has_binding_with(atom_163_7,atom_163_8).
first_bound_atom(bond3419,atom_163_7).
second_bound_atom(bond3419,atom_163_8).
single_bond(bond3419).
non_stereo_bond(bond3419).
either_ring_or_chain_topology(bond3419).
unmarked(bond3419).
has_binding_with(atom_163_7,atom_163_11).
first_bound_atom(bond3420,atom_163_7).
second_bound_atom(bond3420,atom_163_11).
single_bond(bond3420).
non_stereo_bond(bond3420).
either_ring_or_chain_topology(bond3420).
unmarked(bond3420).
has_binding_with(atom_163_8,atom_163_9).
first_bound_atom(bond3421,atom_163_8).
second_bound_atom(bond3421,atom_163_9).
single_bond(bond3421).
non_stereo_bond(bond3421).
either_ring_or_chain_topology(bond3421).
unmarked(bond3421).
has_binding_with(atom_163_8,atom_163_21).
first_bound_atom(bond3422,atom_163_8).
second_bound_atom(bond3422,atom_163_21).
single_bond(bond3422).
single_bond_down_stereochemistry(bond3422).
either_ring_or_chain_topology(bond3422).
unmarked(bond3422).
has_binding_with(atom_163_9,atom_163_10).
first_bound_atom(bond3423,atom_163_9).
second_bound_atom(bond3423,atom_163_10).
single_bond(bond3423).
non_stereo_bond(bond3423).
either_ring_or_chain_topology(bond3423).
unmarked(bond3423).
has_binding_with(atom_163_11,atom_163_12).
first_bound_atom(bond3424,atom_163_11).
second_bound_atom(bond3424,atom_163_12).
double_bond(bond3424).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3424).
either_ring_or_chain_topology(bond3424).
unmarked(bond3424).
has_binding_with(atom_163_12,atom_163_13).
first_bound_atom(bond3425,atom_163_12).
second_bound_atom(bond3425,atom_163_13).
single_bond(bond3425).
non_stereo_bond(bond3425).
either_ring_or_chain_topology(bond3425).
unmarked(bond3425).
has_binding_with(atom_163_13,atom_163_14).
first_bound_atom(bond3426,atom_163_13).
second_bound_atom(bond3426,atom_163_14).
double_bond(bond3426).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3426).
either_ring_or_chain_topology(bond3426).
unmarked(bond3426).
has_binding_with(atom_163_15,atom_163_16).
first_bound_atom(bond3427,atom_163_15).
second_bound_atom(bond3427,atom_163_16).
single_bond(bond3427).
non_stereo_bond(bond3427).
either_ring_or_chain_topology(bond3427).
unmarked(bond3427).
has_binding_with(atom_163_16,atom_163_17).
first_bound_atom(bond3428,atom_163_16).
second_bound_atom(bond3428,atom_163_17).
single_bond(bond3428).
non_stereo_bond(bond3428).
either_ring_or_chain_topology(bond3428).
unmarked(bond3428).
has_binding_with(atom_163_17,atom_163_18).
first_bound_atom(bond3429,atom_163_17).
second_bound_atom(bond3429,atom_163_18).
single_bond(bond3429).
single_bond_up_stereochemistry(bond3429).
either_ring_or_chain_topology(bond3429).
unmarked(bond3429).
is_atom(atom_163_1).
atom_number(molecule163,atom_163_1,1).
atom_coordinate_x(atom_163_1,5.7583).
atom_coordinate_y(atom_163_1,-1.6775).
atom_coordinate_z(atom_163_1,0.0000).
atom_symbol(atom_163_1,c).
mass_difference(atom_163_1,0).
charge(atom_163_1,0).
atom_atom_mapping_number(atom_163_1,0).
is_atom(atom_163_2).
atom_number(molecule163,atom_163_2,2).
atom_coordinate_x(atom_163_2,5.7583).
atom_coordinate_y(atom_163_2,-3.0040).
atom_coordinate_z(atom_163_2,0.0000).
atom_symbol(atom_163_2,c).
mass_difference(atom_163_2,0).
charge(atom_163_2,0).
atom_atom_mapping_number(atom_163_2,0).
is_atom(atom_163_3).
atom_number(molecule163,atom_163_3,3).
atom_coordinate_x(atom_163_3,4.6035).
atom_coordinate_y(atom_163_3,-3.6672).
atom_coordinate_z(atom_163_3,0.0000).
atom_symbol(atom_163_3,c).
mass_difference(atom_163_3,0).
charge(atom_163_3,0).
atom_atom_mapping_number(atom_163_3,0).
is_atom(atom_163_4).
atom_number(molecule163,atom_163_4,4).
atom_coordinate_x(atom_163_4,4.6035).
atom_coordinate_y(atom_163_4,-5.0014).
atom_coordinate_z(atom_163_4,0.0000).
atom_symbol(atom_163_4,c).
mass_difference(atom_163_4,0).
charge(atom_163_4,0).
atom_atom_mapping_number(atom_163_4,0).
is_atom(atom_163_5).
atom_number(molecule163,atom_163_5,5).
atom_coordinate_x(atom_163_5,3.4565).
atom_coordinate_y(atom_163_5,-5.6646).
atom_coordinate_z(atom_163_5,0.0000).
atom_symbol(atom_163_5,c).
mass_difference(atom_163_5,0).
charge(atom_163_5,0).
atom_atom_mapping_number(atom_163_5,0).
is_atom(atom_163_6).
atom_number(molecule163,atom_163_6,6).
atom_coordinate_x(atom_163_6,2.3017).
atom_coordinate_y(atom_163_6,-5.0014).
atom_coordinate_z(atom_163_6,0.0000).
atom_symbol(atom_163_6,c).
mass_difference(atom_163_6,0).
charge(atom_163_6,0).
atom_atom_mapping_number(atom_163_6,0).
is_atom(atom_163_7).
atom_number(molecule163,atom_163_7,7).
atom_coordinate_x(atom_163_7,2.3017).
atom_coordinate_y(atom_163_7,-3.6672).
atom_coordinate_z(atom_163_7,0.0000).
atom_symbol(atom_163_7,c).
mass_difference(atom_163_7,0).
charge(atom_163_7,0).
atom_atom_mapping_number(atom_163_7,0).
is_atom(atom_163_8).
atom_number(molecule163,atom_163_8,8).
atom_coordinate_x(atom_163_8,3.4565).
atom_coordinate_y(atom_163_8,-3.0040).
atom_coordinate_z(atom_163_8,0.0000).
atom_symbol(atom_163_8,c).
mass_difference(atom_163_8,0).
charge(atom_163_8,0).
atom_atom_mapping_number(atom_163_8,0).
is_atom(atom_163_9).
atom_number(molecule163,atom_163_9,9).
atom_coordinate_x(atom_163_9,3.4565).
atom_coordinate_y(atom_163_9,-1.6775).
atom_coordinate_z(atom_163_9,0.0000).
atom_symbol(atom_163_9,c).
mass_difference(atom_163_9,0).
charge(atom_163_9,0).
atom_atom_mapping_number(atom_163_9,0).
is_atom(atom_163_10).
atom_number(molecule163,atom_163_10,10).
atom_coordinate_x(atom_163_10,4.6035).
atom_coordinate_y(atom_163_10,-1.0143).
atom_coordinate_z(atom_163_10,0.0000).
atom_symbol(atom_163_10,c).
mass_difference(atom_163_10,0).
charge(atom_163_10,0).
atom_atom_mapping_number(atom_163_10,0).
is_atom(atom_163_11).
atom_number(molecule163,atom_163_11,11).
atom_coordinate_x(atom_163_11,1.1548).
atom_coordinate_y(atom_163_11,-3.0040).
atom_coordinate_z(atom_163_11,0.0000).
atom_symbol(atom_163_11,c).
mass_difference(atom_163_11,0).
charge(atom_163_11,0).
atom_atom_mapping_number(atom_163_11,0).
is_atom(atom_163_12).
atom_number(molecule163,atom_163_12,12).
atom_coordinate_x(atom_163_12,0.0000).
atom_coordinate_y(atom_163_12,-3.6672).
atom_coordinate_z(atom_163_12,0.0000).
atom_symbol(atom_163_12,c).
mass_difference(atom_163_12,0).
charge(atom_163_12,0).
atom_atom_mapping_number(atom_163_12,0).
is_atom(atom_163_13).
atom_number(molecule163,atom_163_13,13).
atom_coordinate_x(atom_163_13,0.0000).
atom_coordinate_y(atom_163_13,-5.0014).
atom_coordinate_z(atom_163_13,0.0000).
atom_symbol(atom_163_13,c).
mass_difference(atom_163_13,0).
charge(atom_163_13,0).
atom_atom_mapping_number(atom_163_13,0).
is_atom(atom_163_14).
atom_number(molecule163,atom_163_14,14).
atom_coordinate_x(atom_163_14,1.1548).
atom_coordinate_y(atom_163_14,-5.6646).
atom_coordinate_z(atom_163_14,0.0000).
atom_symbol(atom_163_14,c).
mass_difference(atom_163_14,0).
charge(atom_163_14,0).
atom_atom_mapping_number(atom_163_14,0).
is_atom(atom_163_15).
atom_number(molecule163,atom_163_15,15).
atom_coordinate_x(atom_163_15,7.0223).
atom_coordinate_y(atom_163_15,-3.4175).
atom_coordinate_z(atom_163_15,0.0000).
atom_symbol(atom_163_15,c).
mass_difference(atom_163_15,0).
charge(atom_163_15,0).
atom_atom_mapping_number(atom_163_15,0).
is_atom(atom_163_16).
atom_number(molecule163,atom_163_16,16).
atom_coordinate_x(atom_163_16,7.8025).
atom_coordinate_y(atom_163_16,-2.3408).
atom_coordinate_z(atom_163_16,0.0000).
atom_symbol(atom_163_16,c).
mass_difference(atom_163_16,0).
charge(atom_163_16,0).
atom_atom_mapping_number(atom_163_16,0).
is_atom(atom_163_17).
atom_number(molecule163,atom_163_17,17).
atom_coordinate_x(atom_163_17,7.0223).
atom_coordinate_y(atom_163_17,-1.2640).
atom_coordinate_z(atom_163_17,0.0000).
atom_symbol(atom_163_17,c).
mass_difference(atom_163_17,0).
charge(atom_163_17,0).
atom_atom_mapping_number(atom_163_17,0).
is_atom(atom_163_18).
atom_number(molecule163,atom_163_18,18).
atom_coordinate_x(atom_163_18,7.4358).
atom_coordinate_y(atom_163_18,0.0000).
atom_coordinate_z(atom_163_18,0.0000).
atom_symbol(atom_163_18,o).
mass_difference(atom_163_18,0).
charge(atom_163_18,0).
atom_atom_mapping_number(atom_163_18,0).
is_atom(atom_163_19).
atom_number(molecule163,atom_163_19,19).
atom_coordinate_x(atom_163_19,5.7661).
atom_coordinate_y(atom_163_19,-0.2887).
atom_coordinate_z(atom_163_19,0.0000).
atom_symbol(atom_163_19,c).
mass_difference(atom_163_19,0).
charge(atom_163_19,0).
atom_atom_mapping_number(atom_163_19,0).
is_atom(atom_163_20).
atom_number(molecule163,atom_163_20,20).
atom_coordinate_x(atom_163_20,4.6035).
atom_coordinate_y(atom_163_20,-2.4734).
atom_coordinate_z(atom_163_20,0.0000).
atom_symbol(atom_163_20,h).
mass_difference(atom_163_20,0).
charge(atom_163_20,0).
atom_atom_mapping_number(atom_163_20,0).
is_atom(atom_163_21).
atom_number(molecule163,atom_163_21,21).
atom_coordinate_x(atom_163_21,3.4565).
atom_coordinate_y(atom_163_21,-4.3772).
atom_coordinate_z(atom_163_21,0.0000).
atom_symbol(atom_163_21,h).
mass_difference(atom_163_21,0).
charge(atom_163_21,0).
atom_atom_mapping_number(atom_163_21,0).
is_atom(atom_163_22).
atom_number(molecule163,atom_163_22,22).
atom_coordinate_x(atom_163_22,5.8207).
atom_coordinate_y(atom_163_22,-4.3772).
atom_coordinate_z(atom_163_22,0.0000).
atom_symbol(atom_163_22,h).
mass_difference(atom_163_22,0).
charge(atom_163_22,0).
atom_atom_mapping_number(atom_163_22,0).
dsstox_rid(molecule163,22470).
dsstox_cid(molecule163,2470).
dsstox_generic_sid(molecule163,22470).
% constf72f3c49895aeed0fcd1d3fd9d167664e326d9b5d718ea1ea9173c6c --> 163_NCTRER_v4b
dsstox_fileid(molecule163,constf72f3c49895aeed0fcd1d3fd9d167664e326d9b5d718ea1ea9173c6c).
structure_formula(molecule163,c18h24o).
structure_molecularweight(molecule163,256.3826).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule163,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule163,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule163,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const7aecfce3c1cbee15b1964410c1d185aa889903ac6c45f2c687142b44 --> 3-deoxyestradiol
testsubstance_chemicalname(molecule163,const7aecfce3c1cbee15b1964410c1d185aa889903ac6c45f2c687142b44).
% const472398ff24539cb076244e997bd3e440d49e79a73cb3b020d363893e --> 2529-64-8
testsubstance_casrn(molecule163,const472398ff24539cb076244e997bd3e440d49e79a73cb3b020d363893e).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule163,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule163,stereochem).
% const0f3cf30ff4b14e1a74e9c64b59776be47b4bc9e3837f41f4ca2d44ca --> (17beta)-estra-1,3,5(10)-trien-17-ol
structure_chemicalname_iupac(molecule163,const0f3cf30ff4b14e1a74e9c64b59776be47b4bc9e3837f41f4ca2d44ca).
% const2014e735e3ec778f464f5b501257302700b7cae0206f0ea704e40b74 --> O[C@H]2CC[C@H]3[C@@H]4CCc1ccccc1[C@H]4CC[C@]23C
structure_smiles(molecule163,const2014e735e3ec778f464f5b501257302700b7cae0206f0ea704e40b74).
% const2014e735e3ec778f464f5b501257302700b7cae0206f0ea704e40b74 --> O[C@H]2CC[C@H]3[C@@H]4CCc1ccccc1[C@H]4CC[C@]23C
structure_parent_smiles(molecule163,const2014e735e3ec778f464f5b501257302700b7cae0206f0ea704e40b74).
% const2e9785d6eb137397cda10e2556e34f97b5680f14cb82c1b9362baecb --> InChI=1/C18H24O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-17,19H,6-11H2,1H3/t14-,15-,16+,17+,18+/m1/s1
structure_inchi(molecule163,const2e9785d6eb137397cda10e2556e34f97b5680f14cb82c1b9362baecb).
% const11c8c4b3fd6eb3048f1aad30446613fe4afd8ccbb801b6ccc8792cc1 --> MUENRDYXOADTOC-ZBRFXRBCBF
structure_inchikey(molecule163,const11c8c4b3fd6eb3048f1aad30446613fe4afd8ccbb801b6ccc8792cc1).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule163,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule163,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule163,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule163,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule163,0.501).
log_er_rba(molecule163,-0.3).
mean_er_rba_chemclass(molecule163,1.24).
f1_ring(molecule163,1).
f2_aromaticring(molecule163,1).
f3_phenolicring(molecule163,0).
f4_heteroatom(molecule163,0).
f5_phenol3nphenyl(molecule163,0).
f6_otherkeyfeatures(molecule163,1).
logp(molecule163,4.42).
number_of_atoms(molecule164,22).
number_of_bonds(molecule164,25).
number_of_atom_lists(molecule164,0).
has_binding_with(atom_164_1,atom_164_2).
first_bound_atom(bond3430,atom_164_1).
second_bound_atom(bond3430,atom_164_2).
single_bond(bond3430).
non_stereo_bond(bond3430).
either_ring_or_chain_topology(bond3430).
unmarked(bond3430).
has_binding_with(atom_164_1,atom_164_10).
first_bound_atom(bond3431,atom_164_1).
second_bound_atom(bond3431,atom_164_10).
single_bond(bond3431).
non_stereo_bond(bond3431).
either_ring_or_chain_topology(bond3431).
unmarked(bond3431).
has_binding_with(atom_164_1,atom_164_18).
first_bound_atom(bond3432,atom_164_1).
second_bound_atom(bond3432,atom_164_18).
single_bond(bond3432).
non_stereo_bond(bond3432).
either_ring_or_chain_topology(bond3432).
unmarked(bond3432).
has_binding_with(atom_164_1,atom_164_19).
first_bound_atom(bond3433,atom_164_1).
second_bound_atom(bond3433,atom_164_19).
single_bond(bond3433).
single_bond_up_stereochemistry(bond3433).
either_ring_or_chain_topology(bond3433).
unmarked(bond3433).
has_binding_with(atom_164_2,atom_164_3).
first_bound_atom(bond3434,atom_164_2).
second_bound_atom(bond3434,atom_164_3).
single_bond(bond3434).
non_stereo_bond(bond3434).
either_ring_or_chain_topology(bond3434).
unmarked(bond3434).
has_binding_with(atom_164_2,atom_164_16).
first_bound_atom(bond3435,atom_164_2).
second_bound_atom(bond3435,atom_164_16).
single_bond(bond3435).
non_stereo_bond(bond3435).
either_ring_or_chain_topology(bond3435).
unmarked(bond3435).
has_binding_with(atom_164_2,atom_164_22).
first_bound_atom(bond3436,atom_164_2).
second_bound_atom(bond3436,atom_164_22).
single_bond(bond3436).
single_bond_down_stereochemistry(bond3436).
either_ring_or_chain_topology(bond3436).
unmarked(bond3436).
has_binding_with(atom_164_3,atom_164_4).
first_bound_atom(bond3437,atom_164_3).
second_bound_atom(bond3437,atom_164_4).
single_bond(bond3437).
non_stereo_bond(bond3437).
either_ring_or_chain_topology(bond3437).
unmarked(bond3437).
has_binding_with(atom_164_3,atom_164_8).
first_bound_atom(bond3438,atom_164_3).
second_bound_atom(bond3438,atom_164_8).
single_bond(bond3438).
non_stereo_bond(bond3438).
either_ring_or_chain_topology(bond3438).
unmarked(bond3438).
has_binding_with(atom_164_3,atom_164_20).
first_bound_atom(bond3439,atom_164_3).
second_bound_atom(bond3439,atom_164_20).
single_bond(bond3439).
single_bond_up_stereochemistry(bond3439).
either_ring_or_chain_topology(bond3439).
unmarked(bond3439).
has_binding_with(atom_164_4,atom_164_5).
first_bound_atom(bond3440,atom_164_4).
second_bound_atom(bond3440,atom_164_5).
single_bond(bond3440).
non_stereo_bond(bond3440).
either_ring_or_chain_topology(bond3440).
unmarked(bond3440).
has_binding_with(atom_164_5,atom_164_6).
first_bound_atom(bond3441,atom_164_5).
second_bound_atom(bond3441,atom_164_6).
single_bond(bond3441).
non_stereo_bond(bond3441).
either_ring_or_chain_topology(bond3441).
unmarked(bond3441).
has_binding_with(atom_164_6,atom_164_7).
first_bound_atom(bond3442,atom_164_6).
second_bound_atom(bond3442,atom_164_7).
double_bond(bond3442).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3442).
either_ring_or_chain_topology(bond3442).
unmarked(bond3442).
has_binding_with(atom_164_6,atom_164_15).
first_bound_atom(bond3443,atom_164_6).
second_bound_atom(bond3443,atom_164_15).
single_bond(bond3443).
non_stereo_bond(bond3443).
either_ring_or_chain_topology(bond3443).
unmarked(bond3443).
has_binding_with(atom_164_7,atom_164_8).
first_bound_atom(bond3444,atom_164_7).
second_bound_atom(bond3444,atom_164_8).
single_bond(bond3444).
non_stereo_bond(bond3444).
either_ring_or_chain_topology(bond3444).
unmarked(bond3444).
has_binding_with(atom_164_7,atom_164_11).
first_bound_atom(bond3445,atom_164_7).
second_bound_atom(bond3445,atom_164_11).
single_bond(bond3445).
non_stereo_bond(bond3445).
either_ring_or_chain_topology(bond3445).
unmarked(bond3445).
has_binding_with(atom_164_8,atom_164_9).
first_bound_atom(bond3446,atom_164_8).
second_bound_atom(bond3446,atom_164_9).
single_bond(bond3446).
non_stereo_bond(bond3446).
either_ring_or_chain_topology(bond3446).
unmarked(bond3446).
has_binding_with(atom_164_8,atom_164_21).
first_bound_atom(bond3447,atom_164_8).
second_bound_atom(bond3447,atom_164_21).
single_bond(bond3447).
single_bond_down_stereochemistry(bond3447).
either_ring_or_chain_topology(bond3447).
unmarked(bond3447).
has_binding_with(atom_164_9,atom_164_10).
first_bound_atom(bond3448,atom_164_9).
second_bound_atom(bond3448,atom_164_10).
single_bond(bond3448).
non_stereo_bond(bond3448).
either_ring_or_chain_topology(bond3448).
unmarked(bond3448).
has_binding_with(atom_164_11,atom_164_12).
first_bound_atom(bond3449,atom_164_11).
second_bound_atom(bond3449,atom_164_12).
double_bond(bond3449).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3449).
either_ring_or_chain_topology(bond3449).
unmarked(bond3449).
has_binding_with(atom_164_12,atom_164_13).
first_bound_atom(bond3450,atom_164_12).
second_bound_atom(bond3450,atom_164_13).
single_bond(bond3450).
non_stereo_bond(bond3450).
either_ring_or_chain_topology(bond3450).
unmarked(bond3450).
has_binding_with(atom_164_13,atom_164_14).
first_bound_atom(bond3451,atom_164_13).
second_bound_atom(bond3451,atom_164_14).
single_bond(bond3451).
non_stereo_bond(bond3451).
either_ring_or_chain_topology(bond3451).
unmarked(bond3451).
has_binding_with(atom_164_13,atom_164_15).
first_bound_atom(bond3452,atom_164_13).
second_bound_atom(bond3452,atom_164_15).
double_bond(bond3452).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3452).
either_ring_or_chain_topology(bond3452).
unmarked(bond3452).
has_binding_with(atom_164_16,atom_164_17).
first_bound_atom(bond3453,atom_164_16).
second_bound_atom(bond3453,atom_164_17).
single_bond(bond3453).
non_stereo_bond(bond3453).
either_ring_or_chain_topology(bond3453).
unmarked(bond3453).
has_binding_with(atom_164_17,atom_164_18).
first_bound_atom(bond3454,atom_164_17).
second_bound_atom(bond3454,atom_164_18).
single_bond(bond3454).
non_stereo_bond(bond3454).
either_ring_or_chain_topology(bond3454).
unmarked(bond3454).
is_atom(atom_164_1).
atom_number(molecule164,atom_164_1,1).
atom_coordinate_x(atom_164_1,6.9126).
atom_coordinate_y(atom_164_1,-1.3968).
atom_coordinate_z(atom_164_1,0.0000).
atom_symbol(atom_164_1,c).
mass_difference(atom_164_1,0).
charge(atom_164_1,0).
atom_atom_mapping_number(atom_164_1,0).
is_atom(atom_164_2).
atom_number(molecule164,atom_164_2,2).
atom_coordinate_x(atom_164_2,6.9126).
atom_coordinate_y(atom_164_2,-2.7221).
atom_coordinate_z(atom_164_2,0.0000).
atom_symbol(atom_164_2,c).
mass_difference(atom_164_2,0).
charge(atom_164_2,0).
atom_atom_mapping_number(atom_164_2,0).
is_atom(atom_164_3).
atom_number(molecule164,atom_164_3,3).
atom_coordinate_x(atom_164_3,5.7575).
atom_coordinate_y(atom_164_3,-3.3847).
atom_coordinate_z(atom_164_3,0.0000).
atom_symbol(atom_164_3,c).
mass_difference(atom_164_3,0).
charge(atom_164_3,0).
atom_atom_mapping_number(atom_164_3,0).
is_atom(atom_164_4).
atom_number(molecule164,atom_164_4,4).
atom_coordinate_x(atom_164_4,5.7575).
atom_coordinate_y(atom_164_4,-4.7188).
atom_coordinate_z(atom_164_4,0.0000).
atom_symbol(atom_164_4,c).
mass_difference(atom_164_4,0).
charge(atom_164_4,0).
atom_atom_mapping_number(atom_164_4,0).
is_atom(atom_164_5).
atom_number(molecule164,atom_164_5,5).
atom_coordinate_x(atom_164_5,4.6024).
atom_coordinate_y(atom_164_5,-5.3814).
atom_coordinate_z(atom_164_5,0.0000).
atom_symbol(atom_164_5,c).
mass_difference(atom_164_5,0).
charge(atom_164_5,0).
atom_atom_mapping_number(atom_164_5,0).
is_atom(atom_164_6).
atom_number(molecule164,atom_164_6,6).
atom_coordinate_x(atom_164_6,3.4563).
atom_coordinate_y(atom_164_6,-4.7188).
atom_coordinate_z(atom_164_6,0.0000).
atom_symbol(atom_164_6,c).
mass_difference(atom_164_6,0).
charge(atom_164_6,0).
atom_atom_mapping_number(atom_164_6,0).
is_atom(atom_164_7).
atom_number(molecule164,atom_164_7,7).
atom_coordinate_x(atom_164_7,3.4563).
atom_coordinate_y(atom_164_7,-3.3847).
atom_coordinate_z(atom_164_7,0.0000).
atom_symbol(atom_164_7,c).
mass_difference(atom_164_7,0).
charge(atom_164_7,0).
atom_atom_mapping_number(atom_164_7,0).
is_atom(atom_164_8).
atom_number(molecule164,atom_164_8,8).
atom_coordinate_x(atom_164_8,4.6024).
atom_coordinate_y(atom_164_8,-2.7221).
atom_coordinate_z(atom_164_8,0.0000).
atom_symbol(atom_164_8,c).
mass_difference(atom_164_8,0).
charge(atom_164_8,0).
atom_atom_mapping_number(atom_164_8,0).
is_atom(atom_164_9).
atom_number(molecule164,atom_164_9,9).
atom_coordinate_x(atom_164_9,4.6024).
atom_coordinate_y(atom_164_9,-1.3968).
atom_coordinate_z(atom_164_9,0.0000).
atom_symbol(atom_164_9,c).
mass_difference(atom_164_9,0).
charge(atom_164_9,0).
atom_atom_mapping_number(atom_164_9,0).
is_atom(atom_164_10).
atom_number(molecule164,atom_164_10,10).
atom_coordinate_x(atom_164_10,5.7575).
atom_coordinate_y(atom_164_10,-0.7253).
atom_coordinate_z(atom_164_10,0.0000).
atom_symbol(atom_164_10,c).
mass_difference(atom_164_10,0).
charge(atom_164_10,0).
atom_atom_mapping_number(atom_164_10,0).
is_atom(atom_164_11).
atom_number(molecule164,atom_164_11,11).
atom_coordinate_x(atom_164_11,2.3012).
atom_coordinate_y(atom_164_11,-2.7221).
atom_coordinate_z(atom_164_11,0.0000).
atom_symbol(atom_164_11,c).
mass_difference(atom_164_11,0).
charge(atom_164_11,0).
atom_atom_mapping_number(atom_164_11,0).
is_atom(atom_164_12).
atom_number(molecule164,atom_164_12,12).
atom_coordinate_x(atom_164_12,1.1551).
atom_coordinate_y(atom_164_12,-3.3847).
atom_coordinate_z(atom_164_12,0.0000).
atom_symbol(atom_164_12,c).
mass_difference(atom_164_12,0).
charge(atom_164_12,0).
atom_atom_mapping_number(atom_164_12,0).
is_atom(atom_164_13).
atom_number(molecule164,atom_164_13,13).
atom_coordinate_x(atom_164_13,1.1551).
atom_coordinate_y(atom_164_13,-4.7188).
atom_coordinate_z(atom_164_13,0.0000).
atom_symbol(atom_164_13,c).
mass_difference(atom_164_13,0).
charge(atom_164_13,0).
atom_atom_mapping_number(atom_164_13,0).
is_atom(atom_164_14).
atom_number(molecule164,atom_164_14,14).
atom_coordinate_x(atom_164_14,0.0000).
atom_coordinate_y(atom_164_14,-5.3814).
atom_coordinate_z(atom_164_14,0.0000).
atom_symbol(atom_164_14,o).
mass_difference(atom_164_14,0).
charge(atom_164_14,0).
atom_atom_mapping_number(atom_164_14,0).
is_atom(atom_164_15).
atom_number(molecule164,atom_164_15,15).
atom_coordinate_x(atom_164_15,2.3012).
atom_coordinate_y(atom_164_15,-5.3814).
atom_coordinate_z(atom_164_15,0.0000).
atom_symbol(atom_164_15,c).
mass_difference(atom_164_15,0).
charge(atom_164_15,0).
atom_atom_mapping_number(atom_164_15,0).
is_atom(atom_164_16).
atom_number(molecule164,atom_164_16,16).
atom_coordinate_x(atom_164_16,8.1751).
atom_coordinate_y(atom_164_16,-3.1339).
atom_coordinate_z(atom_164_16,0.0000).
atom_symbol(atom_164_16,c).
mass_difference(atom_164_16,0).
charge(atom_164_16,0).
atom_atom_mapping_number(atom_164_16,0).
is_atom(atom_164_17).
atom_number(molecule164,atom_164_17,17).
atom_coordinate_x(atom_164_17,8.9541).
atom_coordinate_y(atom_164_17,-2.0594).
atom_coordinate_z(atom_164_17,0.0000).
atom_symbol(atom_164_17,c).
mass_difference(atom_164_17,0).
charge(atom_164_17,0).
atom_atom_mapping_number(atom_164_17,0).
is_atom(atom_164_18).
atom_number(molecule164,atom_164_18,18).
atom_coordinate_x(atom_164_18,8.1751).
atom_coordinate_y(atom_164_18,-0.9850).
atom_coordinate_z(atom_164_18,0.0000).
atom_symbol(atom_164_18,c).
mass_difference(atom_164_18,0).
charge(atom_164_18,0).
atom_atom_mapping_number(atom_164_18,0).
is_atom(atom_164_19).
atom_number(molecule164,atom_164_19,19).
atom_coordinate_x(atom_164_19,6.9126).
atom_coordinate_y(atom_164_19,0.0000).
atom_coordinate_z(atom_164_19,0.0000).
atom_symbol(atom_164_19,c).
mass_difference(atom_164_19,0).
charge(atom_164_19,0).
atom_atom_mapping_number(atom_164_19,0).
is_atom(atom_164_20).
atom_number(molecule164,atom_164_20,20).
atom_coordinate_x(atom_164_20,5.7575).
atom_coordinate_y(atom_164_20,-2.1938).
atom_coordinate_z(atom_164_20,0.0000).
atom_symbol(atom_164_20,h).
mass_difference(atom_164_20,0).
charge(atom_164_20,0).
atom_atom_mapping_number(atom_164_20,0).
is_atom(atom_164_21).
atom_number(molecule164,atom_164_21,21).
atom_coordinate_x(atom_164_21,4.6024).
atom_coordinate_y(atom_164_21,-4.0920).
atom_coordinate_z(atom_164_21,0.0000).
atom_symbol(atom_164_21,h).
mass_difference(atom_164_21,0).
charge(atom_164_21,0).
atom_atom_mapping_number(atom_164_21,0).
is_atom(atom_164_22).
atom_number(molecule164,atom_164_22,22).
atom_coordinate_x(atom_164_22,6.9753).
atom_coordinate_y(atom_164_22,-4.0920).
atom_coordinate_z(atom_164_22,0.0000).
atom_symbol(atom_164_22,h).
mass_difference(atom_164_22,0).
charge(atom_164_22,0).
atom_atom_mapping_number(atom_164_22,0).
dsstox_rid(molecule164,22471).
dsstox_cid(molecule164,2471).
dsstox_generic_sid(molecule164,22471).
% constd2ee54da2445b40fbcab99ced21db921072d8ab5ea95a5c5ef29645c --> 164_NCTRER_v4b
dsstox_fileid(molecule164,constd2ee54da2445b40fbcab99ced21db921072d8ab5ea95a5c5ef29645c).
structure_formula(molecule164,c18h24o).
structure_molecularweight(molecule164,256.3826).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule164,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule164,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule164,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const88cba7c816376c6ed0efaa921ea341122837de3bc81da6515550cb35 --> 17-deoxyestradiol
testsubstance_chemicalname(molecule164,const88cba7c816376c6ed0efaa921ea341122837de3bc81da6515550cb35).
% consta0d777a4133c4cbc8dac38dc0791f252ad3635f5f76f482da7d39564 --> 53-63-4
testsubstance_casrn(molecule164,consta0d777a4133c4cbc8dac38dc0791f252ad3635f5f76f482da7d39564).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule164,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule164,stereochem).
% const2b4a3e73921fbb46a8f0d97d01eff43626fdc9fd7418f4bf4698f0b6 --> estra-1,3,5(10)-trien-3-ol
structure_chemicalname_iupac(molecule164,const2b4a3e73921fbb46a8f0d97d01eff43626fdc9fd7418f4bf4698f0b6).
% const0953a275422903eec1f99432250a9a78c079f4275f7d7e1fb66c291d --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(O)=C4)[H])(CCC2)[H])C
structure_smiles(molecule164,const0953a275422903eec1f99432250a9a78c079f4275f7d7e1fb66c291d).
% const0953a275422903eec1f99432250a9a78c079f4275f7d7e1fb66c291d --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(O)=C4)[H])(CCC2)[H])C
structure_parent_smiles(molecule164,const0953a275422903eec1f99432250a9a78c079f4275f7d7e1fb66c291d).
% const739509fecd15e95496dc51b132fa8740343c714f5734a3062d0ae695 --> InChI=1/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3/t15-,16-,17+,18+/m1/s1
structure_inchi(molecule164,const739509fecd15e95496dc51b132fa8740343c714f5734a3062d0ae695).
% const71c131ccad219bebc141911783820176384a58fbce4ccc492fa7349f --> HJKVPZJVBHWFCQ-BDXSIMOUBZ
structure_inchikey(molecule164,const71c131ccad219bebc141911783820176384a58fbce4ccc492fa7349f).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule164,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule164,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule164,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule164,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule164,13.8).
log_er_rba(molecule164,1.14).
mean_er_rba_chemclass(molecule164,1.24).
f1_ring(molecule164,1).
f2_aromaticring(molecule164,1).
f3_phenolicring(molecule164,1).
f4_heteroatom(molecule164,0).
f5_phenol3nphenyl(molecule164,0).
f6_otherkeyfeatures(molecule164,1).
logp(molecule164,5.48).
number_of_atoms(molecule165,10).
number_of_bonds(molecule165,10).
number_of_atom_lists(molecule165,0).
has_binding_with(atom_165_1,atom_165_2).
first_bound_atom(bond3455,atom_165_1).
second_bound_atom(bond3455,atom_165_2).
single_bond(bond3455).
non_stereo_bond(bond3455).
either_ring_or_chain_topology(bond3455).
unmarked(bond3455).
has_binding_with(atom_165_1,atom_165_6).
first_bound_atom(bond3456,atom_165_1).
second_bound_atom(bond3456,atom_165_6).
single_bond(bond3456).
non_stereo_bond(bond3456).
either_ring_or_chain_topology(bond3456).
unmarked(bond3456).
has_binding_with(atom_165_1,atom_165_10).
first_bound_atom(bond3457,atom_165_1).
second_bound_atom(bond3457,atom_165_10).
double_bond(bond3457).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3457).
either_ring_or_chain_topology(bond3457).
unmarked(bond3457).
has_binding_with(atom_165_2,atom_165_3).
first_bound_atom(bond3458,atom_165_2).
second_bound_atom(bond3458,atom_165_3).
single_bond(bond3458).
non_stereo_bond(bond3458).
either_ring_or_chain_topology(bond3458).
unmarked(bond3458).
has_binding_with(atom_165_3,atom_165_4).
first_bound_atom(bond3459,atom_165_3).
second_bound_atom(bond3459,atom_165_4).
single_bond(bond3459).
non_stereo_bond(bond3459).
either_ring_or_chain_topology(bond3459).
unmarked(bond3459).
has_binding_with(atom_165_4,atom_165_5).
first_bound_atom(bond3460,atom_165_4).
second_bound_atom(bond3460,atom_165_5).
single_bond(bond3460).
non_stereo_bond(bond3460).
either_ring_or_chain_topology(bond3460).
unmarked(bond3460).
has_binding_with(atom_165_6,atom_165_7).
first_bound_atom(bond3461,atom_165_6).
second_bound_atom(bond3461,atom_165_7).
double_bond(bond3461).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3461).
either_ring_or_chain_topology(bond3461).
unmarked(bond3461).
has_binding_with(atom_165_7,atom_165_8).
first_bound_atom(bond3462,atom_165_7).
second_bound_atom(bond3462,atom_165_8).
single_bond(bond3462).
non_stereo_bond(bond3462).
either_ring_or_chain_topology(bond3462).
unmarked(bond3462).
has_binding_with(atom_165_8,atom_165_9).
first_bound_atom(bond3463,atom_165_8).
second_bound_atom(bond3463,atom_165_9).
double_bond(bond3463).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3463).
either_ring_or_chain_topology(bond3463).
unmarked(bond3463).
has_binding_with(atom_165_9,atom_165_10).
first_bound_atom(bond3464,atom_165_9).
second_bound_atom(bond3464,atom_165_10).
single_bond(bond3464).
non_stereo_bond(bond3464).
either_ring_or_chain_topology(bond3464).
unmarked(bond3464).
is_atom(atom_165_1).
atom_number(molecule165,atom_165_1,1).
atom_coordinate_x(atom_165_1,4.6098).
atom_coordinate_y(atom_165_1,-1.9973).
atom_coordinate_z(atom_165_1,0.0000).
atom_symbol(atom_165_1,c).
mass_difference(atom_165_1,0).
charge(atom_165_1,0).
atom_atom_mapping_number(atom_165_1,0).
is_atom(atom_165_2).
atom_number(molecule165,atom_165_2,2).
atom_coordinate_x(atom_165_2,3.4556).
atom_coordinate_y(atom_165_2,-2.6608).
atom_coordinate_z(atom_165_2,0.0000).
atom_symbol(atom_165_2,c).
mass_difference(atom_165_2,0).
charge(atom_165_2,0).
atom_atom_mapping_number(atom_165_2,0).
is_atom(atom_165_3).
atom_number(molecule165,atom_165_3,3).
atom_coordinate_x(atom_165_3,2.3014).
atom_coordinate_y(atom_165_3,-1.9973).
atom_coordinate_z(atom_165_3,0.0000).
atom_symbol(atom_165_3,c).
mass_difference(atom_165_3,0).
charge(atom_165_3,0).
atom_atom_mapping_number(atom_165_3,0).
is_atom(atom_165_4).
atom_number(molecule165,atom_165_4,4).
atom_coordinate_x(atom_165_4,1.1542).
atom_coordinate_y(atom_165_4,-2.6608).
atom_coordinate_z(atom_165_4,0.0000).
atom_symbol(atom_165_4,c).
mass_difference(atom_165_4,0).
charge(atom_165_4,0).
atom_atom_mapping_number(atom_165_4,0).
is_atom(atom_165_5).
atom_number(molecule165,atom_165_5,5).
atom_coordinate_x(atom_165_5,0.0000).
atom_coordinate_y(atom_165_5,-1.9973).
atom_coordinate_z(atom_165_5,0.0000).
atom_symbol(atom_165_5,c).
mass_difference(atom_165_5,0).
charge(atom_165_5,0).
atom_atom_mapping_number(atom_165_5,0).
is_atom(atom_165_6).
atom_number(molecule165,atom_165_6,6).
atom_coordinate_x(atom_165_6,4.6098).
atom_coordinate_y(atom_165_6,-0.6635).
atom_coordinate_z(atom_165_6,0.0000).
atom_symbol(atom_165_6,c).
mass_difference(atom_165_6,0).
charge(atom_165_6,0).
atom_atom_mapping_number(atom_165_6,0).
is_atom(atom_165_7).
atom_number(molecule165,atom_165_7,7).
atom_coordinate_x(atom_165_7,5.7570).
atom_coordinate_y(atom_165_7,0.0000).
atom_coordinate_z(atom_165_7,0.0000).
atom_symbol(atom_165_7,c).
mass_difference(atom_165_7,0).
charge(atom_165_7,0).
atom_atom_mapping_number(atom_165_7,0).
is_atom(atom_165_8).
atom_number(molecule165,atom_165_8,8).
atom_coordinate_x(atom_165_8,6.9112).
atom_coordinate_y(atom_165_8,-0.6635).
atom_coordinate_z(atom_165_8,0.0000).
atom_symbol(atom_165_8,c).
mass_difference(atom_165_8,0).
charge(atom_165_8,0).
atom_atom_mapping_number(atom_165_8,0).
is_atom(atom_165_9).
atom_number(molecule165,atom_165_9,9).
atom_coordinate_x(atom_165_9,6.9112).
atom_coordinate_y(atom_165_9,-1.9973).
atom_coordinate_z(atom_165_9,0.0000).
atom_symbol(atom_165_9,c).
mass_difference(atom_165_9,0).
charge(atom_165_9,0).
atom_atom_mapping_number(atom_165_9,0).
is_atom(atom_165_10).
atom_number(molecule165,atom_165_10,10).
atom_coordinate_x(atom_165_10,5.7570).
atom_coordinate_y(atom_165_10,-2.6608).
atom_coordinate_z(atom_165_10,0.0000).
atom_symbol(atom_165_10,c).
mass_difference(atom_165_10,0).
charge(atom_165_10,0).
atom_atom_mapping_number(atom_165_10,0).
dsstox_rid(molecule165,22472).
dsstox_cid(molecule165,2472).
dsstox_generic_sid(molecule165,22472).
% constc40c3f170c167cad6b548c151f18cdd10d635b47cf7618c24d5cd773 --> 165_NCTRER_v4b
dsstox_fileid(molecule165,constc40c3f170c167cad6b548c151f18cdd10d635b47cf7618c24d5cd773).
structure_formula(molecule165,c10h14).
structure_molecularweight(molecule165,134.2182).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule165,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule165,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule165,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% consta4642dbe2fa36d7f0b52fc7f1b2049d0866dbf57c757178ea42560e4 --> n-butylbenzene
testsubstance_chemicalname(molecule165,consta4642dbe2fa36d7f0b52fc7f1b2049d0866dbf57c757178ea42560e4).
% const794299c74c56484ddc1ea933ba6936870835fcf8b1a5245cbeb99eef --> 104-51-8
testsubstance_casrn(molecule165,const794299c74c56484ddc1ea933ba6936870835fcf8b1a5245cbeb99eef).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule165,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
structure_chemicalname_iupac(molecule165,butylbenzene).
% const3e77de054b393a0f79d9a8cb7bec74ad368ffe6850133f48c3dfd26e --> C1(CCCC)C=CC=CC=1
structure_smiles(molecule165,const3e77de054b393a0f79d9a8cb7bec74ad368ffe6850133f48c3dfd26e).
% const3e77de054b393a0f79d9a8cb7bec74ad368ffe6850133f48c3dfd26e --> C1(CCCC)C=CC=CC=1
structure_parent_smiles(molecule165,const3e77de054b393a0f79d9a8cb7bec74ad368ffe6850133f48c3dfd26e).
% consta5f2dd9495b7d3e2cee70aef3cc058e71989126b320bf1a22745d939 --> InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
structure_inchi(molecule165,consta5f2dd9495b7d3e2cee70aef3cc058e71989126b320bf1a22745d939).
% conste04a3d13190ff2cc20fafbceb0de8d4187835ca258653b49b80ef577 --> OCKPCBLVNKHBMX-UHFFFAOYAJ
structure_inchikey(molecule165,conste04a3d13190ff2cc20fafbceb0de8d4187835ca258653b49b80ef577).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule165,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule165,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule165,rat).
chemclass_erb(molecule165,misc).
er_rba(molecule165,0).
log_er_rba(molecule165,-10000).
f1_ring(molecule165,1).
f2_aromaticring(molecule165,1).
f3_phenolicring(molecule165,0).
f4_heteroatom(molecule165,0).
f5_phenol3nphenyl(molecule165,0).
f6_otherkeyfeatures(molecule165,0).
logp(molecule165,4.01).
number_of_atoms(molecule166,30).
number_of_bonds(molecule166,33).
number_of_atom_lists(molecule166,0).
has_binding_with(atom_166_1,atom_166_4).
first_bound_atom(bond3465,atom_166_1).
second_bound_atom(bond3465,atom_166_4).
single_bond(bond3465).
non_stereo_bond(bond3465).
either_ring_or_chain_topology(bond3465).
unmarked(bond3465).
has_binding_with(atom_166_1,atom_166_6).
first_bound_atom(bond3466,atom_166_1).
second_bound_atom(bond3466,atom_166_6).
single_bond(bond3466).
non_stereo_bond(bond3466).
either_ring_or_chain_topology(bond3466).
unmarked(bond3466).
has_binding_with(atom_166_1,atom_166_9).
first_bound_atom(bond3467,atom_166_1).
second_bound_atom(bond3467,atom_166_9).
single_bond(bond3467).
non_stereo_bond(bond3467).
either_ring_or_chain_topology(bond3467).
unmarked(bond3467).
has_binding_with(atom_166_1,atom_166_23).
first_bound_atom(bond3468,atom_166_1).
second_bound_atom(bond3468,atom_166_23).
single_bond(bond3468).
single_bond_up_stereochemistry(bond3468).
either_ring_or_chain_topology(bond3468).
unmarked(bond3468).
has_binding_with(atom_166_2,atom_166_8).
first_bound_atom(bond3469,atom_166_2).
second_bound_atom(bond3469,atom_166_8).
single_bond(bond3469).
non_stereo_bond(bond3469).
either_ring_or_chain_topology(bond3469).
unmarked(bond3469).
has_binding_with(atom_166_2,atom_166_3).
first_bound_atom(bond3470,atom_166_2).
second_bound_atom(bond3470,atom_166_3).
single_bond(bond3470).
non_stereo_bond(bond3470).
either_ring_or_chain_topology(bond3470).
unmarked(bond3470).
has_binding_with(atom_166_2,atom_166_19).
first_bound_atom(bond3471,atom_166_2).
second_bound_atom(bond3471,atom_166_19).
single_bond(bond3471).
single_bond_down_stereochemistry(bond3471).
either_ring_or_chain_topology(bond3471).
unmarked(bond3471).
has_binding_with(atom_166_2,atom_166_5).
first_bound_atom(bond3472,atom_166_2).
second_bound_atom(bond3472,atom_166_5).
single_bond(bond3472).
non_stereo_bond(bond3472).
either_ring_or_chain_topology(bond3472).
unmarked(bond3472).
has_binding_with(atom_166_3,atom_166_7).
first_bound_atom(bond3473,atom_166_3).
second_bound_atom(bond3473,atom_166_7).
single_bond(bond3473).
non_stereo_bond(bond3473).
either_ring_or_chain_topology(bond3473).
unmarked(bond3473).
has_binding_with(atom_166_3,atom_166_11).
first_bound_atom(bond3474,atom_166_3).
second_bound_atom(bond3474,atom_166_11).
single_bond(bond3474).
non_stereo_bond(bond3474).
either_ring_or_chain_topology(bond3474).
unmarked(bond3474).
has_binding_with(atom_166_3,atom_166_25).
first_bound_atom(bond3475,atom_166_3).
second_bound_atom(bond3475,atom_166_25).
single_bond(bond3475).
single_bond_up_stereochemistry(bond3475).
either_ring_or_chain_topology(bond3475).
unmarked(bond3475).
has_binding_with(atom_166_4,atom_166_5).
first_bound_atom(bond3476,atom_166_4).
second_bound_atom(bond3476,atom_166_5).
single_bond(bond3476).
non_stereo_bond(bond3476).
either_ring_or_chain_topology(bond3476).
unmarked(bond3476).
has_binding_with(atom_166_4,atom_166_12).
first_bound_atom(bond3477,atom_166_4).
second_bound_atom(bond3477,atom_166_12).
single_bond(bond3477).
non_stereo_bond(bond3477).
either_ring_or_chain_topology(bond3477).
unmarked(bond3477).
has_binding_with(atom_166_4,atom_166_30).
first_bound_atom(bond3478,atom_166_4).
second_bound_atom(bond3478,atom_166_30).
single_bond(bond3478).
single_bond_down_stereochemistry(bond3478).
either_ring_or_chain_topology(bond3478).
unmarked(bond3478).
has_binding_with(atom_166_5,atom_166_15).
first_bound_atom(bond3479,atom_166_5).
second_bound_atom(bond3479,atom_166_15).
single_bond(bond3479).
non_stereo_bond(bond3479).
either_ring_or_chain_topology(bond3479).
unmarked(bond3479).
has_binding_with(atom_166_5,atom_166_29).
first_bound_atom(bond3480,atom_166_5).
second_bound_atom(bond3480,atom_166_29).
single_bond(bond3480).
single_bond_up_stereochemistry(bond3480).
either_ring_or_chain_topology(bond3480).
unmarked(bond3480).
has_binding_with(atom_166_6,atom_166_10).
first_bound_atom(bond3481,atom_166_6).
second_bound_atom(bond3481,atom_166_10).
single_bond(bond3481).
non_stereo_bond(bond3481).
either_ring_or_chain_topology(bond3481).
unmarked(bond3481).
has_binding_with(atom_166_6,atom_166_14).
first_bound_atom(bond3482,atom_166_6).
second_bound_atom(bond3482,atom_166_14).
single_bond(bond3482).
non_stereo_bond(bond3482).
either_ring_or_chain_topology(bond3482).
unmarked(bond3482).
has_binding_with(atom_166_6,atom_166_22).
first_bound_atom(bond3483,atom_166_6).
second_bound_atom(bond3483,atom_166_22).
single_bond(bond3483).
single_bond_down_stereochemistry(bond3483).
either_ring_or_chain_topology(bond3483).
unmarked(bond3483).
has_binding_with(atom_166_7,atom_166_13).
first_bound_atom(bond3484,atom_166_7).
second_bound_atom(bond3484,atom_166_13).
double_bond(bond3484).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3484).
either_ring_or_chain_topology(bond3484).
unmarked(bond3484).
has_binding_with(atom_166_7,atom_166_18).
first_bound_atom(bond3485,atom_166_7).
second_bound_atom(bond3485,atom_166_18).
single_bond(bond3485).
non_stereo_bond(bond3485).
either_ring_or_chain_topology(bond3485).
unmarked(bond3485).
has_binding_with(atom_166_8,atom_166_9).
first_bound_atom(bond3486,atom_166_8).
second_bound_atom(bond3486,atom_166_9).
single_bond(bond3486).
non_stereo_bond(bond3486).
either_ring_or_chain_topology(bond3486).
unmarked(bond3486).
has_binding_with(atom_166_8,atom_166_24).
first_bound_atom(bond3487,atom_166_8).
second_bound_atom(bond3487,atom_166_24).
single_bond(bond3487).
single_bond_up_stereochemistry(bond3487).
either_ring_or_chain_topology(bond3487).
unmarked(bond3487).
has_binding_with(atom_166_10,atom_166_26).
first_bound_atom(bond3488,atom_166_10).
second_bound_atom(bond3488,atom_166_26).
single_bond(bond3488).
single_bond_down_stereochemistry(bond3488).
either_ring_or_chain_topology(bond3488).
unmarked(bond3488).
has_binding_with(atom_166_10,atom_166_12).
first_bound_atom(bond3489,atom_166_10).
second_bound_atom(bond3489,atom_166_12).
single_bond(bond3489).
non_stereo_bond(bond3489).
either_ring_or_chain_topology(bond3489).
unmarked(bond3489).
has_binding_with(atom_166_11,atom_166_16).
first_bound_atom(bond3490,atom_166_11).
second_bound_atom(bond3490,atom_166_16).
double_bond(bond3490).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3490).
either_ring_or_chain_topology(bond3490).
unmarked(bond3490).
has_binding_with(atom_166_13,atom_166_17).
first_bound_atom(bond3491,atom_166_13).
second_bound_atom(bond3491,atom_166_17).
single_bond(bond3491).
non_stereo_bond(bond3491).
either_ring_or_chain_topology(bond3491).
unmarked(bond3491).
has_binding_with(atom_166_14,atom_166_20).
first_bound_atom(bond3492,atom_166_14).
second_bound_atom(bond3492,atom_166_20).
double_bond(bond3492).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3492).
either_ring_or_chain_topology(bond3492).
unmarked(bond3492).
has_binding_with(atom_166_14,atom_166_27).
first_bound_atom(bond3493,atom_166_14).
second_bound_atom(bond3493,atom_166_27).
single_bond(bond3493).
non_stereo_bond(bond3493).
either_ring_or_chain_topology(bond3493).
unmarked(bond3493).
has_binding_with(atom_166_15,atom_166_18).
first_bound_atom(bond3494,atom_166_15).
second_bound_atom(bond3494,atom_166_18).
single_bond(bond3494).
non_stereo_bond(bond3494).
either_ring_or_chain_topology(bond3494).
unmarked(bond3494).
has_binding_with(atom_166_16,atom_166_17).
first_bound_atom(bond3495,atom_166_16).
second_bound_atom(bond3495,atom_166_17).
single_bond(bond3495).
non_stereo_bond(bond3495).
either_ring_or_chain_topology(bond3495).
unmarked(bond3495).
has_binding_with(atom_166_17,atom_166_21).
first_bound_atom(bond3496,atom_166_17).
second_bound_atom(bond3496,atom_166_21).
double_bond(bond3496).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3496).
either_ring_or_chain_topology(bond3496).
unmarked(bond3496).
has_binding_with(atom_166_27,atom_166_28).
first_bound_atom(bond3497,atom_166_27).
second_bound_atom(bond3497,atom_166_28).
single_bond(bond3497).
non_stereo_bond(bond3497).
either_ring_or_chain_topology(bond3497).
unmarked(bond3497).
is_atom(atom_166_1).
atom_number(molecule166,atom_166_1,1).
atom_coordinate_x(atom_166_1,6.9519).
atom_coordinate_y(atom_166_1,-2.6705).
atom_coordinate_z(atom_166_1,0.0000).
atom_symbol(atom_166_1,c).
mass_difference(atom_166_1,0).
charge(atom_166_1,0).
atom_atom_mapping_number(atom_166_1,0).
is_atom(atom_166_2).
atom_number(molecule166,atom_166_2,2).
atom_coordinate_x(atom_166_2,4.6490).
atom_coordinate_y(atom_166_2,-4.0111).
atom_coordinate_z(atom_166_2,0.0000).
atom_symbol(atom_166_2,c).
mass_difference(atom_166_2,0).
charge(atom_166_2,0).
atom_atom_mapping_number(atom_166_2,0).
is_atom(atom_166_3).
atom_number(molecule166,atom_166_3,3).
atom_coordinate_x(atom_166_3,3.4922).
atom_coordinate_y(atom_166_3,-4.6706).
atom_coordinate_z(atom_166_3,0.0000).
atom_symbol(atom_166_3,c).
mass_difference(atom_166_3,0).
charge(atom_166_3,0).
atom_atom_mapping_number(atom_166_3,0).
is_atom(atom_166_4).
atom_number(molecule166,atom_166_4,4).
atom_coordinate_x(atom_166_4,6.9519).
atom_coordinate_y(atom_166_4,-4.0111).
atom_coordinate_z(atom_166_4,0.0000).
atom_symbol(atom_166_4,c).
mass_difference(atom_166_4,0).
charge(atom_166_4,0).
atom_atom_mapping_number(atom_166_4,0).
is_atom(atom_166_5).
atom_number(molecule166,atom_166_5,5).
atom_coordinate_x(atom_166_5,5.7950).
atom_coordinate_y(atom_166_5,-4.6706).
atom_coordinate_z(atom_166_5,0.0000).
atom_symbol(atom_166_5,c).
mass_difference(atom_166_5,0).
charge(atom_166_5,0).
atom_atom_mapping_number(atom_166_5,0).
is_atom(atom_166_6).
atom_number(molecule166,atom_166_6,6).
atom_coordinate_x(atom_166_6,8.2277).
atom_coordinate_y(atom_166_6,-2.2488).
atom_coordinate_z(atom_166_6,0.0000).
atom_symbol(atom_166_6,c).
mass_difference(atom_166_6,0).
charge(atom_166_6,0).
atom_atom_mapping_number(atom_166_6,0).
is_atom(atom_166_7).
atom_number(molecule166,atom_166_7,7).
atom_coordinate_x(atom_166_7,3.4922).
atom_coordinate_y(atom_166_7,-6.0113).
atom_coordinate_z(atom_166_7,0.0000).
atom_symbol(atom_166_7,c).
mass_difference(atom_166_7,0).
charge(atom_166_7,0).
atom_atom_mapping_number(atom_166_7,0).
is_atom(atom_166_8).
atom_number(molecule166,atom_166_8,8).
atom_coordinate_x(atom_166_8,4.6490).
atom_coordinate_y(atom_166_8,-2.6705).
atom_coordinate_z(atom_166_8,0.0000).
atom_symbol(atom_166_8,c).
mass_difference(atom_166_8,0).
charge(atom_166_8,0).
atom_atom_mapping_number(atom_166_8,0).
is_atom(atom_166_9).
atom_number(molecule166,atom_166_9,9).
atom_coordinate_x(atom_166_9,5.7950).
atom_coordinate_y(atom_166_9,-2.0110).
atom_coordinate_z(atom_166_9,0.0000).
atom_symbol(atom_166_9,c).
mass_difference(atom_166_9,0).
charge(atom_166_9,0).
atom_atom_mapping_number(atom_166_9,0).
is_atom(atom_166_10).
atom_number(molecule166,atom_166_10,10).
atom_coordinate_x(atom_166_10,9.0169).
atom_coordinate_y(atom_166_10,-3.3408).
atom_coordinate_z(atom_166_10,0.0000).
atom_symbol(atom_166_10,c).
mass_difference(atom_166_10,0).
charge(atom_166_10,0).
atom_atom_mapping_number(atom_166_10,0).
is_atom(atom_166_11).
atom_number(molecule166,atom_166_11,11).
atom_coordinate_x(atom_166_11,2.3461).
atom_coordinate_y(atom_166_11,-4.0111).
atom_coordinate_z(atom_166_11,0.0000).
atom_symbol(atom_166_11,c).
mass_difference(atom_166_11,0).
charge(atom_166_11,0).
atom_atom_mapping_number(atom_166_11,0).
is_atom(atom_166_12).
atom_number(molecule166,atom_166_12,12).
atom_coordinate_x(atom_166_12,8.2277).
atom_coordinate_y(atom_166_12,-4.4003).
atom_coordinate_z(atom_166_12,0.0000).
atom_symbol(atom_166_12,c).
mass_difference(atom_166_12,0).
charge(atom_166_12,0).
atom_atom_mapping_number(atom_166_12,0).
is_atom(atom_166_13).
atom_number(molecule166,atom_166_13,13).
atom_coordinate_x(atom_166_13,2.3461).
atom_coordinate_y(atom_166_13,-6.6816).
atom_coordinate_z(atom_166_13,0.0000).
atom_symbol(atom_166_13,c).
mass_difference(atom_166_13,0).
charge(atom_166_13,0).
atom_atom_mapping_number(atom_166_13,0).
is_atom(atom_166_14).
atom_number(molecule166,atom_166_14,14).
atom_coordinate_x(atom_166_14,8.5844).
atom_coordinate_y(atom_166_14,-0.9622).
atom_coordinate_z(atom_166_14,0.0000).
atom_symbol(atom_166_14,c).
mass_difference(atom_166_14,0).
charge(atom_166_14,0).
atom_atom_mapping_number(atom_166_14,0).
is_atom(atom_166_15).
atom_number(molecule166,atom_166_15,15).
atom_coordinate_x(atom_166_15,5.7950).
atom_coordinate_y(atom_166_15,-6.0113).
atom_coordinate_z(atom_166_15,0.0000).
atom_symbol(atom_166_15,c).
mass_difference(atom_166_15,0).
charge(atom_166_15,0).
atom_atom_mapping_number(atom_166_15,0).
is_atom(atom_166_16).
atom_number(molecule166,atom_166_16,16).
atom_coordinate_x(atom_166_16,1.1893).
atom_coordinate_y(atom_166_16,-4.6706).
atom_coordinate_z(atom_166_16,0.0000).
atom_symbol(atom_166_16,c).
mass_difference(atom_166_16,0).
charge(atom_166_16,0).
atom_atom_mapping_number(atom_166_16,0).
is_atom(atom_166_17).
atom_number(molecule166,atom_166_17,17).
atom_coordinate_x(atom_166_17,1.1893).
atom_coordinate_y(atom_166_17,-6.0113).
atom_coordinate_z(atom_166_17,0.0000).
atom_symbol(atom_166_17,c).
mass_difference(atom_166_17,0).
charge(atom_166_17,0).
atom_atom_mapping_number(atom_166_17,0).
is_atom(atom_166_18).
atom_number(molecule166,atom_166_18,18).
atom_coordinate_x(atom_166_18,4.6490).
atom_coordinate_y(atom_166_18,-6.6816).
atom_coordinate_z(atom_166_18,0.0000).
atom_symbol(atom_166_18,c).
mass_difference(atom_166_18,0).
charge(atom_166_18,0).
atom_atom_mapping_number(atom_166_18,0).
is_atom(atom_166_19).
atom_number(molecule166,atom_166_19,19).
atom_coordinate_x(atom_166_19,4.6382).
atom_coordinate_y(atom_166_19,-5.1247).
atom_coordinate_z(atom_166_19,0.0000).
atom_symbol(atom_166_19,f).
mass_difference(atom_166_19,0).
charge(atom_166_19,0).
atom_atom_mapping_number(atom_166_19,0).
is_atom(atom_166_20).
atom_number(molecule166,atom_166_20,20).
atom_coordinate_x(atom_166_20,7.6438).
atom_coordinate_y(atom_166_20,0.0000).
atom_coordinate_z(atom_166_20,0.0000).
atom_symbol(atom_166_20,o).
mass_difference(atom_166_20,0).
charge(atom_166_20,0).
atom_atom_mapping_number(atom_166_20,0).
is_atom(atom_166_21).
atom_number(molecule166,atom_166_21,21).
atom_coordinate_x(atom_166_21,0.0000).
atom_coordinate_y(atom_166_21,-6.6924).
atom_coordinate_z(atom_166_21,0.0000).
atom_symbol(atom_166_21,o).
mass_difference(atom_166_21,0).
charge(atom_166_21,0).
atom_atom_mapping_number(atom_166_21,0).
is_atom(atom_166_22).
atom_number(molecule166,atom_166_22,22).
atom_coordinate_x(atom_166_22,9.5575).
atom_coordinate_y(atom_166_22,-2.2488).
atom_coordinate_z(atom_166_22,0.0000).
atom_symbol(atom_166_22,o).
mass_difference(atom_166_22,0).
charge(atom_166_22,0).
atom_atom_mapping_number(atom_166_22,0).
is_atom(atom_166_23).
atom_number(molecule166,atom_166_23,23).
atom_coordinate_x(atom_166_23,6.9519).
atom_coordinate_y(atom_166_23,-1.3082).
atom_coordinate_z(atom_166_23,0.0000).
atom_symbol(atom_166_23,c).
mass_difference(atom_166_23,0).
charge(atom_166_23,0).
atom_atom_mapping_number(atom_166_23,0).
is_atom(atom_166_24).
atom_number(molecule166,atom_166_24,24).
atom_coordinate_x(atom_166_24,3.4705).
atom_coordinate_y(atom_166_24,-1.9785).
atom_coordinate_z(atom_166_24,0.0000).
atom_symbol(atom_166_24,o).
mass_difference(atom_166_24,0).
charge(atom_166_24,0).
atom_atom_mapping_number(atom_166_24,0).
is_atom(atom_166_25).
atom_number(molecule166,atom_166_25,25).
atom_coordinate_x(atom_166_25,3.4922).
atom_coordinate_y(atom_166_25,-3.3408).
atom_coordinate_z(atom_166_25,0.0000).
atom_symbol(atom_166_25,c).
mass_difference(atom_166_25,0).
charge(atom_166_25,0).
atom_atom_mapping_number(atom_166_25,0).
is_atom(atom_166_26).
atom_number(molecule166,atom_166_26,26).
atom_coordinate_x(atom_166_26,10.3467).
atom_coordinate_y(atom_166_26,-3.3300).
atom_coordinate_z(atom_166_26,0.0000).
atom_symbol(atom_166_26,c).
mass_difference(atom_166_26,0).
charge(atom_166_26,0).
atom_atom_mapping_number(atom_166_26,0).
is_atom(atom_166_27).
atom_number(molecule166,atom_166_27,27).
atom_coordinate_x(atom_166_27,9.8710).
atom_coordinate_y(atom_166_27,-0.6271).
atom_coordinate_z(atom_166_27,0.0000).
atom_symbol(atom_166_27,c).
mass_difference(atom_166_27,0).
charge(atom_166_27,0).
atom_atom_mapping_number(atom_166_27,0).
is_atom(atom_166_28).
atom_number(molecule166,atom_166_28,28).
atom_coordinate_x(atom_166_28,10.8116).
atom_coordinate_y(atom_166_28,-1.5893).
atom_coordinate_z(atom_166_28,0.0000).
atom_symbol(atom_166_28,o).
mass_difference(atom_166_28,0).
charge(atom_166_28,0).
atom_atom_mapping_number(atom_166_28,0).
is_atom(atom_166_29).
atom_number(molecule166,atom_166_29,29).
atom_coordinate_x(atom_166_29,5.7950).
atom_coordinate_y(atom_166_29,-3.3408).
atom_coordinate_z(atom_166_29,0.0000).
atom_symbol(atom_166_29,h).
mass_difference(atom_166_29,0).
charge(atom_166_29,0).
atom_atom_mapping_number(atom_166_29,0).
is_atom(atom_166_30).
atom_number(molecule166,atom_166_30,30).
atom_coordinate_x(atom_166_30,6.9519).
atom_coordinate_y(atom_166_30,-5.3410).
atom_coordinate_z(atom_166_30,0.0000).
atom_symbol(atom_166_30,h).
mass_difference(atom_166_30,0).
charge(atom_166_30,0).
atom_atom_mapping_number(atom_166_30,0).
dsstox_rid(molecule166,22473).
dsstox_cid(molecule166,384).
dsstox_generic_sid(molecule166,20384).
% constd01b9e3db35a1205c24a7dacf365287e0d6710e056d1282b3a47cfa8 --> 166_NCTRER_v4b
dsstox_fileid(molecule166,constd01b9e3db35a1205c24a7dacf365287e0d6710e056d1282b3a47cfa8).
structure_formula(molecule166,c22h29fo5).
structure_molecularweight(molecule166,392.4611).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule166,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule166,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule166,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule166,dexamethasone).
% constcd2f0d0c7d5f049009560ab9fff003d19c1e5fab7ac638a666d52885 --> 50-02-2
testsubstance_casrn(molecule166,constcd2f0d0c7d5f049009560ab9fff003d19c1e5fab7ac638a666d52885).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule166,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const161800c511ca75f9d14160db0a8b5a0a69d55ea953406070ae1a0046 --> stereochem, tautomers
chemicalnote(molecule166,const161800c511ca75f9d14160db0a8b5a0a69d55ea953406070ae1a0046).
% const07b85d3adc962d70fb50e133c566fb7064df69fd836d5eb36d0a3518 --> (11beta,16alpha)-9-fluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione
structure_chemicalname_iupac(molecule166,const07b85d3adc962d70fb50e133c566fb7064df69fd836d5eb36d0a3518).
% const60cd0f0f4f9dbeeea6abe404fe8fef3387add1532fb161a439d1b999 --> OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12
structure_smiles(molecule166,const60cd0f0f4f9dbeeea6abe404fe8fef3387add1532fb161a439d1b999).
% const60cd0f0f4f9dbeeea6abe404fe8fef3387add1532fb161a439d1b999 --> OCC(=O)[C@@]4(O)[C@H](C)C[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/CC[C@@H]12
structure_parent_smiles(molecule166,const60cd0f0f4f9dbeeea6abe404fe8fef3387add1532fb161a439d1b999).
% const7b12f1501cebb1ba6ceaa57dbd995b5751b471bc5624817961e7e142 --> InChI=1/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
structure_inchi(molecule166,const7b12f1501cebb1ba6ceaa57dbd995b5751b471bc5624817961e7e142).
% constc0d837718a027ab61905769b8d976b011a8884942fa9374a7df1aab5 --> UREBDLICKHMUKA-CXSFZGCWBM
structure_inchikey(molecule166,constc0d837718a027ab61905769b8d976b011a8884942fa9374a7df1aab5).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule166,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule166,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule166,rat).
% constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430 --> Steroids Without aromatic A ring
chemclass_erb(molecule166,constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430).
er_rba(molecule166,0).
log_er_rba(molecule166,-10000).
mean_er_rba_chemclass(molecule166,1.24).
f1_ring(molecule166,1).
f2_aromaticring(molecule166,0).
f3_phenolicring(molecule166,0).
f4_heteroatom(molecule166,1).
f5_phenol3nphenyl(molecule166,0).
f6_otherkeyfeatures(molecule166,1).
logp(molecule166,1.72).
number_of_atoms(molecule167,28).
number_of_bonds(molecule167,31).
number_of_atom_lists(molecule167,0).
has_binding_with(atom_167_1,atom_167_2).
first_bound_atom(bond3498,atom_167_1).
second_bound_atom(bond3498,atom_167_2).
single_bond(bond3498).
non_stereo_bond(bond3498).
either_ring_or_chain_topology(bond3498).
unmarked(bond3498).
has_binding_with(atom_167_1,atom_167_10).
first_bound_atom(bond3499,atom_167_1).
second_bound_atom(bond3499,atom_167_10).
single_bond(bond3499).
non_stereo_bond(bond3499).
either_ring_or_chain_topology(bond3499).
unmarked(bond3499).
has_binding_with(atom_167_1,atom_167_18).
first_bound_atom(bond3500,atom_167_1).
second_bound_atom(bond3500,atom_167_18).
single_bond(bond3500).
non_stereo_bond(bond3500).
either_ring_or_chain_topology(bond3500).
unmarked(bond3500).
has_binding_with(atom_167_1,atom_167_20).
first_bound_atom(bond3501,atom_167_1).
second_bound_atom(bond3501,atom_167_20).
single_bond(bond3501).
single_bond_up_stereochemistry(bond3501).
either_ring_or_chain_topology(bond3501).
unmarked(bond3501).
has_binding_with(atom_167_2,atom_167_3).
first_bound_atom(bond3502,atom_167_2).
second_bound_atom(bond3502,atom_167_3).
single_bond(bond3502).
non_stereo_bond(bond3502).
either_ring_or_chain_topology(bond3502).
unmarked(bond3502).
has_binding_with(atom_167_2,atom_167_16).
first_bound_atom(bond3503,atom_167_2).
second_bound_atom(bond3503,atom_167_16).
single_bond(bond3503).
non_stereo_bond(bond3503).
either_ring_or_chain_topology(bond3503).
unmarked(bond3503).
has_binding_with(atom_167_2,atom_167_23).
first_bound_atom(bond3504,atom_167_2).
second_bound_atom(bond3504,atom_167_23).
single_bond(bond3504).
single_bond_down_stereochemistry(bond3504).
either_ring_or_chain_topology(bond3504).
unmarked(bond3504).
has_binding_with(atom_167_3,atom_167_4).
first_bound_atom(bond3505,atom_167_3).
second_bound_atom(bond3505,atom_167_4).
single_bond(bond3505).
non_stereo_bond(bond3505).
either_ring_or_chain_topology(bond3505).
unmarked(bond3505).
has_binding_with(atom_167_3,atom_167_8).
first_bound_atom(bond3506,atom_167_3).
second_bound_atom(bond3506,atom_167_8).
single_bond(bond3506).
non_stereo_bond(bond3506).
either_ring_or_chain_topology(bond3506).
unmarked(bond3506).
has_binding_with(atom_167_3,atom_167_21).
first_bound_atom(bond3507,atom_167_3).
second_bound_atom(bond3507,atom_167_21).
single_bond(bond3507).
single_bond_up_stereochemistry(bond3507).
either_ring_or_chain_topology(bond3507).
unmarked(bond3507).
has_binding_with(atom_167_4,atom_167_5).
first_bound_atom(bond3508,atom_167_4).
second_bound_atom(bond3508,atom_167_5).
single_bond(bond3508).
non_stereo_bond(bond3508).
either_ring_or_chain_topology(bond3508).
unmarked(bond3508).
has_binding_with(atom_167_5,atom_167_6).
first_bound_atom(bond3509,atom_167_5).
second_bound_atom(bond3509,atom_167_6).
single_bond(bond3509).
non_stereo_bond(bond3509).
either_ring_or_chain_topology(bond3509).
unmarked(bond3509).
has_binding_with(atom_167_6,atom_167_7).
first_bound_atom(bond3510,atom_167_6).
second_bound_atom(bond3510,atom_167_7).
single_bond(bond3510).
non_stereo_bond(bond3510).
either_ring_or_chain_topology(bond3510).
unmarked(bond3510).
has_binding_with(atom_167_6,atom_167_15).
first_bound_atom(bond3511,atom_167_6).
second_bound_atom(bond3511,atom_167_15).
double_bond(bond3511).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3511).
either_ring_or_chain_topology(bond3511).
unmarked(bond3511).
has_binding_with(atom_167_7,atom_167_8).
first_bound_atom(bond3512,atom_167_7).
second_bound_atom(bond3512,atom_167_8).
single_bond(bond3512).
non_stereo_bond(bond3512).
either_ring_or_chain_topology(bond3512).
unmarked(bond3512).
has_binding_with(atom_167_7,atom_167_11).
first_bound_atom(bond3513,atom_167_7).
second_bound_atom(bond3513,atom_167_11).
single_bond(bond3513).
non_stereo_bond(bond3513).
either_ring_or_chain_topology(bond3513).
unmarked(bond3513).
has_binding_with(atom_167_7,atom_167_24).
first_bound_atom(bond3514,atom_167_7).
second_bound_atom(bond3514,atom_167_24).
single_bond(bond3514).
single_bond_up_stereochemistry(bond3514).
either_ring_or_chain_topology(bond3514).
unmarked(bond3514).
has_binding_with(atom_167_8,atom_167_9).
first_bound_atom(bond3515,atom_167_8).
second_bound_atom(bond3515,atom_167_9).
single_bond(bond3515).
non_stereo_bond(bond3515).
either_ring_or_chain_topology(bond3515).
unmarked(bond3515).
has_binding_with(atom_167_8,atom_167_22).
first_bound_atom(bond3516,atom_167_8).
second_bound_atom(bond3516,atom_167_22).
single_bond(bond3516).
single_bond_down_stereochemistry(bond3516).
either_ring_or_chain_topology(bond3516).
unmarked(bond3516).
has_binding_with(atom_167_9,atom_167_10).
first_bound_atom(bond3517,atom_167_9).
second_bound_atom(bond3517,atom_167_10).
single_bond(bond3517).
non_stereo_bond(bond3517).
either_ring_or_chain_topology(bond3517).
unmarked(bond3517).
has_binding_with(atom_167_9,atom_167_28).
first_bound_atom(bond3518,atom_167_9).
second_bound_atom(bond3518,atom_167_28).
single_bond(bond3518).
single_bond_up_stereochemistry(bond3518).
either_ring_or_chain_topology(bond3518).
unmarked(bond3518).
has_binding_with(atom_167_11,atom_167_12).
first_bound_atom(bond3519,atom_167_11).
second_bound_atom(bond3519,atom_167_12).
single_bond(bond3519).
non_stereo_bond(bond3519).
either_ring_or_chain_topology(bond3519).
unmarked(bond3519).
has_binding_with(atom_167_12,atom_167_13).
first_bound_atom(bond3520,atom_167_12).
second_bound_atom(bond3520,atom_167_13).
single_bond(bond3520).
non_stereo_bond(bond3520).
either_ring_or_chain_topology(bond3520).
unmarked(bond3520).
has_binding_with(atom_167_13,atom_167_14).
first_bound_atom(bond3521,atom_167_13).
second_bound_atom(bond3521,atom_167_14).
double_bond(bond3521).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3521).
either_ring_or_chain_topology(bond3521).
unmarked(bond3521).
has_binding_with(atom_167_13,atom_167_15).
first_bound_atom(bond3522,atom_167_13).
second_bound_atom(bond3522,atom_167_15).
single_bond(bond3522).
non_stereo_bond(bond3522).
either_ring_or_chain_topology(bond3522).
unmarked(bond3522).
has_binding_with(atom_167_16,atom_167_17).
first_bound_atom(bond3523,atom_167_16).
second_bound_atom(bond3523,atom_167_17).
single_bond(bond3523).
non_stereo_bond(bond3523).
either_ring_or_chain_topology(bond3523).
unmarked(bond3523).
has_binding_with(atom_167_17,atom_167_18).
first_bound_atom(bond3524,atom_167_17).
second_bound_atom(bond3524,atom_167_18).
single_bond(bond3524).
non_stereo_bond(bond3524).
either_ring_or_chain_topology(bond3524).
unmarked(bond3524).
has_binding_with(atom_167_18,atom_167_19).
first_bound_atom(bond3525,atom_167_18).
second_bound_atom(bond3525,atom_167_19).
single_bond(bond3525).
single_bond_up_stereochemistry(bond3525).
either_ring_or_chain_topology(bond3525).
unmarked(bond3525).
has_binding_with(atom_167_19,atom_167_25).
first_bound_atom(bond3526,atom_167_19).
second_bound_atom(bond3526,atom_167_25).
double_bond(bond3526).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3526).
either_ring_or_chain_topology(bond3526).
unmarked(bond3526).
has_binding_with(atom_167_19,atom_167_26).
first_bound_atom(bond3527,atom_167_19).
second_bound_atom(bond3527,atom_167_26).
single_bond(bond3527).
non_stereo_bond(bond3527).
either_ring_or_chain_topology(bond3527).
unmarked(bond3527).
has_binding_with(atom_167_26,atom_167_27).
first_bound_atom(bond3528,atom_167_26).
second_bound_atom(bond3528,atom_167_27).
single_bond(bond3528).
non_stereo_bond(bond3528).
either_ring_or_chain_topology(bond3528).
unmarked(bond3528).
is_atom(atom_167_1).
atom_number(molecule167,atom_167_1,1).
atom_coordinate_x(atom_167_1,6.8935).
atom_coordinate_y(atom_167_1,-2.6917).
atom_coordinate_z(atom_167_1,0.0000).
atom_symbol(atom_167_1,c).
mass_difference(atom_167_1,0).
charge(atom_167_1,0).
atom_atom_mapping_number(atom_167_1,0).
is_atom(atom_167_2).
atom_number(molecule167,atom_167_2,2).
atom_coordinate_x(atom_167_2,6.8935).
atom_coordinate_y(atom_167_2,-4.0157).
atom_coordinate_z(atom_167_2,0.0000).
atom_symbol(atom_167_2,c).
mass_difference(atom_167_2,0).
charge(atom_167_2,0).
atom_atom_mapping_number(atom_167_2,0).
is_atom(atom_167_3).
atom_number(molecule167,atom_167_3,3).
atom_coordinate_x(atom_167_3,5.7445).
atom_coordinate_y(atom_167_3,-4.6832).
atom_coordinate_z(atom_167_3,0.0000).
atom_symbol(atom_167_3,c).
mass_difference(atom_167_3,0).
charge(atom_167_3,0).
atom_atom_mapping_number(atom_167_3,0).
is_atom(atom_167_4).
atom_number(molecule167,atom_167_4,4).
atom_coordinate_x(atom_167_4,5.7445).
atom_coordinate_y(atom_167_4,-6.0072).
atom_coordinate_z(atom_167_4,0.0000).
atom_symbol(atom_167_4,c).
mass_difference(atom_167_4,0).
charge(atom_167_4,0).
atom_atom_mapping_number(atom_167_4,0).
is_atom(atom_167_5).
atom_number(molecule167,atom_167_5,5).
atom_coordinate_x(atom_167_5,4.5956).
atom_coordinate_y(atom_167_5,-6.6746).
atom_coordinate_z(atom_167_5,0.0000).
atom_symbol(atom_167_5,c).
mass_difference(atom_167_5,0).
charge(atom_167_5,0).
atom_atom_mapping_number(atom_167_5,0).
is_atom(atom_167_6).
atom_number(molecule167,atom_167_6,6).
atom_coordinate_x(atom_167_6,3.4467).
atom_coordinate_y(atom_167_6,-6.0072).
atom_coordinate_z(atom_167_6,0.0000).
atom_symbol(atom_167_6,c).
mass_difference(atom_167_6,0).
charge(atom_167_6,0).
atom_atom_mapping_number(atom_167_6,0).
is_atom(atom_167_7).
atom_number(molecule167,atom_167_7,7).
atom_coordinate_x(atom_167_7,3.4467).
atom_coordinate_y(atom_167_7,-4.6832).
atom_coordinate_z(atom_167_7,0.0000).
atom_symbol(atom_167_7,c).
mass_difference(atom_167_7,0).
charge(atom_167_7,0).
atom_atom_mapping_number(atom_167_7,0).
is_atom(atom_167_8).
atom_number(molecule167,atom_167_8,8).
atom_coordinate_x(atom_167_8,4.5956).
atom_coordinate_y(atom_167_8,-4.0157).
atom_coordinate_z(atom_167_8,0.0000).
atom_symbol(atom_167_8,c).
mass_difference(atom_167_8,0).
charge(atom_167_8,0).
atom_atom_mapping_number(atom_167_8,0).
is_atom(atom_167_9).
atom_number(molecule167,atom_167_9,9).
atom_coordinate_x(atom_167_9,4.5956).
atom_coordinate_y(atom_167_9,-2.6917).
atom_coordinate_z(atom_167_9,0.0000).
atom_symbol(atom_167_9,c).
mass_difference(atom_167_9,0).
charge(atom_167_9,0).
atom_atom_mapping_number(atom_167_9,0).
is_atom(atom_167_10).
atom_number(molecule167,atom_167_10,10).
atom_coordinate_x(atom_167_10,5.7445).
atom_coordinate_y(atom_167_10,-2.0352).
atom_coordinate_z(atom_167_10,0.0000).
atom_symbol(atom_167_10,c).
mass_difference(atom_167_10,0).
charge(atom_167_10,0).
atom_atom_mapping_number(atom_167_10,0).
is_atom(atom_167_11).
atom_number(molecule167,atom_167_11,11).
atom_coordinate_x(atom_167_11,2.2978).
atom_coordinate_y(atom_167_11,-4.0157).
atom_coordinate_z(atom_167_11,0.0000).
atom_symbol(atom_167_11,c).
mass_difference(atom_167_11,0).
charge(atom_167_11,0).
atom_atom_mapping_number(atom_167_11,0).
is_atom(atom_167_12).
atom_number(molecule167,atom_167_12,12).
atom_coordinate_x(atom_167_12,1.1489).
atom_coordinate_y(atom_167_12,-4.6832).
atom_coordinate_z(atom_167_12,0.0000).
atom_symbol(atom_167_12,c).
mass_difference(atom_167_12,0).
charge(atom_167_12,0).
atom_atom_mapping_number(atom_167_12,0).
is_atom(atom_167_13).
atom_number(molecule167,atom_167_13,13).
atom_coordinate_x(atom_167_13,1.1489).
atom_coordinate_y(atom_167_13,-6.0072).
atom_coordinate_z(atom_167_13,0.0000).
atom_symbol(atom_167_13,c).
mass_difference(atom_167_13,0).
charge(atom_167_13,0).
atom_atom_mapping_number(atom_167_13,0).
is_atom(atom_167_14).
atom_number(molecule167,atom_167_14,14).
atom_coordinate_x(atom_167_14,0.0000).
atom_coordinate_y(atom_167_14,-6.6746).
atom_coordinate_z(atom_167_14,0.0000).
atom_symbol(atom_167_14,o).
mass_difference(atom_167_14,0).
charge(atom_167_14,0).
atom_atom_mapping_number(atom_167_14,0).
is_atom(atom_167_15).
atom_number(molecule167,atom_167_15,15).
atom_coordinate_x(atom_167_15,2.2978).
atom_coordinate_y(atom_167_15,-6.6746).
atom_coordinate_z(atom_167_15,0.0000).
atom_symbol(atom_167_15,c).
mass_difference(atom_167_15,0).
charge(atom_167_15,0).
atom_atom_mapping_number(atom_167_15,0).
is_atom(atom_167_16).
atom_number(molecule167,atom_167_16,16).
atom_coordinate_x(atom_167_16,8.1627).
atom_coordinate_y(atom_167_16,-4.4315).
atom_coordinate_z(atom_167_16,0.0000).
atom_symbol(atom_167_16,c).
mass_difference(atom_167_16,0).
charge(atom_167_16,0).
atom_atom_mapping_number(atom_167_16,0).
is_atom(atom_167_17).
atom_number(molecule167,atom_167_17,17).
atom_coordinate_x(atom_167_17,8.9396).
atom_coordinate_y(atom_167_17,-3.3592).
atom_coordinate_z(atom_167_17,0.0000).
atom_symbol(atom_167_17,c).
mass_difference(atom_167_17,0).
charge(atom_167_17,0).
atom_atom_mapping_number(atom_167_17,0).
is_atom(atom_167_18).
atom_number(molecule167,atom_167_18,18).
atom_coordinate_x(atom_167_18,8.1627).
atom_coordinate_y(atom_167_18,-2.2869).
atom_coordinate_z(atom_167_18,0.0000).
atom_symbol(atom_167_18,c).
mass_difference(atom_167_18,0).
charge(atom_167_18,0).
atom_atom_mapping_number(atom_167_18,0).
is_atom(atom_167_19).
atom_number(molecule167,atom_167_19,19).
atom_coordinate_x(atom_167_19,8.5676).
atom_coordinate_y(atom_167_19,-1.0176).
atom_coordinate_z(atom_167_19,0.0000).
atom_symbol(atom_167_19,c).
mass_difference(atom_167_19,0).
charge(atom_167_19,0).
atom_atom_mapping_number(atom_167_19,0).
is_atom(atom_167_20).
atom_number(molecule167,atom_167_20,20).
atom_coordinate_x(atom_167_20,6.9044).
atom_coordinate_y(atom_167_20,-1.3021).
atom_coordinate_z(atom_167_20,0.0000).
atom_symbol(atom_167_20,c).
mass_difference(atom_167_20,0).
charge(atom_167_20,0).
atom_atom_mapping_number(atom_167_20,0).
is_atom(atom_167_21).
atom_number(molecule167,atom_167_21,21).
atom_coordinate_x(atom_167_21,5.7445).
atom_coordinate_y(atom_167_21,-3.4905).
atom_coordinate_z(atom_167_21,0.0000).
atom_symbol(atom_167_21,h).
mass_difference(atom_167_21,0).
charge(atom_167_21,0).
atom_atom_mapping_number(atom_167_21,0).
is_atom(atom_167_22).
atom_number(molecule167,atom_167_22,22).
atom_coordinate_x(atom_167_22,4.5956).
atom_coordinate_y(atom_167_22,-5.3944).
atom_coordinate_z(atom_167_22,0.0000).
atom_symbol(atom_167_22,h).
mass_difference(atom_167_22,0).
charge(atom_167_22,0).
atom_atom_mapping_number(atom_167_22,0).
is_atom(atom_167_23).
atom_number(molecule167,atom_167_23,23).
atom_coordinate_x(atom_167_23,6.9591).
atom_coordinate_y(atom_167_23,-5.3944).
atom_coordinate_z(atom_167_23,0.0000).
atom_symbol(atom_167_23,h).
mass_difference(atom_167_23,0).
charge(atom_167_23,0).
atom_atom_mapping_number(atom_167_23,0).
is_atom(atom_167_24).
atom_number(molecule167,atom_167_24,24).
atom_coordinate_x(atom_167_24,3.3920).
atom_coordinate_y(atom_167_24,-3.0528).
atom_coordinate_z(atom_167_24,0.0000).
atom_symbol(atom_167_24,c).
mass_difference(atom_167_24,0).
charge(atom_167_24,0).
atom_atom_mapping_number(atom_167_24,0).
is_atom(atom_167_25).
atom_number(molecule167,atom_167_25,25).
atom_coordinate_x(atom_167_25,8.1299).
atom_coordinate_y(atom_167_25,0.0000).
atom_coordinate_z(atom_167_25,0.0000).
atom_symbol(atom_167_25,o).
mass_difference(atom_167_25,0).
charge(atom_167_25,0).
atom_atom_mapping_number(atom_167_25,0).
is_atom(atom_167_26).
atom_number(molecule167,atom_167_26,26).
atom_coordinate_x(atom_167_26,9.7165).
atom_coordinate_y(atom_167_26,-0.5580).
atom_coordinate_z(atom_167_26,0.0000).
atom_symbol(atom_167_26,c).
mass_difference(atom_167_26,0).
charge(atom_167_26,0).
atom_atom_mapping_number(atom_167_26,0).
is_atom(atom_167_27).
atom_number(molecule167,atom_167_27,27).
atom_coordinate_x(atom_167_27,10.9420).
atom_coordinate_y(atom_167_27,-1.4115).
atom_coordinate_z(atom_167_27,0.0000).
atom_symbol(atom_167_27,o).
mass_difference(atom_167_27,0).
charge(atom_167_27,0).
atom_atom_mapping_number(atom_167_27,0).
is_atom(atom_167_28).
atom_number(molecule167,atom_167_28,28).
atom_coordinate_x(atom_167_28,3.6875).
atom_coordinate_y(atom_167_28,-1.8820).
atom_coordinate_z(atom_167_28,0.0000).
atom_symbol(atom_167_28,o).
mass_difference(atom_167_28,0).
charge(atom_167_28,0).
atom_atom_mapping_number(atom_167_28,0).
dsstox_rid(molecule167,22474).
dsstox_cid(molecule167,2474).
dsstox_generic_sid(molecule167,22474).
% const362c129bcd5d2a38dc227eaf2a895f52a624df0d0136cbac5c9b4905 --> 167_NCTRER_v4b
dsstox_fileid(molecule167,const362c129bcd5d2a38dc227eaf2a895f52a624df0d0136cbac5c9b4905).
structure_formula(molecule167,c21h30o4).
structure_molecularweight(molecule167,346.4605).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule167,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule167,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule167,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule167,corticosterone).
% constc6e79f6a201514d60874ad99a097df205c684cfa1d6c0ae112844d4c --> 50-22-6
testsubstance_casrn(molecule167,constc6e79f6a201514d60874ad99a097df205c684cfa1d6c0ae112844d4c).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule167,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule167,stereochem).
% const654c0441947ed364176049afb3b43a1c331792c1ff7b3df78fe3a950 --> (11beta)-11,21-dihydroxypregn-4-ene-3,20-dione
structure_chemicalname_iupac(molecule167,const654c0441947ed364176049afb3b43a1c331792c1ff7b3df78fe3a950).
% const06292611d17148837877506b8984579f273dd9b3801841135cca9b72 --> [C@]12([C@]([C@@]3(CCC4[C@@]([C@@]([C@H](C1)O)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)CO)[H])C
structure_smiles(molecule167,const06292611d17148837877506b8984579f273dd9b3801841135cca9b72).
% const06292611d17148837877506b8984579f273dd9b3801841135cca9b72 --> [C@]12([C@]([C@@]3(CCC4[C@@]([C@@]([C@H](C1)O)3[H])(CCC(=O)C=4)C)[H])(CC[C@H]2C(=O)CO)[H])C
structure_parent_smiles(molecule167,const06292611d17148837877506b8984579f273dd9b3801841135cca9b72).
% constf99102803c4f5fda4efaee193c322115fc6dc59dceb0ebcf2950033e --> InChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
structure_inchi(molecule167,constf99102803c4f5fda4efaee193c322115fc6dc59dceb0ebcf2950033e).
% const2806ca9a15b765fd9198395f3045b18b405e5dba8f8d1519d5c93939 --> OMFXVFTZEKFJBZ-HJTSIMOOBD
structure_inchikey(molecule167,const2806ca9a15b765fd9198395f3045b18b405e5dba8f8d1519d5c93939).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule167,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule167,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule167,rat).
% constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430 --> Steroids Without aromatic A ring
chemclass_erb(molecule167,constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430).
er_rba(molecule167,0).
log_er_rba(molecule167,-10000).
mean_er_rba_chemclass(molecule167,1.24).
f1_ring(molecule167,1).
f2_aromaticring(molecule167,0).
f3_phenolicring(molecule167,0).
f4_heteroatom(molecule167,1).
f5_phenol3nphenyl(molecule167,0).
f6_otherkeyfeatures(molecule167,1).
logp(molecule167,1.99).
number_of_atoms(molecule168,14).
number_of_bonds(molecule168,15).
number_of_atom_lists(molecule168,0).
has_binding_with(atom_168_1,atom_168_2).
first_bound_atom(bond3529,atom_168_1).
second_bound_atom(bond3529,atom_168_2).
double_bond(bond3529).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3529).
either_ring_or_chain_topology(bond3529).
unmarked(bond3529).
has_binding_with(atom_168_2,atom_168_3).
first_bound_atom(bond3530,atom_168_2).
second_bound_atom(bond3530,atom_168_3).
single_bond(bond3530).
non_stereo_bond(bond3530).
either_ring_or_chain_topology(bond3530).
unmarked(bond3530).
has_binding_with(atom_168_2,atom_168_12).
first_bound_atom(bond3531,atom_168_2).
second_bound_atom(bond3531,atom_168_12).
single_bond(bond3531).
non_stereo_bond(bond3531).
either_ring_or_chain_topology(bond3531).
unmarked(bond3531).
has_binding_with(atom_168_3,atom_168_4).
first_bound_atom(bond3532,atom_168_3).
second_bound_atom(bond3532,atom_168_4).
double_bond(bond3532).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3532).
either_ring_or_chain_topology(bond3532).
unmarked(bond3532).
has_binding_with(atom_168_3,atom_168_7).
first_bound_atom(bond3533,atom_168_3).
second_bound_atom(bond3533,atom_168_7).
single_bond(bond3533).
non_stereo_bond(bond3533).
either_ring_or_chain_topology(bond3533).
unmarked(bond3533).
has_binding_with(atom_168_4,atom_168_5).
first_bound_atom(bond3534,atom_168_4).
second_bound_atom(bond3534,atom_168_5).
single_bond(bond3534).
non_stereo_bond(bond3534).
either_ring_or_chain_topology(bond3534).
unmarked(bond3534).
has_binding_with(atom_168_4,atom_168_9).
first_bound_atom(bond3535,atom_168_4).
second_bound_atom(bond3535,atom_168_9).
single_bond(bond3535).
non_stereo_bond(bond3535).
either_ring_or_chain_topology(bond3535).
unmarked(bond3535).
has_binding_with(atom_168_5,atom_168_6).
first_bound_atom(bond3536,atom_168_5).
second_bound_atom(bond3536,atom_168_6).
double_bond(bond3536).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3536).
either_ring_or_chain_topology(bond3536).
unmarked(bond3536).
has_binding_with(atom_168_6,atom_168_7).
first_bound_atom(bond3537,atom_168_6).
second_bound_atom(bond3537,atom_168_7).
single_bond(bond3537).
non_stereo_bond(bond3537).
either_ring_or_chain_topology(bond3537).
unmarked(bond3537).
has_binding_with(atom_168_7,atom_168_8).
first_bound_atom(bond3538,atom_168_7).
second_bound_atom(bond3538,atom_168_8).
single_bond(bond3538).
non_stereo_bond(bond3538).
either_ring_or_chain_topology(bond3538).
unmarked(bond3538).
has_binding_with(atom_168_9,atom_168_10).
first_bound_atom(bond3539,atom_168_9).
second_bound_atom(bond3539,atom_168_10).
single_bond(bond3539).
non_stereo_bond(bond3539).
either_ring_or_chain_topology(bond3539).
unmarked(bond3539).
has_binding_with(atom_168_9,atom_168_14).
first_bound_atom(bond3540,atom_168_9).
second_bound_atom(bond3540,atom_168_14).
single_bond(bond3540).
non_stereo_bond(bond3540).
either_ring_or_chain_topology(bond3540).
unmarked(bond3540).
has_binding_with(atom_168_10,atom_168_11).
first_bound_atom(bond3541,atom_168_10).
second_bound_atom(bond3541,atom_168_11).
double_bond(bond3541).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3541).
either_ring_or_chain_topology(bond3541).
unmarked(bond3541).
has_binding_with(atom_168_10,atom_168_12).
first_bound_atom(bond3542,atom_168_10).
second_bound_atom(bond3542,atom_168_12).
single_bond(bond3542).
non_stereo_bond(bond3542).
either_ring_or_chain_topology(bond3542).
unmarked(bond3542).
has_binding_with(atom_168_12,atom_168_13).
first_bound_atom(bond3543,atom_168_12).
second_bound_atom(bond3543,atom_168_13).
single_bond(bond3543).
non_stereo_bond(bond3543).
either_ring_or_chain_topology(bond3543).
unmarked(bond3543).
is_atom(atom_168_1).
atom_number(molecule168,atom_168_1,1).
atom_coordinate_x(atom_168_1,3.9864).
atom_coordinate_y(atom_168_1,-4.6079).
atom_coordinate_z(atom_168_1,0.0000).
atom_symbol(atom_168_1,o).
mass_difference(atom_168_1,0).
charge(atom_168_1,0).
atom_atom_mapping_number(atom_168_1,0).
is_atom(atom_168_2).
atom_number(molecule168,atom_168_2,2).
atom_coordinate_x(atom_168_2,3.3272).
atom_coordinate_y(atom_168_2,-3.4590).
atom_coordinate_z(atom_168_2,0.0000).
atom_symbol(atom_168_2,c).
mass_difference(atom_168_2,0).
charge(atom_168_2,0).
atom_atom_mapping_number(atom_168_2,0).
is_atom(atom_168_3).
atom_number(molecule168,atom_168_3,3).
atom_coordinate_x(atom_168_3,3.9864).
atom_coordinate_y(atom_168_3,-2.3039).
atom_coordinate_z(atom_168_3,0.0000).
atom_symbol(atom_168_3,c).
mass_difference(atom_168_3,0).
charge(atom_168_3,0).
atom_atom_mapping_number(atom_168_3,0).
is_atom(atom_168_4).
atom_number(molecule168,atom_168_4,4).
atom_coordinate_x(atom_168_4,3.3272).
atom_coordinate_y(atom_168_4,-1.1551).
atom_coordinate_z(atom_168_4,0.0000).
atom_symbol(atom_168_4,c).
mass_difference(atom_168_4,0).
charge(atom_168_4,0).
atom_atom_mapping_number(atom_168_4,0).
is_atom(atom_168_5).
atom_number(molecule168,atom_168_5,5).
atom_coordinate_x(atom_168_5,4.2124).
atom_coordinate_y(atom_168_5,-0.1632).
atom_coordinate_z(atom_168_5,0.0000).
atom_symbol(atom_168_5,n).
mass_difference(atom_168_5,0).
charge(atom_168_5,0).
atom_atom_mapping_number(atom_168_5,0).
is_atom(atom_168_6).
atom_number(molecule168,atom_168_6,6).
atom_coordinate_x(atom_168_6,5.4302).
atom_coordinate_y(atom_168_6,-0.7031).
atom_coordinate_z(atom_168_6,0.0000).
atom_symbol(atom_168_6,c).
mass_difference(atom_168_6,0).
charge(atom_168_6,0).
atom_atom_mapping_number(atom_168_6,0).
is_atom(atom_168_7).
atom_number(molecule168,atom_168_7,7).
atom_coordinate_x(atom_168_7,5.2921).
atom_coordinate_y(atom_168_7,-2.0277).
atom_coordinate_z(atom_168_7,0.0000).
atom_symbol(atom_168_7,n).
mass_difference(atom_168_7,0).
charge(atom_168_7,0).
atom_atom_mapping_number(atom_168_7,0).
is_atom(atom_168_8).
atom_number(molecule168,atom_168_8,8).
atom_coordinate_x(atom_168_8,6.2777).
atom_coordinate_y(atom_168_8,-2.9192).
atom_coordinate_z(atom_168_8,0.0000).
atom_symbol(atom_168_8,c).
mass_difference(atom_168_8,0).
charge(atom_168_8,0).
atom_atom_mapping_number(atom_168_8,0).
is_atom(atom_168_9).
atom_number(molecule168,atom_168_9,9).
atom_coordinate_x(atom_168_9,1.9963).
atom_coordinate_y(atom_168_9,-1.1551).
atom_coordinate_z(atom_168_9,0.0000).
atom_symbol(atom_168_9,n).
mass_difference(atom_168_9,0).
charge(atom_168_9,0).
atom_atom_mapping_number(atom_168_9,0).
is_atom(atom_168_10).
atom_number(molecule168,atom_168_10,10).
atom_coordinate_x(atom_168_10,1.3309).
atom_coordinate_y(atom_168_10,-2.3039).
atom_coordinate_z(atom_168_10,0.0000).
atom_symbol(atom_168_10,c).
mass_difference(atom_168_10,0).
charge(atom_168_10,0).
atom_atom_mapping_number(atom_168_10,0).
is_atom(atom_168_11).
atom_number(molecule168,atom_168_11,11).
atom_coordinate_x(atom_168_11,0.0000).
atom_coordinate_y(atom_168_11,-2.3039).
atom_coordinate_z(atom_168_11,0.0000).
atom_symbol(atom_168_11,o).
mass_difference(atom_168_11,0).
charge(atom_168_11,0).
atom_atom_mapping_number(atom_168_11,0).
is_atom(atom_168_12).
atom_number(molecule168,atom_168_12,12).
atom_coordinate_x(atom_168_12,1.9963).
atom_coordinate_y(atom_168_12,-3.4590).
atom_coordinate_z(atom_168_12,0.0000).
atom_symbol(atom_168_12,n).
mass_difference(atom_168_12,0).
charge(atom_168_12,0).
atom_atom_mapping_number(atom_168_12,0).
is_atom(atom_168_13).
atom_number(molecule168,atom_168_13,13).
atom_coordinate_x(atom_168_13,1.3309).
atom_coordinate_y(atom_168_13,-4.6079).
atom_coordinate_z(atom_168_13,0.0000).
atom_symbol(atom_168_13,c).
mass_difference(atom_168_13,0).
charge(atom_168_13,0).
atom_atom_mapping_number(atom_168_13,0).
is_atom(atom_168_14).
atom_number(molecule168,atom_168_14,14).
atom_coordinate_x(atom_168_14,1.3309).
atom_coordinate_y(atom_168_14,0.0000).
atom_coordinate_z(atom_168_14,0.0000).
atom_symbol(atom_168_14,c).
mass_difference(atom_168_14,0).
charge(atom_168_14,0).
atom_atom_mapping_number(atom_168_14,0).
dsstox_rid(molecule168,22475).
dsstox_cid(molecule168,232).
dsstox_generic_sid(molecule168,20232).
% const67c7f5fca9262d5e582437a06c72d482c6200e4c782957bb980c6f10 --> 168_NCTRER_v4b
dsstox_fileid(molecule168,const67c7f5fca9262d5e582437a06c72d482c6200e4c782957bb980c6f10).
structure_formula(molecule168,c8h10n4o2).
structure_molecularweight(molecule168,194.1906).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule168,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule168,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule168,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule168,caffeine).
% const58e0497c3d104cb5ab6642655d6e4d4101bf48d1fbfd5bdd4981b6c7 --> 58-08-2
testsubstance_casrn(molecule168,const58e0497c3d104cb5ab6642655d6e4d4101bf48d1fbfd5bdd4981b6c7).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule168,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% consta608788f118a924c1a69e55e1a15937727b3dc8f8f8028a5253a5a65 --> 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
structure_chemicalname_iupac(molecule168,consta608788f118a924c1a69e55e1a15937727b3dc8f8f8028a5253a5a65).
% const63408de7da8d765c09649cda63fd57194566af1c4bc393321b898f8e --> O=C1C2=C(N=CN2C)N(C(=O)N1C)C
structure_smiles(molecule168,const63408de7da8d765c09649cda63fd57194566af1c4bc393321b898f8e).
% const63408de7da8d765c09649cda63fd57194566af1c4bc393321b898f8e --> O=C1C2=C(N=CN2C)N(C(=O)N1C)C
structure_parent_smiles(molecule168,const63408de7da8d765c09649cda63fd57194566af1c4bc393321b898f8e).
% const81ea0ce443658f7134c51bf17e77fd42231573105451596f4d31f11a --> InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
structure_inchi(molecule168,const81ea0ce443658f7134c51bf17e77fd42231573105451596f4d31f11a).
% conste77c829ba1207b10edcc659105e654b67c17e19e4f7331aa020a354a --> RYYVLZVUVIJVGH-UHFFFAOYAW
structure_inchikey(molecule168,conste77c829ba1207b10edcc659105e654b67c17e19e4f7331aa020a354a).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule168,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule168,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule168,rat).
chemclass_erb(molecule168,misc).
er_rba(molecule168,0).
log_er_rba(molecule168,-10000).
f1_ring(molecule168,1).
f2_aromaticring(molecule168,1).
f3_phenolicring(molecule168,0).
f4_heteroatom(molecule168,0).
f5_phenol3nphenyl(molecule168,0).
f6_otherkeyfeatures(molecule168,0).
logp(molecule168,0.16).
number_of_atoms(molecule169,23).
number_of_bonds(molecule169,25).
number_of_atom_lists(molecule169,0).
has_binding_with(atom_169_1,atom_169_2).
first_bound_atom(bond3544,atom_169_1).
second_bound_atom(bond3544,atom_169_2).
double_bond(bond3544).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3544).
either_ring_or_chain_topology(bond3544).
unmarked(bond3544).
has_binding_with(atom_169_1,atom_169_6).
first_bound_atom(bond3545,atom_169_1).
second_bound_atom(bond3545,atom_169_6).
single_bond(bond3545).
non_stereo_bond(bond3545).
either_ring_or_chain_topology(bond3545).
unmarked(bond3545).
has_binding_with(atom_169_2,atom_169_3).
first_bound_atom(bond3546,atom_169_2).
second_bound_atom(bond3546,atom_169_3).
single_bond(bond3546).
non_stereo_bond(bond3546).
either_ring_or_chain_topology(bond3546).
unmarked(bond3546).
has_binding_with(atom_169_3,atom_169_4).
first_bound_atom(bond3547,atom_169_3).
second_bound_atom(bond3547,atom_169_4).
double_bond(bond3547).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3547).
either_ring_or_chain_topology(bond3547).
unmarked(bond3547).
has_binding_with(atom_169_4,atom_169_5).
first_bound_atom(bond3548,atom_169_4).
second_bound_atom(bond3548,atom_169_5).
single_bond(bond3548).
non_stereo_bond(bond3548).
either_ring_or_chain_topology(bond3548).
unmarked(bond3548).
has_binding_with(atom_169_5,atom_169_6).
first_bound_atom(bond3549,atom_169_5).
second_bound_atom(bond3549,atom_169_6).
double_bond(bond3549).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3549).
either_ring_or_chain_topology(bond3549).
unmarked(bond3549).
has_binding_with(atom_169_6,atom_169_7).
first_bound_atom(bond3550,atom_169_6).
second_bound_atom(bond3550,atom_169_7).
single_bond(bond3550).
non_stereo_bond(bond3550).
either_ring_or_chain_topology(bond3550).
unmarked(bond3550).
has_binding_with(atom_169_7,atom_169_8).
first_bound_atom(bond3551,atom_169_7).
second_bound_atom(bond3551,atom_169_8).
single_bond(bond3551).
non_stereo_bond(bond3551).
either_ring_or_chain_topology(bond3551).
unmarked(bond3551).
has_binding_with(atom_169_8,atom_169_9).
first_bound_atom(bond3552,atom_169_8).
second_bound_atom(bond3552,atom_169_9).
double_bond(bond3552).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3552).
either_ring_or_chain_topology(bond3552).
unmarked(bond3552).
has_binding_with(atom_169_8,atom_169_10).
first_bound_atom(bond3553,atom_169_8).
second_bound_atom(bond3553,atom_169_10).
single_bond(bond3553).
non_stereo_bond(bond3553).
either_ring_or_chain_topology(bond3553).
unmarked(bond3553).
has_binding_with(atom_169_8,atom_169_17).
first_bound_atom(bond3554,atom_169_8).
second_bound_atom(bond3554,atom_169_17).
single_bond(bond3554).
non_stereo_bond(bond3554).
either_ring_or_chain_topology(bond3554).
unmarked(bond3554).
has_binding_with(atom_169_10,atom_169_11).
first_bound_atom(bond3555,atom_169_10).
second_bound_atom(bond3555,atom_169_11).
single_bond(bond3555).
non_stereo_bond(bond3555).
either_ring_or_chain_topology(bond3555).
unmarked(bond3555).
has_binding_with(atom_169_11,atom_169_12).
first_bound_atom(bond3556,atom_169_11).
second_bound_atom(bond3556,atom_169_12).
double_bond(bond3556).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3556).
either_ring_or_chain_topology(bond3556).
unmarked(bond3556).
has_binding_with(atom_169_11,atom_169_16).
first_bound_atom(bond3557,atom_169_11).
second_bound_atom(bond3557,atom_169_16).
single_bond(bond3557).
non_stereo_bond(bond3557).
either_ring_or_chain_topology(bond3557).
unmarked(bond3557).
has_binding_with(atom_169_12,atom_169_13).
first_bound_atom(bond3558,atom_169_12).
second_bound_atom(bond3558,atom_169_13).
single_bond(bond3558).
non_stereo_bond(bond3558).
either_ring_or_chain_topology(bond3558).
unmarked(bond3558).
has_binding_with(atom_169_13,atom_169_14).
first_bound_atom(bond3559,atom_169_13).
second_bound_atom(bond3559,atom_169_14).
double_bond(bond3559).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3559).
either_ring_or_chain_topology(bond3559).
unmarked(bond3559).
has_binding_with(atom_169_14,atom_169_15).
first_bound_atom(bond3560,atom_169_14).
second_bound_atom(bond3560,atom_169_15).
single_bond(bond3560).
non_stereo_bond(bond3560).
either_ring_or_chain_topology(bond3560).
unmarked(bond3560).
has_binding_with(atom_169_15,atom_169_16).
first_bound_atom(bond3561,atom_169_15).
second_bound_atom(bond3561,atom_169_16).
double_bond(bond3561).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3561).
either_ring_or_chain_topology(bond3561).
unmarked(bond3561).
has_binding_with(atom_169_17,atom_169_18).
first_bound_atom(bond3562,atom_169_17).
second_bound_atom(bond3562,atom_169_18).
single_bond(bond3562).
non_stereo_bond(bond3562).
either_ring_or_chain_topology(bond3562).
unmarked(bond3562).
has_binding_with(atom_169_18,atom_169_19).
first_bound_atom(bond3563,atom_169_18).
second_bound_atom(bond3563,atom_169_19).
double_bond(bond3563).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3563).
either_ring_or_chain_topology(bond3563).
unmarked(bond3563).
has_binding_with(atom_169_18,atom_169_23).
first_bound_atom(bond3564,atom_169_18).
second_bound_atom(bond3564,atom_169_23).
single_bond(bond3564).
non_stereo_bond(bond3564).
either_ring_or_chain_topology(bond3564).
unmarked(bond3564).
has_binding_with(atom_169_19,atom_169_20).
first_bound_atom(bond3565,atom_169_19).
second_bound_atom(bond3565,atom_169_20).
single_bond(bond3565).
non_stereo_bond(bond3565).
either_ring_or_chain_topology(bond3565).
unmarked(bond3565).
has_binding_with(atom_169_20,atom_169_21).
first_bound_atom(bond3566,atom_169_20).
second_bound_atom(bond3566,atom_169_21).
double_bond(bond3566).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3566).
either_ring_or_chain_topology(bond3566).
unmarked(bond3566).
has_binding_with(atom_169_21,atom_169_22).
first_bound_atom(bond3567,atom_169_21).
second_bound_atom(bond3567,atom_169_22).
single_bond(bond3567).
non_stereo_bond(bond3567).
either_ring_or_chain_topology(bond3567).
unmarked(bond3567).
has_binding_with(atom_169_22,atom_169_23).
first_bound_atom(bond3568,atom_169_22).
second_bound_atom(bond3568,atom_169_23).
double_bond(bond3568).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3568).
either_ring_or_chain_topology(bond3568).
unmarked(bond3568).
is_atom(atom_169_1).
atom_number(molecule169,atom_169_1,1).
atom_coordinate_x(atom_169_1,1.9924).
atom_coordinate_y(atom_169_1,-6.9547).
atom_coordinate_z(atom_169_1,0.0000).
atom_symbol(atom_169_1,c).
mass_difference(atom_169_1,0).
charge(atom_169_1,0).
atom_atom_mapping_number(atom_169_1,0).
is_atom(atom_169_2).
atom_number(molecule169,atom_169_2,2).
atom_coordinate_x(atom_169_2,0.6610).
atom_coordinate_y(atom_169_2,-6.9547).
atom_coordinate_z(atom_169_2,0.0000).
atom_symbol(atom_169_2,c).
mass_difference(atom_169_2,0).
charge(atom_169_2,0).
atom_atom_mapping_number(atom_169_2,0).
is_atom(atom_169_3).
atom_number(molecule169,atom_169_3,3).
atom_coordinate_x(atom_169_3,0.0000).
atom_coordinate_y(atom_169_3,-5.8002).
atom_coordinate_z(atom_169_3,0.0000).
atom_symbol(atom_169_3,c).
mass_difference(atom_169_3,0).
charge(atom_169_3,0).
atom_atom_mapping_number(atom_169_3,0).
is_atom(atom_169_4).
atom_number(molecule169,atom_169_4,4).
atom_coordinate_x(atom_169_4,0.6610).
atom_coordinate_y(atom_169_4,-4.6551).
atom_coordinate_z(atom_169_4,0.0000).
atom_symbol(atom_169_4,c).
mass_difference(atom_169_4,0).
charge(atom_169_4,0).
atom_atom_mapping_number(atom_169_4,0).
is_atom(atom_169_5).
atom_number(molecule169,atom_169_5,5).
atom_coordinate_x(atom_169_5,1.9924).
atom_coordinate_y(atom_169_5,-4.6551).
atom_coordinate_z(atom_169_5,0.0000).
atom_symbol(atom_169_5,c).
mass_difference(atom_169_5,0).
charge(atom_169_5,0).
atom_atom_mapping_number(atom_169_5,0).
is_atom(atom_169_6).
atom_number(molecule169,atom_169_6,6).
atom_coordinate_x(atom_169_6,2.6627).
atom_coordinate_y(atom_169_6,-5.8002).
atom_coordinate_z(atom_169_6,0.0000).
atom_symbol(atom_169_6,c).
mass_difference(atom_169_6,0).
charge(atom_169_6,0).
atom_atom_mapping_number(atom_169_6,0).
is_atom(atom_169_7).
atom_number(molecule169,atom_169_7,7).
atom_coordinate_x(atom_169_7,3.9940).
atom_coordinate_y(atom_169_7,-5.8002).
atom_coordinate_z(atom_169_7,0.0000).
atom_symbol(atom_169_7,o).
mass_difference(atom_169_7,0).
charge(atom_169_7,0).
atom_atom_mapping_number(atom_169_7,0).
is_atom(atom_169_8).
atom_number(molecule169,atom_169_8,8).
atom_coordinate_x(atom_169_8,4.6551).
atom_coordinate_y(atom_169_8,-4.6551).
atom_coordinate_z(atom_169_8,0.0000).
atom_symbol(atom_169_8,p).
mass_difference(atom_169_8,0).
charge(atom_169_8,0).
atom_atom_mapping_number(atom_169_8,0).
is_atom(atom_169_9).
atom_number(molecule169,atom_169_9,9).
atom_coordinate_x(atom_169_9,5.8095).
atom_coordinate_y(atom_169_9,-5.3161).
atom_coordinate_z(atom_169_9,0.0000).
atom_symbol(atom_169_9,o).
mass_difference(atom_169_9,0).
charge(atom_169_9,0).
atom_atom_mapping_number(atom_169_9,0).
is_atom(atom_169_10).
atom_number(molecule169,atom_169_10,10).
atom_coordinate_x(atom_169_10,3.5006).
atom_coordinate_y(atom_169_10,-3.9847).
atom_coordinate_z(atom_169_10,0.0000).
atom_symbol(atom_169_10,o).
mass_difference(atom_169_10,0).
charge(atom_169_10,0).
atom_atom_mapping_number(atom_169_10,0).
is_atom(atom_169_11).
atom_number(molecule169,atom_169_11,11).
atom_coordinate_x(atom_169_11,3.5006).
atom_coordinate_y(atom_169_11,-2.6534).
atom_coordinate_z(atom_169_11,0.0000).
atom_symbol(atom_169_11,c).
mass_difference(atom_169_11,0).
charge(atom_169_11,0).
atom_atom_mapping_number(atom_169_11,0).
is_atom(atom_169_12).
atom_number(molecule169,atom_169_12,12).
atom_coordinate_x(atom_169_12,2.3555).
atom_coordinate_y(atom_169_12,-1.9924).
atom_coordinate_z(atom_169_12,0.0000).
atom_symbol(atom_169_12,c).
mass_difference(atom_169_12,0).
charge(atom_169_12,0).
atom_atom_mapping_number(atom_169_12,0).
is_atom(atom_169_13).
atom_number(molecule169,atom_169_13,13).
atom_coordinate_x(atom_169_13,2.3555).
atom_coordinate_y(atom_169_13,-0.6610).
atom_coordinate_z(atom_169_13,0.0000).
atom_symbol(atom_169_13,c).
mass_difference(atom_169_13,0).
charge(atom_169_13,0).
atom_atom_mapping_number(atom_169_13,0).
is_atom(atom_169_14).
atom_number(molecule169,atom_169_14,14).
atom_coordinate_x(atom_169_14,3.5006).
atom_coordinate_y(atom_169_14,0.0000).
atom_coordinate_z(atom_169_14,0.0000).
atom_symbol(atom_169_14,c).
mass_difference(atom_169_14,0).
charge(atom_169_14,0).
atom_atom_mapping_number(atom_169_14,0).
is_atom(atom_169_15).
atom_number(molecule169,atom_169_15,15).
atom_coordinate_x(atom_169_15,4.6551).
atom_coordinate_y(atom_169_15,-0.6610).
atom_coordinate_z(atom_169_15,0.0000).
atom_symbol(atom_169_15,c).
mass_difference(atom_169_15,0).
charge(atom_169_15,0).
atom_atom_mapping_number(atom_169_15,0).
is_atom(atom_169_16).
atom_number(molecule169,atom_169_16,16).
atom_coordinate_x(atom_169_16,4.6551).
atom_coordinate_y(atom_169_16,-1.9924).
atom_coordinate_z(atom_169_16,0.0000).
atom_symbol(atom_169_16,c).
mass_difference(atom_169_16,0).
charge(atom_169_16,0).
atom_atom_mapping_number(atom_169_16,0).
is_atom(atom_169_17).
atom_number(molecule169,atom_169_17,17).
atom_coordinate_x(atom_169_17,5.3161).
atom_coordinate_y(atom_169_17,-3.5006).
atom_coordinate_z(atom_169_17,0.0000).
atom_symbol(atom_169_17,o).
mass_difference(atom_169_17,0).
charge(atom_169_17,0).
atom_atom_mapping_number(atom_169_17,0).
is_atom(atom_169_18).
atom_number(molecule169,atom_169_18,18).
atom_coordinate_x(atom_169_18,6.6474).
atom_coordinate_y(atom_169_18,-3.5006).
atom_coordinate_z(atom_169_18,0.0000).
atom_symbol(atom_169_18,c).
mass_difference(atom_169_18,0).
charge(atom_169_18,0).
atom_atom_mapping_number(atom_169_18,0).
is_atom(atom_169_19).
atom_number(molecule169,atom_169_19,19).
atom_coordinate_x(atom_169_19,7.3178).
atom_coordinate_y(atom_169_19,-2.3462).
atom_coordinate_z(atom_169_19,0.0000).
atom_symbol(atom_169_19,c).
mass_difference(atom_169_19,0).
charge(atom_169_19,0).
atom_atom_mapping_number(atom_169_19,0).
is_atom(atom_169_20).
atom_number(molecule169,atom_169_20,20).
atom_coordinate_x(atom_169_20,8.6491).
atom_coordinate_y(atom_169_20,-2.3462).
atom_coordinate_z(atom_169_20,0.0000).
atom_symbol(atom_169_20,c).
mass_difference(atom_169_20,0).
charge(atom_169_20,0).
atom_atom_mapping_number(atom_169_20,0).
is_atom(atom_169_21).
atom_number(molecule169,atom_169_21,21).
atom_coordinate_x(atom_169_21,9.3101).
atom_coordinate_y(atom_169_21,-3.5006).
atom_coordinate_z(atom_169_21,0.0000).
atom_symbol(atom_169_21,c).
mass_difference(atom_169_21,0).
charge(atom_169_21,0).
atom_atom_mapping_number(atom_169_21,0).
is_atom(atom_169_22).
atom_number(molecule169,atom_169_22,22).
atom_coordinate_x(atom_169_22,8.6491).
atom_coordinate_y(atom_169_22,-4.6551).
atom_coordinate_z(atom_169_22,0.0000).
atom_symbol(atom_169_22,c).
mass_difference(atom_169_22,0).
charge(atom_169_22,0).
atom_atom_mapping_number(atom_169_22,0).
is_atom(atom_169_23).
atom_number(molecule169,atom_169_23,23).
atom_coordinate_x(atom_169_23,7.3178).
atom_coordinate_y(atom_169_23,-4.6551).
atom_coordinate_z(atom_169_23,0.0000).
atom_symbol(atom_169_23,c).
mass_difference(atom_169_23,0).
charge(atom_169_23,0).
atom_atom_mapping_number(atom_169_23,0).
dsstox_rid(molecule169,22476).
dsstox_cid(molecule169,1952).
dsstox_generic_sid(molecule169,21952).
% const1686297c066e0bfbe86d1c21c213ba5c2aeecdad57970898275e4456 --> 169_NCTRER_v4b
dsstox_fileid(molecule169,const1686297c066e0bfbe86d1c21c213ba5c2aeecdad57970898275e4456).
structure_formula(molecule169,c18h15o4p).
structure_molecularweight(molecule169,326.2831).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule169,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule169,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule169,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const9e40f3a2c00cae335ad494b1da9c2748bf6f0154e42abe1c7eb87672 --> triphenyl phosphate
testsubstance_chemicalname(molecule169,const9e40f3a2c00cae335ad494b1da9c2748bf6f0154e42abe1c7eb87672).
% const7ef673a50280df06f0db7b8d7ce8be607bbfe7246f932b6d7ad43fcb --> 115-86-6
testsubstance_casrn(molecule169,const7ef673a50280df06f0db7b8d7ce8be607bbfe7246f932b6d7ad43fcb).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule169,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const9e40f3a2c00cae335ad494b1da9c2748bf6f0154e42abe1c7eb87672 --> triphenyl phosphate
structure_chemicalname_iupac(molecule169,const9e40f3a2c00cae335ad494b1da9c2748bf6f0154e42abe1c7eb87672).
% const887c80bfc12c1c8a6367ae870f14c62c70b6cba5e351ea80451166d6 --> C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
structure_smiles(molecule169,const887c80bfc12c1c8a6367ae870f14c62c70b6cba5e351ea80451166d6).
% const887c80bfc12c1c8a6367ae870f14c62c70b6cba5e351ea80451166d6 --> C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
structure_parent_smiles(molecule169,const887c80bfc12c1c8a6367ae870f14c62c70b6cba5e351ea80451166d6).
% const2c544fcef6f983848acbcad200feab4f1f9061758089bd3c177ac046 --> InChI=1/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
structure_inchi(molecule169,const2c544fcef6f983848acbcad200feab4f1f9061758089bd3c177ac046).
% const86f068674a16648d69e256a5e4369f6d524e1fc9d9a3117ebb3d857b --> XZZNDPSIHUTMOC-UHFFFAOYAB
structure_inchikey(molecule169,const86f068674a16648d69e256a5e4369f6d524e1fc9d9a3117ebb3d857b).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule169,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule169,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule169,rat).
chemclass_erb(molecule169,misc).
er_rba(molecule169,0).
log_er_rba(molecule169,-10000).
f1_ring(molecule169,1).
f2_aromaticring(molecule169,1).
f3_phenolicring(molecule169,0).
f4_heteroatom(molecule169,0).
f5_phenol3nphenyl(molecule169,0).
f6_otherkeyfeatures(molecule169,0).
logp(molecule169,4.7).
number_of_atoms(molecule170,17).
number_of_bonds(molecule170,20).
number_of_atom_lists(molecule170,0).
has_binding_with(atom_170_1,atom_170_2).
first_bound_atom(bond3569,atom_170_1).
second_bound_atom(bond3569,atom_170_2).
double_bond(bond3569).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3569).
either_ring_or_chain_topology(bond3569).
unmarked(bond3569).
has_binding_with(atom_170_1,atom_170_5).
first_bound_atom(bond3570,atom_170_1).
second_bound_atom(bond3570,atom_170_5).
single_bond(bond3570).
non_stereo_bond(bond3570).
either_ring_or_chain_topology(bond3570).
unmarked(bond3570).
has_binding_with(atom_170_1,atom_170_13).
first_bound_atom(bond3571,atom_170_1).
second_bound_atom(bond3571,atom_170_13).
single_bond(bond3571).
non_stereo_bond(bond3571).
either_ring_or_chain_topology(bond3571).
unmarked(bond3571).
has_binding_with(atom_170_2,atom_170_3).
first_bound_atom(bond3572,atom_170_2).
second_bound_atom(bond3572,atom_170_3).
single_bond(bond3572).
non_stereo_bond(bond3572).
either_ring_or_chain_topology(bond3572).
unmarked(bond3572).
has_binding_with(atom_170_2,atom_170_10).
first_bound_atom(bond3573,atom_170_2).
second_bound_atom(bond3573,atom_170_10).
single_bond(bond3573).
non_stereo_bond(bond3573).
either_ring_or_chain_topology(bond3573).
unmarked(bond3573).
has_binding_with(atom_170_3,atom_170_4).
first_bound_atom(bond3574,atom_170_3).
second_bound_atom(bond3574,atom_170_4).
single_bond(bond3574).
non_stereo_bond(bond3574).
either_ring_or_chain_topology(bond3574).
unmarked(bond3574).
has_binding_with(atom_170_4,atom_170_5).
first_bound_atom(bond3575,atom_170_4).
second_bound_atom(bond3575,atom_170_5).
single_bond(bond3575).
non_stereo_bond(bond3575).
either_ring_or_chain_topology(bond3575).
unmarked(bond3575).
has_binding_with(atom_170_4,atom_170_9).
first_bound_atom(bond3576,atom_170_4).
second_bound_atom(bond3576,atom_170_9).
double_bond(bond3576).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3576).
either_ring_or_chain_topology(bond3576).
unmarked(bond3576).
has_binding_with(atom_170_5,atom_170_6).
first_bound_atom(bond3577,atom_170_5).
second_bound_atom(bond3577,atom_170_6).
double_bond(bond3577).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3577).
either_ring_or_chain_topology(bond3577).
unmarked(bond3577).
has_binding_with(atom_170_6,atom_170_7).
first_bound_atom(bond3578,atom_170_6).
second_bound_atom(bond3578,atom_170_7).
single_bond(bond3578).
non_stereo_bond(bond3578).
either_ring_or_chain_topology(bond3578).
unmarked(bond3578).
has_binding_with(atom_170_7,atom_170_8).
first_bound_atom(bond3579,atom_170_7).
second_bound_atom(bond3579,atom_170_8).
double_bond(bond3579).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3579).
either_ring_or_chain_topology(bond3579).
unmarked(bond3579).
has_binding_with(atom_170_8,atom_170_9).
first_bound_atom(bond3580,atom_170_8).
second_bound_atom(bond3580,atom_170_9).
single_bond(bond3580).
non_stereo_bond(bond3580).
either_ring_or_chain_topology(bond3580).
unmarked(bond3580).
has_binding_with(atom_170_10,atom_170_11).
first_bound_atom(bond3581,atom_170_10).
second_bound_atom(bond3581,atom_170_11).
double_bond(bond3581).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3581).
either_ring_or_chain_topology(bond3581).
unmarked(bond3581).
has_binding_with(atom_170_11,atom_170_12).
first_bound_atom(bond3582,atom_170_11).
second_bound_atom(bond3582,atom_170_12).
single_bond(bond3582).
non_stereo_bond(bond3582).
either_ring_or_chain_topology(bond3582).
unmarked(bond3582).
has_binding_with(atom_170_11,atom_170_17).
first_bound_atom(bond3583,atom_170_11).
second_bound_atom(bond3583,atom_170_17).
single_bond(bond3583).
non_stereo_bond(bond3583).
either_ring_or_chain_topology(bond3583).
unmarked(bond3583).
has_binding_with(atom_170_12,atom_170_13).
first_bound_atom(bond3584,atom_170_12).
second_bound_atom(bond3584,atom_170_13).
double_bond(bond3584).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3584).
either_ring_or_chain_topology(bond3584).
unmarked(bond3584).
has_binding_with(atom_170_12,atom_170_14).
first_bound_atom(bond3585,atom_170_12).
second_bound_atom(bond3585,atom_170_14).
single_bond(bond3585).
non_stereo_bond(bond3585).
either_ring_or_chain_topology(bond3585).
unmarked(bond3585).
has_binding_with(atom_170_14,atom_170_15).
first_bound_atom(bond3586,atom_170_14).
second_bound_atom(bond3586,atom_170_15).
double_bond(bond3586).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3586).
either_ring_or_chain_topology(bond3586).
unmarked(bond3586).
has_binding_with(atom_170_15,atom_170_16).
first_bound_atom(bond3587,atom_170_15).
second_bound_atom(bond3587,atom_170_16).
single_bond(bond3587).
non_stereo_bond(bond3587).
either_ring_or_chain_topology(bond3587).
unmarked(bond3587).
has_binding_with(atom_170_16,atom_170_17).
first_bound_atom(bond3588,atom_170_16).
second_bound_atom(bond3588,atom_170_17).
double_bond(bond3588).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3588).
either_ring_or_chain_topology(bond3588).
unmarked(bond3588).
is_atom(atom_170_1).
atom_number(molecule170,atom_170_1,1).
atom_coordinate_x(atom_170_1,4.6089).
atom_coordinate_y(atom_170_1,-1.9935).
atom_coordinate_z(atom_170_1,0.0000).
atom_symbol(atom_170_1,c).
mass_difference(atom_170_1,0).
charge(atom_170_1,0).
atom_atom_mapping_number(atom_170_1,0).
is_atom(atom_170_2).
atom_number(molecule170,atom_170_2,2).
atom_coordinate_x(atom_170_2,4.6089).
atom_coordinate_y(atom_170_2,-0.6645).
atom_coordinate_z(atom_170_2,0.0000).
atom_symbol(atom_170_2,c).
mass_difference(atom_170_2,0).
charge(atom_170_2,0).
atom_atom_mapping_number(atom_170_2,0).
is_atom(atom_170_3).
atom_number(molecule170,atom_170_3,3).
atom_coordinate_x(atom_170_3,5.8697).
atom_coordinate_y(atom_170_3,-0.2471).
atom_coordinate_z(atom_170_3,0.0000).
atom_symbol(atom_170_3,c).
mass_difference(atom_170_3,0).
charge(atom_170_3,0).
atom_atom_mapping_number(atom_170_3,0).
is_atom(atom_170_4).
atom_number(molecule170,atom_170_4,4).
atom_coordinate_x(atom_170_4,6.6535).
atom_coordinate_y(atom_170_4,-1.3290).
atom_coordinate_z(atom_170_4,0.0000).
atom_symbol(atom_170_4,c).
mass_difference(atom_170_4,0).
charge(atom_170_4,0).
atom_atom_mapping_number(atom_170_4,0).
is_atom(atom_170_5).
atom_number(molecule170,atom_170_5,5).
atom_coordinate_x(atom_170_5,5.8697).
atom_coordinate_y(atom_170_5,-2.4024).
atom_coordinate_z(atom_170_5,0.0000).
atom_symbol(atom_170_5,c).
mass_difference(atom_170_5,0).
charge(atom_170_5,0).
atom_atom_mapping_number(atom_170_5,0).
is_atom(atom_170_6).
atom_number(molecule170,atom_170_6,6).
atom_coordinate_x(atom_170_6,6.4150).
atom_coordinate_y(atom_170_6,-3.6207).
atom_coordinate_z(atom_170_6,0.0000).
atom_symbol(atom_170_6,c).
mass_difference(atom_170_6,0).
charge(atom_170_6,0).
atom_atom_mapping_number(atom_170_6,0).
is_atom(atom_170_7).
atom_number(molecule170,atom_170_7,7).
atom_coordinate_x(atom_170_7,7.7354).
atom_coordinate_y(atom_170_7,-3.7570).
atom_coordinate_z(atom_170_7,0.0000).
atom_symbol(atom_170_7,c).
mass_difference(atom_170_7,0).
charge(atom_170_7,0).
atom_atom_mapping_number(atom_170_7,0).
is_atom(atom_170_8).
atom_number(molecule170,atom_170_8,8).
atom_coordinate_x(atom_170_8,8.5192).
atom_coordinate_y(atom_170_8,-2.6835).
atom_coordinate_z(atom_170_8,0.0000).
atom_symbol(atom_170_8,c).
mass_difference(atom_170_8,0).
charge(atom_170_8,0).
atom_atom_mapping_number(atom_170_8,0).
is_atom(atom_170_9).
atom_number(molecule170,atom_170_9,9).
atom_coordinate_x(atom_170_9,7.9740).
atom_coordinate_y(atom_170_9,-1.4653).
atom_coordinate_z(atom_170_9,0.0000).
atom_symbol(atom_170_9,c).
mass_difference(atom_170_9,0).
charge(atom_170_9,0).
atom_atom_mapping_number(atom_170_9,0).
is_atom(atom_170_10).
atom_number(molecule170,atom_170_10,10).
atom_coordinate_x(atom_170_10,3.4588).
atom_coordinate_y(atom_170_10,0.0000).
atom_coordinate_z(atom_170_10,0.0000).
atom_symbol(atom_170_10,c).
mass_difference(atom_170_10,0).
charge(atom_170_10,0).
atom_atom_mapping_number(atom_170_10,0).
is_atom(atom_170_11).
atom_number(molecule170,atom_170_11,11).
atom_coordinate_x(atom_170_11,2.3002).
atom_coordinate_y(atom_170_11,-0.6645).
atom_coordinate_z(atom_170_11,0.0000).
atom_symbol(atom_170_11,c).
mass_difference(atom_170_11,0).
charge(atom_170_11,0).
atom_atom_mapping_number(atom_170_11,0).
is_atom(atom_170_12).
atom_number(molecule170,atom_170_12,12).
atom_coordinate_x(atom_170_12,2.3002).
atom_coordinate_y(atom_170_12,-1.9935).
atom_coordinate_z(atom_170_12,0.0000).
atom_symbol(atom_170_12,c).
mass_difference(atom_170_12,0).
charge(atom_170_12,0).
atom_atom_mapping_number(atom_170_12,0).
is_atom(atom_170_13).
atom_number(molecule170,atom_170_13,13).
atom_coordinate_x(atom_170_13,3.4588).
atom_coordinate_y(atom_170_13,-2.6580).
atom_coordinate_z(atom_170_13,0.0000).
atom_symbol(atom_170_13,c).
mass_difference(atom_170_13,0).
charge(atom_170_13,0).
atom_atom_mapping_number(atom_170_13,0).
is_atom(atom_170_14).
atom_number(molecule170,atom_170_14,14).
atom_coordinate_x(atom_170_14,1.1501).
atom_coordinate_y(atom_170_14,-2.6580).
atom_coordinate_z(atom_170_14,0.0000).
atom_symbol(atom_170_14,c).
mass_difference(atom_170_14,0).
charge(atom_170_14,0).
atom_atom_mapping_number(atom_170_14,0).
is_atom(atom_170_15).
atom_number(molecule170,atom_170_15,15).
atom_coordinate_x(atom_170_15,0.0000).
atom_coordinate_y(atom_170_15,-1.9935).
atom_coordinate_z(atom_170_15,0.0000).
atom_symbol(atom_170_15,c).
mass_difference(atom_170_15,0).
charge(atom_170_15,0).
atom_atom_mapping_number(atom_170_15,0).
is_atom(atom_170_16).
atom_number(molecule170,atom_170_16,16).
atom_coordinate_x(atom_170_16,0.0000).
atom_coordinate_y(atom_170_16,-0.6645).
atom_coordinate_z(atom_170_16,0.0000).
atom_symbol(atom_170_16,c).
mass_difference(atom_170_16,0).
charge(atom_170_16,0).
atom_atom_mapping_number(atom_170_16,0).
is_atom(atom_170_17).
atom_number(molecule170,atom_170_17,17).
atom_coordinate_x(atom_170_17,1.1501).
atom_coordinate_y(atom_170_17,0.0000).
atom_coordinate_z(atom_170_17,0.0000).
atom_symbol(atom_170_17,c).
mass_difference(atom_170_17,0).
charge(atom_170_17,0).
atom_atom_mapping_number(atom_170_17,0).
dsstox_rid(molecule170,22477).
dsstox_cid(molecule170,2477).
dsstox_generic_sid(molecule170,22477).
% const65243a71909445041853e44241879a61ab9e03eccb5b2b10ec0b8bfa --> 170_NCTRER_v4b
dsstox_fileid(molecule170,const65243a71909445041853e44241879a61ab9e03eccb5b2b10ec0b8bfa).
structure_formula(molecule170,c17h12).
structure_molecularweight(molecule170,216.2818).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule170,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule170,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule170,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const9914ba879a126c223320a901be23b1e85f745796e23068d399427155 --> 2,3-benzofluorene
testsubstance_chemicalname(molecule170,const9914ba879a126c223320a901be23b1e85f745796e23068d399427155).
% constd1e4cddba6df2d802b9b79d9d728560b9528edde5e98618c884b1687 --> 243-17-4
testsubstance_casrn(molecule170,constd1e4cddba6df2d802b9b79d9d728560b9528edde5e98618c884b1687).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule170,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constb1cb6ec1c6a9c4fd45bb130f682e4e17198cd2c25deeb740f1db4b16 --> 11H-benzo[b]fluorene
structure_chemicalname_iupac(molecule170,constb1cb6ec1c6a9c4fd45bb130f682e4e17198cd2c25deeb740f1db4b16).
% constd495e0179fa4b140f80001aafbac346dc7811629b65c0b7ec24d79dc --> C12=C(CC3C1=CC=CC=3)C=C4C(=C2)C=CC=C4
structure_smiles(molecule170,constd495e0179fa4b140f80001aafbac346dc7811629b65c0b7ec24d79dc).
% constd495e0179fa4b140f80001aafbac346dc7811629b65c0b7ec24d79dc --> C12=C(CC3C1=CC=CC=3)C=C4C(=C2)C=CC=C4
structure_parent_smiles(molecule170,constd495e0179fa4b140f80001aafbac346dc7811629b65c0b7ec24d79dc).
% const1cc32086a14ed788f240f285928dd919423de919ae6c3856253b3918 --> InChI=1/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2
structure_inchi(molecule170,const1cc32086a14ed788f240f285928dd919423de919ae6c3856253b3918).
% constebd503d63519f031a3d98c672470d5219ccd126f3b40106cfc926678 --> HAPOJKSPCGLOOD-UHFFFAOYAL
structure_inchikey(molecule170,constebd503d63519f031a3d98c672470d5219ccd126f3b40106cfc926678).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule170,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule170,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule170,rat).
chemclass_erb(molecule170,misc).
er_rba(molecule170,0).
log_er_rba(molecule170,-10000).
f1_ring(molecule170,1).
f2_aromaticring(molecule170,1).
f3_phenolicring(molecule170,0).
f4_heteroatom(molecule170,0).
f5_phenol3nphenyl(molecule170,0).
f6_otherkeyfeatures(molecule170,0).
logp(molecule170,5.23).
number_of_atoms(molecule171,41).
number_of_bonds(molecule171,45).
number_of_atom_lists(molecule171,0).
has_binding_with(atom_171_1,atom_171_5).
first_bound_atom(bond3589,atom_171_1).
second_bound_atom(bond3589,atom_171_5).
single_bond(bond3589).
non_stereo_bond(bond3589).
either_ring_or_chain_topology(bond3589).
unmarked(bond3589).
has_binding_with(atom_171_1,atom_171_2).
first_bound_atom(bond3590,atom_171_1).
second_bound_atom(bond3590,atom_171_2).
single_bond(bond3590).
non_stereo_bond(bond3590).
either_ring_or_chain_topology(bond3590).
unmarked(bond3590).
has_binding_with(atom_171_1,atom_171_3).
first_bound_atom(bond3591,atom_171_1).
second_bound_atom(bond3591,atom_171_3).
double_bond(bond3591).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3591).
either_ring_or_chain_topology(bond3591).
unmarked(bond3591).
has_binding_with(atom_171_2,atom_171_6).
first_bound_atom(bond3592,atom_171_2).
second_bound_atom(bond3592,atom_171_6).
single_bond(bond3592).
non_stereo_bond(bond3592).
either_ring_or_chain_topology(bond3592).
unmarked(bond3592).
has_binding_with(atom_171_2,atom_171_13).
first_bound_atom(bond3593,atom_171_2).
second_bound_atom(bond3593,atom_171_13).
double_bond(bond3593).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3593).
either_ring_or_chain_topology(bond3593).
unmarked(bond3593).
has_binding_with(atom_171_3,atom_171_9).
first_bound_atom(bond3594,atom_171_3).
second_bound_atom(bond3594,atom_171_9).
single_bond(bond3594).
non_stereo_bond(bond3594).
either_ring_or_chain_topology(bond3594).
unmarked(bond3594).
has_binding_with(atom_171_3,atom_171_4).
first_bound_atom(bond3595,atom_171_3).
second_bound_atom(bond3595,atom_171_4).
single_bond(bond3595).
non_stereo_bond(bond3595).
either_ring_or_chain_topology(bond3595).
unmarked(bond3595).
has_binding_with(atom_171_4,atom_171_7).
first_bound_atom(bond3596,atom_171_4).
second_bound_atom(bond3596,atom_171_7).
single_bond(bond3596).
non_stereo_bond(bond3596).
either_ring_or_chain_topology(bond3596).
unmarked(bond3596).
has_binding_with(atom_171_5,atom_171_11).
first_bound_atom(bond3597,atom_171_5).
second_bound_atom(bond3597,atom_171_11).
double_bond(bond3597).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3597).
either_ring_or_chain_topology(bond3597).
unmarked(bond3597).
has_binding_with(atom_171_5,atom_171_16).
first_bound_atom(bond3598,atom_171_5).
second_bound_atom(bond3598,atom_171_16).
single_bond(bond3598).
non_stereo_bond(bond3598).
either_ring_or_chain_topology(bond3598).
unmarked(bond3598).
has_binding_with(atom_171_6,atom_171_7).
first_bound_atom(bond3599,atom_171_6).
second_bound_atom(bond3599,atom_171_7).
single_bond(bond3599).
non_stereo_bond(bond3599).
either_ring_or_chain_topology(bond3599).
unmarked(bond3599).
has_binding_with(atom_171_7,atom_171_12).
first_bound_atom(bond3600,atom_171_7).
second_bound_atom(bond3600,atom_171_12).
single_bond(bond3600).
single_bond_down_stereochemistry(bond3600).
either_ring_or_chain_topology(bond3600).
unmarked(bond3600).
has_binding_with(atom_171_8,atom_171_10).
first_bound_atom(bond3601,atom_171_8).
second_bound_atom(bond3601,atom_171_10).
single_bond(bond3601).
non_stereo_bond(bond3601).
either_ring_or_chain_topology(bond3601).
unmarked(bond3601).
has_binding_with(atom_171_8,atom_171_9).
first_bound_atom(bond3602,atom_171_8).
second_bound_atom(bond3602,atom_171_9).
double_bond(bond3602).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3602).
either_ring_or_chain_topology(bond3602).
unmarked(bond3602).
has_binding_with(atom_171_8,atom_171_11).
first_bound_atom(bond3603,atom_171_8).
second_bound_atom(bond3603,atom_171_11).
single_bond(bond3603).
non_stereo_bond(bond3603).
either_ring_or_chain_topology(bond3603).
unmarked(bond3603).
has_binding_with(atom_171_21,atom_171_10).
first_bound_atom(bond3604,atom_171_21).
second_bound_atom(bond3604,atom_171_10).
single_bond(bond3604).
single_bond_up_stereochemistry(bond3604).
either_ring_or_chain_topology(bond3604).
unmarked(bond3604).
has_binding_with(atom_171_12,atom_171_14).
first_bound_atom(bond3605,atom_171_12).
second_bound_atom(bond3605,atom_171_14).
single_bond(bond3605).
non_stereo_bond(bond3605).
either_ring_or_chain_topology(bond3605).
unmarked(bond3605).
has_binding_with(atom_171_12,atom_171_15).
first_bound_atom(bond3606,atom_171_12).
second_bound_atom(bond3606,atom_171_15).
double_bond(bond3606).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3606).
either_ring_or_chain_topology(bond3606).
unmarked(bond3606).
has_binding_with(atom_171_14,atom_171_19).
first_bound_atom(bond3607,atom_171_14).
second_bound_atom(bond3607,atom_171_19).
double_bond(bond3607).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3607).
either_ring_or_chain_topology(bond3607).
unmarked(bond3607).
has_binding_with(atom_171_15,atom_171_18).
first_bound_atom(bond3608,atom_171_15).
second_bound_atom(bond3608,atom_171_18).
single_bond(bond3608).
non_stereo_bond(bond3608).
either_ring_or_chain_topology(bond3608).
unmarked(bond3608).
has_binding_with(atom_171_17,atom_171_18).
first_bound_atom(bond3609,atom_171_17).
second_bound_atom(bond3609,atom_171_18).
double_bond(bond3609).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3609).
either_ring_or_chain_topology(bond3609).
unmarked(bond3609).
has_binding_with(atom_171_17,atom_171_20).
first_bound_atom(bond3610,atom_171_17).
second_bound_atom(bond3610,atom_171_20).
single_bond(bond3610).
non_stereo_bond(bond3610).
either_ring_or_chain_topology(bond3610).
unmarked(bond3610).
has_binding_with(atom_171_17,atom_171_19).
first_bound_atom(bond3611,atom_171_17).
second_bound_atom(bond3611,atom_171_19).
single_bond(bond3611).
non_stereo_bond(bond3611).
either_ring_or_chain_topology(bond3611).
unmarked(bond3611).
has_binding_with(atom_171_21,atom_171_22).
first_bound_atom(bond3612,atom_171_21).
second_bound_atom(bond3612,atom_171_22).
single_bond(bond3612).
non_stereo_bond(bond3612).
either_ring_or_chain_topology(bond3612).
unmarked(bond3612).
has_binding_with(atom_171_21,atom_171_23).
first_bound_atom(bond3613,atom_171_21).
second_bound_atom(bond3613,atom_171_23).
single_bond(bond3613).
non_stereo_bond(bond3613).
either_ring_or_chain_topology(bond3613).
unmarked(bond3613).
has_binding_with(atom_171_22,atom_171_24).
first_bound_atom(bond3614,atom_171_22).
second_bound_atom(bond3614,atom_171_24).
single_bond(bond3614).
non_stereo_bond(bond3614).
either_ring_or_chain_topology(bond3614).
unmarked(bond3614).
has_binding_with(atom_171_22,atom_171_27).
first_bound_atom(bond3615,atom_171_22).
second_bound_atom(bond3615,atom_171_27).
single_bond(bond3615).
single_bond_down_stereochemistry(bond3615).
either_ring_or_chain_topology(bond3615).
unmarked(bond3615).
has_binding_with(atom_171_23,atom_171_25).
first_bound_atom(bond3616,atom_171_23).
second_bound_atom(bond3616,atom_171_25).
single_bond(bond3616).
non_stereo_bond(bond3616).
either_ring_or_chain_topology(bond3616).
unmarked(bond3616).
has_binding_with(atom_171_24,atom_171_26).
first_bound_atom(bond3617,atom_171_24).
second_bound_atom(bond3617,atom_171_26).
single_bond(bond3617).
non_stereo_bond(bond3617).
either_ring_or_chain_topology(bond3617).
unmarked(bond3617).
has_binding_with(atom_171_24,atom_171_28).
first_bound_atom(bond3618,atom_171_24).
second_bound_atom(bond3618,atom_171_28).
single_bond(bond3618).
single_bond_up_stereochemistry(bond3618).
either_ring_or_chain_topology(bond3618).
unmarked(bond3618).
has_binding_with(atom_171_25,atom_171_26).
first_bound_atom(bond3619,atom_171_25).
second_bound_atom(bond3619,atom_171_26).
single_bond(bond3619).
non_stereo_bond(bond3619).
either_ring_or_chain_topology(bond3619).
unmarked(bond3619).
has_binding_with(atom_171_25,atom_171_30).
first_bound_atom(bond3620,atom_171_25).
second_bound_atom(bond3620,atom_171_30).
single_bond(bond3620).
single_bond_up_stereochemistry(bond3620).
either_ring_or_chain_topology(bond3620).
unmarked(bond3620).
has_binding_with(atom_171_26,atom_171_29).
first_bound_atom(bond3621,atom_171_26).
second_bound_atom(bond3621,atom_171_29).
single_bond(bond3621).
single_bond_down_stereochemistry(bond3621).
either_ring_or_chain_topology(bond3621).
unmarked(bond3621).
has_binding_with(atom_171_32,atom_171_27).
first_bound_atom(bond3622,atom_171_32).
second_bound_atom(bond3622,atom_171_27).
single_bond(bond3622).
single_bond_up_stereochemistry(bond3622).
either_ring_or_chain_topology(bond3622).
unmarked(bond3622).
has_binding_with(atom_171_30,atom_171_31).
first_bound_atom(bond3623,atom_171_30).
second_bound_atom(bond3623,atom_171_31).
single_bond(bond3623).
non_stereo_bond(bond3623).
either_ring_or_chain_topology(bond3623).
unmarked(bond3623).
has_binding_with(atom_171_32,atom_171_33).
first_bound_atom(bond3624,atom_171_32).
second_bound_atom(bond3624,atom_171_33).
single_bond(bond3624).
non_stereo_bond(bond3624).
either_ring_or_chain_topology(bond3624).
unmarked(bond3624).
has_binding_with(atom_171_32,atom_171_34).
first_bound_atom(bond3625,atom_171_32).
second_bound_atom(bond3625,atom_171_34).
single_bond(bond3625).
non_stereo_bond(bond3625).
either_ring_or_chain_topology(bond3625).
unmarked(bond3625).
has_binding_with(atom_171_33,atom_171_35).
first_bound_atom(bond3626,atom_171_33).
second_bound_atom(bond3626,atom_171_35).
single_bond(bond3626).
non_stereo_bond(bond3626).
either_ring_or_chain_topology(bond3626).
unmarked(bond3626).
has_binding_with(atom_171_33,atom_171_38).
first_bound_atom(bond3627,atom_171_33).
second_bound_atom(bond3627,atom_171_38).
single_bond(bond3627).
single_bond_down_stereochemistry(bond3627).
either_ring_or_chain_topology(bond3627).
unmarked(bond3627).
has_binding_with(atom_171_34,atom_171_36).
first_bound_atom(bond3628,atom_171_34).
second_bound_atom(bond3628,atom_171_36).
single_bond(bond3628).
non_stereo_bond(bond3628).
either_ring_or_chain_topology(bond3628).
unmarked(bond3628).
has_binding_with(atom_171_35,atom_171_37).
first_bound_atom(bond3629,atom_171_35).
second_bound_atom(bond3629,atom_171_37).
single_bond(bond3629).
non_stereo_bond(bond3629).
either_ring_or_chain_topology(bond3629).
unmarked(bond3629).
has_binding_with(atom_171_35,atom_171_39).
first_bound_atom(bond3630,atom_171_35).
second_bound_atom(bond3630,atom_171_39).
single_bond(bond3630).
single_bond_down_stereochemistry(bond3630).
either_ring_or_chain_topology(bond3630).
unmarked(bond3630).
has_binding_with(atom_171_36,atom_171_37).
first_bound_atom(bond3631,atom_171_36).
second_bound_atom(bond3631,atom_171_37).
single_bond(bond3631).
non_stereo_bond(bond3631).
either_ring_or_chain_topology(bond3631).
unmarked(bond3631).
has_binding_with(atom_171_36,atom_171_41).
first_bound_atom(bond3632,atom_171_36).
second_bound_atom(bond3632,atom_171_41).
single_bond(bond3632).
single_bond_down_stereochemistry(bond3632).
either_ring_or_chain_topology(bond3632).
unmarked(bond3632).
has_binding_with(atom_171_37,atom_171_40).
first_bound_atom(bond3633,atom_171_37).
second_bound_atom(bond3633,atom_171_40).
single_bond(bond3633).
single_bond_up_stereochemistry(bond3633).
either_ring_or_chain_topology(bond3633).
unmarked(bond3633).
is_atom(atom_171_1).
atom_number(molecule171,atom_171_1,1).
atom_coordinate_x(atom_171_1,9.0661).
atom_coordinate_y(atom_171_1,-3.9149).
atom_coordinate_z(atom_171_1,0.0000).
atom_symbol(atom_171_1,c).
mass_difference(atom_171_1,0).
charge(atom_171_1,0).
atom_atom_mapping_number(atom_171_1,0).
is_atom(atom_171_2).
atom_number(molecule171,atom_171_2,2).
atom_coordinate_x(atom_171_2,10.2073).
atom_coordinate_y(atom_171_2,-4.5647).
atom_coordinate_z(atom_171_2,0.0000).
atom_symbol(atom_171_2,c).
mass_difference(atom_171_2,0).
charge(atom_171_2,0).
atom_atom_mapping_number(atom_171_2,0).
is_atom(atom_171_3).
atom_number(molecule171,atom_171_3,3).
atom_coordinate_x(atom_171_3,9.0661).
atom_coordinate_y(atom_171_3,-2.6152).
atom_coordinate_z(atom_171_3,0.0000).
atom_symbol(atom_171_3,c).
mass_difference(atom_171_3,0).
charge(atom_171_3,0).
atom_atom_mapping_number(atom_171_3,0).
is_atom(atom_171_4).
atom_number(molecule171,atom_171_4,4).
atom_coordinate_x(atom_171_4,10.2073).
atom_coordinate_y(atom_171_4,-1.9495).
atom_coordinate_z(atom_171_4,0.0000).
atom_symbol(atom_171_4,o).
mass_difference(atom_171_4,0).
charge(atom_171_4,0).
atom_atom_mapping_number(atom_171_4,0).
is_atom(atom_171_5).
atom_number(molecule171,atom_171_5,5).
atom_coordinate_x(atom_171_5,7.9408).
atom_coordinate_y(atom_171_5,-4.5647).
atom_coordinate_z(atom_171_5,0.0000).
atom_symbol(atom_171_5,c).
mass_difference(atom_171_5,0).
charge(atom_171_5,0).
atom_atom_mapping_number(atom_171_5,0).
is_atom(atom_171_6).
atom_number(molecule171,atom_171_6,6).
atom_coordinate_x(atom_171_6,11.3168).
atom_coordinate_y(atom_171_6,-3.9149).
atom_coordinate_z(atom_171_6,0.0000).
atom_symbol(atom_171_6,c).
mass_difference(atom_171_6,0).
charge(atom_171_6,0).
atom_atom_mapping_number(atom_171_6,0).
is_atom(atom_171_7).
atom_number(molecule171,atom_171_7,7).
atom_coordinate_x(atom_171_7,11.3168).
atom_coordinate_y(atom_171_7,-2.6152).
atom_coordinate_z(atom_171_7,0.0000).
atom_symbol(atom_171_7,c).
mass_difference(atom_171_7,0).
charge(atom_171_7,0).
atom_atom_mapping_number(atom_171_7,0).
is_atom(atom_171_8).
atom_number(molecule171,atom_171_8,8).
atom_coordinate_x(atom_171_8,6.8154).
atom_coordinate_y(atom_171_8,-2.6152).
atom_coordinate_z(atom_171_8,0.0000).
atom_symbol(atom_171_8,c).
mass_difference(atom_171_8,0).
charge(atom_171_8,0).
atom_atom_mapping_number(atom_171_8,0).
is_atom(atom_171_9).
atom_number(molecule171,atom_171_9,9).
atom_coordinate_x(atom_171_9,7.9408).
atom_coordinate_y(atom_171_9,-1.9495).
atom_coordinate_z(atom_171_9,0.0000).
atom_symbol(atom_171_9,c).
mass_difference(atom_171_9,0).
charge(atom_171_9,0).
atom_atom_mapping_number(atom_171_9,0).
is_atom(atom_171_10).
atom_number(molecule171,atom_171_10,10).
atom_coordinate_x(atom_171_10,5.6584).
atom_coordinate_y(atom_171_10,-1.9337).
atom_coordinate_z(atom_171_10,0.0000).
atom_symbol(atom_171_10,o).
mass_difference(atom_171_10,0).
charge(atom_171_10,0).
atom_atom_mapping_number(atom_171_10,0).
is_atom(atom_171_11).
atom_number(molecule171,atom_171_11,11).
atom_coordinate_x(atom_171_11,6.8154).
atom_coordinate_y(atom_171_11,-3.9149).
atom_coordinate_z(atom_171_11,0.0000).
atom_symbol(atom_171_11,c).
mass_difference(atom_171_11,0).
charge(atom_171_11,0).
atom_atom_mapping_number(atom_171_11,0).
is_atom(atom_171_12).
atom_number(molecule171,atom_171_12,12).
atom_coordinate_x(atom_171_12,12.4421).
atom_coordinate_y(atom_171_12,-1.9495).
atom_coordinate_z(atom_171_12,0.0000).
atom_symbol(atom_171_12,c).
mass_difference(atom_171_12,0).
charge(atom_171_12,0).
atom_atom_mapping_number(atom_171_12,0).
is_atom(atom_171_13).
atom_number(molecule171,atom_171_13,13).
atom_coordinate_x(atom_171_13,10.2073).
atom_coordinate_y(atom_171_13,-5.8644).
atom_coordinate_z(atom_171_13,0.0000).
atom_symbol(atom_171_13,o).
mass_difference(atom_171_13,0).
charge(atom_171_13,0).
atom_atom_mapping_number(atom_171_13,0).
is_atom(atom_171_14).
atom_number(molecule171,atom_171_14,14).
atom_coordinate_x(atom_171_14,13.5674).
atom_coordinate_y(atom_171_14,-2.6152).
atom_coordinate_z(atom_171_14,0.0000).
atom_symbol(atom_171_14,c).
mass_difference(atom_171_14,0).
charge(atom_171_14,0).
atom_atom_mapping_number(atom_171_14,0).
is_atom(atom_171_15).
atom_number(molecule171,atom_171_15,15).
atom_coordinate_x(atom_171_15,12.4421).
atom_coordinate_y(atom_171_15,-0.6657).
atom_coordinate_z(atom_171_15,0.0000).
atom_symbol(atom_171_15,c).
mass_difference(atom_171_15,0).
charge(atom_171_15,0).
atom_atom_mapping_number(atom_171_15,0).
is_atom(atom_171_16).
atom_number(molecule171,atom_171_16,16).
atom_coordinate_x(atom_171_16,7.9408).
atom_coordinate_y(atom_171_16,-5.8644).
atom_coordinate_z(atom_171_16,0.0000).
atom_symbol(atom_171_16,o).
mass_difference(atom_171_16,0).
charge(atom_171_16,0).
atom_atom_mapping_number(atom_171_16,0).
is_atom(atom_171_17).
atom_number(molecule171,atom_171_17,17).
atom_coordinate_x(atom_171_17,14.7086).
atom_coordinate_y(atom_171_17,-0.6657).
atom_coordinate_z(atom_171_17,0.0000).
atom_symbol(atom_171_17,c).
mass_difference(atom_171_17,0).
charge(atom_171_17,0).
atom_atom_mapping_number(atom_171_17,0).
is_atom(atom_171_18).
atom_number(molecule171,atom_171_18,18).
atom_coordinate_x(atom_171_18,13.5674).
atom_coordinate_y(atom_171_18,-0.0158).
atom_coordinate_z(atom_171_18,0.0000).
atom_symbol(atom_171_18,c).
mass_difference(atom_171_18,0).
charge(atom_171_18,0).
atom_atom_mapping_number(atom_171_18,0).
is_atom(atom_171_19).
atom_number(molecule171,atom_171_19,19).
atom_coordinate_x(atom_171_19,14.7086).
atom_coordinate_y(atom_171_19,-1.9495).
atom_coordinate_z(atom_171_19,0.0000).
atom_symbol(atom_171_19,c).
mass_difference(atom_171_19,0).
charge(atom_171_19,0).
atom_atom_mapping_number(atom_171_19,0).
is_atom(atom_171_20).
atom_number(molecule171,atom_171_20,20).
atom_coordinate_x(atom_171_20,15.8498).
atom_coordinate_y(atom_171_20,0.0000).
atom_coordinate_z(atom_171_20,0.0000).
atom_symbol(atom_171_20,o).
mass_difference(atom_171_20,0).
charge(atom_171_20,0).
atom_atom_mapping_number(atom_171_20,0).
is_atom(atom_171_21).
atom_number(molecule171,atom_171_21,21).
atom_coordinate_x(atom_171_21,4.5172).
atom_coordinate_y(atom_171_21,-2.5835).
atom_coordinate_z(atom_171_21,0.0000).
atom_symbol(atom_171_21,c).
mass_difference(atom_171_21,0).
charge(atom_171_21,0).
atom_atom_mapping_number(atom_171_21,0).
is_atom(atom_171_22).
atom_number(molecule171,atom_171_22,22).
atom_coordinate_x(atom_171_22,4.5172).
atom_coordinate_y(atom_171_22,-3.8991).
atom_coordinate_z(atom_171_22,0.0000).
atom_symbol(atom_171_22,c).
mass_difference(atom_171_22,0).
charge(atom_171_22,0).
atom_atom_mapping_number(atom_171_22,0).
is_atom(atom_171_23).
atom_number(molecule171,atom_171_23,23).
atom_coordinate_x(atom_171_23,3.3919).
atom_coordinate_y(atom_171_23,-1.9337).
atom_coordinate_z(atom_171_23,0.0000).
atom_symbol(atom_171_23,o).
mass_difference(atom_171_23,0).
charge(atom_171_23,0).
atom_atom_mapping_number(atom_171_23,0).
is_atom(atom_171_24).
atom_number(molecule171,atom_171_24,24).
atom_coordinate_x(atom_171_24,3.3919).
atom_coordinate_y(atom_171_24,-4.5489).
atom_coordinate_z(atom_171_24,0.0000).
atom_symbol(atom_171_24,c).
mass_difference(atom_171_24,0).
charge(atom_171_24,0).
atom_atom_mapping_number(atom_171_24,0).
is_atom(atom_171_25).
atom_number(molecule171,atom_171_25,25).
atom_coordinate_x(atom_171_25,2.2665).
atom_coordinate_y(atom_171_25,-2.5835).
atom_coordinate_z(atom_171_25,0.0000).
atom_symbol(atom_171_25,c).
mass_difference(atom_171_25,0).
charge(atom_171_25,0).
atom_atom_mapping_number(atom_171_25,0).
is_atom(atom_171_26).
atom_number(molecule171,atom_171_26,26).
atom_coordinate_x(atom_171_26,2.2665).
atom_coordinate_y(atom_171_26,-3.8991).
atom_coordinate_z(atom_171_26,0.0000).
atom_symbol(atom_171_26,c).
mass_difference(atom_171_26,0).
charge(atom_171_26,0).
atom_atom_mapping_number(atom_171_26,0).
is_atom(atom_171_27).
atom_number(molecule171,atom_171_27,27).
atom_coordinate_x(atom_171_27,5.6584).
atom_coordinate_y(atom_171_27,-4.5489).
atom_coordinate_z(atom_171_27,0.0000).
atom_symbol(atom_171_27,o).
mass_difference(atom_171_27,0).
charge(atom_171_27,0).
atom_atom_mapping_number(atom_171_27,0).
is_atom(atom_171_28).
atom_number(molecule171,atom_171_28,28).
atom_coordinate_x(atom_171_28,3.3919).
atom_coordinate_y(atom_171_28,-5.8644).
atom_coordinate_z(atom_171_28,0.0000).
atom_symbol(atom_171_28,o).
mass_difference(atom_171_28,0).
charge(atom_171_28,0).
atom_atom_mapping_number(atom_171_28,0).
is_atom(atom_171_29).
atom_number(molecule171,atom_171_29,29).
atom_coordinate_x(atom_171_29,1.1412).
atom_coordinate_y(atom_171_29,-4.5489).
atom_coordinate_z(atom_171_29,0.0000).
atom_symbol(atom_171_29,o).
mass_difference(atom_171_29,0).
charge(atom_171_29,0).
atom_atom_mapping_number(atom_171_29,0).
is_atom(atom_171_30).
atom_number(molecule171,atom_171_30,30).
atom_coordinate_x(atom_171_30,1.1412).
atom_coordinate_y(atom_171_30,-1.9337).
atom_coordinate_z(atom_171_30,0.0000).
atom_symbol(atom_171_30,c).
mass_difference(atom_171_30,0).
charge(atom_171_30,0).
atom_atom_mapping_number(atom_171_30,0).
is_atom(atom_171_31).
atom_number(molecule171,atom_171_31,31).
atom_coordinate_x(atom_171_31,0.0000).
atom_coordinate_y(atom_171_31,-2.5835).
atom_coordinate_z(atom_171_31,0.0000).
atom_symbol(atom_171_31,o).
mass_difference(atom_171_31,0).
charge(atom_171_31,0).
atom_atom_mapping_number(atom_171_31,0).
is_atom(atom_171_32).
atom_number(molecule171,atom_171_32,32).
atom_coordinate_x(atom_171_32,5.6584).
atom_coordinate_y(atom_171_32,-6.9264).
atom_coordinate_z(atom_171_32,0.0000).
atom_symbol(atom_171_32,c).
mass_difference(atom_171_32,0).
charge(atom_171_32,0).
atom_atom_mapping_number(atom_171_32,0).
is_atom(atom_171_33).
atom_number(molecule171,atom_171_33,33).
atom_coordinate_x(atom_171_33,6.7996).
atom_coordinate_y(atom_171_33,-7.5762).
atom_coordinate_z(atom_171_33,0.0000).
atom_symbol(atom_171_33,c).
mass_difference(atom_171_33,0).
charge(atom_171_33,0).
atom_atom_mapping_number(atom_171_33,0).
is_atom(atom_171_34).
atom_number(molecule171,atom_171_34,34).
atom_coordinate_x(atom_171_34,4.5172).
atom_coordinate_y(atom_171_34,-7.5762).
atom_coordinate_z(atom_171_34,0.0000).
atom_symbol(atom_171_34,o).
mass_difference(atom_171_34,0).
charge(atom_171_34,0).
atom_atom_mapping_number(atom_171_34,0).
is_atom(atom_171_35).
atom_number(molecule171,atom_171_35,35).
atom_coordinate_x(atom_171_35,6.7996).
atom_coordinate_y(atom_171_35,-8.8759).
atom_coordinate_z(atom_171_35,0.0000).
atom_symbol(atom_171_35,c).
mass_difference(atom_171_35,0).
charge(atom_171_35,0).
atom_atom_mapping_number(atom_171_35,0).
is_atom(atom_171_36).
atom_number(molecule171,atom_171_36,36).
atom_coordinate_x(atom_171_36,4.5172).
atom_coordinate_y(atom_171_36,-8.8759).
atom_coordinate_z(atom_171_36,0.0000).
atom_symbol(atom_171_36,c).
mass_difference(atom_171_36,0).
charge(atom_171_36,0).
atom_atom_mapping_number(atom_171_36,0).
is_atom(atom_171_37).
atom_number(molecule171,atom_171_37,37).
atom_coordinate_x(atom_171_37,5.6584).
atom_coordinate_y(atom_171_37,-9.5416).
atom_coordinate_z(atom_171_37,0.0000).
atom_symbol(atom_171_37,c).
mass_difference(atom_171_37,0).
charge(atom_171_37,0).
atom_atom_mapping_number(atom_171_37,0).
is_atom(atom_171_38).
atom_number(molecule171,atom_171_38,38).
atom_coordinate_x(atom_171_38,7.9249).
atom_coordinate_y(atom_171_38,-6.9264).
atom_coordinate_z(atom_171_38,0.0000).
atom_symbol(atom_171_38,o).
mass_difference(atom_171_38,0).
charge(atom_171_38,0).
atom_atom_mapping_number(atom_171_38,0).
is_atom(atom_171_39).
atom_number(molecule171,atom_171_39,39).
atom_coordinate_x(atom_171_39,7.9249).
atom_coordinate_y(atom_171_39,-9.5416).
atom_coordinate_z(atom_171_39,0.0000).
atom_symbol(atom_171_39,o).
mass_difference(atom_171_39,0).
charge(atom_171_39,0).
atom_atom_mapping_number(atom_171_39,0).
is_atom(atom_171_40).
atom_number(molecule171,atom_171_40,40).
atom_coordinate_x(atom_171_40,5.6584).
atom_coordinate_y(atom_171_40,-10.8413).
atom_coordinate_z(atom_171_40,0.0000).
atom_symbol(atom_171_40,o).
mass_difference(atom_171_40,0).
charge(atom_171_40,0).
atom_atom_mapping_number(atom_171_40,0).
is_atom(atom_171_41).
atom_number(molecule171,atom_171_41,41).
atom_coordinate_x(atom_171_41,3.3919).
atom_coordinate_y(atom_171_41,-9.5416).
atom_coordinate_z(atom_171_41,0.0000).
atom_symbol(atom_171_41,c).
mass_difference(atom_171_41,0).
charge(atom_171_41,0).
atom_atom_mapping_number(atom_171_41,0).
dsstox_rid(molecule171,22478).
dsstox_cid(molecule171,2478).
dsstox_generic_sid(molecule171,22478).
% const92c3f38e13a2d813a1a54ea361c5a16b73fc3b785c53350f3251c9a0 --> 171_NCTRER_v4b
dsstox_fileid(molecule171,const92c3f38e13a2d813a1a54ea361c5a16b73fc3b785c53350f3251c9a0).
structure_formula(molecule171,c27h32o14).
structure_molecularweight(molecule171,580.5346).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule171,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule171,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule171,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule171,naringin).
% const4d8f35bdebd8797887c4806bd04df585fab2682c265c473a162ef3ae --> 10236-47-2
testsubstance_casrn(molecule171,const4d8f35bdebd8797887c4806bd04df585fab2682c265c473a162ef3ae).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule171,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule171,stereochem).
% const7e3012fbdc50bb32c37bb91b913edff036f78156dbfd07a210780e17 --> (2S)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-betaD-glucopyranoside
structure_chemicalname_iupac(molecule171,const7e3012fbdc50bb32c37bb91b913edff036f78156dbfd07a210780e17).
% const8dfdd7a080cca74307c33e91e4e6979ddfa8f16bdff52c760fea7644 --> O=C2C(C(O)=C3)=C(O[C@H]([C@@](C=C4)=CC=C4O)C2)C=C3O[C@H]1[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O1
structure_smiles(molecule171,const8dfdd7a080cca74307c33e91e4e6979ddfa8f16bdff52c760fea7644).
% const8dfdd7a080cca74307c33e91e4e6979ddfa8f16bdff52c760fea7644 --> O=C2C(C(O)=C3)=C(O[C@H]([C@@](C=C4)=CC=C4O)C2)C=C3O[C@H]1[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O1
structure_parent_smiles(molecule171,const8dfdd7a080cca74307c33e91e4e6979ddfa8f16bdff52c760fea7644).
% const51d9954847d0cc586d50dca65beaea9bfb2746033692c4d7186b8dbd --> InChI=1/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
structure_inchi(molecule171,const51d9954847d0cc586d50dca65beaea9bfb2746033692c4d7186b8dbd).
% constefd94e64d9f5d40597a198df8121a75e9c11a1c01ef86216f26806e1 --> DFPMSGMNTNDNHN-ZPHOTFPEBI
structure_inchikey(molecule171,constefd94e64d9f5d40597a198df8121a75e9c11a1c01ef86216f26806e1).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule171,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule171,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule171,rat).
% const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c --> Phytoestrogens Flavanones
chemclass_erb(molecule171,const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c).
er_rba(molecule171,0).
log_er_rba(molecule171,-10000).
mean_er_rba_chemclass(molecule171,0.019).
f1_ring(molecule171,1).
f2_aromaticring(molecule171,1).
f3_phenolicring(molecule171,1).
f4_heteroatom(molecule171,0).
f5_phenol3nphenyl(molecule171,1).
f6_otherkeyfeatures(molecule171,0).
logp(molecule171,-0.52).
% constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b --> structure modified v4b
note_nctrer(molecule171,constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b).
number_of_atoms(molecule172,9).
number_of_bonds(molecule172,9).
number_of_atom_lists(molecule172,0).
has_binding_with(atom_172_1,atom_172_2).
first_bound_atom(bond3634,atom_172_1).
second_bound_atom(bond3634,atom_172_2).
double_bond(bond3634).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3634).
either_ring_or_chain_topology(bond3634).
unmarked(bond3634).
has_binding_with(atom_172_1,atom_172_8).
first_bound_atom(bond3635,atom_172_1).
second_bound_atom(bond3635,atom_172_8).
single_bond(bond3635).
non_stereo_bond(bond3635).
either_ring_or_chain_topology(bond3635).
unmarked(bond3635).
has_binding_with(atom_172_1,atom_172_9).
first_bound_atom(bond3636,atom_172_1).
second_bound_atom(bond3636,atom_172_9).
single_bond(bond3636).
non_stereo_bond(bond3636).
either_ring_or_chain_topology(bond3636).
unmarked(bond3636).
has_binding_with(atom_172_2,atom_172_3).
first_bound_atom(bond3637,atom_172_2).
second_bound_atom(bond3637,atom_172_3).
single_bond(bond3637).
non_stereo_bond(bond3637).
either_ring_or_chain_topology(bond3637).
unmarked(bond3637).
has_binding_with(atom_172_2,atom_172_5).
first_bound_atom(bond3638,atom_172_2).
second_bound_atom(bond3638,atom_172_5).
single_bond(bond3638).
non_stereo_bond(bond3638).
either_ring_or_chain_topology(bond3638).
unmarked(bond3638).
has_binding_with(atom_172_3,atom_172_4).
first_bound_atom(bond3639,atom_172_3).
second_bound_atom(bond3639,atom_172_4).
single_bond(bond3639).
non_stereo_bond(bond3639).
either_ring_or_chain_topology(bond3639).
unmarked(bond3639).
has_binding_with(atom_172_5,atom_172_6).
first_bound_atom(bond3640,atom_172_5).
second_bound_atom(bond3640,atom_172_6).
double_bond(bond3640).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3640).
either_ring_or_chain_topology(bond3640).
unmarked(bond3640).
has_binding_with(atom_172_6,atom_172_7).
first_bound_atom(bond3641,atom_172_6).
second_bound_atom(bond3641,atom_172_7).
single_bond(bond3641).
non_stereo_bond(bond3641).
either_ring_or_chain_topology(bond3641).
unmarked(bond3641).
has_binding_with(atom_172_7,atom_172_8).
first_bound_atom(bond3642,atom_172_7).
second_bound_atom(bond3642,atom_172_8).
double_bond(bond3642).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3642).
either_ring_or_chain_topology(bond3642).
unmarked(bond3642).
is_atom(atom_172_1).
atom_number(molecule172,atom_172_1,1).
atom_coordinate_x(atom_172_1,1.9976).
atom_coordinate_y(atom_172_1,-1.1501).
atom_coordinate_z(atom_172_1,0.0000).
atom_symbol(atom_172_1,c).
mass_difference(atom_172_1,0).
charge(atom_172_1,0).
atom_atom_mapping_number(atom_172_1,0).
is_atom(atom_172_2).
atom_number(molecule172,atom_172_2,2).
atom_coordinate_x(atom_172_2,2.6588).
atom_coordinate_y(atom_172_2,-2.3049).
atom_coordinate_z(atom_172_2,0.0000).
atom_symbol(atom_172_2,c).
mass_difference(atom_172_2,0).
charge(atom_172_2,0).
atom_atom_mapping_number(atom_172_2,0).
is_atom(atom_172_3).
atom_number(molecule172,atom_172_3,3).
atom_coordinate_x(atom_172_3,3.9905).
atom_coordinate_y(atom_172_3,-2.3049).
atom_coordinate_z(atom_172_3,0.0000).
atom_symbol(atom_172_3,c).
mass_difference(atom_172_3,0).
charge(atom_172_3,0).
atom_atom_mapping_number(atom_172_3,0).
is_atom(atom_172_4).
atom_number(molecule172,atom_172_4,4).
atom_coordinate_x(atom_172_4,4.6563).
atom_coordinate_y(atom_172_4,-3.4550).
atom_coordinate_z(atom_172_4,0.0000).
atom_symbol(atom_172_4,c).
mass_difference(atom_172_4,0).
charge(atom_172_4,0).
atom_atom_mapping_number(atom_172_4,0).
is_atom(atom_172_5).
atom_number(molecule172,atom_172_5,5).
atom_coordinate_x(atom_172_5,1.9976).
atom_coordinate_y(atom_172_5,-3.4550).
atom_coordinate_z(atom_172_5,0.0000).
atom_symbol(atom_172_5,c).
mass_difference(atom_172_5,0).
charge(atom_172_5,0).
atom_atom_mapping_number(atom_172_5,0).
is_atom(atom_172_6).
atom_number(molecule172,atom_172_6,6).
atom_coordinate_x(atom_172_6,0.6659).
atom_coordinate_y(atom_172_6,-3.4550).
atom_coordinate_z(atom_172_6,0.0000).
atom_symbol(atom_172_6,c).
mass_difference(atom_172_6,0).
charge(atom_172_6,0).
atom_atom_mapping_number(atom_172_6,0).
is_atom(atom_172_7).
atom_number(molecule172,atom_172_7,7).
atom_coordinate_x(atom_172_7,0.0000).
atom_coordinate_y(atom_172_7,-2.3049).
atom_coordinate_z(atom_172_7,0.0000).
atom_symbol(atom_172_7,c).
mass_difference(atom_172_7,0).
charge(atom_172_7,0).
atom_atom_mapping_number(atom_172_7,0).
is_atom(atom_172_8).
atom_number(molecule172,atom_172_8,8).
atom_coordinate_x(atom_172_8,0.6659).
atom_coordinate_y(atom_172_8,-1.1501).
atom_coordinate_z(atom_172_8,0.0000).
atom_symbol(atom_172_8,c).
mass_difference(atom_172_8,0).
charge(atom_172_8,0).
atom_atom_mapping_number(atom_172_8,0).
is_atom(atom_172_9).
atom_number(molecule172,atom_172_9,9).
atom_coordinate_x(atom_172_9,2.6588).
atom_coordinate_y(atom_172_9,0.0000).
atom_coordinate_z(atom_172_9,0.0000).
atom_symbol(atom_172_9,o).
mass_difference(atom_172_9,0).
charge(atom_172_9,0).
atom_atom_mapping_number(atom_172_9,0).
dsstox_rid(molecule172,22479).
dsstox_cid(molecule172,2479).
dsstox_generic_sid(molecule172,22479).
% constf618b0a0b212d104753fdb77566cdcd4d6cbe684174eaf65027d2e16 --> 172_NCTRER_v4b
dsstox_fileid(molecule172,constf618b0a0b212d104753fdb77566cdcd4d6cbe684174eaf65027d2e16).
structure_formula(molecule172,c8h10o).
structure_molecularweight(molecule172,122.1644).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule172,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule172,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule172,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constc510c686d4c3561eaa114128d32b1390a2182548fb074573a9be012d --> 2-ethylphenol
testsubstance_chemicalname(molecule172,constc510c686d4c3561eaa114128d32b1390a2182548fb074573a9be012d).
% constd6db878bf028690535b326206ea32e7f063c60e97c63d33b75489e43 --> 90-00-6
testsubstance_casrn(molecule172,constd6db878bf028690535b326206ea32e7f063c60e97c63d33b75489e43).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule172,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constc510c686d4c3561eaa114128d32b1390a2182548fb074573a9be012d --> 2-ethylphenol
structure_chemicalname_iupac(molecule172,constc510c686d4c3561eaa114128d32b1390a2182548fb074573a9be012d).
% constf49f534fdb3d00db9bad88489ac0aeecf5f2a895b5007420d88265de --> C1(=C(CC)C=CC=C1)O
structure_smiles(molecule172,constf49f534fdb3d00db9bad88489ac0aeecf5f2a895b5007420d88265de).
% constf49f534fdb3d00db9bad88489ac0aeecf5f2a895b5007420d88265de --> C1(=C(CC)C=CC=C1)O
structure_parent_smiles(molecule172,constf49f534fdb3d00db9bad88489ac0aeecf5f2a895b5007420d88265de).
% constdaa5d726d9f55623ee48cd814f6a23c13eebd510e21cc0c30f7d0330 --> InChI=1/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3
structure_inchi(molecule172,constdaa5d726d9f55623ee48cd814f6a23c13eebd510e21cc0c30f7d0330).
% const5fcfa1d76feba544d489a8771602bf02b3216b3e5ba08a18cf81543a --> IXQGCWUGDFDQMF-UHFFFAOYAA
structure_inchikey(molecule172,const5fcfa1d76feba544d489a8771602bf02b3216b3e5ba08a18cf81543a).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule172,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule172,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule172,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule172,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule172,0).
log_er_rba(molecule172,-5000).
mean_er_rba_chemclass(molecule172,0.00088).
f1_ring(molecule172,1).
f2_aromaticring(molecule172,1).
f3_phenolicring(molecule172,1).
f4_heteroatom(molecule172,0).
f5_phenol3nphenyl(molecule172,0).
f6_otherkeyfeatures(molecule172,0).
logp(molecule172,2.55).
% const1b559ad7d0c674df15c4aa0fd2005f719dba2579e26889360761f481 --> RBA less than 1E-5
note_nctrer(molecule172,const1b559ad7d0c674df15c4aa0fd2005f719dba2579e26889360761f481).
number_of_atoms(molecule173,9).
number_of_bonds(molecule173,9).
number_of_atom_lists(molecule173,0).
has_binding_with(atom_173_1,atom_173_2).
first_bound_atom(bond3643,atom_173_1).
second_bound_atom(bond3643,atom_173_2).
double_bond(bond3643).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3643).
either_ring_or_chain_topology(bond3643).
unmarked(bond3643).
has_binding_with(atom_173_1,atom_173_7).
first_bound_atom(bond3644,atom_173_1).
second_bound_atom(bond3644,atom_173_7).
single_bond(bond3644).
non_stereo_bond(bond3644).
either_ring_or_chain_topology(bond3644).
unmarked(bond3644).
has_binding_with(atom_173_2,atom_173_3).
first_bound_atom(bond3645,atom_173_2).
second_bound_atom(bond3645,atom_173_3).
single_bond(bond3645).
non_stereo_bond(bond3645).
either_ring_or_chain_topology(bond3645).
unmarked(bond3645).
has_binding_with(atom_173_2,atom_173_4).
first_bound_atom(bond3646,atom_173_2).
second_bound_atom(bond3646,atom_173_4).
single_bond(bond3646).
non_stereo_bond(bond3646).
either_ring_or_chain_topology(bond3646).
unmarked(bond3646).
has_binding_with(atom_173_4,atom_173_5).
first_bound_atom(bond3647,atom_173_4).
second_bound_atom(bond3647,atom_173_5).
double_bond(bond3647).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3647).
either_ring_or_chain_topology(bond3647).
unmarked(bond3647).
has_binding_with(atom_173_5,atom_173_6).
first_bound_atom(bond3648,atom_173_5).
second_bound_atom(bond3648,atom_173_6).
single_bond(bond3648).
non_stereo_bond(bond3648).
either_ring_or_chain_topology(bond3648).
unmarked(bond3648).
has_binding_with(atom_173_6,atom_173_7).
first_bound_atom(bond3649,atom_173_6).
second_bound_atom(bond3649,atom_173_7).
double_bond(bond3649).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3649).
either_ring_or_chain_topology(bond3649).
unmarked(bond3649).
has_binding_with(atom_173_7,atom_173_8).
first_bound_atom(bond3650,atom_173_7).
second_bound_atom(bond3650,atom_173_8).
single_bond(bond3650).
non_stereo_bond(bond3650).
either_ring_or_chain_topology(bond3650).
unmarked(bond3650).
has_binding_with(atom_173_8,atom_173_9).
first_bound_atom(bond3651,atom_173_8).
second_bound_atom(bond3651,atom_173_9).
single_bond(bond3651).
non_stereo_bond(bond3651).
either_ring_or_chain_topology(bond3651).
unmarked(bond3651).
is_atom(atom_173_1).
atom_number(molecule173,atom_173_1,1).
atom_coordinate_x(atom_173_1,2.3042).
atom_coordinate_y(atom_173_1,-2.6614).
atom_coordinate_z(atom_173_1,0.0000).
atom_symbol(atom_173_1,c).
mass_difference(atom_173_1,0).
charge(atom_173_1,0).
atom_atom_mapping_number(atom_173_1,0).
is_atom(atom_173_2).
atom_number(molecule173,atom_173_2,2).
atom_coordinate_x(atom_173_2,1.1521).
atom_coordinate_y(atom_173_2,-1.9989).
atom_coordinate_z(atom_173_2,0.0000).
atom_symbol(atom_173_2,c).
mass_difference(atom_173_2,0).
charge(atom_173_2,0).
atom_atom_mapping_number(atom_173_2,0).
is_atom(atom_173_3).
atom_number(molecule173,atom_173_3,3).
atom_coordinate_x(atom_173_3,0.0000).
atom_coordinate_y(atom_173_3,-2.6614).
atom_coordinate_z(atom_173_3,0.0000).
atom_symbol(atom_173_3,o).
mass_difference(atom_173_3,0).
charge(atom_173_3,0).
atom_atom_mapping_number(atom_173_3,0).
is_atom(atom_173_4).
atom_number(molecule173,atom_173_4,4).
atom_coordinate_x(atom_173_4,1.1521).
atom_coordinate_y(atom_173_4,-0.6682).
atom_coordinate_z(atom_173_4,0.0000).
atom_symbol(atom_173_4,c).
mass_difference(atom_173_4,0).
charge(atom_173_4,0).
atom_atom_mapping_number(atom_173_4,0).
is_atom(atom_173_5).
atom_number(molecule173,atom_173_5,5).
atom_coordinate_x(atom_173_5,2.3042).
atom_coordinate_y(atom_173_5,0.0000).
atom_coordinate_z(atom_173_5,0.0000).
atom_symbol(atom_173_5,c).
mass_difference(atom_173_5,0).
charge(atom_173_5,0).
atom_atom_mapping_number(atom_173_5,0).
is_atom(atom_173_6).
atom_number(molecule173,atom_173_6,6).
atom_coordinate_x(atom_173_6,3.4563).
atom_coordinate_y(atom_173_6,-0.6682).
atom_coordinate_z(atom_173_6,0.0000).
atom_symbol(atom_173_6,c).
mass_difference(atom_173_6,0).
charge(atom_173_6,0).
atom_atom_mapping_number(atom_173_6,0).
is_atom(atom_173_7).
atom_number(molecule173,atom_173_7,7).
atom_coordinate_x(atom_173_7,3.4563).
atom_coordinate_y(atom_173_7,-1.9989).
atom_coordinate_z(atom_173_7,0.0000).
atom_symbol(atom_173_7,c).
mass_difference(atom_173_7,0).
charge(atom_173_7,0).
atom_atom_mapping_number(atom_173_7,0).
is_atom(atom_173_8).
atom_number(molecule173,atom_173_8,8).
atom_coordinate_x(atom_173_8,4.6084).
atom_coordinate_y(atom_173_8,-2.6614).
atom_coordinate_z(atom_173_8,0.0000).
atom_symbol(atom_173_8,c).
mass_difference(atom_173_8,0).
charge(atom_173_8,0).
atom_atom_mapping_number(atom_173_8,0).
is_atom(atom_173_9).
atom_number(molecule173,atom_173_9,9).
atom_coordinate_x(atom_173_9,5.7605).
atom_coordinate_y(atom_173_9,-1.9989).
atom_coordinate_z(atom_173_9,0.0000).
atom_symbol(atom_173_9,c).
mass_difference(atom_173_9,0).
charge(atom_173_9,0).
atom_atom_mapping_number(atom_173_9,0).
dsstox_rid(molecule173,22480).
dsstox_cid(molecule173,2480).
dsstox_generic_sid(molecule173,22480).
% const57203e8f8da5031d82cc9d588ffe5de2ed333d1ada382c01cc337a7a --> 173_NCTRER_v4b
dsstox_fileid(molecule173,const57203e8f8da5031d82cc9d588ffe5de2ed333d1ada382c01cc337a7a).
structure_formula(molecule173,c8h10o).
structure_molecularweight(molecule173,122.1644).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule173,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule173,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule173,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constc8ee94e2edfc5fa22bb996225ce3fbd803593585db152e7a59bd5161 --> m-ethylphenol
testsubstance_chemicalname(molecule173,constc8ee94e2edfc5fa22bb996225ce3fbd803593585db152e7a59bd5161).
% constc6a505c9438fea015b5f4a5f98ce846046b2b54245f3c279e31eed50 --> 620-17-7
testsubstance_casrn(molecule173,constc6a505c9438fea015b5f4a5f98ce846046b2b54245f3c279e31eed50).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule173,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const4b23d3a2e17d6ded9206433936500638bdab8d3e1a1b7c1f640c67b7 --> 3-ethylphenol
structure_chemicalname_iupac(molecule173,const4b23d3a2e17d6ded9206433936500638bdab8d3e1a1b7c1f640c67b7).
% const25730f01c75cdce73ab7570c1f0d4bfb50ad690978371d9f1352009d --> C1=C(O)C=CC=C1CC
structure_smiles(molecule173,const25730f01c75cdce73ab7570c1f0d4bfb50ad690978371d9f1352009d).
% const25730f01c75cdce73ab7570c1f0d4bfb50ad690978371d9f1352009d --> C1=C(O)C=CC=C1CC
structure_parent_smiles(molecule173,const25730f01c75cdce73ab7570c1f0d4bfb50ad690978371d9f1352009d).
% const2cbe854716c6ee6d6e12a49c17957e276b442fe50100eea3036c735c --> InChI=1/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3
structure_inchi(molecule173,const2cbe854716c6ee6d6e12a49c17957e276b442fe50100eea3036c735c).
% constfc4ef558922401460a1eb7946486788fde548c4a93f3f70b02acb304 --> HMNKTRSOROOSPP-UHFFFAOYAM
structure_inchikey(molecule173,constfc4ef558922401460a1eb7946486788fde548c4a93f3f70b02acb304).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule173,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule173,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule173,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule173,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule173,0.00013).
log_er_rba(molecule173,-3.87).
mean_er_rba_chemclass(molecule173,0.00088).
f1_ring(molecule173,1).
f2_aromaticring(molecule173,1).
f3_phenolicring(molecule173,1).
f4_heteroatom(molecule173,0).
f5_phenol3nphenyl(molecule173,0).
f6_otherkeyfeatures(molecule173,1).
logp(molecule173,2.55).
number_of_atoms(molecule174,34).
number_of_bonds(molecule174,37).
number_of_atom_lists(molecule174,0).
has_binding_with(atom_174_1,atom_174_4).
first_bound_atom(bond3652,atom_174_1).
second_bound_atom(bond3652,atom_174_4).
single_bond(bond3652).
non_stereo_bond(bond3652).
either_ring_or_chain_topology(bond3652).
unmarked(bond3652).
has_binding_with(atom_174_1,atom_174_7).
first_bound_atom(bond3653,atom_174_1).
second_bound_atom(bond3653,atom_174_7).
single_bond(bond3653).
non_stereo_bond(bond3653).
either_ring_or_chain_topology(bond3653).
unmarked(bond3653).
has_binding_with(atom_174_1,atom_174_9).
first_bound_atom(bond3654,atom_174_1).
second_bound_atom(bond3654,atom_174_9).
single_bond(bond3654).
non_stereo_bond(bond3654).
either_ring_or_chain_topology(bond3654).
unmarked(bond3654).
has_binding_with(atom_174_1,atom_174_19).
first_bound_atom(bond3655,atom_174_1).
second_bound_atom(bond3655,atom_174_19).
single_bond(bond3655).
single_bond_up_stereochemistry(bond3655).
either_ring_or_chain_topology(bond3655).
unmarked(bond3655).
has_binding_with(atom_174_2,atom_174_5).
first_bound_atom(bond3656,atom_174_2).
second_bound_atom(bond3656,atom_174_5).
single_bond(bond3656).
non_stereo_bond(bond3656).
either_ring_or_chain_topology(bond3656).
unmarked(bond3656).
has_binding_with(atom_174_2,atom_174_3).
first_bound_atom(bond3657,atom_174_2).
second_bound_atom(bond3657,atom_174_3).
single_bond(bond3657).
non_stereo_bond(bond3657).
either_ring_or_chain_topology(bond3657).
unmarked(bond3657).
has_binding_with(atom_174_2,atom_174_13).
first_bound_atom(bond3658,atom_174_2).
second_bound_atom(bond3658,atom_174_13).
single_bond(bond3658).
non_stereo_bond(bond3658).
either_ring_or_chain_topology(bond3658).
unmarked(bond3658).
has_binding_with(atom_174_2,atom_174_23).
first_bound_atom(bond3659,atom_174_2).
second_bound_atom(bond3659,atom_174_23).
single_bond(bond3659).
single_bond_up_stereochemistry(bond3659).
either_ring_or_chain_topology(bond3659).
unmarked(bond3659).
has_binding_with(atom_174_3,atom_174_15).
first_bound_atom(bond3660,atom_174_3).
second_bound_atom(bond3660,atom_174_15).
single_bond(bond3660).
non_stereo_bond(bond3660).
either_ring_or_chain_topology(bond3660).
unmarked(bond3660).
has_binding_with(atom_174_3,atom_174_8).
first_bound_atom(bond3661,atom_174_3).
second_bound_atom(bond3661,atom_174_8).
double_bond(bond3661).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3661).
either_ring_or_chain_topology(bond3661).
unmarked(bond3661).
has_binding_with(atom_174_4,atom_174_6).
first_bound_atom(bond3662,atom_174_4).
second_bound_atom(bond3662,atom_174_6).
single_bond(bond3662).
non_stereo_bond(bond3662).
either_ring_or_chain_topology(bond3662).
unmarked(bond3662).
has_binding_with(atom_174_4,atom_174_12).
first_bound_atom(bond3663,atom_174_4).
second_bound_atom(bond3663,atom_174_12).
single_bond(bond3663).
non_stereo_bond(bond3663).
either_ring_or_chain_topology(bond3663).
unmarked(bond3663).
has_binding_with(atom_174_4,atom_174_33).
first_bound_atom(bond3664,atom_174_4).
second_bound_atom(bond3664,atom_174_33).
single_bond(bond3664).
single_bond_down_stereochemistry(bond3664).
either_ring_or_chain_topology(bond3664).
unmarked(bond3664).
has_binding_with(atom_174_5,atom_174_11).
first_bound_atom(bond3665,atom_174_5).
second_bound_atom(bond3665,atom_174_11).
single_bond(bond3665).
non_stereo_bond(bond3665).
either_ring_or_chain_topology(bond3665).
unmarked(bond3665).
has_binding_with(atom_174_5,atom_174_6).
first_bound_atom(bond3666,atom_174_5).
second_bound_atom(bond3666,atom_174_6).
single_bond(bond3666).
non_stereo_bond(bond3666).
either_ring_or_chain_topology(bond3666).
unmarked(bond3666).
has_binding_with(atom_174_5,atom_174_34).
first_bound_atom(bond3667,atom_174_5).
second_bound_atom(bond3667,atom_174_34).
single_bond(bond3667).
single_bond_down_stereochemistry(bond3667).
either_ring_or_chain_topology(bond3667).
unmarked(bond3667).
has_binding_with(atom_174_6,atom_174_10).
first_bound_atom(bond3668,atom_174_6).
second_bound_atom(bond3668,atom_174_10).
single_bond(bond3668).
non_stereo_bond(bond3668).
either_ring_or_chain_topology(bond3668).
unmarked(bond3668).
has_binding_with(atom_174_6,atom_174_31).
first_bound_atom(bond3669,atom_174_6).
second_bound_atom(bond3669,atom_174_31).
single_bond(bond3669).
single_bond_up_stereochemistry(bond3669).
either_ring_or_chain_topology(bond3669).
unmarked(bond3669).
has_binding_with(atom_174_7,atom_174_14).
first_bound_atom(bond3670,atom_174_7).
second_bound_atom(bond3670,atom_174_14).
single_bond(bond3670).
non_stereo_bond(bond3670).
either_ring_or_chain_topology(bond3670).
unmarked(bond3670).
has_binding_with(atom_174_7,atom_174_16).
first_bound_atom(bond3671,atom_174_7).
second_bound_atom(bond3671,atom_174_16).
single_bond(bond3671).
non_stereo_bond(bond3671).
either_ring_or_chain_topology(bond3671).
unmarked(bond3671).
has_binding_with(atom_174_7,atom_174_32).
first_bound_atom(bond3672,atom_174_7).
second_bound_atom(bond3672,atom_174_32).
single_bond(bond3672).
single_bond_down_stereochemistry(bond3672).
either_ring_or_chain_topology(bond3672).
unmarked(bond3672).
has_binding_with(atom_174_8,atom_174_10).
first_bound_atom(bond3673,atom_174_8).
second_bound_atom(bond3673,atom_174_10).
single_bond(bond3673).
non_stereo_bond(bond3673).
either_ring_or_chain_topology(bond3673).
unmarked(bond3673).
has_binding_with(atom_174_9,atom_174_11).
first_bound_atom(bond3674,atom_174_9).
second_bound_atom(bond3674,atom_174_11).
single_bond(bond3674).
non_stereo_bond(bond3674).
either_ring_or_chain_topology(bond3674).
unmarked(bond3674).
has_binding_with(atom_174_12,atom_174_14).
first_bound_atom(bond3675,atom_174_12).
second_bound_atom(bond3675,atom_174_14).
single_bond(bond3675).
non_stereo_bond(bond3675).
either_ring_or_chain_topology(bond3675).
unmarked(bond3675).
has_binding_with(atom_174_13,atom_174_21).
first_bound_atom(bond3676,atom_174_13).
second_bound_atom(bond3676,atom_174_21).
single_bond(bond3676).
non_stereo_bond(bond3676).
either_ring_or_chain_topology(bond3676).
unmarked(bond3676).
has_binding_with(atom_174_15,atom_174_22).
first_bound_atom(bond3677,atom_174_15).
second_bound_atom(bond3677,atom_174_22).
single_bond(bond3677).
non_stereo_bond(bond3677).
either_ring_or_chain_topology(bond3677).
unmarked(bond3677).
has_binding_with(atom_174_16,atom_174_17).
first_bound_atom(bond3678,atom_174_16).
second_bound_atom(bond3678,atom_174_17).
single_bond(bond3678).
non_stereo_bond(bond3678).
either_ring_or_chain_topology(bond3678).
unmarked(bond3678).
has_binding_with(atom_174_16,atom_174_27).
first_bound_atom(bond3679,atom_174_16).
second_bound_atom(bond3679,atom_174_27).
single_bond(bond3679).
single_bond_down_stereochemistry(bond3679).
either_ring_or_chain_topology(bond3679).
unmarked(bond3679).
has_binding_with(atom_174_17,atom_174_18).
first_bound_atom(bond3680,atom_174_17).
second_bound_atom(bond3680,atom_174_18).
single_bond(bond3680).
non_stereo_bond(bond3680).
either_ring_or_chain_topology(bond3680).
unmarked(bond3680).
has_binding_with(atom_174_18,atom_174_20).
first_bound_atom(bond3681,atom_174_18).
second_bound_atom(bond3681,atom_174_20).
single_bond(bond3681).
non_stereo_bond(bond3681).
either_ring_or_chain_topology(bond3681).
unmarked(bond3681).
has_binding_with(atom_174_20,atom_174_24).
first_bound_atom(bond3682,atom_174_20).
second_bound_atom(bond3682,atom_174_24).
single_bond(bond3682).
non_stereo_bond(bond3682).
either_ring_or_chain_topology(bond3682).
unmarked(bond3682).
has_binding_with(atom_174_20,atom_174_26).
first_bound_atom(bond3683,atom_174_20).
second_bound_atom(bond3683,atom_174_26).
single_bond(bond3683).
single_bond_up_stereochemistry(bond3683).
either_ring_or_chain_topology(bond3683).
unmarked(bond3683).
has_binding_with(atom_174_21,atom_174_22).
first_bound_atom(bond3684,atom_174_21).
second_bound_atom(bond3684,atom_174_22).
single_bond(bond3684).
non_stereo_bond(bond3684).
either_ring_or_chain_topology(bond3684).
unmarked(bond3684).
has_binding_with(atom_174_22,atom_174_25).
first_bound_atom(bond3685,atom_174_22).
second_bound_atom(bond3685,atom_174_25).
single_bond(bond3685).
single_bond_up_stereochemistry(bond3685).
either_ring_or_chain_topology(bond3685).
unmarked(bond3685).
has_binding_with(atom_174_24,atom_174_28).
first_bound_atom(bond3686,atom_174_24).
second_bound_atom(bond3686,atom_174_28).
single_bond(bond3686).
non_stereo_bond(bond3686).
either_ring_or_chain_topology(bond3686).
unmarked(bond3686).
has_binding_with(atom_174_24,atom_174_29).
first_bound_atom(bond3687,atom_174_24).
second_bound_atom(bond3687,atom_174_29).
single_bond(bond3687).
non_stereo_bond(bond3687).
either_ring_or_chain_topology(bond3687).
unmarked(bond3687).
has_binding_with(atom_174_26,atom_174_30).
first_bound_atom(bond3688,atom_174_26).
second_bound_atom(bond3688,atom_174_30).
single_bond(bond3688).
non_stereo_bond(bond3688).
either_ring_or_chain_topology(bond3688).
unmarked(bond3688).
is_atom(atom_174_1).
atom_number(molecule174,atom_174_1,1).
atom_coordinate_x(atom_174_1,6.9132).
atom_coordinate_y(atom_174_1,-4.3955).
atom_coordinate_z(atom_174_1,0.0000).
atom_symbol(atom_174_1,c).
mass_difference(atom_174_1,0).
charge(atom_174_1,0).
atom_atom_mapping_number(atom_174_1,0).
is_atom(atom_174_2).
atom_number(molecule174,atom_174_2,2).
atom_coordinate_x(atom_174_2,3.4914).
atom_coordinate_y(atom_174_2,-6.4124).
atom_coordinate_z(atom_174_2,0.0000).
atom_symbol(atom_174_2,c).
mass_difference(atom_174_2,0).
charge(atom_174_2,0).
atom_atom_mapping_number(atom_174_2,0).
is_atom(atom_174_3).
atom_number(molecule174,atom_174_3,3).
atom_coordinate_x(atom_174_3,3.4914).
atom_coordinate_y(atom_174_3,-7.7061).
atom_coordinate_z(atom_174_3,0.0000).
atom_symbol(atom_174_3,c).
mass_difference(atom_174_3,0).
charge(atom_174_3,0).
atom_atom_mapping_number(atom_174_3,0).
is_atom(atom_174_4).
atom_number(molecule174,atom_174_4,4).
atom_coordinate_x(atom_174_4,6.9132).
atom_coordinate_y(atom_174_4,-5.7169).
atom_coordinate_z(atom_174_4,0.0000).
atom_symbol(atom_174_4,c).
mass_difference(atom_174_4,0).
charge(atom_174_4,0).
atom_atom_mapping_number(atom_174_4,0).
is_atom(atom_174_5).
atom_number(molecule174,atom_174_5,5).
atom_coordinate_x(atom_174_5,4.6181).
atom_coordinate_y(atom_174_5,-5.7169).
atom_coordinate_z(atom_174_5,0.0000).
atom_symbol(atom_174_5,c).
mass_difference(atom_174_5,0).
charge(atom_174_5,0).
atom_atom_mapping_number(atom_174_5,0).
is_atom(atom_174_6).
atom_number(molecule174,atom_174_6,6).
atom_coordinate_x(atom_174_6,5.7726).
atom_coordinate_y(atom_174_6,-6.4124).
atom_coordinate_z(atom_174_6,0.0000).
atom_symbol(atom_174_6,c).
mass_difference(atom_174_6,0).
charge(atom_174_6,0).
atom_atom_mapping_number(atom_174_6,0).
is_atom(atom_174_7).
atom_number(molecule174,atom_174_7,7).
atom_coordinate_x(atom_174_7,8.1929).
atom_coordinate_y(atom_174_7,-3.9643).
atom_coordinate_z(atom_174_7,0.0000).
atom_symbol(atom_174_7,c).
mass_difference(atom_174_7,0).
charge(atom_174_7,0).
atom_atom_mapping_number(atom_174_7,0).
is_atom(atom_174_8).
atom_number(molecule174,atom_174_8,8).
atom_coordinate_x(atom_174_8,4.6181).
atom_coordinate_y(atom_174_8,-8.3598).
atom_coordinate_z(atom_174_8,0.0000).
atom_symbol(atom_174_8,c).
mass_difference(atom_174_8,0).
charge(atom_174_8,0).
atom_atom_mapping_number(atom_174_8,0).
is_atom(atom_174_9).
atom_number(molecule174,atom_174_9,9).
atom_coordinate_x(atom_174_9,5.7726).
atom_coordinate_y(atom_174_9,-3.7000).
atom_coordinate_z(atom_174_9,0.0000).
atom_symbol(atom_174_9,c).
mass_difference(atom_174_9,0).
charge(atom_174_9,0).
atom_atom_mapping_number(atom_174_9,0).
is_atom(atom_174_10).
atom_number(molecule174,atom_174_10,10).
atom_coordinate_x(atom_174_10,5.7726).
atom_coordinate_y(atom_174_10,-7.7061).
atom_coordinate_z(atom_174_10,0.0000).
atom_symbol(atom_174_10,c).
mass_difference(atom_174_10,0).
charge(atom_174_10,0).
atom_atom_mapping_number(atom_174_10,0).
is_atom(atom_174_11).
atom_number(molecule174,atom_174_11,11).
atom_coordinate_x(atom_174_11,4.6181).
atom_coordinate_y(atom_174_11,-4.3955).
atom_coordinate_z(atom_174_11,0.0000).
atom_symbol(atom_174_11,c).
mass_difference(atom_174_11,0).
charge(atom_174_11,0).
atom_atom_mapping_number(atom_174_11,0).
is_atom(atom_174_12).
atom_number(molecule174,atom_174_12,12).
atom_coordinate_x(atom_174_12,8.1929).
atom_coordinate_y(atom_174_12,-6.1203).
atom_coordinate_z(atom_174_12,0.0000).
atom_symbol(atom_174_12,c).
mass_difference(atom_174_12,0).
charge(atom_174_12,0).
atom_atom_mapping_number(atom_174_12,0).
is_atom(atom_174_13).
atom_number(molecule174,atom_174_13,13).
atom_coordinate_x(atom_174_13,2.3229).
atom_coordinate_y(atom_174_13,-5.7169).
atom_coordinate_z(atom_174_13,0.0000).
atom_symbol(atom_174_13,c).
mass_difference(atom_174_13,0).
charge(atom_174_13,0).
atom_atom_mapping_number(atom_174_13,0).
is_atom(atom_174_14).
atom_number(molecule174,atom_174_14,14).
atom_coordinate_x(atom_174_14,8.9579).
atom_coordinate_y(atom_174_14,-5.0354).
atom_coordinate_z(atom_174_14,0.0000).
atom_symbol(atom_174_14,c).
mass_difference(atom_174_14,0).
charge(atom_174_14,0).
atom_atom_mapping_number(atom_174_14,0).
is_atom(atom_174_15).
atom_number(molecule174,atom_174_15,15).
atom_coordinate_x(atom_174_15,2.3229).
atom_coordinate_y(atom_174_15,-8.3598).
atom_coordinate_z(atom_174_15,0.0000).
atom_symbol(atom_174_15,c).
mass_difference(atom_174_15,0).
charge(atom_174_15,0).
atom_atom_mapping_number(atom_174_15,0).
is_atom(atom_174_16).
atom_number(molecule174,atom_174_16,16).
atom_coordinate_x(atom_174_16,8.1929).
atom_coordinate_y(atom_174_16,-2.6568).
atom_coordinate_z(atom_174_16,0.0000).
atom_symbol(atom_174_16,c).
mass_difference(atom_174_16,0).
charge(atom_174_16,0).
atom_atom_mapping_number(atom_174_16,0).
is_atom(atom_174_17).
atom_number(molecule174,atom_174_17,17).
atom_coordinate_x(atom_174_17,9.3335).
atom_coordinate_y(atom_174_17,-1.9752).
atom_coordinate_z(atom_174_17,0.0000).
atom_symbol(atom_174_17,c).
mass_difference(atom_174_17,0).
charge(atom_174_17,0).
atom_atom_mapping_number(atom_174_17,0).
is_atom(atom_174_18).
atom_number(molecule174,atom_174_18,18).
atom_coordinate_x(atom_174_18,10.4741).
atom_coordinate_y(atom_174_18,-2.6568).
atom_coordinate_z(atom_174_18,0.0000).
atom_symbol(atom_174_18,c).
mass_difference(atom_174_18,0).
charge(atom_174_18,0).
atom_atom_mapping_number(atom_174_18,0).
is_atom(atom_174_19).
atom_number(molecule174,atom_174_19,19).
atom_coordinate_x(atom_174_19,6.9132).
atom_coordinate_y(atom_174_19,-3.0323).
atom_coordinate_z(atom_174_19,0.0000).
atom_symbol(atom_174_19,c).
mass_difference(atom_174_19,0).
charge(atom_174_19,0).
atom_atom_mapping_number(atom_174_19,0).
is_atom(atom_174_20).
atom_number(molecule174,atom_174_20,20).
atom_coordinate_x(atom_174_20,11.6286).
atom_coordinate_y(atom_174_20,-1.9752).
atom_coordinate_z(atom_174_20,0.0000).
atom_symbol(atom_174_20,c).
mass_difference(atom_174_20,0).
charge(atom_174_20,0).
atom_atom_mapping_number(atom_174_20,0).
is_atom(atom_174_21).
atom_number(molecule174,atom_174_21,21).
atom_coordinate_x(atom_174_21,1.1823).
atom_coordinate_y(atom_174_21,-6.4124).
atom_coordinate_z(atom_174_21,0.0000).
atom_symbol(atom_174_21,c).
mass_difference(atom_174_21,0).
charge(atom_174_21,0).
atom_atom_mapping_number(atom_174_21,0).
is_atom(atom_174_22).
atom_number(molecule174,atom_174_22,22).
atom_coordinate_x(atom_174_22,1.1823).
atom_coordinate_y(atom_174_22,-7.7061).
atom_coordinate_z(atom_174_22,0.0000).
atom_symbol(atom_174_22,c).
mass_difference(atom_174_22,0).
charge(atom_174_22,0).
atom_atom_mapping_number(atom_174_22,0).
is_atom(atom_174_23).
atom_number(molecule174,atom_174_23,23).
atom_coordinate_x(atom_174_23,3.4914).
atom_coordinate_y(atom_174_23,-5.0493).
atom_coordinate_z(atom_174_23,0.0000).
atom_symbol(atom_174_23,c).
mass_difference(atom_174_23,0).
charge(atom_174_23,0).
atom_atom_mapping_number(atom_174_23,0).
is_atom(atom_174_24).
atom_number(molecule174,atom_174_24,24).
atom_coordinate_x(atom_174_24,12.7692).
atom_coordinate_y(atom_174_24,-2.6568).
atom_coordinate_z(atom_174_24,0.0000).
atom_symbol(atom_174_24,c).
mass_difference(atom_174_24,0).
charge(atom_174_24,0).
atom_atom_mapping_number(atom_174_24,0).
is_atom(atom_174_25).
atom_number(molecule174,atom_174_25,25).
atom_coordinate_x(atom_174_25,0.0000).
atom_coordinate_y(atom_174_25,-8.3737).
atom_coordinate_z(atom_174_25,0.0000).
atom_symbol(atom_174_25,o).
mass_difference(atom_174_25,0).
charge(atom_174_25,0).
atom_atom_mapping_number(atom_174_25,0).
is_atom(atom_174_26).
atom_number(molecule174,atom_174_26,26).
atom_coordinate_x(atom_174_26,11.6286).
atom_coordinate_y(atom_174_26,-0.6677).
atom_coordinate_z(atom_174_26,0.0000).
atom_symbol(atom_174_26,c).
mass_difference(atom_174_26,0).
charge(atom_174_26,0).
atom_atom_mapping_number(atom_174_26,0).
is_atom(atom_174_27).
atom_number(molecule174,atom_174_27,27).
atom_coordinate_x(atom_174_27,7.0523).
atom_coordinate_y(atom_174_27,-1.9752).
atom_coordinate_z(atom_174_27,0.0000).
atom_symbol(atom_174_27,c).
mass_difference(atom_174_27,0).
charge(atom_174_27,0).
atom_atom_mapping_number(atom_174_27,0).
is_atom(atom_174_28).
atom_number(molecule174,atom_174_28,28).
atom_coordinate_x(atom_174_28,13.9098).
atom_coordinate_y(atom_174_28,-1.9752).
atom_coordinate_z(atom_174_28,0.0000).
atom_symbol(atom_174_28,c).
mass_difference(atom_174_28,0).
charge(atom_174_28,0).
atom_atom_mapping_number(atom_174_28,0).
is_atom(atom_174_29).
atom_number(molecule174,atom_174_29,29).
atom_coordinate_x(atom_174_29,12.7692).
atom_coordinate_y(atom_174_29,-3.9643).
atom_coordinate_z(atom_174_29,0.0000).
atom_symbol(atom_174_29,c).
mass_difference(atom_174_29,0).
charge(atom_174_29,0).
atom_atom_mapping_number(atom_174_29,0).
is_atom(atom_174_30).
atom_number(molecule174,atom_174_30,30).
atom_coordinate_x(atom_174_30,10.4741).
atom_coordinate_y(atom_174_30,0.0000).
atom_coordinate_z(atom_174_30,0.0000).
atom_symbol(atom_174_30,c).
mass_difference(atom_174_30,0).
charge(atom_174_30,0).
atom_atom_mapping_number(atom_174_30,0).
is_atom(atom_174_31).
atom_number(molecule174,atom_174_31,31).
atom_coordinate_x(atom_174_31,5.7726).
atom_coordinate_y(atom_174_31,-5.0632).
atom_coordinate_z(atom_174_31,0.0000).
atom_symbol(atom_174_31,h).
mass_difference(atom_174_31,0).
charge(atom_174_31,0).
atom_atom_mapping_number(atom_174_31,0).
is_atom(atom_174_32).
atom_number(molecule174,atom_174_32,32).
atom_coordinate_x(atom_174_32,8.1929).
atom_coordinate_y(atom_174_32,-5.2718).
atom_coordinate_z(atom_174_32,0.0000).
atom_symbol(atom_174_32,h).
mass_difference(atom_174_32,0).
charge(atom_174_32,0).
atom_atom_mapping_number(atom_174_32,0).
is_atom(atom_174_33).
atom_number(molecule174,atom_174_33,33).
atom_coordinate_x(atom_174_33,6.9132).
atom_coordinate_y(atom_174_33,-7.0662).
atom_coordinate_z(atom_174_33,0.0000).
atom_symbol(atom_174_33,h).
mass_difference(atom_174_33,0).
charge(atom_174_33,0).
atom_atom_mapping_number(atom_174_33,0).
is_atom(atom_174_34).
atom_number(molecule174,atom_174_34,34).
atom_coordinate_x(atom_174_34,4.6181).
atom_coordinate_y(atom_174_34,-7.0662).
atom_coordinate_z(atom_174_34,0.0000).
atom_symbol(atom_174_34,h).
mass_difference(atom_174_34,0).
charge(atom_174_34,0).
atom_atom_mapping_number(atom_174_34,0).
dsstox_rid(molecule174,22481).
dsstox_cid(molecule174,2481).
dsstox_generic_sid(molecule174,22481).
% const17f473361f7fb8d681164dd076e88711101d0a2cc11c507bd658b99a --> 174_NCTRER_v4b
dsstox_fileid(molecule174,const17f473361f7fb8d681164dd076e88711101d0a2cc11c507bd658b99a).
structure_formula(molecule174,c29h50o).
structure_molecularweight(molecule174,414.7067).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule174,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule174,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule174,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule174,sitosterol).
% consta7b4dec894b5dcc9ce2958903a6fa18cd6a0fe257e0fe84f70265f64 --> 83-46-5
testsubstance_casrn(molecule174,consta7b4dec894b5dcc9ce2958903a6fa18cd6a0fe257e0fe84f70265f64).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule174,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule174,stereochem).
% constf0a74293525149a6a07d7b9407a6773e619e4c10ed942299cb0d1b87 --> (3beta)-stigmast-5-en-3-ol
structure_chemicalname_iupac(molecule174,constf0a74293525149a6a07d7b9407a6773e619e4c10ed942299cb0d1b87).
% const877b4317561f11f9d173e210bb6808d01e3a647e71b96f5c9b6beb16 --> CC(C)[C@H](CC)CC[C@@H](C)[C@H]3CC[C@H]2[C@@H]4C\C=C1\C[C@@H](O)CC[C@]1(C)[C@H]4CC[C@@]23C
structure_smiles(molecule174,const877b4317561f11f9d173e210bb6808d01e3a647e71b96f5c9b6beb16).
% const877b4317561f11f9d173e210bb6808d01e3a647e71b96f5c9b6beb16 --> CC(C)[C@H](CC)CC[C@@H](C)[C@H]3CC[C@H]2[C@@H]4C\C=C1\C[C@@H](O)CC[C@]1(C)[C@H]4CC[C@@]23C
structure_parent_smiles(molecule174,const877b4317561f11f9d173e210bb6808d01e3a647e71b96f5c9b6beb16).
% const320b221eaf2e1d3caa469fa06c51e37aa72709b8f4ce92d5881f49ca --> InChI=1/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
structure_inchi(molecule174,const320b221eaf2e1d3caa469fa06c51e37aa72709b8f4ce92d5881f49ca).
% const13c6e5c57ecbab1eb6d078003ef2ceefb1ad88cb5da1483f3065c497 --> KZJWDPNRJALLNS-VJSFXXLFBZ
structure_inchikey(molecule174,const13c6e5c57ecbab1eb6d078003ef2ceefb1ad88cb5da1483f3065c497).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule174,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule174,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule174,rat).
% constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430 --> Steroids Without aromatic A ring
chemclass_erb(molecule174,constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430).
er_rba(molecule174,0).
log_er_rba(molecule174,-10000).
mean_er_rba_chemclass(molecule174,1.24).
f1_ring(molecule174,1).
f2_aromaticring(molecule174,0).
f3_phenolicring(molecule174,0).
f4_heteroatom(molecule174,1).
f5_phenol3nphenyl(molecule174,0).
f6_otherkeyfeatures(molecule174,1).
logp(molecule174,9.65).
number_of_atoms(molecule175,20).
number_of_bonds(molecule175,21).
number_of_atom_lists(molecule175,0).
has_binding_with(atom_175_1,atom_175_2).
first_bound_atom(bond3689,atom_175_1).
second_bound_atom(bond3689,atom_175_2).
single_bond(bond3689).
non_stereo_bond(bond3689).
either_ring_or_chain_topology(bond3689).
unmarked(bond3689).
has_binding_with(atom_175_1,atom_175_18).
first_bound_atom(bond3690,atom_175_1).
second_bound_atom(bond3690,atom_175_18).
single_bond(bond3690).
non_stereo_bond(bond3690).
either_ring_or_chain_topology(bond3690).
unmarked(bond3690).
has_binding_with(atom_175_1,atom_175_19).
first_bound_atom(bond3691,atom_175_1).
second_bound_atom(bond3691,atom_175_19).
single_bond(bond3691).
non_stereo_bond(bond3691).
either_ring_or_chain_topology(bond3691).
unmarked(bond3691).
has_binding_with(atom_175_1,atom_175_20).
first_bound_atom(bond3692,atom_175_1).
second_bound_atom(bond3692,atom_175_20).
single_bond(bond3692).
non_stereo_bond(bond3692).
either_ring_or_chain_topology(bond3692).
unmarked(bond3692).
has_binding_with(atom_175_2,atom_175_3).
first_bound_atom(bond3693,atom_175_2).
second_bound_atom(bond3693,atom_175_3).
single_bond(bond3693).
non_stereo_bond(bond3693).
either_ring_or_chain_topology(bond3693).
unmarked(bond3693).
has_binding_with(atom_175_2,atom_175_11).
first_bound_atom(bond3694,atom_175_2).
second_bound_atom(bond3694,atom_175_11).
single_bond(bond3694).
non_stereo_bond(bond3694).
either_ring_or_chain_topology(bond3694).
unmarked(bond3694).
has_binding_with(atom_175_3,atom_175_4).
first_bound_atom(bond3695,atom_175_3).
second_bound_atom(bond3695,atom_175_4).
double_bond(bond3695).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3695).
either_ring_or_chain_topology(bond3695).
unmarked(bond3695).
has_binding_with(atom_175_3,atom_175_8).
first_bound_atom(bond3696,atom_175_3).
second_bound_atom(bond3696,atom_175_8).
single_bond(bond3696).
non_stereo_bond(bond3696).
either_ring_or_chain_topology(bond3696).
unmarked(bond3696).
has_binding_with(atom_175_4,atom_175_5).
first_bound_atom(bond3697,atom_175_4).
second_bound_atom(bond3697,atom_175_5).
single_bond(bond3697).
non_stereo_bond(bond3697).
either_ring_or_chain_topology(bond3697).
unmarked(bond3697).
has_binding_with(atom_175_5,atom_175_6).
first_bound_atom(bond3698,atom_175_5).
second_bound_atom(bond3698,atom_175_6).
double_bond(bond3698).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3698).
either_ring_or_chain_topology(bond3698).
unmarked(bond3698).
has_binding_with(atom_175_6,atom_175_7).
first_bound_atom(bond3699,atom_175_6).
second_bound_atom(bond3699,atom_175_7).
single_bond(bond3699).
non_stereo_bond(bond3699).
either_ring_or_chain_topology(bond3699).
unmarked(bond3699).
has_binding_with(atom_175_6,atom_175_9).
first_bound_atom(bond3700,atom_175_6).
second_bound_atom(bond3700,atom_175_9).
single_bond(bond3700).
non_stereo_bond(bond3700).
either_ring_or_chain_topology(bond3700).
unmarked(bond3700).
has_binding_with(atom_175_7,atom_175_8).
first_bound_atom(bond3701,atom_175_7).
second_bound_atom(bond3701,atom_175_8).
double_bond(bond3701).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3701).
either_ring_or_chain_topology(bond3701).
unmarked(bond3701).
has_binding_with(atom_175_9,atom_175_10).
first_bound_atom(bond3702,atom_175_9).
second_bound_atom(bond3702,atom_175_10).
single_bond(bond3702).
non_stereo_bond(bond3702).
either_ring_or_chain_topology(bond3702).
unmarked(bond3702).
has_binding_with(atom_175_11,atom_175_12).
first_bound_atom(bond3703,atom_175_11).
second_bound_atom(bond3703,atom_175_12).
single_bond(bond3703).
non_stereo_bond(bond3703).
either_ring_or_chain_topology(bond3703).
unmarked(bond3703).
has_binding_with(atom_175_11,atom_175_16).
first_bound_atom(bond3704,atom_175_11).
second_bound_atom(bond3704,atom_175_16).
double_bond(bond3704).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3704).
either_ring_or_chain_topology(bond3704).
unmarked(bond3704).
has_binding_with(atom_175_12,atom_175_13).
first_bound_atom(bond3705,atom_175_12).
second_bound_atom(bond3705,atom_175_13).
double_bond(bond3705).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3705).
either_ring_or_chain_topology(bond3705).
unmarked(bond3705).
has_binding_with(atom_175_13,atom_175_14).
first_bound_atom(bond3706,atom_175_13).
second_bound_atom(bond3706,atom_175_14).
single_bond(bond3706).
non_stereo_bond(bond3706).
either_ring_or_chain_topology(bond3706).
unmarked(bond3706).
has_binding_with(atom_175_14,atom_175_15).
first_bound_atom(bond3707,atom_175_14).
second_bound_atom(bond3707,atom_175_15).
double_bond(bond3707).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3707).
either_ring_or_chain_topology(bond3707).
unmarked(bond3707).
has_binding_with(atom_175_14,atom_175_17).
first_bound_atom(bond3708,atom_175_14).
second_bound_atom(bond3708,atom_175_17).
single_bond(bond3708).
non_stereo_bond(bond3708).
either_ring_or_chain_topology(bond3708).
unmarked(bond3708).
has_binding_with(atom_175_15,atom_175_16).
first_bound_atom(bond3709,atom_175_15).
second_bound_atom(bond3709,atom_175_16).
single_bond(bond3709).
non_stereo_bond(bond3709).
either_ring_or_chain_topology(bond3709).
unmarked(bond3709).
is_atom(atom_175_1).
atom_number(molecule175,atom_175_1,1).
atom_coordinate_x(atom_175_1,4.6022).
atom_coordinate_y(atom_175_1,-1.3268).
atom_coordinate_z(atom_175_1,0.0000).
atom_symbol(atom_175_1,c).
mass_difference(atom_175_1,0).
charge(atom_175_1,0).
atom_atom_mapping_number(atom_175_1,0).
is_atom(atom_175_2).
atom_number(molecule175,atom_175_2,2).
atom_coordinate_x(atom_175_2,4.6022).
atom_coordinate_y(atom_175_2,-2.6535).
atom_coordinate_z(atom_175_2,0.0000).
atom_symbol(atom_175_2,c).
mass_difference(atom_175_2,0).
charge(atom_175_2,0).
atom_atom_mapping_number(atom_175_2,0).
is_atom(atom_175_3).
atom_number(molecule175,atom_175_3,3).
atom_coordinate_x(atom_175_3,5.7631).
atom_coordinate_y(atom_175_3,-3.3273).
atom_coordinate_z(atom_175_3,0.0000).
atom_symbol(atom_175_3,c).
mass_difference(atom_175_3,0).
charge(atom_175_3,0).
atom_atom_mapping_number(atom_175_3,0).
is_atom(atom_175_4).
atom_number(molecule175,atom_175_4,4).
atom_coordinate_x(atom_175_4,6.9137).
atom_coordinate_y(atom_175_4,-2.6535).
atom_coordinate_z(atom_175_4,0.0000).
atom_symbol(atom_175_4,c).
mass_difference(atom_175_4,0).
charge(atom_175_4,0).
atom_atom_mapping_number(atom_175_4,0).
is_atom(atom_175_5).
atom_number(molecule175,atom_175_5,5).
atom_coordinate_x(atom_175_5,8.0642).
atom_coordinate_y(atom_175_5,-3.3273).
atom_coordinate_z(atom_175_5,0.0000).
atom_symbol(atom_175_5,c).
mass_difference(atom_175_5,0).
charge(atom_175_5,0).
atom_atom_mapping_number(atom_175_5,0).
is_atom(atom_175_6).
atom_number(molecule175,atom_175_6,6).
atom_coordinate_x(atom_175_6,8.0642).
atom_coordinate_y(atom_175_6,-4.6540).
atom_coordinate_z(atom_175_6,0.0000).
atom_symbol(atom_175_6,c).
mass_difference(atom_175_6,0).
charge(atom_175_6,0).
atom_atom_mapping_number(atom_175_6,0).
is_atom(atom_175_7).
atom_number(molecule175,atom_175_7,7).
atom_coordinate_x(atom_175_7,6.9137).
atom_coordinate_y(atom_175_7,-5.3174).
atom_coordinate_z(atom_175_7,0.0000).
atom_symbol(atom_175_7,c).
mass_difference(atom_175_7,0).
charge(atom_175_7,0).
atom_atom_mapping_number(atom_175_7,0).
is_atom(atom_175_8).
atom_number(molecule175,atom_175_8,8).
atom_coordinate_x(atom_175_8,5.7631).
atom_coordinate_y(atom_175_8,-4.6540).
atom_coordinate_z(atom_175_8,0.0000).
atom_symbol(atom_175_8,c).
mass_difference(atom_175_8,0).
charge(atom_175_8,0).
atom_atom_mapping_number(atom_175_8,0).
is_atom(atom_175_9).
atom_number(molecule175,atom_175_9,9).
atom_coordinate_x(atom_175_9,9.2148).
atom_coordinate_y(atom_175_9,-5.3174).
atom_coordinate_z(atom_175_9,0.0000).
atom_symbol(atom_175_9,o).
mass_difference(atom_175_9,0).
charge(atom_175_9,0).
atom_atom_mapping_number(atom_175_9,0).
is_atom(atom_175_10).
atom_number(molecule175,atom_175_10,10).
atom_coordinate_x(atom_175_10,10.3654).
atom_coordinate_y(atom_175_10,-4.6540).
atom_coordinate_z(atom_175_10,0.0000).
atom_symbol(atom_175_10,c).
mass_difference(atom_175_10,0).
charge(atom_175_10,0).
atom_atom_mapping_number(atom_175_10,0).
is_atom(atom_175_11).
atom_number(molecule175,atom_175_11,11).
atom_coordinate_x(atom_175_11,3.4517).
atom_coordinate_y(atom_175_11,-3.3273).
atom_coordinate_z(atom_175_11,0.0000).
atom_symbol(atom_175_11,c).
mass_difference(atom_175_11,0).
charge(atom_175_11,0).
atom_atom_mapping_number(atom_175_11,0).
is_atom(atom_175_12).
atom_number(molecule175,atom_175_12,12).
atom_coordinate_x(atom_175_12,3.4517).
atom_coordinate_y(atom_175_12,-4.6540).
atom_coordinate_z(atom_175_12,0.0000).
atom_symbol(atom_175_12,c).
mass_difference(atom_175_12,0).
charge(atom_175_12,0).
atom_atom_mapping_number(atom_175_12,0).
is_atom(atom_175_13).
atom_number(molecule175,atom_175_13,13).
atom_coordinate_x(atom_175_13,2.3011).
atom_coordinate_y(atom_175_13,-5.3174).
atom_coordinate_z(atom_175_13,0.0000).
atom_symbol(atom_175_13,c).
mass_difference(atom_175_13,0).
charge(atom_175_13,0).
atom_atom_mapping_number(atom_175_13,0).
is_atom(atom_175_14).
atom_number(molecule175,atom_175_14,14).
atom_coordinate_x(atom_175_14,1.1506).
atom_coordinate_y(atom_175_14,-4.6540).
atom_coordinate_z(atom_175_14,0.0000).
atom_symbol(atom_175_14,c).
mass_difference(atom_175_14,0).
charge(atom_175_14,0).
atom_atom_mapping_number(atom_175_14,0).
is_atom(atom_175_15).
atom_number(molecule175,atom_175_15,15).
atom_coordinate_x(atom_175_15,1.1506).
atom_coordinate_y(atom_175_15,-3.3273).
atom_coordinate_z(atom_175_15,0.0000).
atom_symbol(atom_175_15,c).
mass_difference(atom_175_15,0).
charge(atom_175_15,0).
atom_atom_mapping_number(atom_175_15,0).
is_atom(atom_175_16).
atom_number(molecule175,atom_175_16,16).
atom_coordinate_x(atom_175_16,2.3011).
atom_coordinate_y(atom_175_16,-2.6535).
atom_coordinate_z(atom_175_16,0.0000).
atom_symbol(atom_175_16,c).
mass_difference(atom_175_16,0).
charge(atom_175_16,0).
atom_atom_mapping_number(atom_175_16,0).
is_atom(atom_175_17).
atom_number(molecule175,atom_175_17,17).
atom_coordinate_x(atom_175_17,0.0000).
atom_coordinate_y(atom_175_17,-5.3174).
atom_coordinate_z(atom_175_17,0.0000).
atom_symbol(atom_175_17,o).
mass_difference(atom_175_17,0).
charge(atom_175_17,0).
atom_atom_mapping_number(atom_175_17,0).
is_atom(atom_175_18).
atom_number(molecule175,atom_175_18,18).
atom_coordinate_x(atom_175_18,3.2755).
atom_coordinate_y(atom_175_18,-1.3268).
atom_coordinate_z(atom_175_18,0.0000).
atom_symbol(atom_175_18,cl).
mass_difference(atom_175_18,0).
charge(atom_175_18,0).
atom_atom_mapping_number(atom_175_18,0).
is_atom(atom_175_19).
atom_number(molecule175,atom_175_19,19).
atom_coordinate_x(atom_175_19,4.6022).
atom_coordinate_y(atom_175_19,0.0000).
atom_coordinate_z(atom_175_19,0.0000).
atom_symbol(atom_175_19,cl).
mass_difference(atom_175_19,0).
charge(atom_175_19,0).
atom_atom_mapping_number(atom_175_19,0).
is_atom(atom_175_20).
atom_number(molecule175,atom_175_20,20).
atom_coordinate_x(atom_175_20,5.9393).
atom_coordinate_y(atom_175_20,-1.3268).
atom_coordinate_z(atom_175_20,0.0000).
atom_symbol(atom_175_20,cl).
mass_difference(atom_175_20,0).
charge(atom_175_20,0).
atom_atom_mapping_number(atom_175_20,0).
dsstox_rid(molecule175,22482).
dsstox_cid(molecule175,2482).
dsstox_generic_sid(molecule175,22482).
% const4121ffa40555980d3a05f9c38b219fd70148551cde6dea17dbfdccbe --> 175_NCTRER_v4b
dsstox_fileid(molecule175,const4121ffa40555980d3a05f9c38b219fd70148551cde6dea17dbfdccbe).
structure_formula(molecule175,c15h13cl3o2).
structure_molecularweight(molecule175,331.6255).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule175,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule175,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule175,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule175,monohydroxymethoxychlor).
% consta410b4f9eb9b5e2fbb921e0d6b7fc05b7a57a6351838b7be8d4cbb73 --> 28463-03-8
testsubstance_casrn(molecule175,consta410b4f9eb9b5e2fbb921e0d6b7fc05b7a57a6351838b7be8d4cbb73).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule175,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const562dc03ee28566ee5005ddb23babb8d2cc7d9d17e4f65b7f051c12f4 --> 4-[2,2,2-trichloro-1-(4-methoxyphenyl)ethyl]phenol
structure_chemicalname_iupac(molecule175,const562dc03ee28566ee5005ddb23babb8d2cc7d9d17e4f65b7f051c12f4).
% const66a6ea3ae0a6c104d1f0cb2d94e79eb7f735d8ce1834689fa6246378 --> C(C(C1=CC=C(C=C1)OC)C2C=CC(=CC=2)O)(Cl)(Cl)Cl
structure_smiles(molecule175,const66a6ea3ae0a6c104d1f0cb2d94e79eb7f735d8ce1834689fa6246378).
% const66a6ea3ae0a6c104d1f0cb2d94e79eb7f735d8ce1834689fa6246378 --> C(C(C1=CC=C(C=C1)OC)C2C=CC(=CC=2)O)(Cl)(Cl)Cl
structure_parent_smiles(molecule175,const66a6ea3ae0a6c104d1f0cb2d94e79eb7f735d8ce1834689fa6246378).
% constb3f0f1a1123c4923e7eaf70d5ab4a377e89bf2326bc647b45d1dff22 --> InChI=1/C15H13Cl3O2/c1-20-13-8-4-11(5-9-13)14(15(16,17)18)10-2-6-12(19)7-3-10/h2-9,14,19H,1H3
structure_inchi(molecule175,constb3f0f1a1123c4923e7eaf70d5ab4a377e89bf2326bc647b45d1dff22).
% const4806049de352702216d1d082a6d2e9b8c844434afd138fecbb705072 --> BUZUQNXGKRJIJT-UHFFFAOYAP
structure_inchikey(molecule175,const4806049de352702216d1d082a6d2e9b8c844434afd138fecbb705072).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule175,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule175,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule175,rat).
% const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf --> Diphenylmethanes DDTs
chemclass_erb(molecule175,const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf).
er_rba(molecule175,0.129).
log_er_rba(molecule175,-0.89).
mean_er_rba_chemclass(molecule175,0.0087).
f1_ring(molecule175,1).
f2_aromaticring(molecule175,1).
f3_phenolicring(molecule175,1).
f4_heteroatom(molecule175,0).
f5_phenol3nphenyl(molecule175,1).
f6_otherkeyfeatures(molecule175,0).
logp(molecule175,5.11).
number_of_atoms(molecule176,15).
number_of_bonds(molecule176,15).
number_of_atom_lists(molecule176,0).
has_binding_with(atom_176_1,atom_176_2).
first_bound_atom(bond3710,atom_176_1).
second_bound_atom(bond3710,atom_176_2).
single_bond(bond3710).
non_stereo_bond(bond3710).
either_ring_or_chain_topology(bond3710).
unmarked(bond3710).
has_binding_with(atom_176_1,atom_176_6).
first_bound_atom(bond3711,atom_176_1).
second_bound_atom(bond3711,atom_176_6).
double_bond(bond3711).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3711).
either_ring_or_chain_topology(bond3711).
unmarked(bond3711).
has_binding_with(atom_176_1,atom_176_15).
first_bound_atom(bond3712,atom_176_1).
second_bound_atom(bond3712,atom_176_15).
single_bond(bond3712).
non_stereo_bond(bond3712).
either_ring_or_chain_topology(bond3712).
unmarked(bond3712).
has_binding_with(atom_176_2,atom_176_3).
first_bound_atom(bond3713,atom_176_2).
second_bound_atom(bond3713,atom_176_3).
double_bond(bond3713).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3713).
either_ring_or_chain_topology(bond3713).
unmarked(bond3713).
has_binding_with(atom_176_3,atom_176_4).
first_bound_atom(bond3714,atom_176_3).
second_bound_atom(bond3714,atom_176_4).
single_bond(bond3714).
non_stereo_bond(bond3714).
either_ring_or_chain_topology(bond3714).
unmarked(bond3714).
has_binding_with(atom_176_4,atom_176_5).
first_bound_atom(bond3715,atom_176_4).
second_bound_atom(bond3715,atom_176_5).
double_bond(bond3715).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3715).
either_ring_or_chain_topology(bond3715).
unmarked(bond3715).
has_binding_with(atom_176_4,atom_176_7).
first_bound_atom(bond3716,atom_176_4).
second_bound_atom(bond3716,atom_176_7).
single_bond(bond3716).
non_stereo_bond(bond3716).
either_ring_or_chain_topology(bond3716).
unmarked(bond3716).
has_binding_with(atom_176_5,atom_176_6).
first_bound_atom(bond3717,atom_176_5).
second_bound_atom(bond3717,atom_176_6).
single_bond(bond3717).
non_stereo_bond(bond3717).
either_ring_or_chain_topology(bond3717).
unmarked(bond3717).
has_binding_with(atom_176_7,atom_176_8).
first_bound_atom(bond3718,atom_176_7).
second_bound_atom(bond3718,atom_176_8).
single_bond(bond3718).
non_stereo_bond(bond3718).
either_ring_or_chain_topology(bond3718).
unmarked(bond3718).
has_binding_with(atom_176_8,atom_176_9).
first_bound_atom(bond3719,atom_176_8).
second_bound_atom(bond3719,atom_176_9).
single_bond(bond3719).
non_stereo_bond(bond3719).
either_ring_or_chain_topology(bond3719).
unmarked(bond3719).
has_binding_with(atom_176_9,atom_176_10).
first_bound_atom(bond3720,atom_176_9).
second_bound_atom(bond3720,atom_176_10).
single_bond(bond3720).
non_stereo_bond(bond3720).
either_ring_or_chain_topology(bond3720).
unmarked(bond3720).
has_binding_with(atom_176_10,atom_176_11).
first_bound_atom(bond3721,atom_176_10).
second_bound_atom(bond3721,atom_176_11).
single_bond(bond3721).
non_stereo_bond(bond3721).
either_ring_or_chain_topology(bond3721).
unmarked(bond3721).
has_binding_with(atom_176_11,atom_176_12).
first_bound_atom(bond3722,atom_176_11).
second_bound_atom(bond3722,atom_176_12).
single_bond(bond3722).
non_stereo_bond(bond3722).
either_ring_or_chain_topology(bond3722).
unmarked(bond3722).
has_binding_with(atom_176_12,atom_176_13).
first_bound_atom(bond3723,atom_176_12).
second_bound_atom(bond3723,atom_176_13).
single_bond(bond3723).
non_stereo_bond(bond3723).
either_ring_or_chain_topology(bond3723).
unmarked(bond3723).
has_binding_with(atom_176_13,atom_176_14).
first_bound_atom(bond3724,atom_176_13).
second_bound_atom(bond3724,atom_176_14).
single_bond(bond3724).
non_stereo_bond(bond3724).
either_ring_or_chain_topology(bond3724).
unmarked(bond3724).
is_atom(atom_176_1).
atom_number(molecule176,atom_176_1,1).
atom_coordinate_x(atom_176_1,9.3099).
atom_coordinate_y(atom_176_1,-1.1575).
atom_coordinate_z(atom_176_1,0.0000).
atom_symbol(atom_176_1,c).
mass_difference(atom_176_1,0).
charge(atom_176_1,0).
atom_atom_mapping_number(atom_176_1,0).
is_atom(atom_176_2).
atom_number(molecule176,atom_176_2,2).
atom_coordinate_x(atom_176_2,9.9785).
atom_coordinate_y(atom_176_2,-2.3050).
atom_coordinate_z(atom_176_2,0.0000).
atom_symbol(atom_176_2,c).
mass_difference(atom_176_2,0).
charge(atom_176_2,0).
atom_atom_mapping_number(atom_176_2,0).
is_atom(atom_176_3).
atom_number(molecule176,atom_176_3,3).
atom_coordinate_x(atom_176_3,9.3099).
atom_coordinate_y(atom_176_3,-3.4625).
atom_coordinate_z(atom_176_3,0.0000).
atom_symbol(atom_176_3,c).
mass_difference(atom_176_3,0).
charge(atom_176_3,0).
atom_atom_mapping_number(atom_176_3,0).
is_atom(atom_176_4).
atom_number(molecule176,atom_176_4,4).
atom_coordinate_x(atom_176_4,7.9828).
atom_coordinate_y(atom_176_4,-3.4625).
atom_coordinate_z(atom_176_4,0.0000).
atom_symbol(atom_176_4,c).
mass_difference(atom_176_4,0).
charge(atom_176_4,0).
atom_atom_mapping_number(atom_176_4,0).
is_atom(atom_176_5).
atom_number(molecule176,atom_176_5,5).
atom_coordinate_x(atom_176_5,7.3142).
atom_coordinate_y(atom_176_5,-2.3050).
atom_coordinate_z(atom_176_5,0.0000).
atom_symbol(atom_176_5,c).
mass_difference(atom_176_5,0).
charge(atom_176_5,0).
atom_atom_mapping_number(atom_176_5,0).
is_atom(atom_176_6).
atom_number(molecule176,atom_176_6,6).
atom_coordinate_x(atom_176_6,7.9828).
atom_coordinate_y(atom_176_6,-1.1575).
atom_coordinate_z(atom_176_6,0.0000).
atom_symbol(atom_176_6,c).
mass_difference(atom_176_6,0).
charge(atom_176_6,0).
atom_atom_mapping_number(atom_176_6,0).
is_atom(atom_176_7).
atom_number(molecule176,atom_176_7,7).
atom_coordinate_x(atom_176_7,7.3142).
atom_coordinate_y(atom_176_7,-4.6101).
atom_coordinate_z(atom_176_7,0.0000).
atom_symbol(atom_176_7,o).
mass_difference(atom_176_7,0).
charge(atom_176_7,0).
atom_atom_mapping_number(atom_176_7,0).
is_atom(atom_176_8).
atom_number(molecule176,atom_176_8,8).
atom_coordinate_x(atom_176_8,5.9871).
atom_coordinate_y(atom_176_8,-4.6101).
atom_coordinate_z(atom_176_8,0.0000).
atom_symbol(atom_176_8,c).
mass_difference(atom_176_8,0).
charge(atom_176_8,0).
atom_atom_mapping_number(atom_176_8,0).
is_atom(atom_176_9).
atom_number(molecule176,atom_176_9,9).
atom_coordinate_x(atom_176_9,5.3185).
atom_coordinate_y(atom_176_9,-3.4625).
atom_coordinate_z(atom_176_9,0.0000).
atom_symbol(atom_176_9,c).
mass_difference(atom_176_9,0).
charge(atom_176_9,0).
atom_atom_mapping_number(atom_176_9,0).
is_atom(atom_176_10).
atom_number(molecule176,atom_176_10,10).
atom_coordinate_x(atom_176_10,3.9914).
atom_coordinate_y(atom_176_10,-3.4625).
atom_coordinate_z(atom_176_10,0.0000).
atom_symbol(atom_176_10,c).
mass_difference(atom_176_10,0).
charge(atom_176_10,0).
atom_atom_mapping_number(atom_176_10,0).
is_atom(atom_176_11).
atom_number(molecule176,atom_176_11,11).
atom_coordinate_x(atom_176_11,3.3228).
atom_coordinate_y(atom_176_11,-2.3050).
atom_coordinate_z(atom_176_11,0.0000).
atom_symbol(atom_176_11,c).
mass_difference(atom_176_11,0).
charge(atom_176_11,0).
atom_atom_mapping_number(atom_176_11,0).
is_atom(atom_176_12).
atom_number(molecule176,atom_176_12,12).
atom_coordinate_x(atom_176_12,1.9957).
atom_coordinate_y(atom_176_12,-2.3050).
atom_coordinate_z(atom_176_12,0.0000).
atom_symbol(atom_176_12,c).
mass_difference(atom_176_12,0).
charge(atom_176_12,0).
atom_atom_mapping_number(atom_176_12,0).
is_atom(atom_176_13).
atom_number(molecule176,atom_176_13,13).
atom_coordinate_x(atom_176_13,1.3271).
atom_coordinate_y(atom_176_13,-1.1575).
atom_coordinate_z(atom_176_13,0.0000).
atom_symbol(atom_176_13,c).
mass_difference(atom_176_13,0).
charge(atom_176_13,0).
atom_atom_mapping_number(atom_176_13,0).
is_atom(atom_176_14).
atom_number(molecule176,atom_176_14,14).
atom_coordinate_x(atom_176_14,0.0000).
atom_coordinate_y(atom_176_14,-1.1575).
atom_coordinate_z(atom_176_14,0.0000).
atom_symbol(atom_176_14,c).
mass_difference(atom_176_14,0).
charge(atom_176_14,0).
atom_atom_mapping_number(atom_176_14,0).
is_atom(atom_176_15).
atom_number(molecule176,atom_176_15,15).
atom_coordinate_x(atom_176_15,9.9785).
atom_coordinate_y(atom_176_15,0.0000).
atom_coordinate_z(atom_176_15,0.0000).
atom_symbol(atom_176_15,o).
mass_difference(atom_176_15,0).
charge(atom_176_15,0).
atom_atom_mapping_number(atom_176_15,0).
dsstox_rid(molecule176,22483).
dsstox_cid(molecule176,2483).
dsstox_generic_sid(molecule176,22483).
% const9d4b3b41cd91167551b962f7ad192451be22ce1497b2eba5ca1f74df --> 176_NCTRER_v4b
dsstox_fileid(molecule176,const9d4b3b41cd91167551b962f7ad192451be22ce1497b2eba5ca1f74df).
structure_formula(molecule176,c13h20o2).
structure_molecularweight(molecule176,208.2967).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule176,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule176,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule176,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constcb551b05c1fded7439ba0f425f2dc5276987eac7ab1ad6a23cbdcea8 --> 4-heptyloxyphenol
testsubstance_chemicalname(molecule176,constcb551b05c1fded7439ba0f425f2dc5276987eac7ab1ad6a23cbdcea8).
% constb97d7a226d0798a092e4e1d9d20d2c8bee2ce8d9b529c65e89c7bbb1 --> 13037-86-0
testsubstance_casrn(molecule176,constb97d7a226d0798a092e4e1d9d20d2c8bee2ce8d9b529c65e89c7bbb1).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule176,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const3fbc138a56deee638fe881d09b17ed4ac1d0ef7160ab517f771b0e15 --> 4-(heptyloxy)phenol
structure_chemicalname_iupac(molecule176,const3fbc138a56deee638fe881d09b17ed4ac1d0ef7160ab517f771b0e15).
% const4ef541f5bc2943d2f7c869d97722d5f67516335fb2301af57d1be4c4 --> C1(C=CC(=CC=1)OCCCCCCC)O
structure_smiles(molecule176,const4ef541f5bc2943d2f7c869d97722d5f67516335fb2301af57d1be4c4).
% const4ef541f5bc2943d2f7c869d97722d5f67516335fb2301af57d1be4c4 --> C1(C=CC(=CC=1)OCCCCCCC)O
structure_parent_smiles(molecule176,const4ef541f5bc2943d2f7c869d97722d5f67516335fb2301af57d1be4c4).
% constc84b73e2b7861b2947042aada6006c8683d7f1c12c5d9be6d30d0fc3 --> InChI=1/C13H20O2/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3
structure_inchi(molecule176,constc84b73e2b7861b2947042aada6006c8683d7f1c12c5d9be6d30d0fc3).
% const9691e6d07f42e6bd49e226d645962ed05e7d86023a42101e42c92d90 --> HZBABTUFXQLADL-UHFFFAOYAZ
structure_inchikey(molecule176,const9691e6d07f42e6bd49e226d645962ed05e7d86023a42101e42c92d90).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule176,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule176,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule176,rat).
% constdb456a0932489d929b9db177eee6e341a1f10c67c3022c5e1d5d42ee --> Phenols Alkyloxy
chemclass_erb(molecule176,constdb456a0932489d929b9db177eee6e341a1f10c67c3022c5e1d5d42ee).
er_rba(molecule176,0.00131).
log_er_rba(molecule176,-2.88).
mean_er_rba_chemclass(molecule176,0.00088).
f1_ring(molecule176,1).
f2_aromaticring(molecule176,1).
f3_phenolicring(molecule176,1).
f4_heteroatom(molecule176,0).
f5_phenol3nphenyl(molecule176,0).
f6_otherkeyfeatures(molecule176,1).
logp(molecule176,4.54).
number_of_atoms(molecule177,19).
number_of_bonds(molecule177,20).
number_of_atom_lists(molecule177,0).
has_binding_with(atom_177_1,atom_177_2).
first_bound_atom(bond3725,atom_177_1).
second_bound_atom(bond3725,atom_177_2).
double_bond(bond3725).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3725).
either_ring_or_chain_topology(bond3725).
unmarked(bond3725).
has_binding_with(atom_177_1,atom_177_5).
first_bound_atom(bond3726,atom_177_1).
second_bound_atom(bond3726,atom_177_5).
single_bond(bond3726).
non_stereo_bond(bond3726).
either_ring_or_chain_topology(bond3726).
unmarked(bond3726).
has_binding_with(atom_177_1,atom_177_13).
first_bound_atom(bond3727,atom_177_1).
second_bound_atom(bond3727,atom_177_13).
single_bond(bond3727).
non_stereo_bond(bond3727).
either_ring_or_chain_topology(bond3727).
unmarked(bond3727).
has_binding_with(atom_177_2,atom_177_3).
first_bound_atom(bond3728,atom_177_2).
second_bound_atom(bond3728,atom_177_3).
single_bond(bond3728).
non_stereo_bond(bond3728).
either_ring_or_chain_topology(bond3728).
unmarked(bond3728).
has_binding_with(atom_177_2,atom_177_4).
first_bound_atom(bond3729,atom_177_2).
second_bound_atom(bond3729,atom_177_4).
single_bond(bond3729).
non_stereo_bond(bond3729).
either_ring_or_chain_topology(bond3729).
unmarked(bond3729).
has_binding_with(atom_177_5,atom_177_6).
first_bound_atom(bond3730,atom_177_5).
second_bound_atom(bond3730,atom_177_6).
double_bond(bond3730).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3730).
either_ring_or_chain_topology(bond3730).
unmarked(bond3730).
has_binding_with(atom_177_5,atom_177_10).
first_bound_atom(bond3731,atom_177_5).
second_bound_atom(bond3731,atom_177_10).
single_bond(bond3731).
non_stereo_bond(bond3731).
either_ring_or_chain_topology(bond3731).
unmarked(bond3731).
has_binding_with(atom_177_6,atom_177_7).
first_bound_atom(bond3732,atom_177_6).
second_bound_atom(bond3732,atom_177_7).
single_bond(bond3732).
non_stereo_bond(bond3732).
either_ring_or_chain_topology(bond3732).
unmarked(bond3732).
has_binding_with(atom_177_7,atom_177_8).
first_bound_atom(bond3733,atom_177_7).
second_bound_atom(bond3733,atom_177_8).
double_bond(bond3733).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3733).
either_ring_or_chain_topology(bond3733).
unmarked(bond3733).
has_binding_with(atom_177_8,atom_177_9).
first_bound_atom(bond3734,atom_177_8).
second_bound_atom(bond3734,atom_177_9).
single_bond(bond3734).
non_stereo_bond(bond3734).
either_ring_or_chain_topology(bond3734).
unmarked(bond3734).
has_binding_with(atom_177_8,atom_177_11).
first_bound_atom(bond3735,atom_177_8).
second_bound_atom(bond3735,atom_177_11).
single_bond(bond3735).
non_stereo_bond(bond3735).
either_ring_or_chain_topology(bond3735).
unmarked(bond3735).
has_binding_with(atom_177_9,atom_177_10).
first_bound_atom(bond3736,atom_177_9).
second_bound_atom(bond3736,atom_177_10).
double_bond(bond3736).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3736).
either_ring_or_chain_topology(bond3736).
unmarked(bond3736).
has_binding_with(atom_177_11,atom_177_12).
first_bound_atom(bond3737,atom_177_11).
second_bound_atom(bond3737,atom_177_12).
single_bond(bond3737).
non_stereo_bond(bond3737).
either_ring_or_chain_topology(bond3737).
unmarked(bond3737).
has_binding_with(atom_177_13,atom_177_14).
first_bound_atom(bond3738,atom_177_13).
second_bound_atom(bond3738,atom_177_14).
double_bond(bond3738).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3738).
either_ring_or_chain_topology(bond3738).
unmarked(bond3738).
has_binding_with(atom_177_13,atom_177_18).
first_bound_atom(bond3739,atom_177_13).
second_bound_atom(bond3739,atom_177_18).
single_bond(bond3739).
non_stereo_bond(bond3739).
either_ring_or_chain_topology(bond3739).
unmarked(bond3739).
has_binding_with(atom_177_14,atom_177_15).
first_bound_atom(bond3740,atom_177_14).
second_bound_atom(bond3740,atom_177_15).
single_bond(bond3740).
non_stereo_bond(bond3740).
either_ring_or_chain_topology(bond3740).
unmarked(bond3740).
has_binding_with(atom_177_15,atom_177_16).
first_bound_atom(bond3741,atom_177_15).
second_bound_atom(bond3741,atom_177_16).
double_bond(bond3741).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3741).
either_ring_or_chain_topology(bond3741).
unmarked(bond3741).
has_binding_with(atom_177_16,atom_177_17).
first_bound_atom(bond3742,atom_177_16).
second_bound_atom(bond3742,atom_177_17).
single_bond(bond3742).
non_stereo_bond(bond3742).
either_ring_or_chain_topology(bond3742).
unmarked(bond3742).
has_binding_with(atom_177_16,atom_177_19).
first_bound_atom(bond3743,atom_177_16).
second_bound_atom(bond3743,atom_177_19).
single_bond(bond3743).
non_stereo_bond(bond3743).
either_ring_or_chain_topology(bond3743).
unmarked(bond3743).
has_binding_with(atom_177_17,atom_177_18).
first_bound_atom(bond3744,atom_177_17).
second_bound_atom(bond3744,atom_177_18).
double_bond(bond3744).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3744).
either_ring_or_chain_topology(bond3744).
unmarked(bond3744).
is_atom(atom_177_1).
atom_number(molecule177,atom_177_1,1).
atom_coordinate_x(atom_177_1,4.6092).
atom_coordinate_y(atom_177_1,-3.9916).
atom_coordinate_z(atom_177_1,0.0000).
atom_symbol(atom_177_1,c).
mass_difference(atom_177_1,0).
charge(atom_177_1,0).
atom_atom_mapping_number(atom_177_1,0).
is_atom(atom_177_2).
atom_number(molecule177,atom_177_2,2).
atom_coordinate_x(atom_177_2,4.6092).
atom_coordinate_y(atom_177_2,-5.3282).
atom_coordinate_z(atom_177_2,0.0000).
atom_symbol(atom_177_2,c).
mass_difference(atom_177_2,0).
charge(atom_177_2,0).
atom_atom_mapping_number(atom_177_2,0).
is_atom(atom_177_3).
atom_number(molecule177,atom_177_3,3).
atom_coordinate_x(atom_177_3,5.7615).
atom_coordinate_y(atom_177_3,-5.9919).
atom_coordinate_z(atom_177_3,0.0000).
atom_symbol(atom_177_3,cl).
mass_difference(atom_177_3,0).
charge(atom_177_3,0).
atom_atom_mapping_number(atom_177_3,0).
is_atom(atom_177_4).
atom_number(molecule177,atom_177_4,4).
atom_coordinate_x(atom_177_4,3.4569).
atom_coordinate_y(atom_177_4,-5.9919).
atom_coordinate_z(atom_177_4,0.0000).
atom_symbol(atom_177_4,cl).
mass_difference(atom_177_4,0).
charge(atom_177_4,0).
atom_atom_mapping_number(atom_177_4,0).
is_atom(atom_177_5).
atom_number(molecule177,atom_177_5,5).
atom_coordinate_x(atom_177_5,3.4569).
atom_coordinate_y(atom_177_5,-3.3278).
atom_coordinate_z(atom_177_5,0.0000).
atom_symbol(atom_177_5,c).
mass_difference(atom_177_5,0).
charge(atom_177_5,0).
atom_atom_mapping_number(atom_177_5,0).
is_atom(atom_177_6).
atom_number(molecule177,atom_177_6,6).
atom_coordinate_x(atom_177_6,2.3046).
atom_coordinate_y(atom_177_6,-3.9916).
atom_coordinate_z(atom_177_6,0.0000).
atom_symbol(atom_177_6,c).
mass_difference(atom_177_6,0).
charge(atom_177_6,0).
atom_atom_mapping_number(atom_177_6,0).
is_atom(atom_177_7).
atom_number(molecule177,atom_177_7,7).
atom_coordinate_x(atom_177_7,1.1523).
atom_coordinate_y(atom_177_7,-3.3278).
atom_coordinate_z(atom_177_7,0.0000).
atom_symbol(atom_177_7,c).
mass_difference(atom_177_7,0).
charge(atom_177_7,0).
atom_atom_mapping_number(atom_177_7,0).
is_atom(atom_177_8).
atom_number(molecule177,atom_177_8,8).
atom_coordinate_x(atom_177_8,1.1523).
atom_coordinate_y(atom_177_8,-2.0004).
atom_coordinate_z(atom_177_8,0.0000).
atom_symbol(atom_177_8,c).
mass_difference(atom_177_8,0).
charge(atom_177_8,0).
atom_atom_mapping_number(atom_177_8,0).
is_atom(atom_177_9).
atom_number(molecule177,atom_177_9,9).
atom_coordinate_x(atom_177_9,2.3046).
atom_coordinate_y(atom_177_9,-1.3367).
atom_coordinate_z(atom_177_9,0.0000).
atom_symbol(atom_177_9,c).
mass_difference(atom_177_9,0).
charge(atom_177_9,0).
atom_atom_mapping_number(atom_177_9,0).
is_atom(atom_177_10).
atom_number(molecule177,atom_177_10,10).
atom_coordinate_x(atom_177_10,3.4569).
atom_coordinate_y(atom_177_10,-2.0004).
atom_coordinate_z(atom_177_10,0.0000).
atom_symbol(atom_177_10,c).
mass_difference(atom_177_10,0).
charge(atom_177_10,0).
atom_atom_mapping_number(atom_177_10,0).
is_atom(atom_177_11).
atom_number(molecule177,atom_177_11,11).
atom_coordinate_x(atom_177_11,0.0000).
atom_coordinate_y(atom_177_11,-1.3367).
atom_coordinate_z(atom_177_11,0.0000).
atom_symbol(atom_177_11,o).
mass_difference(atom_177_11,0).
charge(atom_177_11,0).
atom_atom_mapping_number(atom_177_11,0).
is_atom(atom_177_12).
atom_number(molecule177,atom_177_12,12).
atom_coordinate_x(atom_177_12,0.0000).
atom_coordinate_y(atom_177_12,0.0000).
atom_coordinate_z(atom_177_12,0.0000).
atom_symbol(atom_177_12,c).
mass_difference(atom_177_12,0).
charge(atom_177_12,0).
atom_atom_mapping_number(atom_177_12,0).
is_atom(atom_177_13).
atom_number(molecule177,atom_177_13,13).
atom_coordinate_x(atom_177_13,5.7615).
atom_coordinate_y(atom_177_13,-3.3278).
atom_coordinate_z(atom_177_13,0.0000).
atom_symbol(atom_177_13,c).
mass_difference(atom_177_13,0).
charge(atom_177_13,0).
atom_atom_mapping_number(atom_177_13,0).
is_atom(atom_177_14).
atom_number(molecule177,atom_177_14,14).
atom_coordinate_x(atom_177_14,5.7615).
atom_coordinate_y(atom_177_14,-2.0004).
atom_coordinate_z(atom_177_14,0.0000).
atom_symbol(atom_177_14,c).
mass_difference(atom_177_14,0).
charge(atom_177_14,0).
atom_atom_mapping_number(atom_177_14,0).
is_atom(atom_177_15).
atom_number(molecule177,atom_177_15,15).
atom_coordinate_x(atom_177_15,6.9138).
atom_coordinate_y(atom_177_15,-1.3367).
atom_coordinate_z(atom_177_15,0.0000).
atom_symbol(atom_177_15,c).
mass_difference(atom_177_15,0).
charge(atom_177_15,0).
atom_atom_mapping_number(atom_177_15,0).
is_atom(atom_177_16).
atom_number(molecule177,atom_177_16,16).
atom_coordinate_x(atom_177_16,8.0661).
atom_coordinate_y(atom_177_16,-2.0004).
atom_coordinate_z(atom_177_16,0.0000).
atom_symbol(atom_177_16,c).
mass_difference(atom_177_16,0).
charge(atom_177_16,0).
atom_atom_mapping_number(atom_177_16,0).
is_atom(atom_177_17).
atom_number(molecule177,atom_177_17,17).
atom_coordinate_x(atom_177_17,8.0661).
atom_coordinate_y(atom_177_17,-3.3278).
atom_coordinate_z(atom_177_17,0.0000).
atom_symbol(atom_177_17,c).
mass_difference(atom_177_17,0).
charge(atom_177_17,0).
atom_atom_mapping_number(atom_177_17,0).
is_atom(atom_177_18).
atom_number(molecule177,atom_177_18,18).
atom_coordinate_x(atom_177_18,6.9138).
atom_coordinate_y(atom_177_18,-3.9916).
atom_coordinate_z(atom_177_18,0.0000).
atom_symbol(atom_177_18,c).
mass_difference(atom_177_18,0).
charge(atom_177_18,0).
atom_atom_mapping_number(atom_177_18,0).
is_atom(atom_177_19).
atom_number(molecule177,atom_177_19,19).
atom_coordinate_x(atom_177_19,9.2184).
atom_coordinate_y(atom_177_19,-1.3367).
atom_coordinate_z(atom_177_19,0.0000).
atom_symbol(atom_177_19,o).
mass_difference(atom_177_19,0).
charge(atom_177_19,0).
atom_atom_mapping_number(atom_177_19,0).
dsstox_rid(molecule177,22484).
dsstox_cid(molecule177,2484).
dsstox_generic_sid(molecule177,22484).
% const9a14122857ec209d4d579327667f26feb092e07f67be7b2f2894ef56 --> 177_NCTRER_v4b
dsstox_fileid(molecule177,const9a14122857ec209d4d579327667f26feb092e07f67be7b2f2894ef56).
structure_formula(molecule177,c15h12cl2o2).
structure_molecularweight(molecule177,295.1606).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule177,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule177,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule177,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const8aaffc23370eeee9fa76bff49a285cf84d30ddd6753efc4bfb82004d --> monohydroxymethoxychlor olefin
testsubstance_chemicalname(molecule177,const8aaffc23370eeee9fa76bff49a285cf84d30ddd6753efc4bfb82004d).
% constf4291e2d9c6e12e735a53682bcd93b6b4aaf1a5b5df700be7166e06c --> 75938-34-0
testsubstance_casrn(molecule177,constf4291e2d9c6e12e735a53682bcd93b6b4aaf1a5b5df700be7166e06c).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule177,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% conste14b1b943df8b4ee4e8bd4de959e5cb5d605857130f557b50cc8c48a --> 4-[2,2-dichloro-1-(4-methoxyphenyl)vinyl]phenol
structure_chemicalname_iupac(molecule177,conste14b1b943df8b4ee4e8bd4de959e5cb5d605857130f557b50cc8c48a).
% const16a05315071d7c75b08dde9e37b0ac327993f8b190252b399343bc97 --> C(=C(Cl)Cl)(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)O
structure_smiles(molecule177,const16a05315071d7c75b08dde9e37b0ac327993f8b190252b399343bc97).
% const16a05315071d7c75b08dde9e37b0ac327993f8b190252b399343bc97 --> C(=C(Cl)Cl)(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)O
structure_parent_smiles(molecule177,const16a05315071d7c75b08dde9e37b0ac327993f8b190252b399343bc97).
% const1ff151426917c4c67b242fd6d49dee1dd26944963aa9d3aa2eeb323d --> InChI=1/C15H12Cl2O2/c1-19-13-8-4-11(5-9-13)14(15(16)17)10-2-6-12(18)7-3-10/h2-9,18H,1H3
structure_inchi(molecule177,const1ff151426917c4c67b242fd6d49dee1dd26944963aa9d3aa2eeb323d).
% constc656b3b42c0bbd5f65418f93687bb364067a7d233e8fe099fa427eb0 --> GZADQGXCIZUJOR-UHFFFAOYAB
structure_inchikey(molecule177,constc656b3b42c0bbd5f65418f93687bb364067a7d233e8fe099fa427eb0).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule177,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule177,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule177,rat).
% const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf --> Diphenylmethanes DDTs
chemclass_erb(molecule177,const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf).
er_rba(molecule177,0.234).
log_er_rba(molecule177,-0.63).
mean_er_rba_chemclass(molecule177,0.0087).
f1_ring(molecule177,1).
f2_aromaticring(molecule177,1).
f3_phenolicring(molecule177,1).
f4_heteroatom(molecule177,0).
f5_phenol3nphenyl(molecule177,1).
f6_otherkeyfeatures(molecule177,0).
logp(molecule177,4.31).
number_of_atoms(molecule178,18).
number_of_bonds(molecule178,19).
number_of_atom_lists(molecule178,0).
has_binding_with(atom_178_1,atom_178_2).
first_bound_atom(bond3745,atom_178_1).
second_bound_atom(bond3745,atom_178_2).
double_bond(bond3745).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3745).
either_ring_or_chain_topology(bond3745).
unmarked(bond3745).
has_binding_with(atom_178_1,atom_178_5).
first_bound_atom(bond3746,atom_178_1).
second_bound_atom(bond3746,atom_178_5).
single_bond(bond3746).
non_stereo_bond(bond3746).
either_ring_or_chain_topology(bond3746).
unmarked(bond3746).
has_binding_with(atom_178_1,atom_178_12).
first_bound_atom(bond3747,atom_178_1).
second_bound_atom(bond3747,atom_178_12).
single_bond(bond3747).
non_stereo_bond(bond3747).
either_ring_or_chain_topology(bond3747).
unmarked(bond3747).
has_binding_with(atom_178_2,atom_178_3).
first_bound_atom(bond3748,atom_178_2).
second_bound_atom(bond3748,atom_178_3).
single_bond(bond3748).
non_stereo_bond(bond3748).
either_ring_or_chain_topology(bond3748).
unmarked(bond3748).
has_binding_with(atom_178_2,atom_178_4).
first_bound_atom(bond3749,atom_178_2).
second_bound_atom(bond3749,atom_178_4).
single_bond(bond3749).
non_stereo_bond(bond3749).
either_ring_or_chain_topology(bond3749).
unmarked(bond3749).
has_binding_with(atom_178_5,atom_178_6).
first_bound_atom(bond3750,atom_178_5).
second_bound_atom(bond3750,atom_178_6).
double_bond(bond3750).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3750).
either_ring_or_chain_topology(bond3750).
unmarked(bond3750).
has_binding_with(atom_178_5,atom_178_10).
first_bound_atom(bond3751,atom_178_5).
second_bound_atom(bond3751,atom_178_10).
single_bond(bond3751).
non_stereo_bond(bond3751).
either_ring_or_chain_topology(bond3751).
unmarked(bond3751).
has_binding_with(atom_178_6,atom_178_7).
first_bound_atom(bond3752,atom_178_6).
second_bound_atom(bond3752,atom_178_7).
single_bond(bond3752).
non_stereo_bond(bond3752).
either_ring_or_chain_topology(bond3752).
unmarked(bond3752).
has_binding_with(atom_178_7,atom_178_8).
first_bound_atom(bond3753,atom_178_7).
second_bound_atom(bond3753,atom_178_8).
double_bond(bond3753).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3753).
either_ring_or_chain_topology(bond3753).
unmarked(bond3753).
has_binding_with(atom_178_8,atom_178_9).
first_bound_atom(bond3754,atom_178_8).
second_bound_atom(bond3754,atom_178_9).
single_bond(bond3754).
non_stereo_bond(bond3754).
either_ring_or_chain_topology(bond3754).
unmarked(bond3754).
has_binding_with(atom_178_8,atom_178_11).
first_bound_atom(bond3755,atom_178_8).
second_bound_atom(bond3755,atom_178_11).
single_bond(bond3755).
non_stereo_bond(bond3755).
either_ring_or_chain_topology(bond3755).
unmarked(bond3755).
has_binding_with(atom_178_9,atom_178_10).
first_bound_atom(bond3756,atom_178_9).
second_bound_atom(bond3756,atom_178_10).
double_bond(bond3756).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3756).
either_ring_or_chain_topology(bond3756).
unmarked(bond3756).
has_binding_with(atom_178_12,atom_178_13).
first_bound_atom(bond3757,atom_178_12).
second_bound_atom(bond3757,atom_178_13).
double_bond(bond3757).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3757).
either_ring_or_chain_topology(bond3757).
unmarked(bond3757).
has_binding_with(atom_178_12,atom_178_17).
first_bound_atom(bond3758,atom_178_12).
second_bound_atom(bond3758,atom_178_17).
single_bond(bond3758).
non_stereo_bond(bond3758).
either_ring_or_chain_topology(bond3758).
unmarked(bond3758).
has_binding_with(atom_178_13,atom_178_14).
first_bound_atom(bond3759,atom_178_13).
second_bound_atom(bond3759,atom_178_14).
single_bond(bond3759).
non_stereo_bond(bond3759).
either_ring_or_chain_topology(bond3759).
unmarked(bond3759).
has_binding_with(atom_178_14,atom_178_15).
first_bound_atom(bond3760,atom_178_14).
second_bound_atom(bond3760,atom_178_15).
double_bond(bond3760).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3760).
either_ring_or_chain_topology(bond3760).
unmarked(bond3760).
has_binding_with(atom_178_15,atom_178_16).
first_bound_atom(bond3761,atom_178_15).
second_bound_atom(bond3761,atom_178_16).
single_bond(bond3761).
non_stereo_bond(bond3761).
either_ring_or_chain_topology(bond3761).
unmarked(bond3761).
has_binding_with(atom_178_15,atom_178_18).
first_bound_atom(bond3762,atom_178_15).
second_bound_atom(bond3762,atom_178_18).
single_bond(bond3762).
non_stereo_bond(bond3762).
either_ring_or_chain_topology(bond3762).
unmarked(bond3762).
has_binding_with(atom_178_16,atom_178_17).
first_bound_atom(bond3763,atom_178_16).
second_bound_atom(bond3763,atom_178_17).
double_bond(bond3763).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3763).
either_ring_or_chain_topology(bond3763).
unmarked(bond3763).
is_atom(atom_178_1).
atom_number(molecule178,atom_178_1,1).
atom_coordinate_x(atom_178_1,4.6054).
atom_coordinate_y(atom_178_1,-1.9895).
atom_coordinate_z(atom_178_1,0.0000).
atom_symbol(atom_178_1,c).
mass_difference(atom_178_1,0).
charge(atom_178_1,0).
atom_atom_mapping_number(atom_178_1,0).
is_atom(atom_178_2).
atom_number(molecule178,atom_178_2,2).
atom_coordinate_x(atom_178_2,4.6054).
atom_coordinate_y(atom_178_2,-0.6632).
atom_coordinate_z(atom_178_2,0.0000).
atom_symbol(atom_178_2,c).
mass_difference(atom_178_2,0).
charge(atom_178_2,0).
atom_atom_mapping_number(atom_178_2,0).
is_atom(atom_178_3).
atom_number(molecule178,atom_178_3,3).
atom_coordinate_x(atom_178_3,3.4540).
atom_coordinate_y(atom_178_3,0.0000).
atom_coordinate_z(atom_178_3,0.0000).
atom_symbol(atom_178_3,cl).
mass_difference(atom_178_3,0).
charge(atom_178_3,0).
atom_atom_mapping_number(atom_178_3,0).
is_atom(atom_178_4).
atom_number(molecule178,atom_178_4,4).
atom_coordinate_x(atom_178_4,5.7567).
atom_coordinate_y(atom_178_4,0.0000).
atom_coordinate_z(atom_178_4,0.0000).
atom_symbol(atom_178_4,cl).
mass_difference(atom_178_4,0).
charge(atom_178_4,0).
atom_atom_mapping_number(atom_178_4,0).
is_atom(atom_178_5).
atom_number(molecule178,atom_178_5,5).
atom_coordinate_x(atom_178_5,5.7567).
atom_coordinate_y(atom_178_5,-2.6527).
atom_coordinate_z(atom_178_5,0.0000).
atom_symbol(atom_178_5,c).
mass_difference(atom_178_5,0).
charge(atom_178_5,0).
atom_atom_mapping_number(atom_178_5,0).
is_atom(atom_178_6).
atom_number(molecule178,atom_178_6,6).
atom_coordinate_x(atom_178_6,6.9080).
atom_coordinate_y(atom_178_6,-1.9895).
atom_coordinate_z(atom_178_6,0.0000).
atom_symbol(atom_178_6,c).
mass_difference(atom_178_6,0).
charge(atom_178_6,0).
atom_atom_mapping_number(atom_178_6,0).
is_atom(atom_178_7).
atom_number(molecule178,atom_178_7,7).
atom_coordinate_x(atom_178_7,8.0594).
atom_coordinate_y(atom_178_7,-2.6527).
atom_coordinate_z(atom_178_7,0.0000).
atom_symbol(atom_178_7,c).
mass_difference(atom_178_7,0).
charge(atom_178_7,0).
atom_atom_mapping_number(atom_178_7,0).
is_atom(atom_178_8).
atom_number(molecule178,atom_178_8,8).
atom_coordinate_x(atom_178_8,8.0594).
atom_coordinate_y(atom_178_8,-3.9882).
atom_coordinate_z(atom_178_8,0.0000).
atom_symbol(atom_178_8,c).
mass_difference(atom_178_8,0).
charge(atom_178_8,0).
atom_atom_mapping_number(atom_178_8,0).
is_atom(atom_178_9).
atom_number(molecule178,atom_178_9,9).
atom_coordinate_x(atom_178_9,6.9080).
atom_coordinate_y(atom_178_9,-4.6514).
atom_coordinate_z(atom_178_9,0.0000).
atom_symbol(atom_178_9,c).
mass_difference(atom_178_9,0).
charge(atom_178_9,0).
atom_atom_mapping_number(atom_178_9,0).
is_atom(atom_178_10).
atom_number(molecule178,atom_178_10,10).
atom_coordinate_x(atom_178_10,5.7567).
atom_coordinate_y(atom_178_10,-3.9882).
atom_coordinate_z(atom_178_10,0.0000).
atom_symbol(atom_178_10,c).
mass_difference(atom_178_10,0).
charge(atom_178_10,0).
atom_atom_mapping_number(atom_178_10,0).
is_atom(atom_178_11).
atom_number(molecule178,atom_178_11,11).
atom_coordinate_x(atom_178_11,9.2107).
atom_coordinate_y(atom_178_11,-4.6514).
atom_coordinate_z(atom_178_11,0.0000).
atom_symbol(atom_178_11,o).
mass_difference(atom_178_11,0).
charge(atom_178_11,0).
atom_atom_mapping_number(atom_178_11,0).
is_atom(atom_178_12).
atom_number(molecule178,atom_178_12,12).
atom_coordinate_x(atom_178_12,3.4540).
atom_coordinate_y(atom_178_12,-2.6527).
atom_coordinate_z(atom_178_12,0.0000).
atom_symbol(atom_178_12,c).
mass_difference(atom_178_12,0).
charge(atom_178_12,0).
atom_atom_mapping_number(atom_178_12,0).
is_atom(atom_178_13).
atom_number(molecule178,atom_178_13,13).
atom_coordinate_x(atom_178_13,3.4540).
atom_coordinate_y(atom_178_13,-3.9882).
atom_coordinate_z(atom_178_13,0.0000).
atom_symbol(atom_178_13,c).
mass_difference(atom_178_13,0).
charge(atom_178_13,0).
atom_atom_mapping_number(atom_178_13,0).
is_atom(atom_178_14).
atom_number(molecule178,atom_178_14,14).
atom_coordinate_x(atom_178_14,2.3027).
atom_coordinate_y(atom_178_14,-4.6514).
atom_coordinate_z(atom_178_14,0.0000).
atom_symbol(atom_178_14,c).
mass_difference(atom_178_14,0).
charge(atom_178_14,0).
atom_atom_mapping_number(atom_178_14,0).
is_atom(atom_178_15).
atom_number(molecule178,atom_178_15,15).
atom_coordinate_x(atom_178_15,1.1513).
atom_coordinate_y(atom_178_15,-3.9882).
atom_coordinate_z(atom_178_15,0.0000).
atom_symbol(atom_178_15,c).
mass_difference(atom_178_15,0).
charge(atom_178_15,0).
atom_atom_mapping_number(atom_178_15,0).
is_atom(atom_178_16).
atom_number(molecule178,atom_178_16,16).
atom_coordinate_x(atom_178_16,1.1513).
atom_coordinate_y(atom_178_16,-2.6527).
atom_coordinate_z(atom_178_16,0.0000).
atom_symbol(atom_178_16,c).
mass_difference(atom_178_16,0).
charge(atom_178_16,0).
atom_atom_mapping_number(atom_178_16,0).
is_atom(atom_178_17).
atom_number(molecule178,atom_178_17,17).
atom_coordinate_x(atom_178_17,2.3027).
atom_coordinate_y(atom_178_17,-1.9895).
atom_coordinate_z(atom_178_17,0.0000).
atom_symbol(atom_178_17,c).
mass_difference(atom_178_17,0).
charge(atom_178_17,0).
atom_atom_mapping_number(atom_178_17,0).
is_atom(atom_178_18).
atom_number(molecule178,atom_178_18,18).
atom_coordinate_x(atom_178_18,0.0000).
atom_coordinate_y(atom_178_18,-4.6514).
atom_coordinate_z(atom_178_18,0.0000).
atom_symbol(atom_178_18,o).
mass_difference(atom_178_18,0).
charge(atom_178_18,0).
atom_atom_mapping_number(atom_178_18,0).
dsstox_rid(molecule178,22485).
dsstox_cid(molecule178,2485).
dsstox_generic_sid(molecule178,22485).
% constb45c9afd35dcc70d1c40a5a32a417a79e9251bf2554fe9272ea93c2a --> 178_NCTRER_v4b
dsstox_fileid(molecule178,constb45c9afd35dcc70d1c40a5a32a417a79e9251bf2554fe9272ea93c2a).
structure_formula(molecule178,c14h10cl2o2).
structure_molecularweight(molecule178,281.134).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule178,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule178,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule178,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constf430129931b6467a9cbd6a2e8d37c995ed1b6ef67775c0c4ee1e3ced --> dihydroxymethoxychlor olefin
testsubstance_chemicalname(molecule178,constf430129931b6467a9cbd6a2e8d37c995ed1b6ef67775c0c4ee1e3ced).
% const9466732f8c18d4091374fd9c09222be52bcc6e07397ab1fe4b40ac52 --> 14868-03-2
testsubstance_casrn(molecule178,const9466732f8c18d4091374fd9c09222be52bcc6e07397ab1fe4b40ac52).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule178,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const9254ff384309ced9cb320798d196e030eaa5a47f03e88b0d4832f488 --> 4,4'-(2,2-dichloroethene-1,1-diyl)diphenol
structure_chemicalname_iupac(molecule178,const9254ff384309ced9cb320798d196e030eaa5a47f03e88b0d4832f488).
% constcf03ad070d1d7fbb86d38eacf1c1bbbd724c5331595b09cb485db432 --> C(=C(Cl)Cl)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
structure_smiles(molecule178,constcf03ad070d1d7fbb86d38eacf1c1bbbd724c5331595b09cb485db432).
% constcf03ad070d1d7fbb86d38eacf1c1bbbd724c5331595b09cb485db432 --> C(=C(Cl)Cl)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
structure_parent_smiles(molecule178,constcf03ad070d1d7fbb86d38eacf1c1bbbd724c5331595b09cb485db432).
% const353910b41fc68b51c43c1f7ccc435b5808eaf9ccf508600b15f076d4 --> InChI=1/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H
structure_inchi(molecule178,const353910b41fc68b51c43c1f7ccc435b5808eaf9ccf508600b15f076d4).
% constb3948748af2c86a9f8f91820c9f006c461ca7f77a66bfe1356222331 --> OWEYKIWAZBBXJK-UHFFFAOYAA
structure_inchikey(molecule178,constb3948748af2c86a9f8f91820c9f006c461ca7f77a66bfe1356222331).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule178,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule178,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule178,rat).
% const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf --> Diphenylmethanes DDTs
chemclass_erb(molecule178,const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf).
er_rba(molecule178,2.63).
log_er_rba(molecule178,0.42).
mean_er_rba_chemclass(molecule178,0.0087).
f1_ring(molecule178,1).
f2_aromaticring(molecule178,1).
f3_phenolicring(molecule178,1).
f4_heteroatom(molecule178,0).
f5_phenol3nphenyl(molecule178,1).
f6_otherkeyfeatures(molecule178,0).
logp(molecule178,3.75).
number_of_atoms(molecule179,26).
number_of_bonds(molecule179,25).
number_of_atom_lists(molecule179,0).
has_binding_with(atom_179_1,atom_179_2).
first_bound_atom(bond3764,atom_179_1).
second_bound_atom(bond3764,atom_179_2).
single_bond(bond3764).
non_stereo_bond(bond3764).
either_ring_or_chain_topology(bond3764).
unmarked(bond3764).
has_binding_with(atom_179_2,atom_179_3).
first_bound_atom(bond3765,atom_179_2).
second_bound_atom(bond3765,atom_179_3).
single_bond(bond3765).
non_stereo_bond(bond3765).
either_ring_or_chain_topology(bond3765).
unmarked(bond3765).
has_binding_with(atom_179_3,atom_179_4).
first_bound_atom(bond3766,atom_179_3).
second_bound_atom(bond3766,atom_179_4).
single_bond(bond3766).
non_stereo_bond(bond3766).
either_ring_or_chain_topology(bond3766).
unmarked(bond3766).
has_binding_with(atom_179_3,atom_179_23).
first_bound_atom(bond3767,atom_179_3).
second_bound_atom(bond3767,atom_179_23).
single_bond(bond3767).
non_stereo_bond(bond3767).
either_ring_or_chain_topology(bond3767).
unmarked(bond3767).
has_binding_with(atom_179_4,atom_179_5).
first_bound_atom(bond3768,atom_179_4).
second_bound_atom(bond3768,atom_179_5).
single_bond(bond3768).
non_stereo_bond(bond3768).
either_ring_or_chain_topology(bond3768).
unmarked(bond3768).
has_binding_with(atom_179_5,atom_179_6).
first_bound_atom(bond3769,atom_179_5).
second_bound_atom(bond3769,atom_179_6).
single_bond(bond3769).
non_stereo_bond(bond3769).
either_ring_or_chain_topology(bond3769).
unmarked(bond3769).
has_binding_with(atom_179_6,atom_179_7).
first_bound_atom(bond3770,atom_179_6).
second_bound_atom(bond3770,atom_179_7).
double_bond(bond3770).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3770).
either_ring_or_chain_topology(bond3770).
unmarked(bond3770).
has_binding_with(atom_179_6,atom_179_8).
first_bound_atom(bond3771,atom_179_6).
second_bound_atom(bond3771,atom_179_8).
single_bond(bond3771).
non_stereo_bond(bond3771).
either_ring_or_chain_topology(bond3771).
unmarked(bond3771).
has_binding_with(atom_179_8,atom_179_9).
first_bound_atom(bond3772,atom_179_8).
second_bound_atom(bond3772,atom_179_9).
single_bond(bond3772).
non_stereo_bond(bond3772).
either_ring_or_chain_topology(bond3772).
unmarked(bond3772).
has_binding_with(atom_179_9,atom_179_10).
first_bound_atom(bond3773,atom_179_9).
second_bound_atom(bond3773,atom_179_10).
single_bond(bond3773).
non_stereo_bond(bond3773).
either_ring_or_chain_topology(bond3773).
unmarked(bond3773).
has_binding_with(atom_179_10,atom_179_11).
first_bound_atom(bond3774,atom_179_10).
second_bound_atom(bond3774,atom_179_11).
single_bond(bond3774).
non_stereo_bond(bond3774).
either_ring_or_chain_topology(bond3774).
unmarked(bond3774).
has_binding_with(atom_179_11,atom_179_12).
first_bound_atom(bond3775,atom_179_11).
second_bound_atom(bond3775,atom_179_12).
single_bond(bond3775).
non_stereo_bond(bond3775).
either_ring_or_chain_topology(bond3775).
unmarked(bond3775).
has_binding_with(atom_179_12,atom_179_13).
first_bound_atom(bond3776,atom_179_12).
second_bound_atom(bond3776,atom_179_13).
double_bond(bond3776).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3776).
either_ring_or_chain_topology(bond3776).
unmarked(bond3776).
has_binding_with(atom_179_12,atom_179_14).
first_bound_atom(bond3777,atom_179_12).
second_bound_atom(bond3777,atom_179_14).
single_bond(bond3777).
non_stereo_bond(bond3777).
either_ring_or_chain_topology(bond3777).
unmarked(bond3777).
has_binding_with(atom_179_14,atom_179_15).
first_bound_atom(bond3778,atom_179_14).
second_bound_atom(bond3778,atom_179_15).
single_bond(bond3778).
non_stereo_bond(bond3778).
either_ring_or_chain_topology(bond3778).
unmarked(bond3778).
has_binding_with(atom_179_15,atom_179_16).
first_bound_atom(bond3779,atom_179_15).
second_bound_atom(bond3779,atom_179_16).
single_bond(bond3779).
non_stereo_bond(bond3779).
either_ring_or_chain_topology(bond3779).
unmarked(bond3779).
has_binding_with(atom_179_16,atom_179_17).
first_bound_atom(bond3780,atom_179_16).
second_bound_atom(bond3780,atom_179_17).
single_bond(bond3780).
non_stereo_bond(bond3780).
either_ring_or_chain_topology(bond3780).
unmarked(bond3780).
has_binding_with(atom_179_16,atom_179_21).
first_bound_atom(bond3781,atom_179_16).
second_bound_atom(bond3781,atom_179_21).
single_bond(bond3781).
non_stereo_bond(bond3781).
either_ring_or_chain_topology(bond3781).
unmarked(bond3781).
has_binding_with(atom_179_17,atom_179_18).
first_bound_atom(bond3782,atom_179_17).
second_bound_atom(bond3782,atom_179_18).
single_bond(bond3782).
non_stereo_bond(bond3782).
either_ring_or_chain_topology(bond3782).
unmarked(bond3782).
has_binding_with(atom_179_18,atom_179_19).
first_bound_atom(bond3783,atom_179_18).
second_bound_atom(bond3783,atom_179_19).
single_bond(bond3783).
non_stereo_bond(bond3783).
either_ring_or_chain_topology(bond3783).
unmarked(bond3783).
has_binding_with(atom_179_19,atom_179_20).
first_bound_atom(bond3784,atom_179_19).
second_bound_atom(bond3784,atom_179_20).
single_bond(bond3784).
non_stereo_bond(bond3784).
either_ring_or_chain_topology(bond3784).
unmarked(bond3784).
has_binding_with(atom_179_21,atom_179_22).
first_bound_atom(bond3785,atom_179_21).
second_bound_atom(bond3785,atom_179_22).
single_bond(bond3785).
non_stereo_bond(bond3785).
either_ring_or_chain_topology(bond3785).
unmarked(bond3785).
has_binding_with(atom_179_23,atom_179_24).
first_bound_atom(bond3786,atom_179_23).
second_bound_atom(bond3786,atom_179_24).
single_bond(bond3786).
non_stereo_bond(bond3786).
either_ring_or_chain_topology(bond3786).
unmarked(bond3786).
has_binding_with(atom_179_24,atom_179_25).
first_bound_atom(bond3787,atom_179_24).
second_bound_atom(bond3787,atom_179_25).
single_bond(bond3787).
non_stereo_bond(bond3787).
either_ring_or_chain_topology(bond3787).
unmarked(bond3787).
has_binding_with(atom_179_25,atom_179_26).
first_bound_atom(bond3788,atom_179_25).
second_bound_atom(bond3788,atom_179_26).
single_bond(bond3788).
non_stereo_bond(bond3788).
either_ring_or_chain_topology(bond3788).
unmarked(bond3788).
is_atom(atom_179_1).
atom_number(molecule179,atom_179_1,1).
atom_coordinate_x(atom_179_1,14.9694).
atom_coordinate_y(atom_179_1,-5.9739).
atom_coordinate_z(atom_179_1,0.0000).
atom_symbol(atom_179_1,c).
mass_difference(atom_179_1,0).
charge(atom_179_1,0).
atom_atom_mapping_number(atom_179_1,0).
is_atom(atom_179_2).
atom_number(molecule179,atom_179_2,2).
atom_coordinate_x(atom_179_2,16.1089).
atom_coordinate_y(atom_179_2,-5.3178).
atom_coordinate_z(atom_179_2,0.0000).
atom_symbol(atom_179_2,c).
mass_difference(atom_179_2,0).
charge(atom_179_2,0).
atom_atom_mapping_number(atom_179_2,0).
is_atom(atom_179_3).
atom_number(molecule179,atom_179_3,3).
atom_coordinate_x(atom_179_3,16.1089).
atom_coordinate_y(atom_179_3,-3.9884).
atom_coordinate_z(atom_179_3,0.0000).
atom_symbol(atom_179_3,c).
mass_difference(atom_179_3,0).
charge(atom_179_3,0).
atom_atom_mapping_number(atom_179_3,0).
is_atom(atom_179_4).
atom_number(molecule179,atom_179_4,4).
atom_coordinate_x(atom_179_4,14.9694).
atom_coordinate_y(atom_179_4,-3.3150).
atom_coordinate_z(atom_179_4,0.0000).
atom_symbol(atom_179_4,c).
mass_difference(atom_179_4,0).
charge(atom_179_4,0).
atom_atom_mapping_number(atom_179_4,0).
is_atom(atom_179_5).
atom_number(molecule179,atom_179_5,5).
atom_coordinate_x(atom_179_5,13.8126).
atom_coordinate_y(atom_179_5,-3.9884).
atom_coordinate_z(atom_179_5,0.0000).
atom_symbol(atom_179_5,o).
mass_difference(atom_179_5,0).
charge(atom_179_5,0).
atom_atom_mapping_number(atom_179_5,0).
is_atom(atom_179_6).
atom_number(molecule179,atom_179_6,6).
atom_coordinate_x(atom_179_6,12.6558).
atom_coordinate_y(atom_179_6,-3.3150).
atom_coordinate_z(atom_179_6,0.0000).
atom_symbol(atom_179_6,c).
mass_difference(atom_179_6,0).
charge(atom_179_6,0).
atom_atom_mapping_number(atom_179_6,0).
is_atom(atom_179_7).
atom_number(molecule179,atom_179_7,7).
atom_coordinate_x(atom_179_7,12.6558).
atom_coordinate_y(atom_179_7,-1.9856).
atom_coordinate_z(atom_179_7,0.0000).
atom_symbol(atom_179_7,o).
mass_difference(atom_179_7,0).
charge(atom_179_7,0).
atom_atom_mapping_number(atom_179_7,0).
is_atom(atom_179_8).
atom_number(molecule179,atom_179_8,8).
atom_coordinate_x(atom_179_8,11.5162).
atom_coordinate_y(atom_179_8,-3.9884).
atom_coordinate_z(atom_179_8,0.0000).
atom_symbol(atom_179_8,c).
mass_difference(atom_179_8,0).
charge(atom_179_8,0).
atom_atom_mapping_number(atom_179_8,0).
is_atom(atom_179_9).
atom_number(molecule179,atom_179_9,9).
atom_coordinate_x(atom_179_9,10.3594).
atom_coordinate_y(atom_179_9,-3.3150).
atom_coordinate_z(atom_179_9,0.0000).
atom_symbol(atom_179_9,c).
mass_difference(atom_179_9,0).
charge(atom_179_9,0).
atom_atom_mapping_number(atom_179_9,0).
is_atom(atom_179_10).
atom_number(molecule179,atom_179_10,10).
atom_coordinate_x(atom_179_10,9.2026).
atom_coordinate_y(atom_179_10,-3.9884).
atom_coordinate_z(atom_179_10,0.0000).
atom_symbol(atom_179_10,c).
mass_difference(atom_179_10,0).
charge(atom_179_10,0).
atom_atom_mapping_number(atom_179_10,0).
is_atom(atom_179_11).
atom_number(molecule179,atom_179_11,11).
atom_coordinate_x(atom_179_11,8.0631).
atom_coordinate_y(atom_179_11,-3.3150).
atom_coordinate_z(atom_179_11,0.0000).
atom_symbol(atom_179_11,c).
mass_difference(atom_179_11,0).
charge(atom_179_11,0).
atom_atom_mapping_number(atom_179_11,0).
is_atom(atom_179_12).
atom_number(molecule179,atom_179_12,12).
atom_coordinate_x(atom_179_12,6.9063).
atom_coordinate_y(atom_179_12,-3.9884).
atom_coordinate_z(atom_179_12,0.0000).
atom_symbol(atom_179_12,c).
mass_difference(atom_179_12,0).
charge(atom_179_12,0).
atom_atom_mapping_number(atom_179_12,0).
is_atom(atom_179_13).
atom_number(molecule179,atom_179_13,13).
atom_coordinate_x(atom_179_13,5.7495).
atom_coordinate_y(atom_179_13,-3.3150).
atom_coordinate_z(atom_179_13,0.0000).
atom_symbol(atom_179_13,o).
mass_difference(atom_179_13,0).
charge(atom_179_13,0).
atom_atom_mapping_number(atom_179_13,0).
is_atom(atom_179_14).
atom_number(molecule179,atom_179_14,14).
atom_coordinate_x(atom_179_14,6.9063).
atom_coordinate_y(atom_179_14,-5.3178).
atom_coordinate_z(atom_179_14,0.0000).
atom_symbol(atom_179_14,o).
mass_difference(atom_179_14,0).
charge(atom_179_14,0).
atom_atom_mapping_number(atom_179_14,0).
is_atom(atom_179_15).
atom_number(molecule179,atom_179_15,15).
atom_coordinate_x(atom_179_15,5.7495).
atom_coordinate_y(atom_179_15,-5.9739).
atom_coordinate_z(atom_179_15,0.0000).
atom_symbol(atom_179_15,c).
mass_difference(atom_179_15,0).
charge(atom_179_15,0).
atom_atom_mapping_number(atom_179_15,0).
is_atom(atom_179_16).
atom_number(molecule179,atom_179_16,16).
atom_coordinate_x(atom_179_16,4.6099).
atom_coordinate_y(atom_179_16,-5.3178).
atom_coordinate_z(atom_179_16,0.0000).
atom_symbol(atom_179_16,c).
mass_difference(atom_179_16,0).
charge(atom_179_16,0).
atom_atom_mapping_number(atom_179_16,0).
is_atom(atom_179_17).
atom_number(molecule179,atom_179_17,17).
atom_coordinate_x(atom_179_17,3.4531).
atom_coordinate_y(atom_179_17,-5.9739).
atom_coordinate_z(atom_179_17,0.0000).
atom_symbol(atom_179_17,c).
mass_difference(atom_179_17,0).
charge(atom_179_17,0).
atom_atom_mapping_number(atom_179_17,0).
is_atom(atom_179_18).
atom_number(molecule179,atom_179_18,18).
atom_coordinate_x(atom_179_18,2.2963).
atom_coordinate_y(atom_179_18,-5.3178).
atom_coordinate_z(atom_179_18,0.0000).
atom_symbol(atom_179_18,c).
mass_difference(atom_179_18,0).
charge(atom_179_18,0).
atom_atom_mapping_number(atom_179_18,0).
is_atom(atom_179_19).
atom_number(molecule179,atom_179_19,19).
atom_coordinate_x(atom_179_19,1.1568).
atom_coordinate_y(atom_179_19,-5.9739).
atom_coordinate_z(atom_179_19,0.0000).
atom_symbol(atom_179_19,c).
mass_difference(atom_179_19,0).
charge(atom_179_19,0).
atom_atom_mapping_number(atom_179_19,0).
is_atom(atom_179_20).
atom_number(molecule179,atom_179_20,20).
atom_coordinate_x(atom_179_20,0.0000).
atom_coordinate_y(atom_179_20,-5.3178).
atom_coordinate_z(atom_179_20,0.0000).
atom_symbol(atom_179_20,c).
mass_difference(atom_179_20,0).
charge(atom_179_20,0).
atom_atom_mapping_number(atom_179_20,0).
is_atom(atom_179_21).
atom_number(molecule179,atom_179_21,21).
atom_coordinate_x(atom_179_21,4.6099).
atom_coordinate_y(atom_179_21,-3.9884).
atom_coordinate_z(atom_179_21,0.0000).
atom_symbol(atom_179_21,c).
mass_difference(atom_179_21,0).
charge(atom_179_21,0).
atom_atom_mapping_number(atom_179_21,0).
is_atom(atom_179_22).
atom_number(molecule179,atom_179_22,22).
atom_coordinate_x(atom_179_22,3.4531).
atom_coordinate_y(atom_179_22,-3.3150).
atom_coordinate_z(atom_179_22,0.0000).
atom_symbol(atom_179_22,c).
mass_difference(atom_179_22,0).
charge(atom_179_22,0).
atom_atom_mapping_number(atom_179_22,0).
is_atom(atom_179_23).
atom_number(molecule179,atom_179_23,23).
atom_coordinate_x(atom_179_23,17.2657).
atom_coordinate_y(atom_179_23,-3.3150).
atom_coordinate_z(atom_179_23,0.0000).
atom_symbol(atom_179_23,c).
mass_difference(atom_179_23,0).
charge(atom_179_23,0).
atom_atom_mapping_number(atom_179_23,0).
is_atom(atom_179_24).
atom_number(molecule179,atom_179_24,24).
atom_coordinate_x(atom_179_24,17.2657).
atom_coordinate_y(atom_179_24,-1.9856).
atom_coordinate_z(atom_179_24,0.0000).
atom_symbol(atom_179_24,c).
mass_difference(atom_179_24,0).
charge(atom_179_24,0).
atom_atom_mapping_number(atom_179_24,0).
is_atom(atom_179_25).
atom_number(molecule179,atom_179_25,25).
atom_coordinate_x(atom_179_25,16.1089).
atom_coordinate_y(atom_179_25,-1.3295).
atom_coordinate_z(atom_179_25,0.0000).
atom_symbol(atom_179_25,c).
mass_difference(atom_179_25,0).
charge(atom_179_25,0).
atom_atom_mapping_number(atom_179_25,0).
is_atom(atom_179_26).
atom_number(molecule179,atom_179_26,26).
atom_coordinate_x(atom_179_26,16.1089).
atom_coordinate_y(atom_179_26,0.0000).
atom_coordinate_z(atom_179_26,0.0000).
atom_symbol(atom_179_26,c).
mass_difference(atom_179_26,0).
charge(atom_179_26,0).
atom_atom_mapping_number(atom_179_26,0).
dsstox_rid(molecule179,22486).
dsstox_cid(molecule179,606).
dsstox_generic_sid(molecule179,20606).
% conste1bfd75b6ff463f924c10e868c896784ddde7ae7ab1662b3fa075845 --> 179_NCTRER_v4b
dsstox_fileid(molecule179,conste1bfd75b6ff463f924c10e868c896784ddde7ae7ab1662b3fa075845).
structure_formula(molecule179,c22h42o4).
structure_molecularweight(molecule179,370.5665).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule179,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule179,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule179,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constdb33e334930499032637a0fb0dad666382f483fa52ffbcec3d3df104 --> di-2-ethylhexyl adipate
testsubstance_chemicalname(molecule179,constdb33e334930499032637a0fb0dad666382f483fa52ffbcec3d3df104).
% const33b1fad3fb3c5796debdca3118962bc9788621ff2094eeee575a454e --> 103-23-1
testsubstance_casrn(molecule179,const33b1fad3fb3c5796debdca3118962bc9788621ff2094eeee575a454e).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule179,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const2435ad2a0c5a81cf06553e233d3d29b508ba36309e4baf5bd16d8aea --> bis(2-ethylhexyl) adipate
structure_chemicalname_iupac(molecule179,const2435ad2a0c5a81cf06553e233d3d29b508ba36309e4baf5bd16d8aea).
% const8d90d48a077e4e7cd7a2aa521320a915dc717c0cc17e85c095d081c1 --> CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC
structure_smiles(molecule179,const8d90d48a077e4e7cd7a2aa521320a915dc717c0cc17e85c095d081c1).
% const8d90d48a077e4e7cd7a2aa521320a915dc717c0cc17e85c095d081c1 --> CCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CCCC
structure_parent_smiles(molecule179,const8d90d48a077e4e7cd7a2aa521320a915dc717c0cc17e85c095d081c1).
% const446ae60a81e7000a0c3fd24b1b38b9b765fcd25371103ce432154b7d --> InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
structure_inchi(molecule179,const446ae60a81e7000a0c3fd24b1b38b9b765fcd25371103ce432154b7d).
% conste1cd7a4b95ea92127f16b11ab4a33b32988e26476ff894f917f5a8a3 --> SAOKZLXYCUGLFA-UHFFFAOYAQ
structure_inchikey(molecule179,conste1cd7a4b95ea92127f16b11ab4a33b32988e26476ff894f917f5a8a3).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule179,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule179,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule179,rat).
chemclass_erb(molecule179,misc).
er_rba(molecule179,0).
log_er_rba(molecule179,-10000).
f1_ring(molecule179,0).
f2_aromaticring(molecule179,0).
f3_phenolicring(molecule179,0).
f4_heteroatom(molecule179,0).
f5_phenol3nphenyl(molecule179,0).
f6_otherkeyfeatures(molecule179,0).
logp(molecule179,8.12).
number_of_atoms(molecule180,18).
number_of_bonds(molecule180,20).
number_of_atom_lists(molecule180,0).
has_binding_with(atom_180_1,atom_180_2).
first_bound_atom(bond3789,atom_180_1).
second_bound_atom(bond3789,atom_180_2).
single_bond(bond3789).
non_stereo_bond(bond3789).
either_ring_or_chain_topology(bond3789).
unmarked(bond3789).
has_binding_with(atom_180_1,atom_180_10).
first_bound_atom(bond3790,atom_180_1).
second_bound_atom(bond3790,atom_180_10).
single_bond(bond3790).
non_stereo_bond(bond3790).
either_ring_or_chain_topology(bond3790).
unmarked(bond3790).
has_binding_with(atom_180_2,atom_180_3).
first_bound_atom(bond3791,atom_180_2).
second_bound_atom(bond3791,atom_180_3).
double_bond(bond3791).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3791).
either_ring_or_chain_topology(bond3791).
unmarked(bond3791).
has_binding_with(atom_180_2,atom_180_7).
first_bound_atom(bond3792,atom_180_2).
second_bound_atom(bond3792,atom_180_7).
single_bond(bond3792).
non_stereo_bond(bond3792).
either_ring_or_chain_topology(bond3792).
unmarked(bond3792).
has_binding_with(atom_180_3,atom_180_4).
first_bound_atom(bond3793,atom_180_3).
second_bound_atom(bond3793,atom_180_4).
single_bond(bond3793).
non_stereo_bond(bond3793).
either_ring_or_chain_topology(bond3793).
unmarked(bond3793).
has_binding_with(atom_180_3,atom_180_8).
first_bound_atom(bond3794,atom_180_3).
second_bound_atom(bond3794,atom_180_8).
single_bond(bond3794).
non_stereo_bond(bond3794).
either_ring_or_chain_topology(bond3794).
unmarked(bond3794).
has_binding_with(atom_180_4,atom_180_5).
first_bound_atom(bond3795,atom_180_4).
second_bound_atom(bond3795,atom_180_5).
double_bond(bond3795).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3795).
either_ring_or_chain_topology(bond3795).
unmarked(bond3795).
has_binding_with(atom_180_5,atom_180_6).
first_bound_atom(bond3796,atom_180_5).
second_bound_atom(bond3796,atom_180_6).
single_bond(bond3796).
non_stereo_bond(bond3796).
either_ring_or_chain_topology(bond3796).
unmarked(bond3796).
has_binding_with(atom_180_6,atom_180_7).
first_bound_atom(bond3797,atom_180_6).
second_bound_atom(bond3797,atom_180_7).
double_bond(bond3797).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3797).
either_ring_or_chain_topology(bond3797).
unmarked(bond3797).
has_binding_with(atom_180_8,atom_180_9).
first_bound_atom(bond3798,atom_180_8).
second_bound_atom(bond3798,atom_180_9).
single_bond(bond3798).
non_stereo_bond(bond3798).
either_ring_or_chain_topology(bond3798).
unmarked(bond3798).
has_binding_with(atom_180_8,atom_180_18).
first_bound_atom(bond3799,atom_180_8).
second_bound_atom(bond3799,atom_180_18).
double_bond(bond3799).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3799).
either_ring_or_chain_topology(bond3799).
unmarked(bond3799).
has_binding_with(atom_180_9,atom_180_10).
first_bound_atom(bond3800,atom_180_9).
second_bound_atom(bond3800,atom_180_10).
single_bond(bond3800).
non_stereo_bond(bond3800).
either_ring_or_chain_topology(bond3800).
unmarked(bond3800).
has_binding_with(atom_180_10,atom_180_11).
first_bound_atom(bond3801,atom_180_10).
second_bound_atom(bond3801,atom_180_11).
single_bond(bond3801).
non_stereo_bond(bond3801).
either_ring_or_chain_topology(bond3801).
unmarked(bond3801).
has_binding_with(atom_180_11,atom_180_12).
first_bound_atom(bond3802,atom_180_11).
second_bound_atom(bond3802,atom_180_12).
single_bond(bond3802).
non_stereo_bond(bond3802).
either_ring_or_chain_topology(bond3802).
unmarked(bond3802).
has_binding_with(atom_180_11,atom_180_16).
first_bound_atom(bond3803,atom_180_11).
second_bound_atom(bond3803,atom_180_16).
double_bond(bond3803).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3803).
either_ring_or_chain_topology(bond3803).
unmarked(bond3803).
has_binding_with(atom_180_12,atom_180_13).
first_bound_atom(bond3804,atom_180_12).
second_bound_atom(bond3804,atom_180_13).
double_bond(bond3804).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3804).
either_ring_or_chain_topology(bond3804).
unmarked(bond3804).
has_binding_with(atom_180_13,atom_180_14).
first_bound_atom(bond3805,atom_180_13).
second_bound_atom(bond3805,atom_180_14).
single_bond(bond3805).
non_stereo_bond(bond3805).
either_ring_or_chain_topology(bond3805).
unmarked(bond3805).
has_binding_with(atom_180_14,atom_180_15).
first_bound_atom(bond3806,atom_180_14).
second_bound_atom(bond3806,atom_180_15).
double_bond(bond3806).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3806).
either_ring_or_chain_topology(bond3806).
unmarked(bond3806).
has_binding_with(atom_180_14,atom_180_17).
first_bound_atom(bond3807,atom_180_14).
second_bound_atom(bond3807,atom_180_17).
single_bond(bond3807).
non_stereo_bond(bond3807).
either_ring_or_chain_topology(bond3807).
unmarked(bond3807).
has_binding_with(atom_180_15,atom_180_16).
first_bound_atom(bond3808,atom_180_15).
second_bound_atom(bond3808,atom_180_16).
single_bond(bond3808).
non_stereo_bond(bond3808).
either_ring_or_chain_topology(bond3808).
unmarked(bond3808).
is_atom(atom_180_1).
atom_number(molecule180,atom_180_1,1).
atom_coordinate_x(atom_180_1,5.9858).
atom_coordinate_y(atom_180_1,-3.4618).
atom_coordinate_z(atom_180_1,0.0000).
atom_symbol(atom_180_1,o).
mass_difference(atom_180_1,0).
charge(atom_180_1,0).
atom_atom_mapping_number(atom_180_1,0).
is_atom(atom_180_2).
atom_number(molecule180,atom_180_2,2).
atom_coordinate_x(atom_180_2,7.3126).
atom_coordinate_y(atom_180_2,-3.4618).
atom_coordinate_z(atom_180_2,0.0000).
atom_symbol(atom_180_2,c).
mass_difference(atom_180_2,0).
charge(atom_180_2,0).
atom_atom_mapping_number(atom_180_2,0).
is_atom(atom_180_3).
atom_number(molecule180,atom_180_3,3).
atom_coordinate_x(atom_180_3,7.9810).
atom_coordinate_y(atom_180_3,-2.3045).
atom_coordinate_z(atom_180_3,0.0000).
atom_symbol(atom_180_3,c).
mass_difference(atom_180_3,0).
charge(atom_180_3,0).
atom_atom_mapping_number(atom_180_3,0).
is_atom(atom_180_4).
atom_number(molecule180,atom_180_4,4).
atom_coordinate_x(atom_180_4,9.3079).
atom_coordinate_y(atom_180_4,-2.3045).
atom_coordinate_z(atom_180_4,0.0000).
atom_symbol(atom_180_4,c).
mass_difference(atom_180_4,0).
charge(atom_180_4,0).
atom_atom_mapping_number(atom_180_4,0).
is_atom(atom_180_5).
atom_number(molecule180,atom_180_5,5).
atom_coordinate_x(atom_180_5,9.9763).
atom_coordinate_y(atom_180_5,-3.4618).
atom_coordinate_z(atom_180_5,0.0000).
atom_symbol(atom_180_5,c).
mass_difference(atom_180_5,0).
charge(atom_180_5,0).
atom_atom_mapping_number(atom_180_5,0).
is_atom(atom_180_6).
atom_number(molecule180,atom_180_6,6).
atom_coordinate_x(atom_180_6,9.3079).
atom_coordinate_y(atom_180_6,-4.6091).
atom_coordinate_z(atom_180_6,0.0000).
atom_symbol(atom_180_6,c).
mass_difference(atom_180_6,0).
charge(atom_180_6,0).
atom_atom_mapping_number(atom_180_6,0).
is_atom(atom_180_7).
atom_number(molecule180,atom_180_7,7).
atom_coordinate_x(atom_180_7,7.9810).
atom_coordinate_y(atom_180_7,-4.6091).
atom_coordinate_z(atom_180_7,0.0000).
atom_symbol(atom_180_7,c).
mass_difference(atom_180_7,0).
charge(atom_180_7,0).
atom_atom_mapping_number(atom_180_7,0).
is_atom(atom_180_8).
atom_number(molecule180,atom_180_8,8).
atom_coordinate_x(atom_180_8,7.3126).
atom_coordinate_y(atom_180_8,-1.1573).
atom_coordinate_z(atom_180_8,0.0000).
atom_symbol(atom_180_8,c).
mass_difference(atom_180_8,0).
charge(atom_180_8,0).
atom_atom_mapping_number(atom_180_8,0).
is_atom(atom_180_9).
atom_number(molecule180,atom_180_9,9).
atom_coordinate_x(atom_180_9,5.9858).
atom_coordinate_y(atom_180_9,-1.1573).
atom_coordinate_z(atom_180_9,0.0000).
atom_symbol(atom_180_9,c).
mass_difference(atom_180_9,0).
charge(atom_180_9,0).
atom_atom_mapping_number(atom_180_9,0).
is_atom(atom_180_10).
atom_number(molecule180,atom_180_10,10).
atom_coordinate_x(atom_180_10,5.3174).
atom_coordinate_y(atom_180_10,-2.3045).
atom_coordinate_z(atom_180_10,0.0000).
atom_symbol(atom_180_10,c).
mass_difference(atom_180_10,0).
charge(atom_180_10,0).
atom_atom_mapping_number(atom_180_10,0).
is_atom(atom_180_11).
atom_number(molecule180,atom_180_11,11).
atom_coordinate_x(atom_180_11,3.9905).
atom_coordinate_y(atom_180_11,-2.3045).
atom_coordinate_z(atom_180_11,0.0000).
atom_symbol(atom_180_11,c).
mass_difference(atom_180_11,0).
charge(atom_180_11,0).
atom_atom_mapping_number(atom_180_11,0).
is_atom(atom_180_12).
atom_number(molecule180,atom_180_12,12).
atom_coordinate_x(atom_180_12,3.3221).
atom_coordinate_y(atom_180_12,-3.4618).
atom_coordinate_z(atom_180_12,0.0000).
atom_symbol(atom_180_12,c).
mass_difference(atom_180_12,0).
charge(atom_180_12,0).
atom_atom_mapping_number(atom_180_12,0).
is_atom(atom_180_13).
atom_number(molecule180,atom_180_13,13).
atom_coordinate_x(atom_180_13,1.9953).
atom_coordinate_y(atom_180_13,-3.4618).
atom_coordinate_z(atom_180_13,0.0000).
atom_symbol(atom_180_13,c).
mass_difference(atom_180_13,0).
charge(atom_180_13,0).
atom_atom_mapping_number(atom_180_13,0).
is_atom(atom_180_14).
atom_number(molecule180,atom_180_14,14).
atom_coordinate_x(atom_180_14,1.3268).
atom_coordinate_y(atom_180_14,-2.3045).
atom_coordinate_z(atom_180_14,0.0000).
atom_symbol(atom_180_14,c).
mass_difference(atom_180_14,0).
charge(atom_180_14,0).
atom_atom_mapping_number(atom_180_14,0).
is_atom(atom_180_15).
atom_number(molecule180,atom_180_15,15).
atom_coordinate_x(atom_180_15,1.9953).
atom_coordinate_y(atom_180_15,-1.1573).
atom_coordinate_z(atom_180_15,0.0000).
atom_symbol(atom_180_15,c).
mass_difference(atom_180_15,0).
charge(atom_180_15,0).
atom_atom_mapping_number(atom_180_15,0).
is_atom(atom_180_16).
atom_number(molecule180,atom_180_16,16).
atom_coordinate_x(atom_180_16,3.3221).
atom_coordinate_y(atom_180_16,-1.1573).
atom_coordinate_z(atom_180_16,0.0000).
atom_symbol(atom_180_16,c).
mass_difference(atom_180_16,0).
charge(atom_180_16,0).
atom_atom_mapping_number(atom_180_16,0).
is_atom(atom_180_17).
atom_number(molecule180,atom_180_17,17).
atom_coordinate_x(atom_180_17,0.0000).
atom_coordinate_y(atom_180_17,-2.3045).
atom_coordinate_z(atom_180_17,0.0000).
atom_symbol(atom_180_17,o).
mass_difference(atom_180_17,0).
charge(atom_180_17,0).
atom_atom_mapping_number(atom_180_17,0).
is_atom(atom_180_18).
atom_number(molecule180,atom_180_18,18).
atom_coordinate_x(atom_180_18,7.9810).
atom_coordinate_y(atom_180_18,0.0000).
atom_coordinate_z(atom_180_18,0.0000).
atom_symbol(atom_180_18,o).
mass_difference(atom_180_18,0).
charge(atom_180_18,0).
atom_atom_mapping_number(atom_180_18,0).
dsstox_rid(molecule180,22487).
dsstox_cid(molecule180,2487).
dsstox_generic_sid(molecule180,22487).
% constf69b48c65ebebf173251afa3f7f8aba928d2da834d2859158e58eb6c --> 180_NCTRER_v4b
dsstox_fileid(molecule180,constf69b48c65ebebf173251afa3f7f8aba928d2da834d2859158e58eb6c).
structure_formula(molecule180,c15h12o3).
structure_molecularweight(molecule180,240.254).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule180,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule180,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule180,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const8fa3ede83beb5762945af0cf24929ce29bb8d667f5e36d84e29db514 --> 4'-hydroxy flavanone
testsubstance_chemicalname(molecule180,const8fa3ede83beb5762945af0cf24929ce29bb8d667f5e36d84e29db514).
% constebf2eaba6b7a5b1230a4cfa0c5ab26cd7fcb91170c695037583200ea --> 6515-37-3
testsubstance_casrn(molecule180,constebf2eaba6b7a5b1230a4cfa0c5ab26cd7fcb91170c695037583200ea).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule180,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const144668df3eda3dd00035a231d70ebde879da17c2d569aaabf5f83ced --> 2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one
structure_chemicalname_iupac(molecule180,const144668df3eda3dd00035a231d70ebde879da17c2d569aaabf5f83ced).
% const32a124c0f1700ee3e512881330bf10b9aa4670d3d5d052a29153f617 --> O1C2=C(C=CC=C2)C(CC1C3C=CC(=CC=3)O)=O
structure_smiles(molecule180,const32a124c0f1700ee3e512881330bf10b9aa4670d3d5d052a29153f617).
% const32a124c0f1700ee3e512881330bf10b9aa4670d3d5d052a29153f617 --> O1C2=C(C=CC=C2)C(CC1C3C=CC(=CC=3)O)=O
structure_parent_smiles(molecule180,const32a124c0f1700ee3e512881330bf10b9aa4670d3d5d052a29153f617).
% const15a60b2a68923aeebd06a8ba674a99158840f8d9de781110ad1ef3ff --> InChI=1/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2
structure_inchi(molecule180,const15a60b2a68923aeebd06a8ba674a99158840f8d9de781110ad1ef3ff).
% const0a774cc053b1125a479884a1c0f960241b54b104e24dfb580be0cb27 --> ZLHVIYHWWQYJID-UHFFFAOYAS
structure_inchikey(molecule180,const0a774cc053b1125a479884a1c0f960241b54b104e24dfb580be0cb27).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule180,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule180,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule180,rat).
% const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c --> Phytoestrogens Flavanones
chemclass_erb(molecule180,const5e52f7fe191d18c16f22d18d13f52b4a529b12e23297bb32fa56332c).
er_rba(molecule180,0.00223).
log_er_rba(molecule180,-2.65).
mean_er_rba_chemclass(molecule180,0.019).
f1_ring(molecule180,1).
f2_aromaticring(molecule180,1).
f3_phenolicring(molecule180,1).
f4_heteroatom(molecule180,0).
f5_phenol3nphenyl(molecule180,1).
f6_otherkeyfeatures(molecule180,0).
logp(molecule180,2.8).
number_of_atoms(molecule181,25).
number_of_bonds(molecule181,28).
number_of_atom_lists(molecule181,0).
has_binding_with(atom_181_1,atom_181_2).
first_bound_atom(bond3809,atom_181_1).
second_bound_atom(bond3809,atom_181_2).
single_bond(bond3809).
non_stereo_bond(bond3809).
either_ring_or_chain_topology(bond3809).
unmarked(bond3809).
has_binding_with(atom_181_1,atom_181_10).
first_bound_atom(bond3810,atom_181_1).
second_bound_atom(bond3810,atom_181_10).
single_bond(bond3810).
non_stereo_bond(bond3810).
either_ring_or_chain_topology(bond3810).
unmarked(bond3810).
has_binding_with(atom_181_1,atom_181_18).
first_bound_atom(bond3811,atom_181_1).
second_bound_atom(bond3811,atom_181_18).
single_bond(bond3811).
non_stereo_bond(bond3811).
either_ring_or_chain_topology(bond3811).
unmarked(bond3811).
has_binding_with(atom_181_1,atom_181_20).
first_bound_atom(bond3812,atom_181_1).
second_bound_atom(bond3812,atom_181_20).
single_bond(bond3812).
single_bond_up_stereochemistry(bond3812).
either_ring_or_chain_topology(bond3812).
unmarked(bond3812).
has_binding_with(atom_181_2,atom_181_3).
first_bound_atom(bond3813,atom_181_2).
second_bound_atom(bond3813,atom_181_3).
single_bond(bond3813).
non_stereo_bond(bond3813).
either_ring_or_chain_topology(bond3813).
unmarked(bond3813).
has_binding_with(atom_181_2,atom_181_16).
first_bound_atom(bond3814,atom_181_2).
second_bound_atom(bond3814,atom_181_16).
single_bond(bond3814).
non_stereo_bond(bond3814).
either_ring_or_chain_topology(bond3814).
unmarked(bond3814).
has_binding_with(atom_181_2,atom_181_23).
first_bound_atom(bond3815,atom_181_2).
second_bound_atom(bond3815,atom_181_23).
single_bond(bond3815).
single_bond_down_stereochemistry(bond3815).
either_ring_or_chain_topology(bond3815).
unmarked(bond3815).
has_binding_with(atom_181_3,atom_181_4).
first_bound_atom(bond3816,atom_181_3).
second_bound_atom(bond3816,atom_181_4).
single_bond(bond3816).
non_stereo_bond(bond3816).
either_ring_or_chain_topology(bond3816).
unmarked(bond3816).
has_binding_with(atom_181_3,atom_181_8).
first_bound_atom(bond3817,atom_181_3).
second_bound_atom(bond3817,atom_181_8).
single_bond(bond3817).
non_stereo_bond(bond3817).
either_ring_or_chain_topology(bond3817).
unmarked(bond3817).
has_binding_with(atom_181_3,atom_181_21).
first_bound_atom(bond3818,atom_181_3).
second_bound_atom(bond3818,atom_181_21).
single_bond(bond3818).
single_bond_up_stereochemistry(bond3818).
either_ring_or_chain_topology(bond3818).
unmarked(bond3818).
has_binding_with(atom_181_4,atom_181_5).
first_bound_atom(bond3819,atom_181_4).
second_bound_atom(bond3819,atom_181_5).
single_bond(bond3819).
non_stereo_bond(bond3819).
either_ring_or_chain_topology(bond3819).
unmarked(bond3819).
has_binding_with(atom_181_5,atom_181_6).
first_bound_atom(bond3820,atom_181_5).
second_bound_atom(bond3820,atom_181_6).
single_bond(bond3820).
non_stereo_bond(bond3820).
either_ring_or_chain_topology(bond3820).
unmarked(bond3820).
has_binding_with(atom_181_6,atom_181_7).
first_bound_atom(bond3821,atom_181_6).
second_bound_atom(bond3821,atom_181_7).
single_bond(bond3821).
non_stereo_bond(bond3821).
either_ring_or_chain_topology(bond3821).
unmarked(bond3821).
has_binding_with(atom_181_6,atom_181_15).
first_bound_atom(bond3822,atom_181_6).
second_bound_atom(bond3822,atom_181_15).
single_bond(bond3822).
non_stereo_bond(bond3822).
either_ring_or_chain_topology(bond3822).
unmarked(bond3822).
has_binding_with(atom_181_6,atom_181_25).
first_bound_atom(bond3823,atom_181_6).
second_bound_atom(bond3823,atom_181_25).
single_bond(bond3823).
single_bond_up_stereochemistry(bond3823).
either_ring_or_chain_topology(bond3823).
unmarked(bond3823).
has_binding_with(atom_181_7,atom_181_8).
first_bound_atom(bond3824,atom_181_7).
second_bound_atom(bond3824,atom_181_8).
single_bond(bond3824).
non_stereo_bond(bond3824).
either_ring_or_chain_topology(bond3824).
unmarked(bond3824).
has_binding_with(atom_181_7,atom_181_11).
first_bound_atom(bond3825,atom_181_7).
second_bound_atom(bond3825,atom_181_11).
single_bond(bond3825).
non_stereo_bond(bond3825).
either_ring_or_chain_topology(bond3825).
unmarked(bond3825).
has_binding_with(atom_181_7,atom_181_24).
first_bound_atom(bond3826,atom_181_7).
second_bound_atom(bond3826,atom_181_24).
single_bond(bond3826).
single_bond_up_stereochemistry(bond3826).
either_ring_or_chain_topology(bond3826).
unmarked(bond3826).
has_binding_with(atom_181_8,atom_181_9).
first_bound_atom(bond3827,atom_181_8).
second_bound_atom(bond3827,atom_181_9).
single_bond(bond3827).
non_stereo_bond(bond3827).
either_ring_or_chain_topology(bond3827).
unmarked(bond3827).
has_binding_with(atom_181_8,atom_181_22).
first_bound_atom(bond3828,atom_181_8).
second_bound_atom(bond3828,atom_181_22).
single_bond(bond3828).
single_bond_down_stereochemistry(bond3828).
either_ring_or_chain_topology(bond3828).
unmarked(bond3828).
has_binding_with(atom_181_9,atom_181_10).
first_bound_atom(bond3829,atom_181_9).
second_bound_atom(bond3829,atom_181_10).
single_bond(bond3829).
non_stereo_bond(bond3829).
either_ring_or_chain_topology(bond3829).
unmarked(bond3829).
has_binding_with(atom_181_11,atom_181_12).
first_bound_atom(bond3830,atom_181_11).
second_bound_atom(bond3830,atom_181_12).
single_bond(bond3830).
non_stereo_bond(bond3830).
either_ring_or_chain_topology(bond3830).
unmarked(bond3830).
has_binding_with(atom_181_12,atom_181_13).
first_bound_atom(bond3831,atom_181_12).
second_bound_atom(bond3831,atom_181_13).
single_bond(bond3831).
non_stereo_bond(bond3831).
either_ring_or_chain_topology(bond3831).
unmarked(bond3831).
has_binding_with(atom_181_13,atom_181_14).
first_bound_atom(bond3832,atom_181_13).
second_bound_atom(bond3832,atom_181_14).
double_bond(bond3832).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3832).
either_ring_or_chain_topology(bond3832).
unmarked(bond3832).
has_binding_with(atom_181_13,atom_181_15).
first_bound_atom(bond3833,atom_181_13).
second_bound_atom(bond3833,atom_181_15).
single_bond(bond3833).
non_stereo_bond(bond3833).
either_ring_or_chain_topology(bond3833).
unmarked(bond3833).
has_binding_with(atom_181_16,atom_181_17).
first_bound_atom(bond3834,atom_181_16).
second_bound_atom(bond3834,atom_181_17).
single_bond(bond3834).
non_stereo_bond(bond3834).
either_ring_or_chain_topology(bond3834).
unmarked(bond3834).
has_binding_with(atom_181_17,atom_181_18).
first_bound_atom(bond3835,atom_181_17).
second_bound_atom(bond3835,atom_181_18).
single_bond(bond3835).
non_stereo_bond(bond3835).
either_ring_or_chain_topology(bond3835).
unmarked(bond3835).
has_binding_with(atom_181_18,atom_181_19).
first_bound_atom(bond3836,atom_181_18).
second_bound_atom(bond3836,atom_181_19).
single_bond(bond3836).
single_bond_up_stereochemistry(bond3836).
either_ring_or_chain_topology(bond3836).
unmarked(bond3836).
is_atom(atom_181_1).
atom_number(molecule181,atom_181_1,1).
atom_coordinate_x(atom_181_1,6.8261).
atom_coordinate_y(atom_181_1,-1.6535).
atom_coordinate_z(atom_181_1,0.0000).
atom_symbol(atom_181_1,c).
mass_difference(atom_181_1,0).
charge(atom_181_1,0).
atom_atom_mapping_number(atom_181_1,0).
is_atom(atom_181_2).
atom_number(molecule181,atom_181_2,2).
atom_coordinate_x(atom_181_2,6.8261).
atom_coordinate_y(atom_181_2,-2.9621).
atom_coordinate_z(atom_181_2,0.0000).
atom_symbol(atom_181_2,c).
mass_difference(atom_181_2,0).
charge(atom_181_2,0).
atom_atom_mapping_number(atom_181_2,0).
is_atom(atom_181_3).
atom_number(molecule181,atom_181_3,3).
atom_coordinate_x(atom_181_3,5.6854).
atom_coordinate_y(atom_181_3,-3.6164).
atom_coordinate_z(atom_181_3,0.0000).
atom_symbol(atom_181_3,c).
mass_difference(atom_181_3,0).
charge(atom_181_3,0).
atom_atom_mapping_number(atom_181_3,0).
is_atom(atom_181_4).
atom_number(molecule181,atom_181_4,4).
atom_coordinate_x(atom_181_4,5.6854).
atom_coordinate_y(atom_181_4,-4.9339).
atom_coordinate_z(atom_181_4,0.0000).
atom_symbol(atom_181_4,c).
mass_difference(atom_181_4,0).
charge(atom_181_4,0).
atom_atom_mapping_number(atom_181_4,0).
is_atom(atom_181_5).
atom_number(molecule181,atom_181_5,5).
atom_coordinate_x(atom_181_5,4.5448).
atom_coordinate_y(atom_181_5,-5.5882).
atom_coordinate_z(atom_181_5,0.0000).
atom_symbol(atom_181_5,c).
mass_difference(atom_181_5,0).
charge(atom_181_5,0).
atom_atom_mapping_number(atom_181_5,0).
is_atom(atom_181_6).
atom_number(molecule181,atom_181_6,6).
atom_coordinate_x(atom_181_6,3.4130).
atom_coordinate_y(atom_181_6,-4.9339).
atom_coordinate_z(atom_181_6,0.0000).
atom_symbol(atom_181_6,c).
mass_difference(atom_181_6,0).
charge(atom_181_6,0).
atom_atom_mapping_number(atom_181_6,0).
is_atom(atom_181_7).
atom_number(molecule181,atom_181_7,7).
atom_coordinate_x(atom_181_7,3.4130).
atom_coordinate_y(atom_181_7,-3.6164).
atom_coordinate_z(atom_181_7,0.0000).
atom_symbol(atom_181_7,c).
mass_difference(atom_181_7,0).
charge(atom_181_7,0).
atom_atom_mapping_number(atom_181_7,0).
is_atom(atom_181_8).
atom_number(molecule181,atom_181_8,8).
atom_coordinate_x(atom_181_8,4.5448).
atom_coordinate_y(atom_181_8,-2.9621).
atom_coordinate_z(atom_181_8,0.0000).
atom_symbol(atom_181_8,c).
mass_difference(atom_181_8,0).
charge(atom_181_8,0).
atom_atom_mapping_number(atom_181_8,0).
is_atom(atom_181_9).
atom_number(molecule181,atom_181_9,9).
atom_coordinate_x(atom_181_9,4.5448).
atom_coordinate_y(atom_181_9,-1.6535).
atom_coordinate_z(atom_181_9,0.0000).
atom_symbol(atom_181_9,c).
mass_difference(atom_181_9,0).
charge(atom_181_9,0).
atom_atom_mapping_number(atom_181_9,0).
is_atom(atom_181_10).
atom_number(molecule181,atom_181_10,10).
atom_coordinate_x(atom_181_10,5.6854).
atom_coordinate_y(atom_181_10,-0.9903).
atom_coordinate_z(atom_181_10,0.0000).
atom_symbol(atom_181_10,c).
mass_difference(atom_181_10,0).
charge(atom_181_10,0).
atom_atom_mapping_number(atom_181_10,0).
is_atom(atom_181_11).
atom_number(molecule181,atom_181_11,11).
atom_coordinate_x(atom_181_11,2.2724).
atom_coordinate_y(atom_181_11,-2.9621).
atom_coordinate_z(atom_181_11,0.0000).
atom_symbol(atom_181_11,c).
mass_difference(atom_181_11,0).
charge(atom_181_11,0).
atom_atom_mapping_number(atom_181_11,0).
is_atom(atom_181_12).
atom_number(molecule181,atom_181_12,12).
atom_coordinate_x(atom_181_12,1.1406).
atom_coordinate_y(atom_181_12,-3.6164).
atom_coordinate_z(atom_181_12,0.0000).
atom_symbol(atom_181_12,c).
mass_difference(atom_181_12,0).
charge(atom_181_12,0).
atom_atom_mapping_number(atom_181_12,0).
is_atom(atom_181_13).
atom_number(molecule181,atom_181_13,13).
atom_coordinate_x(atom_181_13,1.1406).
atom_coordinate_y(atom_181_13,-4.9339).
atom_coordinate_z(atom_181_13,0.0000).
atom_symbol(atom_181_13,c).
mass_difference(atom_181_13,0).
charge(atom_181_13,0).
atom_atom_mapping_number(atom_181_13,0).
is_atom(atom_181_14).
atom_number(molecule181,atom_181_14,14).
atom_coordinate_x(atom_181_14,0.0000).
atom_coordinate_y(atom_181_14,-5.5882).
atom_coordinate_z(atom_181_14,0.0000).
atom_symbol(atom_181_14,o).
mass_difference(atom_181_14,0).
charge(atom_181_14,0).
atom_atom_mapping_number(atom_181_14,0).
is_atom(atom_181_15).
atom_number(molecule181,atom_181_15,15).
atom_coordinate_x(atom_181_15,2.2724).
atom_coordinate_y(atom_181_15,-5.5882).
atom_coordinate_z(atom_181_15,0.0000).
atom_symbol(atom_181_15,c).
mass_difference(atom_181_15,0).
charge(atom_181_15,0).
atom_atom_mapping_number(atom_181_15,0).
is_atom(atom_181_16).
atom_number(molecule181,atom_181_16,16).
atom_coordinate_x(atom_181_16,8.0728).
atom_coordinate_y(atom_181_16,-3.3688).
atom_coordinate_z(atom_181_16,0.0000).
atom_symbol(atom_181_16,c).
mass_difference(atom_181_16,0).
charge(atom_181_16,0).
atom_atom_mapping_number(atom_181_16,0).
is_atom(atom_181_17).
atom_number(molecule181,atom_181_17,17).
atom_coordinate_x(atom_181_17,8.8421).
atom_coordinate_y(atom_181_17,-2.3078).
atom_coordinate_z(atom_181_17,0.0000).
atom_symbol(atom_181_17,c).
mass_difference(atom_181_17,0).
charge(atom_181_17,0).
atom_atom_mapping_number(atom_181_17,0).
is_atom(atom_181_18).
atom_number(molecule181,atom_181_18,18).
atom_coordinate_x(atom_181_18,8.0728).
atom_coordinate_y(atom_181_18,-1.2467).
atom_coordinate_z(atom_181_18,0.0000).
atom_symbol(atom_181_18,c).
mass_difference(atom_181_18,0).
charge(atom_181_18,0).
atom_atom_mapping_number(atom_181_18,0).
is_atom(atom_181_19).
atom_number(molecule181,atom_181_19,19).
atom_coordinate_x(atom_181_19,8.4795).
atom_coordinate_y(atom_181_19,0.0000).
atom_coordinate_z(atom_181_19,0.0000).
atom_symbol(atom_181_19,o).
mass_difference(atom_181_19,0).
charge(atom_181_19,0).
atom_atom_mapping_number(atom_181_19,0).
is_atom(atom_181_20).
atom_number(molecule181,atom_181_20,20).
atom_coordinate_x(atom_181_20,6.8261).
atom_coordinate_y(atom_181_20,-0.2829).
atom_coordinate_z(atom_181_20,0.0000).
atom_symbol(atom_181_20,c).
mass_difference(atom_181_20,0).
charge(atom_181_20,0).
atom_atom_mapping_number(atom_181_20,0).
is_atom(atom_181_21).
atom_number(molecule181,atom_181_21,21).
atom_coordinate_x(atom_181_21,5.6854).
atom_coordinate_y(atom_181_21,-2.4404).
atom_coordinate_z(atom_181_21,0.0000).
atom_symbol(atom_181_21,h).
mass_difference(atom_181_21,0).
charge(atom_181_21,0).
atom_atom_mapping_number(atom_181_21,0).
is_atom(atom_181_22).
atom_number(molecule181,atom_181_22,22).
atom_coordinate_x(atom_181_22,4.5448).
atom_coordinate_y(atom_181_22,-4.3238).
atom_coordinate_z(atom_181_22,0.0000).
atom_symbol(atom_181_22,h).
mass_difference(atom_181_22,0).
charge(atom_181_22,0).
atom_atom_mapping_number(atom_181_22,0).
is_atom(atom_181_23).
atom_number(molecule181,atom_181_23,23).
atom_coordinate_x(atom_181_23,6.8880).
atom_coordinate_y(atom_181_23,-4.3238).
atom_coordinate_z(atom_181_23,0.0000).
atom_symbol(atom_181_23,h).
mass_difference(atom_181_23,0).
charge(atom_181_23,0).
atom_atom_mapping_number(atom_181_23,0).
is_atom(atom_181_24).
atom_number(molecule181,atom_181_24,24).
atom_coordinate_x(atom_181_24,3.4130).
atom_coordinate_y(atom_181_24,-2.1751).
atom_coordinate_z(atom_181_24,0.0000).
atom_symbol(atom_181_24,c).
mass_difference(atom_181_24,0).
charge(atom_181_24,0).
atom_atom_mapping_number(atom_181_24,0).
is_atom(atom_181_25).
atom_number(molecule181,atom_181_25,25).
atom_coordinate_x(atom_181_25,3.4130).
atom_coordinate_y(atom_181_25,-6.5785).
atom_coordinate_z(atom_181_25,0.0000).
atom_symbol(atom_181_25,h).
mass_difference(atom_181_25,0).
charge(atom_181_25,0).
atom_atom_mapping_number(atom_181_25,0).
dsstox_rid(molecule181,22488).
dsstox_cid(molecule181,2488).
dsstox_generic_sid(molecule181,22488).
% const8314cb2d5ffc947d53b6713e608cb4dcda3efcd23b7114e0f9fff855 --> 181_NCTRER_v4b
dsstox_fileid(molecule181,const8314cb2d5ffc947d53b6713e608cb4dcda3efcd23b7114e0f9fff855).
structure_formula(molecule181,c19h30o2).
structure_molecularweight(molecule181,290.4403).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule181,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule181,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule181,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const03a13d04d9952c2ac4fca1ce44f0cd0cc122630773292aa1704cf885 --> etiocholan-17-beta-ol-3-one (5betaDHT)
testsubstance_chemicalname(molecule181,const03a13d04d9952c2ac4fca1ce44f0cd0cc122630773292aa1704cf885).
% constd9fe0c4e663c6eefcdd5fccffab19382938e7671576c8b8740f695ee --> 571-22-2
testsubstance_casrn(molecule181,constd9fe0c4e663c6eefcdd5fccffab19382938e7671576c8b8740f695ee).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule181,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule181,stereochem).
% const85e3332f263fa43613d593ae3d9c86453a107590946b56107ddf46bf --> (5beta,17beta)-17-hydroxyandrostan-3-one
structure_chemicalname_iupac(molecule181,const85e3332f263fa43613d593ae3d9c86453a107590946b56107ddf46bf).
% constb4a578d89d040f0e383f9d64505932e472496bbff14ba5523cf70d74 --> [H][C@@]1(CC3)[C@]([C@](CC4)(C)[C@@]3([H])CC4=O)([H])CC[C@@]2(C)[C@]([H])1CC[C@@H]2O
structure_smiles(molecule181,constb4a578d89d040f0e383f9d64505932e472496bbff14ba5523cf70d74).
% constb4a578d89d040f0e383f9d64505932e472496bbff14ba5523cf70d74 --> [H][C@@]1(CC3)[C@]([C@](CC4)(C)[C@@]3([H])CC4=O)([H])CC[C@@]2(C)[C@]([H])1CC[C@@H]2O
structure_parent_smiles(molecule181,constb4a578d89d040f0e383f9d64505932e472496bbff14ba5523cf70d74).
% constf165d35cbc1515bfbe77d2f4b1697c826e63b0cc75e8812e7a68f9ff --> InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1
structure_inchi(molecule181,constf165d35cbc1515bfbe77d2f4b1697c826e63b0cc75e8812e7a68f9ff).
% constfaab505fdfdf2c2053a62859ee810e249d673bd807ad374147978f68 --> NVKAWKQGWWIWPM-MISPCMORBH
structure_inchikey(molecule181,constfaab505fdfdf2c2053a62859ee810e249d673bd807ad374147978f68).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule181,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule181,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule181,rat).
% constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430 --> Steroids Without aromatic A ring
chemclass_erb(molecule181,constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430).
er_rba(molecule181,0).
log_er_rba(molecule181,-10000).
mean_er_rba_chemclass(molecule181,1.24).
f1_ring(molecule181,1).
f2_aromaticring(molecule181,0).
f3_phenolicring(molecule181,0).
f4_heteroatom(molecule181,1).
f5_phenol3nphenyl(molecule181,0).
f6_otherkeyfeatures(molecule181,1).
logp(molecule181,3.07).
% constd1a1318650901475a74a45f07cab851c71891efca9ad419c6a180c3b --> same 2D structure alpha form [521-18-6]
note_nctrer(molecule181,constd1a1318650901475a74a45f07cab851c71891efca9ad419c6a180c3b).
number_of_atoms(molecule182,11).
number_of_bonds(molecule182,11).
number_of_atom_lists(molecule182,0).
has_binding_with(atom_182_1,atom_182_2).
first_bound_atom(bond3837,atom_182_1).
second_bound_atom(bond3837,atom_182_2).
single_bond(bond3837).
non_stereo_bond(bond3837).
either_ring_or_chain_topology(bond3837).
unmarked(bond3837).
has_binding_with(atom_182_1,atom_182_10).
first_bound_atom(bond3838,atom_182_1).
second_bound_atom(bond3838,atom_182_10).
double_bond(bond3838).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3838).
either_ring_or_chain_topology(bond3838).
unmarked(bond3838).
has_binding_with(atom_182_1,atom_182_11).
first_bound_atom(bond3839,atom_182_1).
second_bound_atom(bond3839,atom_182_11).
single_bond(bond3839).
non_stereo_bond(bond3839).
either_ring_or_chain_topology(bond3839).
unmarked(bond3839).
has_binding_with(atom_182_2,atom_182_3).
first_bound_atom(bond3840,atom_182_2).
second_bound_atom(bond3840,atom_182_3).
double_bond(bond3840).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3840).
either_ring_or_chain_topology(bond3840).
unmarked(bond3840).
has_binding_with(atom_182_3,atom_182_4).
first_bound_atom(bond3841,atom_182_3).
second_bound_atom(bond3841,atom_182_4).
single_bond(bond3841).
non_stereo_bond(bond3841).
either_ring_or_chain_topology(bond3841).
unmarked(bond3841).
has_binding_with(atom_182_4,atom_182_5).
first_bound_atom(bond3842,atom_182_4).
second_bound_atom(bond3842,atom_182_5).
single_bond(bond3842).
non_stereo_bond(bond3842).
either_ring_or_chain_topology(bond3842).
unmarked(bond3842).
has_binding_with(atom_182_4,atom_182_9).
first_bound_atom(bond3843,atom_182_4).
second_bound_atom(bond3843,atom_182_9).
double_bond(bond3843).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3843).
either_ring_or_chain_topology(bond3843).
unmarked(bond3843).
has_binding_with(atom_182_5,atom_182_6).
first_bound_atom(bond3844,atom_182_5).
second_bound_atom(bond3844,atom_182_6).
double_bond(bond3844).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3844).
either_ring_or_chain_topology(bond3844).
unmarked(bond3844).
has_binding_with(atom_182_6,atom_182_7).
first_bound_atom(bond3845,atom_182_6).
second_bound_atom(bond3845,atom_182_7).
single_bond(bond3845).
non_stereo_bond(bond3845).
either_ring_or_chain_topology(bond3845).
unmarked(bond3845).
has_binding_with(atom_182_7,atom_182_8).
first_bound_atom(bond3846,atom_182_7).
second_bound_atom(bond3846,atom_182_8).
double_bond(bond3846).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3846).
either_ring_or_chain_topology(bond3846).
unmarked(bond3846).
has_binding_with(atom_182_8,atom_182_9).
first_bound_atom(bond3847,atom_182_8).
second_bound_atom(bond3847,atom_182_9).
single_bond(bond3847).
non_stereo_bond(bond3847).
either_ring_or_chain_topology(bond3847).
unmarked(bond3847).
is_atom(atom_182_1).
atom_number(molecule182,atom_182_1,1).
atom_coordinate_x(atom_182_1,0.6651).
atom_coordinate_y(atom_182_1,-1.1573).
atom_coordinate_z(atom_182_1,0.0000).
atom_symbol(atom_182_1,c).
mass_difference(atom_182_1,0).
charge(atom_182_1,0).
atom_atom_mapping_number(atom_182_1,0).
is_atom(atom_182_2).
atom_number(molecule182,atom_182_2,2).
atom_coordinate_x(atom_182_2,1.9953).
atom_coordinate_y(atom_182_2,-1.1573).
atom_coordinate_z(atom_182_2,0.0000).
atom_symbol(atom_182_2,c).
mass_difference(atom_182_2,0).
charge(atom_182_2,0).
atom_atom_mapping_number(atom_182_2,0).
is_atom(atom_182_3).
atom_number(molecule182,atom_182_3,3).
atom_coordinate_x(atom_182_3,2.6605).
atom_coordinate_y(atom_182_3,-2.3079).
atom_coordinate_z(atom_182_3,0.0000).
atom_symbol(atom_182_3,c).
mass_difference(atom_182_3,0).
charge(atom_182_3,0).
atom_atom_mapping_number(atom_182_3,0).
is_atom(atom_182_4).
atom_number(molecule182,atom_182_4,4).
atom_coordinate_x(atom_182_4,3.9907).
atom_coordinate_y(atom_182_4,-2.3079).
atom_coordinate_z(atom_182_4,0.0000).
atom_symbol(atom_182_4,c).
mass_difference(atom_182_4,0).
charge(atom_182_4,0).
atom_atom_mapping_number(atom_182_4,0).
is_atom(atom_182_5).
atom_number(molecule182,atom_182_5,5).
atom_coordinate_x(atom_182_5,4.6558).
atom_coordinate_y(atom_182_5,-1.1573).
atom_coordinate_z(atom_182_5,0.0000).
atom_symbol(atom_182_5,c).
mass_difference(atom_182_5,0).
charge(atom_182_5,0).
atom_atom_mapping_number(atom_182_5,0).
is_atom(atom_182_6).
atom_number(molecule182,atom_182_6,6).
atom_coordinate_x(atom_182_6,5.9860).
atom_coordinate_y(atom_182_6,-1.1573).
atom_coordinate_z(atom_182_6,0.0000).
atom_symbol(atom_182_6,c).
mass_difference(atom_182_6,0).
charge(atom_182_6,0).
atom_atom_mapping_number(atom_182_6,0).
is_atom(atom_182_7).
atom_number(molecule182,atom_182_7,7).
atom_coordinate_x(atom_182_7,6.6511).
atom_coordinate_y(atom_182_7,-2.3079).
atom_coordinate_z(atom_182_7,0.0000).
atom_symbol(atom_182_7,c).
mass_difference(atom_182_7,0).
charge(atom_182_7,0).
atom_atom_mapping_number(atom_182_7,0).
is_atom(atom_182_8).
atom_number(molecule182,atom_182_8,8).
atom_coordinate_x(atom_182_8,5.9860).
atom_coordinate_y(atom_182_8,-3.4586).
atom_coordinate_z(atom_182_8,0.0000).
atom_symbol(atom_182_8,c).
mass_difference(atom_182_8,0).
charge(atom_182_8,0).
atom_atom_mapping_number(atom_182_8,0).
is_atom(atom_182_9).
atom_number(molecule182,atom_182_9,9).
atom_coordinate_x(atom_182_9,4.6558).
atom_coordinate_y(atom_182_9,-3.4586).
atom_coordinate_z(atom_182_9,0.0000).
atom_symbol(atom_182_9,c).
mass_difference(atom_182_9,0).
charge(atom_182_9,0).
atom_atom_mapping_number(atom_182_9,0).
is_atom(atom_182_10).
atom_number(molecule182,atom_182_10,10).
atom_coordinate_x(atom_182_10,0.0000).
atom_coordinate_y(atom_182_10,-2.3079).
atom_coordinate_z(atom_182_10,0.0000).
atom_symbol(atom_182_10,o).
mass_difference(atom_182_10,0).
charge(atom_182_10,0).
atom_atom_mapping_number(atom_182_10,0).
is_atom(atom_182_11).
atom_number(molecule182,atom_182_11,11).
atom_coordinate_x(atom_182_11,0.0000).
atom_coordinate_y(atom_182_11,0.0000).
atom_coordinate_z(atom_182_11,0.0000).
atom_symbol(atom_182_11,o).
mass_difference(atom_182_11,0).
charge(atom_182_11,0).
atom_atom_mapping_number(atom_182_11,0).
dsstox_rid(molecule182,22489).
dsstox_cid(molecule182,2489).
dsstox_generic_sid(molecule182,22489).
% consteb6d4a051d4f5b892d6e9e18d870567b20248bee19d9abd59c0d6937 --> 182_NCTRER_v4b
dsstox_fileid(molecule182,consteb6d4a051d4f5b892d6e9e18d870567b20248bee19d9abd59c0d6937).
structure_formula(molecule182,c9h8o2).
structure_molecularweight(molecule182,148.161).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule182,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule182,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule182,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const3d8b002e1d465bcca9bde2ad4e5d6a182a9981970a0d56b598891d90 --> cinnamic acid
testsubstance_chemicalname(molecule182,const3d8b002e1d465bcca9bde2ad4e5d6a182a9981970a0d56b598891d90).
% constc0eed332dfefff37e6ff954a512cf584eba97c4e397e5aa43ab09950 --> 621-82-9
testsubstance_casrn(molecule182,constc0eed332dfefff37e6ff954a512cf584eba97c4e397e5aa43ab09950).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule182,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule182,stereochem).
% const23dc3f6a8c5badf8f9cb776e98e642be96d9bd0bbad6f64194fcfa43 --> (2E)-3-phenylacrylic acid
structure_chemicalname_iupac(molecule182,const23dc3f6a8c5badf8f9cb776e98e642be96d9bd0bbad6f64194fcfa43).
% const385f366a16783d181943f55fe595dcaeb480677469ef7d888da1aa05 --> C(/C=C/C1C=CC=CC=1)(=O)O
structure_smiles(molecule182,const385f366a16783d181943f55fe595dcaeb480677469ef7d888da1aa05).
% const385f366a16783d181943f55fe595dcaeb480677469ef7d888da1aa05 --> C(/C=C/C1C=CC=CC=1)(=O)O
structure_parent_smiles(molecule182,const385f366a16783d181943f55fe595dcaeb480677469ef7d888da1aa05).
% conste04d198b7015579c5eca94313f5a8bf305efc856b10b73d0859bd809 --> InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/f/h10H
structure_inchi(molecule182,conste04d198b7015579c5eca94313f5a8bf305efc856b10b73d0859bd809).
% const2f05542376a2d5cc833a5ba22f52f63631673d4df4c2f51e805bfa84 --> WBYWAXJHAXSJNI-GSDNNJEGDL
structure_inchikey(molecule182,const2f05542376a2d5cc833a5ba22f52f63631673d4df4c2f51e805bfa84).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule182,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule182,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule182,rat).
chemclass_erb(molecule182,misc).
er_rba(molecule182,0).
log_er_rba(molecule182,-10000).
f1_ring(molecule182,1).
f2_aromaticring(molecule182,1).
f3_phenolicring(molecule182,0).
f4_heteroatom(molecule182,0).
f5_phenol3nphenyl(molecule182,0).
f6_otherkeyfeatures(molecule182,0).
logp(molecule182,2.07).
number_of_atoms(molecule183,8).
number_of_bonds(molecule183,8).
number_of_atom_lists(molecule183,0).
has_binding_with(atom_183_1,atom_183_2).
first_bound_atom(bond3848,atom_183_1).
second_bound_atom(bond3848,atom_183_2).
single_bond(bond3848).
non_stereo_bond(bond3848).
either_ring_or_chain_topology(bond3848).
unmarked(bond3848).
has_binding_with(atom_183_2,atom_183_3).
first_bound_atom(bond3849,atom_183_2).
second_bound_atom(bond3849,atom_183_3).
single_bond(bond3849).
non_stereo_bond(bond3849).
either_ring_or_chain_topology(bond3849).
unmarked(bond3849).
has_binding_with(atom_183_3,atom_183_4).
first_bound_atom(bond3850,atom_183_3).
second_bound_atom(bond3850,atom_183_4).
double_bond(bond3850).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3850).
either_ring_or_chain_topology(bond3850).
unmarked(bond3850).
has_binding_with(atom_183_3,atom_183_8).
first_bound_atom(bond3851,atom_183_3).
second_bound_atom(bond3851,atom_183_8).
single_bond(bond3851).
non_stereo_bond(bond3851).
either_ring_or_chain_topology(bond3851).
unmarked(bond3851).
has_binding_with(atom_183_4,atom_183_5).
first_bound_atom(bond3852,atom_183_4).
second_bound_atom(bond3852,atom_183_5).
single_bond(bond3852).
non_stereo_bond(bond3852).
either_ring_or_chain_topology(bond3852).
unmarked(bond3852).
has_binding_with(atom_183_5,atom_183_6).
first_bound_atom(bond3853,atom_183_5).
second_bound_atom(bond3853,atom_183_6).
double_bond(bond3853).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3853).
either_ring_or_chain_topology(bond3853).
unmarked(bond3853).
has_binding_with(atom_183_6,atom_183_7).
first_bound_atom(bond3854,atom_183_6).
second_bound_atom(bond3854,atom_183_7).
single_bond(bond3854).
non_stereo_bond(bond3854).
either_ring_or_chain_topology(bond3854).
unmarked(bond3854).
has_binding_with(atom_183_7,atom_183_8).
first_bound_atom(bond3855,atom_183_7).
second_bound_atom(bond3855,atom_183_8).
double_bond(bond3855).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3855).
either_ring_or_chain_topology(bond3855).
unmarked(bond3855).
is_atom(atom_183_1).
atom_number(molecule183,atom_183_1,1).
atom_coordinate_x(atom_183_1,0.0000).
atom_coordinate_y(atom_183_1,0.0000).
atom_coordinate_z(atom_183_1,0.0000).
atom_symbol(atom_183_1,o).
mass_difference(atom_183_1,0).
charge(atom_183_1,0).
atom_atom_mapping_number(atom_183_1,0).
is_atom(atom_183_2).
atom_number(molecule183,atom_183_2,2).
atom_coordinate_x(atom_183_2,0.6654).
atom_coordinate_y(atom_183_2,-1.1540).
atom_coordinate_z(atom_183_2,0.0000).
atom_symbol(atom_183_2,c).
mass_difference(atom_183_2,0).
charge(atom_183_2,0).
atom_atom_mapping_number(atom_183_2,0).
is_atom(atom_183_3).
atom_number(molecule183,atom_183_3,3).
atom_coordinate_x(atom_183_3,1.9962).
atom_coordinate_y(atom_183_3,-1.1540).
atom_coordinate_z(atom_183_3,0.0000).
atom_symbol(atom_183_3,c).
mass_difference(atom_183_3,0).
charge(atom_183_3,0).
atom_atom_mapping_number(atom_183_3,0).
is_atom(atom_183_4).
atom_number(molecule183,atom_183_4,4).
atom_coordinate_x(atom_183_4,2.6569).
atom_coordinate_y(atom_183_4,0.0000).
atom_coordinate_z(atom_183_4,0.0000).
atom_symbol(atom_183_4,c).
mass_difference(atom_183_4,0).
charge(atom_183_4,0).
atom_atom_mapping_number(atom_183_4,0).
is_atom(atom_183_5).
atom_number(molecule183,atom_183_5,5).
atom_coordinate_x(atom_183_5,3.9877).
atom_coordinate_y(atom_183_5,0.0000).
atom_coordinate_z(atom_183_5,0.0000).
atom_symbol(atom_183_5,c).
mass_difference(atom_183_5,0).
charge(atom_183_5,0).
atom_atom_mapping_number(atom_183_5,0).
is_atom(atom_183_6).
atom_number(molecule183,atom_183_6,6).
atom_coordinate_x(atom_183_6,4.6531).
atom_coordinate_y(atom_183_6,-1.1540).
atom_coordinate_z(atom_183_6,0.0000).
atom_symbol(atom_183_6,c).
mass_difference(atom_183_6,0).
charge(atom_183_6,0).
atom_atom_mapping_number(atom_183_6,0).
is_atom(atom_183_7).
atom_number(molecule183,atom_183_7,7).
atom_coordinate_x(atom_183_7,3.9877).
atom_coordinate_y(atom_183_7,-2.3033).
atom_coordinate_z(atom_183_7,0.0000).
atom_symbol(atom_183_7,c).
mass_difference(atom_183_7,0).
charge(atom_183_7,0).
atom_atom_mapping_number(atom_183_7,0).
is_atom(atom_183_8).
atom_number(molecule183,atom_183_8,8).
atom_coordinate_x(atom_183_8,2.6569).
atom_coordinate_y(atom_183_8,-2.3033).
atom_coordinate_z(atom_183_8,0.0000).
atom_symbol(atom_183_8,c).
mass_difference(atom_183_8,0).
charge(atom_183_8,0).
atom_atom_mapping_number(atom_183_8,0).
dsstox_rid(molecule183,22490).
dsstox_cid(molecule183,152).
dsstox_generic_sid(molecule183,20152).
% const0406f0a9a928336f37c4759734bcc7e9b73930a5b1686d41bf8ae0f9 --> 183_NCTRER_v4b
dsstox_fileid(molecule183,const0406f0a9a928336f37c4759734bcc7e9b73930a5b1686d41bf8ae0f9).
structure_formula(molecule183,c7h8o).
structure_molecularweight(molecule183,108.1378).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule183,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule183,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule183,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule183,benzylalcohol).
% constc21e92cf823a3be0c25f364bd1375442d6d80d2fb7ddb9ba05182b5a --> 100-51-6
testsubstance_casrn(molecule183,constc21e92cf823a3be0c25f364bd1375442d6d80d2fb7ddb9ba05182b5a).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule183,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
structure_chemicalname_iupac(molecule183,phenylmethanol).
% const5b018a980392fa29e7fe3c946e60a1f14fe475c6a6572a4eec8a1072 --> OCC1=CC=CC=C1
structure_smiles(molecule183,const5b018a980392fa29e7fe3c946e60a1f14fe475c6a6572a4eec8a1072).
% const5b018a980392fa29e7fe3c946e60a1f14fe475c6a6572a4eec8a1072 --> OCC1=CC=CC=C1
structure_parent_smiles(molecule183,const5b018a980392fa29e7fe3c946e60a1f14fe475c6a6572a4eec8a1072).
% constfd4d24093f3e250d7709f1d5aa9d35db6f920e394ce62faffcd5ccf1 --> InChI=1/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
structure_inchi(molecule183,constfd4d24093f3e250d7709f1d5aa9d35db6f920e394ce62faffcd5ccf1).
% constfb92ac4f727ab3465883f6df7a15613e554129824be26d8b510f411f --> WVDDGKGOMKODPV-UHFFFAOYAH
structure_inchikey(molecule183,constfb92ac4f727ab3465883f6df7a15613e554129824be26d8b510f411f).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule183,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule183,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule183,rat).
chemclass_erb(molecule183,misc).
er_rba(molecule183,0).
log_er_rba(molecule183,-10000).
f1_ring(molecule183,1).
f2_aromaticring(molecule183,1).
f3_phenolicring(molecule183,0).
f4_heteroatom(molecule183,0).
f5_phenol3nphenyl(molecule183,0).
f6_otherkeyfeatures(molecule183,0).
logp(molecule183,1.08).
number_of_atoms(molecule184,8).
number_of_bonds(molecule184,7).
number_of_atom_lists(molecule184,0).
has_binding_with(atom_184_1,atom_184_2).
first_bound_atom(bond3856,atom_184_1).
second_bound_atom(bond3856,atom_184_2).
single_bond(bond3856).
non_stereo_bond(bond3856).
either_ring_or_chain_topology(bond3856).
unmarked(bond3856).
has_binding_with(atom_184_2,atom_184_3).
first_bound_atom(bond3857,atom_184_2).
second_bound_atom(bond3857,atom_184_3).
single_bond(bond3857).
non_stereo_bond(bond3857).
either_ring_or_chain_topology(bond3857).
unmarked(bond3857).
has_binding_with(atom_184_3,atom_184_4).
first_bound_atom(bond3858,atom_184_3).
second_bound_atom(bond3858,atom_184_4).
single_bond(bond3858).
non_stereo_bond(bond3858).
either_ring_or_chain_topology(bond3858).
unmarked(bond3858).
has_binding_with(atom_184_4,atom_184_5).
first_bound_atom(bond3859,atom_184_4).
second_bound_atom(bond3859,atom_184_5).
single_bond(bond3859).
non_stereo_bond(bond3859).
either_ring_or_chain_topology(bond3859).
unmarked(bond3859).
has_binding_with(atom_184_5,atom_184_6).
first_bound_atom(bond3860,atom_184_5).
second_bound_atom(bond3860,atom_184_6).
single_bond(bond3860).
non_stereo_bond(bond3860).
either_ring_or_chain_topology(bond3860).
unmarked(bond3860).
has_binding_with(atom_184_6,atom_184_7).
first_bound_atom(bond3861,atom_184_6).
second_bound_atom(bond3861,atom_184_7).
single_bond(bond3861).
non_stereo_bond(bond3861).
either_ring_or_chain_topology(bond3861).
unmarked(bond3861).
has_binding_with(atom_184_7,atom_184_8).
first_bound_atom(bond3862,atom_184_7).
second_bound_atom(bond3862,atom_184_8).
double_bond(bond3862).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3862).
either_ring_or_chain_topology(bond3862).
unmarked(bond3862).
is_atom(atom_184_1).
atom_number(molecule184,atom_184_1,1).
atom_coordinate_x(atom_184_1,8.0744).
atom_coordinate_y(atom_184_1,0.0000).
atom_coordinate_z(atom_184_1,0.0000).
atom_symbol(atom_184_1,c).
mass_difference(atom_184_1,0).
charge(atom_184_1,0).
atom_atom_mapping_number(atom_184_1,0).
is_atom(atom_184_2).
atom_number(molecule184,atom_184_2,2).
atom_coordinate_x(atom_184_2,6.9197).
atom_coordinate_y(atom_184_2,-0.6621).
atom_coordinate_z(atom_184_2,0.0000).
atom_symbol(atom_184_2,c).
mass_difference(atom_184_2,0).
charge(atom_184_2,0).
atom_atom_mapping_number(atom_184_2,0).
is_atom(atom_184_3).
atom_number(molecule184,atom_184_3,3).
atom_coordinate_x(atom_184_3,5.7651).
atom_coordinate_y(atom_184_3,0.0000).
atom_coordinate_z(atom_184_3,0.0000).
atom_symbol(atom_184_3,c).
mass_difference(atom_184_3,0).
charge(atom_184_3,0).
atom_atom_mapping_number(atom_184_3,0).
is_atom(atom_184_4).
atom_number(molecule184,atom_184_4,4).
atom_coordinate_x(atom_184_4,4.6105).
atom_coordinate_y(atom_184_4,-0.6621).
atom_coordinate_z(atom_184_4,0.0000).
atom_symbol(atom_184_4,c).
mass_difference(atom_184_4,0).
charge(atom_184_4,0).
atom_atom_mapping_number(atom_184_4,0).
is_atom(atom_184_5).
atom_number(molecule184,atom_184_5,5).
atom_coordinate_x(atom_184_5,3.4639).
atom_coordinate_y(atom_184_5,0.0000).
atom_coordinate_z(atom_184_5,0.0000).
atom_symbol(atom_184_5,c).
mass_difference(atom_184_5,0).
charge(atom_184_5,0).
atom_atom_mapping_number(atom_184_5,0).
is_atom(atom_184_6).
atom_number(molecule184,atom_184_6,6).
atom_coordinate_x(atom_184_6,2.3093).
atom_coordinate_y(atom_184_6,-0.6621).
atom_coordinate_z(atom_184_6,0.0000).
atom_symbol(atom_184_6,c).
mass_difference(atom_184_6,0).
charge(atom_184_6,0).
atom_atom_mapping_number(atom_184_6,0).
is_atom(atom_184_7).
atom_number(molecule184,atom_184_7,7).
atom_coordinate_x(atom_184_7,1.1546).
atom_coordinate_y(atom_184_7,0.0000).
atom_coordinate_z(atom_184_7,0.0000).
atom_symbol(atom_184_7,c).
mass_difference(atom_184_7,0).
charge(atom_184_7,0).
atom_atom_mapping_number(atom_184_7,0).
is_atom(atom_184_8).
atom_number(molecule184,atom_184_8,8).
atom_coordinate_x(atom_184_8,0.0000).
atom_coordinate_y(atom_184_8,-0.6621).
atom_coordinate_z(atom_184_8,0.0000).
atom_symbol(atom_184_8,o).
mass_difference(atom_184_8,0).
charge(atom_184_8,0).
atom_atom_mapping_number(atom_184_8,0).
dsstox_rid(molecule184,22491).
dsstox_cid(molecule184,1597).
dsstox_generic_sid(molecule184,21597).
% constae7849f2bc590fc8951666c8ec95654eae8c9d3427b508e807f7b217 --> 184_NCTRER_v4b
dsstox_fileid(molecule184,constae7849f2bc590fc8951666c8ec95654eae8c9d3427b508e807f7b217).
structure_formula(molecule184,c7h14o).
structure_molecularweight(molecule184,114.1855).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule184,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule184,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule184,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule184,heptaldehyde).
% conste9111ecad05563d2cc0a30ad251bd633db26ed11493fdcd723167d11 --> 111-71-7
testsubstance_casrn(molecule184,conste9111ecad05563d2cc0a30ad251bd633db26ed11493fdcd723167d11).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule184,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
structure_chemicalname_iupac(molecule184,heptanal).
% const64bd1d42daf54323f017e64621797d8426366478b69cec41db236f05 --> O=CCCCCCC
structure_smiles(molecule184,const64bd1d42daf54323f017e64621797d8426366478b69cec41db236f05).
% const64bd1d42daf54323f017e64621797d8426366478b69cec41db236f05 --> O=CCCCCCC
structure_parent_smiles(molecule184,const64bd1d42daf54323f017e64621797d8426366478b69cec41db236f05).
% constc347ef5c23147185363113f85b662669a1ad323015fdcf1e411ac33b --> InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
structure_inchi(molecule184,constc347ef5c23147185363113f85b662669a1ad323015fdcf1e411ac33b).
% constbe155b15316974e399c60e5772bc5ada6f974f82f292244d1705ca0b --> FXHGMKSSBGDXIY-UHFFFAOYAJ
structure_inchikey(molecule184,constbe155b15316974e399c60e5772bc5ada6f974f82f292244d1705ca0b).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule184,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule184,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule184,rat).
chemclass_erb(molecule184,misc).
er_rba(molecule184,0).
log_er_rba(molecule184,-10000).
f1_ring(molecule184,0).
f2_aromaticring(molecule184,0).
f3_phenolicring(molecule184,0).
f4_heteroatom(molecule184,0).
f5_phenol3nphenyl(molecule184,0).
f6_otherkeyfeatures(molecule184,0).
logp(molecule184,2.29).
number_of_atoms(molecule185,7).
number_of_bonds(molecule185,6).
number_of_atom_lists(molecule185,0).
has_binding_with(atom_185_1,atom_185_2).
first_bound_atom(bond3863,atom_185_1).
second_bound_atom(bond3863,atom_185_2).
single_bond(bond3863).
non_stereo_bond(bond3863).
either_ring_or_chain_topology(bond3863).
unmarked(bond3863).
has_binding_with(atom_185_2,atom_185_3).
first_bound_atom(bond3864,atom_185_2).
second_bound_atom(bond3864,atom_185_3).
single_bond(bond3864).
non_stereo_bond(bond3864).
either_ring_or_chain_topology(bond3864).
unmarked(bond3864).
has_binding_with(atom_185_3,atom_185_4).
first_bound_atom(bond3865,atom_185_3).
second_bound_atom(bond3865,atom_185_4).
single_bond(bond3865).
non_stereo_bond(bond3865).
either_ring_or_chain_topology(bond3865).
unmarked(bond3865).
has_binding_with(atom_185_4,atom_185_5).
first_bound_atom(bond3866,atom_185_4).
second_bound_atom(bond3866,atom_185_5).
single_bond(bond3866).
non_stereo_bond(bond3866).
either_ring_or_chain_topology(bond3866).
unmarked(bond3866).
has_binding_with(atom_185_5,atom_185_6).
first_bound_atom(bond3867,atom_185_5).
second_bound_atom(bond3867,atom_185_6).
single_bond(bond3867).
non_stereo_bond(bond3867).
either_ring_or_chain_topology(bond3867).
unmarked(bond3867).
has_binding_with(atom_185_6,atom_185_7).
first_bound_atom(bond3868,atom_185_6).
second_bound_atom(bond3868,atom_185_7).
single_bond(bond3868).
non_stereo_bond(bond3868).
either_ring_or_chain_topology(bond3868).
unmarked(bond3868).
is_atom(atom_185_1).
atom_number(molecule185,atom_185_1,1).
atom_coordinate_x(atom_185_1,0.0000).
atom_coordinate_y(atom_185_1,-0.6638).
atom_coordinate_z(atom_185_1,0.0000).
atom_symbol(atom_185_1,c).
mass_difference(atom_185_1,0).
charge(atom_185_1,0).
atom_atom_mapping_number(atom_185_1,0).
is_atom(atom_185_2).
atom_number(molecule185,atom_185_2,2).
atom_coordinate_x(atom_185_2,1.1548).
atom_coordinate_y(atom_185_2,0.0000).
atom_coordinate_z(atom_185_2,0.0000).
atom_symbol(atom_185_2,c).
mass_difference(atom_185_2,0).
charge(atom_185_2,0).
atom_atom_mapping_number(atom_185_2,0).
is_atom(atom_185_3).
atom_number(molecule185,atom_185_3,3).
atom_coordinate_x(atom_185_3,2.3027).
atom_coordinate_y(atom_185_3,-0.6638).
atom_coordinate_z(atom_185_3,0.0000).
atom_symbol(atom_185_3,c).
mass_difference(atom_185_3,0).
charge(atom_185_3,0).
atom_atom_mapping_number(atom_185_3,0).
is_atom(atom_185_4).
atom_number(molecule185,atom_185_4,4).
atom_coordinate_x(atom_185_4,3.4575).
atom_coordinate_y(atom_185_4,0.0000).
atom_coordinate_z(atom_185_4,0.0000).
atom_symbol(atom_185_4,c).
mass_difference(atom_185_4,0).
charge(atom_185_4,0).
atom_atom_mapping_number(atom_185_4,0).
is_atom(atom_185_5).
atom_number(molecule185,atom_185_5,5).
atom_coordinate_x(atom_185_5,4.6122).
atom_coordinate_y(atom_185_5,-0.6638).
atom_coordinate_z(atom_185_5,0.0000).
atom_symbol(atom_185_5,c).
mass_difference(atom_185_5,0).
charge(atom_185_5,0).
atom_atom_mapping_number(atom_185_5,0).
is_atom(atom_185_6).
atom_number(molecule185,atom_185_6,6).
atom_coordinate_x(atom_185_6,5.7601).
atom_coordinate_y(atom_185_6,0.0000).
atom_coordinate_z(atom_185_6,0.0000).
atom_symbol(atom_185_6,c).
mass_difference(atom_185_6,0).
charge(atom_185_6,0).
atom_atom_mapping_number(atom_185_6,0).
is_atom(atom_185_7).
atom_number(molecule185,atom_185_7,7).
atom_coordinate_x(atom_185_7,6.9149).
atom_coordinate_y(atom_185_7,-0.6638).
atom_coordinate_z(atom_185_7,0.0000).
atom_symbol(atom_185_7,o).
mass_difference(atom_185_7,0).
charge(atom_185_7,0).
atom_atom_mapping_number(atom_185_7,0).
dsstox_rid(molecule185,22492).
dsstox_cid(molecule185,1931).
dsstox_generic_sid(molecule185,21931).
% const2fb90828c9d656d7fe76a344d532d416bc8ee7926138a74744a34775 --> 185_NCTRER_v4b
dsstox_fileid(molecule185,const2fb90828c9d656d7fe76a344d532d416bc8ee7926138a74744a34775).
structure_formula(molecule185,c6h14o).
structure_molecularweight(molecule185,102.1748).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule185,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule185,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule185,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constc6979b7ce8af943124871b4a6eb146b3e9895aed418e54caf112b204 --> hexyl alcohol
testsubstance_chemicalname(molecule185,constc6979b7ce8af943124871b4a6eb146b3e9895aed418e54caf112b204).
% const0f8bafaa441d06fbcf9c7aadbe2fc3c9ac7efa3f8244fab188121a3d --> 111-27-3
testsubstance_casrn(molecule185,const0f8bafaa441d06fbcf9c7aadbe2fc3c9ac7efa3f8244fab188121a3d).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule185,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const70d3e451f73edb5c0cb73c65904ab4ede4521fd60fa3f3ebd302fa60 --> hexan-1-ol
structure_chemicalname_iupac(molecule185,const70d3e451f73edb5c0cb73c65904ab4ede4521fd60fa3f3ebd302fa60).
structure_smiles(molecule185,cccccco).
structure_parent_smiles(molecule185,cccccco).
% const55032ee366d8b2d35c2348b761ac96764664ddd9f0fd8e3d1664a81a --> InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
structure_inchi(molecule185,const55032ee366d8b2d35c2348b761ac96764664ddd9f0fd8e3d1664a81a).
% const48cf7021daab913be0a67c8087d71c79fe962352327925e2114d59eb --> ZSIAUFGUXNUGDI-UHFFFAOYAO
structure_inchikey(molecule185,const48cf7021daab913be0a67c8087d71c79fe962352327925e2114d59eb).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule185,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule185,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule185,rat).
chemclass_erb(molecule185,misc).
er_rba(molecule185,0).
log_er_rba(molecule185,-10000).
f1_ring(molecule185,0).
f2_aromaticring(molecule185,0).
f3_phenolicring(molecule185,0).
f4_heteroatom(molecule185,0).
f5_phenol3nphenyl(molecule185,0).
f6_otherkeyfeatures(molecule185,0).
logp(molecule185,1.82).
number_of_atoms(molecule186,16).
number_of_bonds(molecule186,15).
number_of_atom_lists(molecule186,0).
has_binding_with(atom_186_1,atom_186_2).
first_bound_atom(bond3869,atom_186_1).
second_bound_atom(bond3869,atom_186_2).
single_bond(bond3869).
non_stereo_bond(bond3869).
either_ring_or_chain_topology(bond3869).
unmarked(bond3869).
has_binding_with(atom_186_1,atom_186_7).
first_bound_atom(bond3870,atom_186_1).
second_bound_atom(bond3870,atom_186_7).
double_bond(bond3870).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3870).
either_ring_or_chain_topology(bond3870).
unmarked(bond3870).
has_binding_with(atom_186_2,atom_186_8).
first_bound_atom(bond3871,atom_186_2).
second_bound_atom(bond3871,atom_186_8).
single_bond(bond3871).
non_stereo_bond(bond3871).
either_ring_or_chain_topology(bond3871).
unmarked(bond3871).
has_binding_with(atom_186_2,atom_186_12).
first_bound_atom(bond3872,atom_186_2).
second_bound_atom(bond3872,atom_186_12).
single_bond(bond3872).
non_stereo_bond(bond3872).
either_ring_or_chain_topology(bond3872).
unmarked(bond3872).
has_binding_with(atom_186_2,atom_186_16).
first_bound_atom(bond3873,atom_186_2).
second_bound_atom(bond3873,atom_186_16).
single_bond(bond3873).
non_stereo_bond(bond3873).
either_ring_or_chain_topology(bond3873).
unmarked(bond3873).
has_binding_with(atom_186_3,atom_186_6).
first_bound_atom(bond3874,atom_186_3).
second_bound_atom(bond3874,atom_186_6).
double_bond(bond3874).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3874).
either_ring_or_chain_topology(bond3874).
unmarked(bond3874).
has_binding_with(atom_186_3,atom_186_11).
first_bound_atom(bond3875,atom_186_3).
second_bound_atom(bond3875,atom_186_11).
single_bond(bond3875).
non_stereo_bond(bond3875).
either_ring_or_chain_topology(bond3875).
unmarked(bond3875).
has_binding_with(atom_186_3,atom_186_15).
first_bound_atom(bond3876,atom_186_3).
second_bound_atom(bond3876,atom_186_15).
single_bond(bond3876).
non_stereo_bond(bond3876).
either_ring_or_chain_topology(bond3876).
unmarked(bond3876).
has_binding_with(atom_186_4,atom_186_5).
first_bound_atom(bond3877,atom_186_4).
second_bound_atom(bond3877,atom_186_5).
double_bond(bond3877).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3877).
either_ring_or_chain_topology(bond3877).
unmarked(bond3877).
has_binding_with(atom_186_4,atom_186_13).
first_bound_atom(bond3878,atom_186_4).
second_bound_atom(bond3878,atom_186_13).
single_bond(bond3878).
non_stereo_bond(bond3878).
either_ring_or_chain_topology(bond3878).
unmarked(bond3878).
has_binding_with(atom_186_4,atom_186_14).
first_bound_atom(bond3879,atom_186_4).
second_bound_atom(bond3879,atom_186_14).
single_bond(bond3879).
non_stereo_bond(bond3879).
either_ring_or_chain_topology(bond3879).
unmarked(bond3879).
has_binding_with(atom_186_5,atom_186_9).
first_bound_atom(bond3880,atom_186_5).
second_bound_atom(bond3880,atom_186_9).
single_bond(bond3880).
non_stereo_bond(bond3880).
either_ring_or_chain_topology(bond3880).
unmarked(bond3880).
has_binding_with(atom_186_6,atom_186_10).
first_bound_atom(bond3881,atom_186_6).
second_bound_atom(bond3881,atom_186_10).
single_bond(bond3881).
non_stereo_bond(bond3881).
either_ring_or_chain_topology(bond3881).
unmarked(bond3881).
has_binding_with(atom_186_9,atom_186_11).
first_bound_atom(bond3882,atom_186_9).
second_bound_atom(bond3882,atom_186_11).
single_bond(bond3882).
non_stereo_bond(bond3882).
either_ring_or_chain_topology(bond3882).
unmarked(bond3882).
has_binding_with(atom_186_10,atom_186_12).
first_bound_atom(bond3883,atom_186_10).
second_bound_atom(bond3883,atom_186_12).
single_bond(bond3883).
non_stereo_bond(bond3883).
either_ring_or_chain_topology(bond3883).
unmarked(bond3883).
is_atom(atom_186_1).
atom_number(molecule186,atom_186_1,1).
atom_coordinate_x(atom_186_1,11.5129).
atom_coordinate_y(atom_186_1,-0.0127).
atom_coordinate_z(atom_186_1,0.0000).
atom_symbol(atom_186_1,c).
mass_difference(atom_186_1,0).
charge(atom_186_1,0).
atom_atom_mapping_number(atom_186_1,0).
is_atom(atom_186_2).
atom_number(molecule186,atom_186_2,2).
atom_coordinate_x(atom_186_2,10.3603).
atom_coordinate_y(atom_186_2,-0.6713).
atom_coordinate_z(atom_186_2,0.0000).
atom_symbol(atom_186_2,c).
mass_difference(atom_186_2,0).
charge(atom_186_2,0).
atom_atom_mapping_number(atom_186_2,0).
is_atom(atom_186_3).
atom_number(molecule186,atom_186_3,3).
atom_coordinate_x(atom_186_3,5.7628).
atom_coordinate_y(atom_186_3,-0.6713).
atom_coordinate_z(atom_186_3,0.0000).
atom_symbol(atom_186_3,c).
mass_difference(atom_186_3,0).
charge(atom_186_3,0).
atom_atom_mapping_number(atom_186_3,0).
is_atom(atom_186_4).
atom_number(molecule186,atom_186_4,4).
atom_coordinate_x(atom_186_4,1.1526).
atom_coordinate_y(atom_186_4,-0.6713).
atom_coordinate_z(atom_186_4,0.0000).
atom_symbol(atom_186_4,c).
mass_difference(atom_186_4,0).
charge(atom_186_4,0).
atom_atom_mapping_number(atom_186_4,0).
is_atom(atom_186_5).
atom_number(molecule186,atom_186_5,5).
atom_coordinate_x(atom_186_5,2.3051).
atom_coordinate_y(atom_186_5,-0.0127).
atom_coordinate_z(atom_186_5,0.0000).
atom_symbol(atom_186_5,c).
mass_difference(atom_186_5,0).
charge(atom_186_5,0).
atom_atom_mapping_number(atom_186_5,0).
is_atom(atom_186_6).
atom_number(molecule186,atom_186_6,6).
atom_coordinate_x(atom_186_6,6.9027).
atom_coordinate_y(atom_186_6,-0.0127).
atom_coordinate_z(atom_186_6,0.0000).
atom_symbol(atom_186_6,c).
mass_difference(atom_186_6,0).
charge(atom_186_6,0).
atom_atom_mapping_number(atom_186_6,0).
is_atom(atom_186_7).
atom_number(molecule186,atom_186_7,7).
atom_coordinate_x(atom_186_7,12.6654).
atom_coordinate_y(atom_186_7,-0.6713).
atom_coordinate_z(atom_186_7,0.0000).
atom_symbol(atom_186_7,c).
mass_difference(atom_186_7,0).
charge(atom_186_7,0).
atom_atom_mapping_number(atom_186_7,0).
is_atom(atom_186_8).
atom_number(molecule186,atom_186_8,8).
atom_coordinate_x(atom_186_8,11.5129).
atom_coordinate_y(atom_186_8,-1.3425).
atom_coordinate_z(atom_186_8,0.0000).
atom_symbol(atom_186_8,o).
mass_difference(atom_186_8,0).
charge(atom_186_8,0).
atom_atom_mapping_number(atom_186_8,0).
is_atom(atom_186_9).
atom_number(molecule186,atom_186_9,9).
atom_coordinate_x(atom_186_9,3.4577).
atom_coordinate_y(atom_186_9,-0.6713).
atom_coordinate_z(atom_186_9,0.0000).
atom_symbol(atom_186_9,c).
mass_difference(atom_186_9,0).
charge(atom_186_9,0).
atom_atom_mapping_number(atom_186_9,0).
is_atom(atom_186_10).
atom_number(molecule186,atom_186_10,10).
atom_coordinate_x(atom_186_10,8.0552).
atom_coordinate_y(atom_186_10,-0.6713).
atom_coordinate_z(atom_186_10,0.0000).
atom_symbol(atom_186_10,c).
mass_difference(atom_186_10,0).
charge(atom_186_10,0).
atom_atom_mapping_number(atom_186_10,0).
is_atom(atom_186_11).
atom_number(molecule186,atom_186_11,11).
atom_coordinate_x(atom_186_11,4.6102).
atom_coordinate_y(atom_186_11,-0.0127).
atom_coordinate_z(atom_186_11,0.0000).
atom_symbol(atom_186_11,c).
mass_difference(atom_186_11,0).
charge(atom_186_11,0).
atom_atom_mapping_number(atom_186_11,0).
is_atom(atom_186_12).
atom_number(molecule186,atom_186_12,12).
atom_coordinate_x(atom_186_12,9.2078).
atom_coordinate_y(atom_186_12,-0.0127).
atom_coordinate_z(atom_186_12,0.0000).
atom_symbol(atom_186_12,c).
mass_difference(atom_186_12,0).
charge(atom_186_12,0).
atom_atom_mapping_number(atom_186_12,0).
is_atom(atom_186_13).
atom_number(molecule186,atom_186_13,13).
atom_coordinate_x(atom_186_13,1.1526).
atom_coordinate_y(atom_186_13,-2.0138).
atom_coordinate_z(atom_186_13,0.0000).
atom_symbol(atom_186_13,c).
mass_difference(atom_186_13,0).
charge(atom_186_13,0).
atom_atom_mapping_number(atom_186_13,0).
is_atom(atom_186_14).
atom_number(molecule186,atom_186_14,14).
atom_coordinate_x(atom_186_14,0.0000).
atom_coordinate_y(atom_186_14,0.0000).
atom_coordinate_z(atom_186_14,0.0000).
atom_symbol(atom_186_14,c).
mass_difference(atom_186_14,0).
charge(atom_186_14,0).
atom_atom_mapping_number(atom_186_14,0).
is_atom(atom_186_15).
atom_number(molecule186,atom_186_15,15).
atom_coordinate_x(atom_186_15,5.7628).
atom_coordinate_y(atom_186_15,-2.0138).
atom_coordinate_z(atom_186_15,0.0000).
atom_symbol(atom_186_15,c).
mass_difference(atom_186_15,0).
charge(atom_186_15,0).
atom_atom_mapping_number(atom_186_15,0).
is_atom(atom_186_16).
atom_number(molecule186,atom_186_16,16).
atom_coordinate_x(atom_186_16,9.2078).
atom_coordinate_y(atom_186_16,-1.3425).
atom_coordinate_z(atom_186_16,0.0000).
atom_symbol(atom_186_16,c).
mass_difference(atom_186_16,0).
charge(atom_186_16,0).
atom_atom_mapping_number(atom_186_16,0).
dsstox_rid(molecule186,22493).
dsstox_cid(molecule186,2247).
dsstox_generic_sid(molecule186,22247).
% const8ee82e26010b726ddef7eefeb244d870e078d189b1b1955682359942 --> 186_NCTRER_v4b
dsstox_fileid(molecule186,const8ee82e26010b726ddef7eefeb244d870e078d189b1b1955682359942).
structure_formula(molecule186,c15h26o).
structure_molecularweight(molecule186,222.3663).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule186,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule186,parent).
% const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0 --> representative isomer in mixture
structure_shown(molecule186,const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0).
testsubstance_chemicalname(molecule186,nerolidol).
% const7f0f11cb45962a91c3b8abea538aaa0b2a9995ee291b8e837d3e0857 --> 7212-44-4
testsubstance_casrn(molecule186,const7f0f11cb45962a91c3b8abea538aaa0b2a9995ee291b8e837d3e0857).
% const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5 --> mixture or formulation
testsubstance_description(molecule186,const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5).
% const9df7269660daedb3817fa74ee67ce4d3a2845821c12cf3a4d63fd288 --> mixture of Z,E isomers structure shown E, stereochem
chemicalnote(molecule186,const9df7269660daedb3817fa74ee67ce4d3a2845821c12cf3a4d63fd288).
% const18a0e446e8fddaa41acdfe8fef8c1f431b65724d7a2fbead24dcb465 --> (6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol
structure_chemicalname_iupac(molecule186,const18a0e446e8fddaa41acdfe8fef8c1f431b65724d7a2fbead24dcb465).
% const5562592f6b9207312a6cc16a494426c21bed70795c5ca8bba561c688 --> OC(CC/C=C(C)/CC/C=C(C)\C)(C)C=C
structure_smiles(molecule186,const5562592f6b9207312a6cc16a494426c21bed70795c5ca8bba561c688).
% const5562592f6b9207312a6cc16a494426c21bed70795c5ca8bba561c688 --> OC(CC/C=C(C)/CC/C=C(C)\C)(C)C=C
structure_parent_smiles(molecule186,const5562592f6b9207312a6cc16a494426c21bed70795c5ca8bba561c688).
% const9b6a3e74d88133f8c3755f5863ea3cca6aa5ef357cda9a89f477fe06 --> InChI=1/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
structure_inchi(molecule186,const9b6a3e74d88133f8c3755f5863ea3cca6aa5ef357cda9a89f477fe06).
% const4f87046b5671b5f5572cb0b501f0cfcf802feb13c4f97348d3d5a8be --> FQTLCLSUCSAZDY-SDNWHVSQBS
structure_inchikey(molecule186,const4f87046b5671b5f5572cb0b501f0cfcf802feb13c4f97348d3d5a8be).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule186,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule186,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule186,rat).
chemclass_erb(molecule186,misc).
er_rba(molecule186,0).
log_er_rba(molecule186,-10000).
f1_ring(molecule186,0).
f2_aromaticring(molecule186,0).
f3_phenolicring(molecule186,0).
f4_heteroatom(molecule186,0).
f5_phenol3nphenyl(molecule186,0).
f6_otherkeyfeatures(molecule186,0).
logp(molecule186,5.68).
number_of_atoms(molecule187,22).
number_of_bonds(molecule187,23).
number_of_atom_lists(molecule187,0).
has_binding_with(atom_187_1,atom_187_2).
first_bound_atom(bond3884,atom_187_1).
second_bound_atom(bond3884,atom_187_2).
double_bond(bond3884).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3884).
either_ring_or_chain_topology(bond3884).
unmarked(bond3884).
has_binding_with(atom_187_1,atom_187_13).
first_bound_atom(bond3885,atom_187_1).
second_bound_atom(bond3885,atom_187_13).
single_bond(bond3885).
non_stereo_bond(bond3885).
either_ring_or_chain_topology(bond3885).
unmarked(bond3885).
has_binding_with(atom_187_1,atom_187_21).
first_bound_atom(bond3886,atom_187_1).
second_bound_atom(bond3886,atom_187_21).
single_bond(bond3886).
non_stereo_bond(bond3886).
either_ring_or_chain_topology(bond3886).
unmarked(bond3886).
has_binding_with(atom_187_2,atom_187_3).
first_bound_atom(bond3887,atom_187_2).
second_bound_atom(bond3887,atom_187_3).
single_bond(bond3887).
non_stereo_bond(bond3887).
either_ring_or_chain_topology(bond3887).
unmarked(bond3887).
has_binding_with(atom_187_2,atom_187_11).
first_bound_atom(bond3888,atom_187_2).
second_bound_atom(bond3888,atom_187_11).
single_bond(bond3888).
non_stereo_bond(bond3888).
either_ring_or_chain_topology(bond3888).
unmarked(bond3888).
has_binding_with(atom_187_3,atom_187_4).
first_bound_atom(bond3889,atom_187_3).
second_bound_atom(bond3889,atom_187_4).
double_bond(bond3889).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3889).
either_ring_or_chain_topology(bond3889).
unmarked(bond3889).
has_binding_with(atom_187_3,atom_187_8).
first_bound_atom(bond3890,atom_187_3).
second_bound_atom(bond3890,atom_187_8).
single_bond(bond3890).
non_stereo_bond(bond3890).
either_ring_or_chain_topology(bond3890).
unmarked(bond3890).
has_binding_with(atom_187_4,atom_187_5).
first_bound_atom(bond3891,atom_187_4).
second_bound_atom(bond3891,atom_187_5).
single_bond(bond3891).
non_stereo_bond(bond3891).
either_ring_or_chain_topology(bond3891).
unmarked(bond3891).
has_binding_with(atom_187_5,atom_187_6).
first_bound_atom(bond3892,atom_187_5).
second_bound_atom(bond3892,atom_187_6).
double_bond(bond3892).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3892).
either_ring_or_chain_topology(bond3892).
unmarked(bond3892).
has_binding_with(atom_187_6,atom_187_7).
first_bound_atom(bond3893,atom_187_6).
second_bound_atom(bond3893,atom_187_7).
single_bond(bond3893).
non_stereo_bond(bond3893).
either_ring_or_chain_topology(bond3893).
unmarked(bond3893).
has_binding_with(atom_187_6,atom_187_9).
first_bound_atom(bond3894,atom_187_6).
second_bound_atom(bond3894,atom_187_9).
single_bond(bond3894).
non_stereo_bond(bond3894).
either_ring_or_chain_topology(bond3894).
unmarked(bond3894).
has_binding_with(atom_187_7,atom_187_8).
first_bound_atom(bond3895,atom_187_7).
second_bound_atom(bond3895,atom_187_8).
double_bond(bond3895).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3895).
either_ring_or_chain_topology(bond3895).
unmarked(bond3895).
has_binding_with(atom_187_9,atom_187_10).
first_bound_atom(bond3896,atom_187_9).
second_bound_atom(bond3896,atom_187_10).
single_bond(bond3896).
non_stereo_bond(bond3896).
either_ring_or_chain_topology(bond3896).
unmarked(bond3896).
has_binding_with(atom_187_11,atom_187_12).
first_bound_atom(bond3897,atom_187_11).
second_bound_atom(bond3897,atom_187_12).
single_bond(bond3897).
non_stereo_bond(bond3897).
either_ring_or_chain_topology(bond3897).
unmarked(bond3897).
has_binding_with(atom_187_13,atom_187_14).
first_bound_atom(bond3898,atom_187_13).
second_bound_atom(bond3898,atom_187_14).
single_bond(bond3898).
non_stereo_bond(bond3898).
either_ring_or_chain_topology(bond3898).
unmarked(bond3898).
has_binding_with(atom_187_13,atom_187_18).
first_bound_atom(bond3899,atom_187_13).
second_bound_atom(bond3899,atom_187_18).
double_bond(bond3899).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3899).
either_ring_or_chain_topology(bond3899).
unmarked(bond3899).
has_binding_with(atom_187_14,atom_187_15).
first_bound_atom(bond3900,atom_187_14).
second_bound_atom(bond3900,atom_187_15).
double_bond(bond3900).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3900).
either_ring_or_chain_topology(bond3900).
unmarked(bond3900).
has_binding_with(atom_187_15,atom_187_16).
first_bound_atom(bond3901,atom_187_15).
second_bound_atom(bond3901,atom_187_16).
single_bond(bond3901).
non_stereo_bond(bond3901).
either_ring_or_chain_topology(bond3901).
unmarked(bond3901).
has_binding_with(atom_187_16,atom_187_17).
first_bound_atom(bond3902,atom_187_16).
second_bound_atom(bond3902,atom_187_17).
double_bond(bond3902).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3902).
either_ring_or_chain_topology(bond3902).
unmarked(bond3902).
has_binding_with(atom_187_16,atom_187_19).
first_bound_atom(bond3903,atom_187_16).
second_bound_atom(bond3903,atom_187_19).
single_bond(bond3903).
non_stereo_bond(bond3903).
either_ring_or_chain_topology(bond3903).
unmarked(bond3903).
has_binding_with(atom_187_17,atom_187_18).
first_bound_atom(bond3904,atom_187_17).
second_bound_atom(bond3904,atom_187_18).
single_bond(bond3904).
non_stereo_bond(bond3904).
either_ring_or_chain_topology(bond3904).
unmarked(bond3904).
has_binding_with(atom_187_19,atom_187_20).
first_bound_atom(bond3905,atom_187_19).
second_bound_atom(bond3905,atom_187_20).
single_bond(bond3905).
non_stereo_bond(bond3905).
either_ring_or_chain_topology(bond3905).
unmarked(bond3905).
has_binding_with(atom_187_21,atom_187_22).
first_bound_atom(bond3906,atom_187_21).
second_bound_atom(bond3906,atom_187_22).
single_bond(bond3906).
non_stereo_bond(bond3906).
either_ring_or_chain_topology(bond3906).
unmarked(bond3906).
is_atom(atom_187_1).
atom_number(molecule187,atom_187_1,1).
atom_coordinate_x(atom_187_1,6.6612).
atom_coordinate_y(atom_187_1,-3.5771).
atom_coordinate_z(atom_187_1,0.0000).
atom_symbol(atom_187_1,c).
mass_difference(atom_187_1,0).
charge(atom_187_1,0).
atom_atom_mapping_number(atom_187_1,0).
is_atom(atom_187_2).
atom_number(molecule187,atom_187_2,2).
atom_coordinate_x(atom_187_2,6.0039).
atom_coordinate_y(atom_187_2,-2.4269).
atom_coordinate_z(atom_187_2,0.0000).
atom_symbol(atom_187_2,c).
mass_difference(atom_187_2,0).
charge(atom_187_2,0).
atom_atom_mapping_number(atom_187_2,0).
is_atom(atom_187_3).
atom_number(molecule187,atom_187_3,3).
atom_coordinate_x(atom_187_3,4.6641).
atom_coordinate_y(atom_187_3,-2.4142).
atom_coordinate_z(atom_187_3,0.0000).
atom_symbol(atom_187_3,c).
mass_difference(atom_187_3,0).
charge(atom_187_3,0).
atom_atom_mapping_number(atom_187_3,0).
is_atom(atom_187_4).
atom_number(molecule187,atom_187_4,4).
atom_coordinate_x(atom_187_4,4.0068).
atom_coordinate_y(atom_187_4,-3.5771).
atom_coordinate_z(atom_187_4,0.0000).
atom_symbol(atom_187_4,c).
mass_difference(atom_187_4,0).
charge(atom_187_4,0).
atom_atom_mapping_number(atom_187_4,0).
is_atom(atom_187_5).
atom_number(molecule187,atom_187_5,5).
atom_coordinate_x(atom_187_5,2.6796).
atom_coordinate_y(atom_187_5,-3.5897).
atom_coordinate_z(atom_187_5,0.0000).
atom_symbol(atom_187_5,c).
mass_difference(atom_187_5,0).
charge(atom_187_5,0).
atom_atom_mapping_number(atom_187_5,0).
is_atom(atom_187_6).
atom_number(molecule187,atom_187_6,6).
atom_coordinate_x(atom_187_6,2.0097).
atom_coordinate_y(atom_187_6,-2.4395).
atom_coordinate_z(atom_187_6,0.0000).
atom_symbol(atom_187_6,c).
mass_difference(atom_187_6,0).
charge(atom_187_6,0).
atom_atom_mapping_number(atom_187_6,0).
is_atom(atom_187_7).
atom_number(molecule187,atom_187_7,7).
atom_coordinate_x(atom_187_7,2.6544).
atom_coordinate_y(atom_187_7,-1.2893).
atom_coordinate_z(atom_187_7,0.0000).
atom_symbol(atom_187_7,c).
mass_difference(atom_187_7,0).
charge(atom_187_7,0).
atom_atom_mapping_number(atom_187_7,0).
is_atom(atom_187_8).
atom_number(molecule187,atom_187_8,8).
atom_coordinate_x(atom_187_8,3.9816).
atom_coordinate_y(atom_187_8,-1.2766).
atom_coordinate_z(atom_187_8,0.0000).
atom_symbol(atom_187_8,c).
mass_difference(atom_187_8,0).
charge(atom_187_8,0).
atom_atom_mapping_number(atom_187_8,0).
is_atom(atom_187_9).
atom_number(molecule187,atom_187_9,9).
atom_coordinate_x(atom_187_9,0.6826).
atom_coordinate_y(atom_187_9,-2.4521).
atom_coordinate_z(atom_187_9,0.0000).
atom_symbol(atom_187_9,o).
mass_difference(atom_187_9,0).
charge(atom_187_9,0).
atom_atom_mapping_number(atom_187_9,0).
is_atom(atom_187_10).
atom_number(molecule187,atom_187_10,10).
atom_coordinate_x(atom_187_10,0.0000).
atom_coordinate_y(atom_187_10,-1.3145).
atom_coordinate_z(atom_187_10,0.0000).
atom_symbol(atom_187_10,c).
mass_difference(atom_187_10,0).
charge(atom_187_10,0).
atom_atom_mapping_number(atom_187_10,0).
is_atom(atom_187_11).
atom_number(molecule187,atom_187_11,11).
atom_coordinate_x(atom_187_11,6.4590).
atom_coordinate_y(atom_187_11,-1.1502).
atom_coordinate_z(atom_187_11,0.0000).
atom_symbol(atom_187_11,c).
mass_difference(atom_187_11,0).
charge(atom_187_11,0).
atom_atom_mapping_number(atom_187_11,0).
is_atom(atom_187_12).
atom_number(molecule187,atom_187_12,12).
atom_coordinate_x(atom_187_12,5.8017).
atom_coordinate_y(atom_187_12,0.0000).
atom_coordinate_z(atom_187_12,0.0000).
atom_symbol(atom_187_12,c).
mass_difference(atom_187_12,0).
charge(atom_187_12,0).
atom_atom_mapping_number(atom_187_12,0).
is_atom(atom_187_13).
atom_number(molecule187,atom_187_13,13).
atom_coordinate_x(atom_187_13,7.9884).
atom_coordinate_y(atom_187_13,-3.5771).
atom_coordinate_z(atom_187_13,0.0000).
atom_symbol(atom_187_13,c).
mass_difference(atom_187_13,0).
charge(atom_187_13,0).
atom_atom_mapping_number(atom_187_13,0).
is_atom(atom_187_14).
atom_number(molecule187,atom_187_14,14).
atom_coordinate_x(atom_187_14,8.6583).
atom_coordinate_y(atom_187_14,-2.4269).
atom_coordinate_z(atom_187_14,0.0000).
atom_symbol(atom_187_14,c).
mass_difference(atom_187_14,0).
charge(atom_187_14,0).
atom_atom_mapping_number(atom_187_14,0).
is_atom(atom_187_15).
atom_number(molecule187,atom_187_15,15).
atom_coordinate_x(atom_187_15,9.9855).
atom_coordinate_y(atom_187_15,-2.4395).
atom_coordinate_z(atom_187_15,0.0000).
atom_symbol(atom_187_15,c).
mass_difference(atom_187_15,0).
charge(atom_187_15,0).
atom_atom_mapping_number(atom_187_15,0).
is_atom(atom_187_16).
atom_number(molecule187,atom_187_16,16).
atom_coordinate_x(atom_187_16,10.6554).
atom_coordinate_y(atom_187_16,-3.5897).
atom_coordinate_z(atom_187_16,0.0000).
atom_symbol(atom_187_16,c).
mass_difference(atom_187_16,0).
charge(atom_187_16,0).
atom_atom_mapping_number(atom_187_16,0).
is_atom(atom_187_17).
atom_number(molecule187,atom_187_17,17).
atom_coordinate_x(atom_187_17,9.9855).
atom_coordinate_y(atom_187_17,-4.7399).
atom_coordinate_z(atom_187_17,0.0000).
atom_symbol(atom_187_17,c).
mass_difference(atom_187_17,0).
charge(atom_187_17,0).
atom_atom_mapping_number(atom_187_17,0).
is_atom(atom_187_18).
atom_number(molecule187,atom_187_18,18).
atom_coordinate_x(atom_187_18,8.6583).
atom_coordinate_y(atom_187_18,-4.7273).
atom_coordinate_z(atom_187_18,0.0000).
atom_symbol(atom_187_18,c).
mass_difference(atom_187_18,0).
charge(atom_187_18,0).
atom_atom_mapping_number(atom_187_18,0).
is_atom(atom_187_19).
atom_number(molecule187,atom_187_19,19).
atom_coordinate_x(atom_187_19,11.9826).
atom_coordinate_y(atom_187_19,-3.5897).
atom_coordinate_z(atom_187_19,0.0000).
atom_symbol(atom_187_19,o).
mass_difference(atom_187_19,0).
charge(atom_187_19,0).
atom_atom_mapping_number(atom_187_19,0).
is_atom(atom_187_20).
atom_number(molecule187,atom_187_20,20).
atom_coordinate_x(atom_187_20,12.6399).
atom_coordinate_y(atom_187_20,-4.7526).
atom_coordinate_z(atom_187_20,0.0000).
atom_symbol(atom_187_20,c).
mass_difference(atom_187_20,0).
charge(atom_187_20,0).
atom_atom_mapping_number(atom_187_20,0).
is_atom(atom_187_21).
atom_number(molecule187,atom_187_21,21).
atom_coordinate_x(atom_187_21,5.9913).
atom_coordinate_y(atom_187_21,-4.7273).
atom_coordinate_z(atom_187_21,0.0000).
atom_symbol(atom_187_21,c).
mass_difference(atom_187_21,0).
charge(atom_187_21,0).
atom_atom_mapping_number(atom_187_21,0).
is_atom(atom_187_22).
atom_number(molecule187,atom_187_22,22).
atom_coordinate_x(atom_187_22,6.6486).
atom_coordinate_y(atom_187_22,-5.8775).
atom_coordinate_z(atom_187_22,0.0000).
atom_symbol(atom_187_22,c).
mass_difference(atom_187_22,0).
charge(atom_187_22,0).
atom_atom_mapping_number(atom_187_22,0).
dsstox_rid(molecule187,22494).
dsstox_cid(molecule187,2494).
dsstox_generic_sid(molecule187,22494).
% const77987574b49d6e43f50fc4afe2af04a5c02114dc36f51430eab49da9 --> 187_NCTRER_v4b
dsstox_fileid(molecule187,const77987574b49d6e43f50fc4afe2af04a5c02114dc36f51430eab49da9).
structure_formula(molecule187,c20h24o2).
structure_molecularweight(molecule187,296.4084).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule187,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule187,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule187,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const5ac3a453ddc4cee9911bc16ad12472ace11db79d7d668456ab7f259e --> diethylstilbestrol dimethyl ether
testsubstance_chemicalname(molecule187,const5ac3a453ddc4cee9911bc16ad12472ace11db79d7d668456ab7f259e).
% const2e85d347bba402fa545e807ecfcde7962ad66283a5f959b310967ce3 --> 7773-34-4
testsubstance_casrn(molecule187,const2e85d347bba402fa545e807ecfcde7962ad66283a5f959b310967ce3).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule187,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule187,stereochem).
% const81d7e5ab14f08a51aae903d93037a73bb6c8d1d0799c7b6d3fc0a313 --> 1,1'-(3E)-hex-3-ene-3,4-diylbis(4-methoxybenzene)
structure_chemicalname_iupac(molecule187,const81d7e5ab14f08a51aae903d93037a73bb6c8d1d0799c7b6d3fc0a313).
% const8887cfe0854045f49685c9b919b74b6d40cd4b4364680eb92cf2ff6a --> C(=C(/C1=CC=C(C=C1)OC)CC)(/C2C=CC(=CC=2)OC)CC
structure_smiles(molecule187,const8887cfe0854045f49685c9b919b74b6d40cd4b4364680eb92cf2ff6a).
% const8887cfe0854045f49685c9b919b74b6d40cd4b4364680eb92cf2ff6a --> C(=C(/C1=CC=C(C=C1)OC)CC)(/C2C=CC(=CC=2)OC)CC
structure_parent_smiles(molecule187,const8887cfe0854045f49685c9b919b74b6d40cd4b4364680eb92cf2ff6a).
% consta82da90accfaacfdf9ff16adfbde60b44d1cf74f83340c9e26e081e9 --> InChI=1/C20H24O2/c1-5-19(15-7-11-17(21-3)12-8-15)20(6-2)16-9-13-18(22-4)14-10-16/h7-14H,5-6H2,1-4H3/b20-19+
structure_inchi(molecule187,consta82da90accfaacfdf9ff16adfbde60b44d1cf74f83340c9e26e081e9).
% constb34104f30ddbd9a65c7ffa8631ff9c176faba99da6dfaf681e6330b1 --> VQOAQMIKPYNCMV-FMQUCBEEBI
structure_inchikey(molecule187,constb34104f30ddbd9a65c7ffa8631ff9c176faba99da6dfaf681e6330b1).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule187,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule187,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule187,rat).
% constdf400b65458c2e8941619799100fadf1fcd0c15316af4ee19a07caad --> DES Derivatives
chemclass_erb(molecule187,constdf400b65458c2e8941619799100fadf1fcd0c15316af4ee19a07caad).
er_rba(molecule187,0.056).
log_er_rba(molecule187,-1.25).
mean_er_rba_chemclass(molecule187,2.14).
f1_ring(molecule187,1).
f2_aromaticring(molecule187,1).
f3_phenolicring(molecule187,0).
f4_heteroatom(molecule187,0).
f5_phenol3nphenyl(molecule187,0).
f6_otherkeyfeatures(molecule187,1).
logp(molecule187,6.76).
number_of_atoms(molecule188,23).
number_of_bonds(molecule188,26).
number_of_atom_lists(molecule188,0).
has_binding_with(atom_188_1,atom_188_2).
first_bound_atom(bond3907,atom_188_1).
second_bound_atom(bond3907,atom_188_2).
single_bond(bond3907).
non_stereo_bond(bond3907).
either_ring_or_chain_topology(bond3907).
unmarked(bond3907).
has_binding_with(atom_188_1,atom_188_10).
first_bound_atom(bond3908,atom_188_1).
second_bound_atom(bond3908,atom_188_10).
single_bond(bond3908).
non_stereo_bond(bond3908).
either_ring_or_chain_topology(bond3908).
unmarked(bond3908).
has_binding_with(atom_188_1,atom_188_18).
first_bound_atom(bond3909,atom_188_1).
second_bound_atom(bond3909,atom_188_18).
single_bond(bond3909).
non_stereo_bond(bond3909).
either_ring_or_chain_topology(bond3909).
unmarked(bond3909).
has_binding_with(atom_188_1,atom_188_19).
first_bound_atom(bond3910,atom_188_1).
second_bound_atom(bond3910,atom_188_19).
single_bond(bond3910).
single_bond_up_stereochemistry(bond3910).
either_ring_or_chain_topology(bond3910).
unmarked(bond3910).
has_binding_with(atom_188_2,atom_188_3).
first_bound_atom(bond3911,atom_188_2).
second_bound_atom(bond3911,atom_188_3).
single_bond(bond3911).
non_stereo_bond(bond3911).
either_ring_or_chain_topology(bond3911).
unmarked(bond3911).
has_binding_with(atom_188_2,atom_188_16).
first_bound_atom(bond3912,atom_188_2).
second_bound_atom(bond3912,atom_188_16).
single_bond(bond3912).
non_stereo_bond(bond3912).
either_ring_or_chain_topology(bond3912).
unmarked(bond3912).
has_binding_with(atom_188_2,atom_188_22).
first_bound_atom(bond3913,atom_188_2).
second_bound_atom(bond3913,atom_188_22).
single_bond(bond3913).
single_bond_down_stereochemistry(bond3913).
either_ring_or_chain_topology(bond3913).
unmarked(bond3913).
has_binding_with(atom_188_3,atom_188_4).
first_bound_atom(bond3914,atom_188_3).
second_bound_atom(bond3914,atom_188_4).
single_bond(bond3914).
non_stereo_bond(bond3914).
either_ring_or_chain_topology(bond3914).
unmarked(bond3914).
has_binding_with(atom_188_3,atom_188_8).
first_bound_atom(bond3915,atom_188_3).
second_bound_atom(bond3915,atom_188_8).
single_bond(bond3915).
non_stereo_bond(bond3915).
either_ring_or_chain_topology(bond3915).
unmarked(bond3915).
has_binding_with(atom_188_3,atom_188_20).
first_bound_atom(bond3916,atom_188_3).
second_bound_atom(bond3916,atom_188_20).
single_bond(bond3916).
single_bond_up_stereochemistry(bond3916).
either_ring_or_chain_topology(bond3916).
unmarked(bond3916).
has_binding_with(atom_188_4,atom_188_5).
first_bound_atom(bond3917,atom_188_4).
second_bound_atom(bond3917,atom_188_5).
single_bond(bond3917).
non_stereo_bond(bond3917).
either_ring_or_chain_topology(bond3917).
unmarked(bond3917).
has_binding_with(atom_188_5,atom_188_6).
first_bound_atom(bond3918,atom_188_5).
second_bound_atom(bond3918,atom_188_6).
single_bond(bond3918).
non_stereo_bond(bond3918).
either_ring_or_chain_topology(bond3918).
unmarked(bond3918).
has_binding_with(atom_188_6,atom_188_7).
first_bound_atom(bond3919,atom_188_6).
second_bound_atom(bond3919,atom_188_7).
double_bond(bond3919).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3919).
either_ring_or_chain_topology(bond3919).
unmarked(bond3919).
has_binding_with(atom_188_6,atom_188_15).
first_bound_atom(bond3920,atom_188_6).
second_bound_atom(bond3920,atom_188_15).
single_bond(bond3920).
non_stereo_bond(bond3920).
either_ring_or_chain_topology(bond3920).
unmarked(bond3920).
has_binding_with(atom_188_7,atom_188_8).
first_bound_atom(bond3921,atom_188_7).
second_bound_atom(bond3921,atom_188_8).
single_bond(bond3921).
non_stereo_bond(bond3921).
either_ring_or_chain_topology(bond3921).
unmarked(bond3921).
has_binding_with(atom_188_7,atom_188_11).
first_bound_atom(bond3922,atom_188_7).
second_bound_atom(bond3922,atom_188_11).
single_bond(bond3922).
non_stereo_bond(bond3922).
either_ring_or_chain_topology(bond3922).
unmarked(bond3922).
has_binding_with(atom_188_8,atom_188_9).
first_bound_atom(bond3923,atom_188_8).
second_bound_atom(bond3923,atom_188_9).
single_bond(bond3923).
non_stereo_bond(bond3923).
either_ring_or_chain_topology(bond3923).
unmarked(bond3923).
has_binding_with(atom_188_8,atom_188_21).
first_bound_atom(bond3924,atom_188_8).
second_bound_atom(bond3924,atom_188_21).
single_bond(bond3924).
single_bond_down_stereochemistry(bond3924).
either_ring_or_chain_topology(bond3924).
unmarked(bond3924).
has_binding_with(atom_188_9,atom_188_10).
first_bound_atom(bond3925,atom_188_9).
second_bound_atom(bond3925,atom_188_10).
single_bond(bond3925).
non_stereo_bond(bond3925).
either_ring_or_chain_topology(bond3925).
unmarked(bond3925).
has_binding_with(atom_188_11,atom_188_12).
first_bound_atom(bond3926,atom_188_11).
second_bound_atom(bond3926,atom_188_12).
double_bond(bond3926).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3926).
either_ring_or_chain_topology(bond3926).
unmarked(bond3926).
has_binding_with(atom_188_12,atom_188_13).
first_bound_atom(bond3927,atom_188_12).
second_bound_atom(bond3927,atom_188_13).
single_bond(bond3927).
non_stereo_bond(bond3927).
either_ring_or_chain_topology(bond3927).
unmarked(bond3927).
has_binding_with(atom_188_13,atom_188_14).
first_bound_atom(bond3928,atom_188_13).
second_bound_atom(bond3928,atom_188_14).
single_bond(bond3928).
non_stereo_bond(bond3928).
either_ring_or_chain_topology(bond3928).
unmarked(bond3928).
has_binding_with(atom_188_13,atom_188_15).
first_bound_atom(bond3929,atom_188_13).
second_bound_atom(bond3929,atom_188_15).
double_bond(bond3929).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3929).
either_ring_or_chain_topology(bond3929).
unmarked(bond3929).
has_binding_with(atom_188_16,atom_188_17).
first_bound_atom(bond3930,atom_188_16).
second_bound_atom(bond3930,atom_188_17).
single_bond(bond3930).
non_stereo_bond(bond3930).
either_ring_or_chain_topology(bond3930).
unmarked(bond3930).
has_binding_with(atom_188_17,atom_188_18).
first_bound_atom(bond3931,atom_188_17).
second_bound_atom(bond3931,atom_188_18).
single_bond(bond3931).
non_stereo_bond(bond3931).
either_ring_or_chain_topology(bond3931).
unmarked(bond3931).
has_binding_with(atom_188_17,atom_188_23).
first_bound_atom(bond3932,atom_188_17).
second_bound_atom(bond3932,atom_188_23).
double_bond(bond3932).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3932).
either_ring_or_chain_topology(bond3932).
unmarked(bond3932).
is_atom(atom_188_1).
atom_number(molecule188,atom_188_1,1).
atom_coordinate_x(atom_188_1,6.9600).
atom_coordinate_y(atom_188_1,-1.3940).
atom_coordinate_z(atom_188_1,0.0000).
atom_symbol(atom_188_1,c).
mass_difference(atom_188_1,0).
charge(atom_188_1,0).
atom_atom_mapping_number(atom_188_1,0).
is_atom(atom_188_2).
atom_number(molecule188,atom_188_2,2).
atom_coordinate_x(atom_188_2,6.9600).
atom_coordinate_y(atom_188_2,-2.7375).
atom_coordinate_z(atom_188_2,0.0000).
atom_symbol(atom_188_2,c).
mass_difference(atom_188_2,0).
charge(atom_188_2,0).
atom_atom_mapping_number(atom_188_2,0).
is_atom(atom_188_3).
atom_number(molecule188,atom_188_3,3).
atom_coordinate_x(atom_188_3,5.7983).
atom_coordinate_y(atom_188_3,-3.4043).
atom_coordinate_z(atom_188_3,0.0000).
atom_symbol(atom_188_3,c).
mass_difference(atom_188_3,0).
charge(atom_188_3,0).
atom_atom_mapping_number(atom_188_3,0).
is_atom(atom_188_4).
atom_number(molecule188,atom_188_4,4).
atom_coordinate_x(atom_188_4,5.7983).
atom_coordinate_y(atom_188_4,-4.7478).
atom_coordinate_z(atom_188_4,0.0000).
atom_symbol(atom_188_4,c).
mass_difference(atom_188_4,0).
charge(atom_188_4,0).
atom_atom_mapping_number(atom_188_4,0).
is_atom(atom_188_5).
atom_number(molecule188,atom_188_5,5).
atom_coordinate_x(atom_188_5,4.6366).
atom_coordinate_y(atom_188_5,-5.4145).
atom_coordinate_z(atom_188_5,0.0000).
atom_symbol(atom_188_5,c).
mass_difference(atom_188_5,0).
charge(atom_188_5,0).
atom_atom_mapping_number(atom_188_5,0).
is_atom(atom_188_6).
atom_number(molecule188,atom_188_6,6).
atom_coordinate_x(atom_188_6,3.4851).
atom_coordinate_y(atom_188_6,-4.7478).
atom_coordinate_z(atom_188_6,0.0000).
atom_symbol(atom_188_6,c).
mass_difference(atom_188_6,0).
charge(atom_188_6,0).
atom_atom_mapping_number(atom_188_6,0).
is_atom(atom_188_7).
atom_number(molecule188,atom_188_7,7).
atom_coordinate_x(atom_188_7,3.4851).
atom_coordinate_y(atom_188_7,-3.4043).
atom_coordinate_z(atom_188_7,0.0000).
atom_symbol(atom_188_7,c).
mass_difference(atom_188_7,0).
charge(atom_188_7,0).
atom_atom_mapping_number(atom_188_7,0).
is_atom(atom_188_8).
atom_number(molecule188,atom_188_8,8).
atom_coordinate_x(atom_188_8,4.6366).
atom_coordinate_y(atom_188_8,-2.7375).
atom_coordinate_z(atom_188_8,0.0000).
atom_symbol(atom_188_8,c).
mass_difference(atom_188_8,0).
charge(atom_188_8,0).
atom_atom_mapping_number(atom_188_8,0).
is_atom(atom_188_9).
atom_number(molecule188,atom_188_9,9).
atom_coordinate_x(atom_188_9,4.6366).
atom_coordinate_y(atom_188_9,-1.3940).
atom_coordinate_z(atom_188_9,0.0000).
atom_symbol(atom_188_9,c).
mass_difference(atom_188_9,0).
charge(atom_188_9,0).
atom_atom_mapping_number(atom_188_9,0).
is_atom(atom_188_10).
atom_number(molecule188,atom_188_10,10).
atom_coordinate_x(atom_188_10,5.7983).
atom_coordinate_y(atom_188_10,-0.7273).
atom_coordinate_z(atom_188_10,0.0000).
atom_symbol(atom_188_10,c).
mass_difference(atom_188_10,0).
charge(atom_188_10,0).
atom_atom_mapping_number(atom_188_10,0).
is_atom(atom_188_11).
atom_number(molecule188,atom_188_11,11).
atom_coordinate_x(atom_188_11,2.3234).
atom_coordinate_y(atom_188_11,-2.7375).
atom_coordinate_z(atom_188_11,0.0000).
atom_symbol(atom_188_11,c).
mass_difference(atom_188_11,0).
charge(atom_188_11,0).
atom_atom_mapping_number(atom_188_11,0).
is_atom(atom_188_12).
atom_number(molecule188,atom_188_12,12).
atom_coordinate_x(atom_188_12,1.1617).
atom_coordinate_y(atom_188_12,-3.4043).
atom_coordinate_z(atom_188_12,0.0000).
atom_symbol(atom_188_12,c).
mass_difference(atom_188_12,0).
charge(atom_188_12,0).
atom_atom_mapping_number(atom_188_12,0).
is_atom(atom_188_13).
atom_number(molecule188,atom_188_13,13).
atom_coordinate_x(atom_188_13,1.1617).
atom_coordinate_y(atom_188_13,-4.7478).
atom_coordinate_z(atom_188_13,0.0000).
atom_symbol(atom_188_13,c).
mass_difference(atom_188_13,0).
charge(atom_188_13,0).
atom_atom_mapping_number(atom_188_13,0).
is_atom(atom_188_14).
atom_number(molecule188,atom_188_14,14).
atom_coordinate_x(atom_188_14,0.0000).
atom_coordinate_y(atom_188_14,-5.4145).
atom_coordinate_z(atom_188_14,0.0000).
atom_symbol(atom_188_14,o).
mass_difference(atom_188_14,0).
charge(atom_188_14,0).
atom_atom_mapping_number(atom_188_14,0).
is_atom(atom_188_15).
atom_number(molecule188,atom_188_15,15).
atom_coordinate_x(atom_188_15,2.3234).
atom_coordinate_y(atom_188_15,-5.4145).
atom_coordinate_z(atom_188_15,0.0000).
atom_symbol(atom_188_15,c).
mass_difference(atom_188_15,0).
charge(atom_188_15,0).
atom_atom_mapping_number(atom_188_15,0).
is_atom(atom_188_16).
atom_number(molecule188,atom_188_16,16).
atom_coordinate_x(atom_188_16,8.2328).
atom_coordinate_y(atom_188_16,-3.1517).
atom_coordinate_z(atom_188_16,0.0000).
atom_symbol(atom_188_16,c).
mass_difference(atom_188_16,0).
charge(atom_188_16,0).
atom_atom_mapping_number(atom_188_16,0).
is_atom(atom_188_17).
atom_number(molecule188,atom_188_17,17).
atom_coordinate_x(atom_188_17,9.0208).
atom_coordinate_y(atom_188_17,-2.0607).
atom_coordinate_z(atom_188_17,0.0000).
atom_symbol(atom_188_17,c).
mass_difference(atom_188_17,0).
charge(atom_188_17,0).
atom_atom_mapping_number(atom_188_17,0).
is_atom(atom_188_18).
atom_number(molecule188,atom_188_18,18).
atom_coordinate_x(atom_188_18,8.2328).
atom_coordinate_y(atom_188_18,-0.9799).
atom_coordinate_z(atom_188_18,0.0000).
atom_symbol(atom_188_18,c).
mass_difference(atom_188_18,0).
charge(atom_188_18,0).
atom_atom_mapping_number(atom_188_18,0).
is_atom(atom_188_19).
atom_number(molecule188,atom_188_19,19).
atom_coordinate_x(atom_188_19,6.9701).
atom_coordinate_y(atom_188_19,0.0000).
atom_coordinate_z(atom_188_19,0.0000).
atom_symbol(atom_188_19,c).
mass_difference(atom_188_19,0).
charge(atom_188_19,0).
atom_atom_mapping_number(atom_188_19,0).
is_atom(atom_188_20).
atom_number(molecule188,atom_188_20,20).
atom_coordinate_x(atom_188_20,5.7983).
atom_coordinate_y(atom_188_20,-2.2022).
atom_coordinate_z(atom_188_20,0.0000).
atom_symbol(atom_188_20,h).
mass_difference(atom_188_20,0).
charge(atom_188_20,0).
atom_atom_mapping_number(atom_188_20,0).
is_atom(atom_188_21).
atom_number(molecule188,atom_188_21,21).
atom_coordinate_x(atom_188_21,4.6366).
atom_coordinate_y(atom_188_21,-4.1215).
atom_coordinate_z(atom_188_21,0.0000).
atom_symbol(atom_188_21,h).
mass_difference(atom_188_21,0).
charge(atom_188_21,0).
atom_atom_mapping_number(atom_188_21,0).
is_atom(atom_188_22).
atom_number(molecule188,atom_188_22,22).
atom_coordinate_x(atom_188_22,7.0307).
atom_coordinate_y(atom_188_22,-4.1215).
atom_coordinate_z(atom_188_22,0.0000).
atom_symbol(atom_188_22,h).
mass_difference(atom_188_22,0).
charge(atom_188_22,0).
atom_atom_mapping_number(atom_188_22,0).
is_atom(atom_188_23).
atom_number(molecule188,atom_188_23,23).
atom_coordinate_x(atom_188_23,10.1016).
atom_coordinate_y(atom_188_23,-2.0607).
atom_coordinate_z(atom_188_23,0.0000).
atom_symbol(atom_188_23,o).
mass_difference(atom_188_23,0).
charge(atom_188_23,0).
atom_atom_mapping_number(atom_188_23,0).
dsstox_rid(molecule188,22495).
dsstox_cid(molecule188,2495).
dsstox_generic_sid(molecule188,22495).
% const957fbb2916d7514ddbb7251a50baea936541f55730d988f8407dd902 --> 188_NCTRER_v4b
dsstox_fileid(molecule188,const957fbb2916d7514ddbb7251a50baea936541f55730d988f8407dd902).
structure_formula(molecule188,c18h22o2).
structure_molecularweight(molecule188,270.3706).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule188,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule188,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule188,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constbb864f4277a94680575a4b5a79f153bee3451ffb9c176d15790de7ab --> 3-hydroxy-estra-1,3,5(10)-trien-16-one
testsubstance_chemicalname(molecule188,constbb864f4277a94680575a4b5a79f153bee3451ffb9c176d15790de7ab).
% const62ed4f4603def205ac383de49f14e3623aa358b6bbf005c1bd907579 --> 3601-97-6
testsubstance_casrn(molecule188,const62ed4f4603def205ac383de49f14e3623aa358b6bbf005c1bd907579).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule188,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule188,stereochem).
% const8be3f67744ec3c793e8d9ca3e8bcbce5a4ffe23423cd7ff4f20250a4 --> 3-hydroxyestra-1,3,5(10)-trien-16-one
structure_chemicalname_iupac(molecule188,const8be3f67744ec3c793e8d9ca3e8bcbce5a4ffe23423cd7ff4f20250a4).
% constffb6ef22bd486d28353cf1298d5089d802b1502b16beb35df51f0140 --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(O)=C4)[H])(CC(C2)=O)[H])C
structure_smiles(molecule188,constffb6ef22bd486d28353cf1298d5089d802b1502b16beb35df51f0140).
% constffb6ef22bd486d28353cf1298d5089d802b1502b16beb35df51f0140 --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(O)=C4)[H])(CC(C2)=O)[H])C
structure_parent_smiles(molecule188,constffb6ef22bd486d28353cf1298d5089d802b1502b16beb35df51f0140).
% const6e0eb1e1a4389c29274071e693e3bf626bbd6508d9511ecb6a9cf894 --> InChI=1/C18H22O2/c1-18-7-6-15-14-5-3-12(19)8-11(14)2-4-16(15)17(18)9-13(20)10-18/h3,5,8,15-17,19H,2,4,6-7,9-10H2,1H3/t15-,16-,17+,18-/m1/s1
structure_inchi(molecule188,const6e0eb1e1a4389c29274071e693e3bf626bbd6508d9511ecb6a9cf894).
% const2297b93107edb1abee117f75ad5ea4ceae5082fe3e230ef17990acaf --> VUQQUDLAAJRNMK-ZJPYXAASBG
structure_inchikey(molecule188,const2297b93107edb1abee117f75ad5ea4ceae5082fe3e230ef17990acaf).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule188,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule188,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule188,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule188,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule188,0.513).
log_er_rba(molecule188,-0.29).
mean_er_rba_chemclass(molecule188,1.24).
f1_ring(molecule188,1).
f2_aromaticring(molecule188,1).
f3_phenolicring(molecule188,1).
f4_heteroatom(molecule188,0).
f5_phenol3nphenyl(molecule188,0).
f6_otherkeyfeatures(molecule188,1).
logp(molecule188,3.43).
number_of_atoms(molecule189,23).
number_of_bonds(molecule189,25).
number_of_atom_lists(molecule189,0).
has_binding_with(atom_189_1,atom_189_4).
first_bound_atom(bond3933,atom_189_1).
second_bound_atom(bond3933,atom_189_4).
single_bond(bond3933).
non_stereo_bond(bond3933).
either_ring_or_chain_topology(bond3933).
unmarked(bond3933).
has_binding_with(atom_189_1,atom_189_6).
first_bound_atom(bond3934,atom_189_1).
second_bound_atom(bond3934,atom_189_6).
single_bond(bond3934).
single_bond_down_stereochemistry(bond3934).
either_ring_or_chain_topology(bond3934).
unmarked(bond3934).
has_binding_with(atom_189_1,atom_189_8).
first_bound_atom(bond3935,atom_189_1).
second_bound_atom(bond3935,atom_189_8).
single_bond(bond3935).
non_stereo_bond(bond3935).
either_ring_or_chain_topology(bond3935).
unmarked(bond3935).
has_binding_with(atom_189_1,atom_189_18).
first_bound_atom(bond3936,atom_189_1).
second_bound_atom(bond3936,atom_189_18).
single_bond(bond3936).
non_stereo_bond(bond3936).
either_ring_or_chain_topology(bond3936).
unmarked(bond3936).
has_binding_with(atom_189_2,atom_189_4).
first_bound_atom(bond3937,atom_189_2).
second_bound_atom(bond3937,atom_189_4).
single_bond(bond3937).
non_stereo_bond(bond3937).
either_ring_or_chain_topology(bond3937).
unmarked(bond3937).
has_binding_with(atom_189_2,atom_189_10).
first_bound_atom(bond3938,atom_189_2).
second_bound_atom(bond3938,atom_189_10).
single_bond(bond3938).
non_stereo_bond(bond3938).
either_ring_or_chain_topology(bond3938).
unmarked(bond3938).
has_binding_with(atom_189_2,atom_189_3).
first_bound_atom(bond3939,atom_189_2).
second_bound_atom(bond3939,atom_189_3).
double_bond(bond3939).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3939).
either_ring_or_chain_topology(bond3939).
unmarked(bond3939).
has_binding_with(atom_189_3,atom_189_9).
first_bound_atom(bond3940,atom_189_3).
second_bound_atom(bond3940,atom_189_9).
single_bond(bond3940).
non_stereo_bond(bond3940).
either_ring_or_chain_topology(bond3940).
unmarked(bond3940).
has_binding_with(atom_189_3,atom_189_5).
first_bound_atom(bond3941,atom_189_3).
second_bound_atom(bond3941,atom_189_5).
single_bond(bond3941).
non_stereo_bond(bond3941).
either_ring_or_chain_topology(bond3941).
unmarked(bond3941).
has_binding_with(atom_189_4,atom_189_19).
first_bound_atom(bond3942,atom_189_4).
second_bound_atom(bond3942,atom_189_19).
single_bond(bond3942).
single_bond_down_stereochemistry(bond3942).
either_ring_or_chain_topology(bond3942).
unmarked(bond3942).
has_binding_with(atom_189_4,atom_189_23).
first_bound_atom(bond3943,atom_189_4).
second_bound_atom(bond3943,atom_189_23).
single_bond(bond3943).
non_stereo_bond(bond3943).
either_ring_or_chain_topology(bond3943).
unmarked(bond3943).
has_binding_with(atom_189_5,atom_189_7).
first_bound_atom(bond3944,atom_189_5).
second_bound_atom(bond3944,atom_189_7).
double_bond(bond3944).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3944).
either_ring_or_chain_topology(bond3944).
unmarked(bond3944).
has_binding_with(atom_189_5,atom_189_11).
first_bound_atom(bond3945,atom_189_5).
second_bound_atom(bond3945,atom_189_11).
single_bond(bond3945).
non_stereo_bond(bond3945).
either_ring_or_chain_topology(bond3945).
unmarked(bond3945).
has_binding_with(atom_189_6,atom_189_14).
first_bound_atom(bond3946,atom_189_6).
second_bound_atom(bond3946,atom_189_14).
double_bond(bond3946).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3946).
either_ring_or_chain_topology(bond3946).
unmarked(bond3946).
has_binding_with(atom_189_6,atom_189_16).
first_bound_atom(bond3947,atom_189_6).
second_bound_atom(bond3947,atom_189_16).
single_bond(bond3947).
non_stereo_bond(bond3947).
either_ring_or_chain_topology(bond3947).
unmarked(bond3947).
has_binding_with(atom_189_7,atom_189_13).
first_bound_atom(bond3948,atom_189_7).
second_bound_atom(bond3948,atom_189_13).
single_bond(bond3948).
non_stereo_bond(bond3948).
either_ring_or_chain_topology(bond3948).
unmarked(bond3948).
has_binding_with(atom_189_7,atom_189_12).
first_bound_atom(bond3949,atom_189_7).
second_bound_atom(bond3949,atom_189_12).
single_bond(bond3949).
non_stereo_bond(bond3949).
either_ring_or_chain_topology(bond3949).
unmarked(bond3949).
has_binding_with(atom_189_8,atom_189_9).
first_bound_atom(bond3950,atom_189_8).
second_bound_atom(bond3950,atom_189_9).
single_bond(bond3950).
non_stereo_bond(bond3950).
either_ring_or_chain_topology(bond3950).
unmarked(bond3950).
has_binding_with(atom_189_10,atom_189_12).
first_bound_atom(bond3951,atom_189_10).
second_bound_atom(bond3951,atom_189_12).
double_bond(bond3951).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3951).
either_ring_or_chain_topology(bond3951).
unmarked(bond3951).
has_binding_with(atom_189_11,atom_189_17).
first_bound_atom(bond3952,atom_189_11).
second_bound_atom(bond3952,atom_189_17).
double_bond(bond3952).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3952).
either_ring_or_chain_topology(bond3952).
unmarked(bond3952).
has_binding_with(atom_189_13,atom_189_15).
first_bound_atom(bond3953,atom_189_13).
second_bound_atom(bond3953,atom_189_15).
double_bond(bond3953).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3953).
either_ring_or_chain_topology(bond3953).
unmarked(bond3953).
has_binding_with(atom_189_15,atom_189_17).
first_bound_atom(bond3954,atom_189_15).
second_bound_atom(bond3954,atom_189_17).
single_bond(bond3954).
non_stereo_bond(bond3954).
either_ring_or_chain_topology(bond3954).
unmarked(bond3954).
has_binding_with(atom_189_15,atom_189_20).
first_bound_atom(bond3955,atom_189_15).
second_bound_atom(bond3955,atom_189_20).
single_bond(bond3955).
non_stereo_bond(bond3955).
either_ring_or_chain_topology(bond3955).
unmarked(bond3955).
has_binding_with(atom_189_19,atom_189_22).
first_bound_atom(bond3956,atom_189_19).
second_bound_atom(bond3956,atom_189_22).
single_bond(bond3956).
non_stereo_bond(bond3956).
either_ring_or_chain_topology(bond3956).
unmarked(bond3956).
has_binding_with(atom_189_20,atom_189_21).
first_bound_atom(bond3957,atom_189_20).
second_bound_atom(bond3957,atom_189_21).
single_bond(bond3957).
non_stereo_bond(bond3957).
either_ring_or_chain_topology(bond3957).
unmarked(bond3957).
is_atom(atom_189_1).
atom_number(molecule189,atom_189_1,1).
atom_coordinate_x(atom_189_1,8.1020).
atom_coordinate_y(atom_189_1,-1.3048).
atom_coordinate_z(atom_189_1,0.0000).
atom_symbol(atom_189_1,c).
mass_difference(atom_189_1,0).
charge(atom_189_1,0).
atom_atom_mapping_number(atom_189_1,0).
is_atom(atom_189_2).
atom_number(molecule189,atom_189_2,2).
atom_coordinate_x(atom_189_2,6.9388).
atom_coordinate_y(atom_189_2,-3.2974).
atom_coordinate_z(atom_189_2,0.0000).
atom_symbol(atom_189_2,c).
mass_difference(atom_189_2,0).
charge(atom_189_2,0).
atom_atom_mapping_number(atom_189_2,0).
is_atom(atom_189_3).
atom_number(molecule189,atom_189_3,3).
atom_coordinate_x(atom_189_3,5.7857).
atom_coordinate_y(atom_189_3,-2.6400).
atom_coordinate_z(atom_189_3,0.0000).
atom_symbol(atom_189_3,c).
mass_difference(atom_189_3,0).
charge(atom_189_3,0).
atom_atom_mapping_number(atom_189_3,0).
is_atom(atom_189_4).
atom_number(molecule189,atom_189_4,4).
atom_coordinate_x(atom_189_4,8.1020).
atom_coordinate_y(atom_189_4,-2.6400).
atom_coordinate_z(atom_189_4,0.0000).
atom_symbol(atom_189_4,c).
mass_difference(atom_189_4,0).
charge(atom_189_4,0).
atom_atom_mapping_number(atom_189_4,0).
is_atom(atom_189_5).
atom_number(molecule189,atom_189_5,5).
atom_coordinate_x(atom_189_5,4.6225).
atom_coordinate_y(atom_189_5,-3.2974).
atom_coordinate_z(atom_189_5,0.0000).
atom_symbol(atom_189_5,c).
mass_difference(atom_189_5,0).
charge(atom_189_5,0).
atom_atom_mapping_number(atom_189_5,0).
is_atom(atom_189_6).
atom_number(molecule189,atom_189_6,6).
atom_coordinate_x(atom_189_6,9.4574).
atom_coordinate_y(atom_189_6,-1.3048).
atom_coordinate_z(atom_189_6,0.0000).
atom_symbol(atom_189_6,c).
mass_difference(atom_189_6,0).
charge(atom_189_6,0).
atom_atom_mapping_number(atom_189_6,0).
is_atom(atom_189_7).
atom_number(molecule189,atom_189_7,7).
atom_coordinate_x(atom_189_7,4.6225).
atom_coordinate_y(atom_189_7,-4.6225).
atom_coordinate_z(atom_189_7,0.0000).
atom_symbol(atom_189_7,c).
mass_difference(atom_189_7,0).
charge(atom_189_7,0).
atom_atom_mapping_number(atom_189_7,0).
is_atom(atom_189_8).
atom_number(molecule189,atom_189_8,8).
atom_coordinate_x(atom_189_8,6.9388).
atom_coordinate_y(atom_189_8,-0.6372).
atom_coordinate_z(atom_189_8,0.0000).
atom_symbol(atom_189_8,c).
mass_difference(atom_189_8,0).
charge(atom_189_8,0).
atom_atom_mapping_number(atom_189_8,0).
is_atom(atom_189_9).
atom_number(molecule189,atom_189_9,9).
atom_coordinate_x(atom_189_9,5.7857).
atom_coordinate_y(atom_189_9,-1.3048).
atom_coordinate_z(atom_189_9,0.0000).
atom_symbol(atom_189_9,c).
mass_difference(atom_189_9,0).
charge(atom_189_9,0).
atom_atom_mapping_number(atom_189_9,0).
is_atom(atom_189_10).
atom_number(molecule189,atom_189_10,10).
atom_coordinate_x(atom_189_10,6.9388).
atom_coordinate_y(atom_189_10,-4.6225).
atom_coordinate_z(atom_189_10,0.0000).
atom_symbol(atom_189_10,c).
mass_difference(atom_189_10,0).
charge(atom_189_10,0).
atom_atom_mapping_number(atom_189_10,0).
is_atom(atom_189_11).
atom_number(molecule189,atom_189_11,11).
atom_coordinate_x(atom_189_11,3.4795).
atom_coordinate_y(atom_189_11,-2.6400).
atom_coordinate_z(atom_189_11,0.0000).
atom_symbol(atom_189_11,c).
mass_difference(atom_189_11,0).
charge(atom_189_11,0).
atom_atom_mapping_number(atom_189_11,0).
is_atom(atom_189_12).
atom_number(molecule189,atom_189_12,12).
atom_coordinate_x(atom_189_12,5.7857).
atom_coordinate_y(atom_189_12,-5.2901).
atom_coordinate_z(atom_189_12,0.0000).
atom_symbol(atom_189_12,c).
mass_difference(atom_189_12,0).
charge(atom_189_12,0).
atom_atom_mapping_number(atom_189_12,0).
is_atom(atom_189_13).
atom_number(molecule189,atom_189_13,13).
atom_coordinate_x(atom_189_13,3.4795).
atom_coordinate_y(atom_189_13,-5.2901).
atom_coordinate_z(atom_189_13,0.0000).
atom_symbol(atom_189_13,c).
mass_difference(atom_189_13,0).
charge(atom_189_13,0).
atom_atom_mapping_number(atom_189_13,0).
is_atom(atom_189_14).
atom_number(molecule189,atom_189_14,14).
atom_coordinate_x(atom_189_14,10.0946).
atom_coordinate_y(atom_189_14,-0.1416).
atom_coordinate_z(atom_189_14,0.0000).
atom_symbol(atom_189_14,o).
mass_difference(atom_189_14,0).
charge(atom_189_14,0).
atom_atom_mapping_number(atom_189_14,0).
is_atom(atom_189_15).
atom_number(molecule189,atom_189_15,15).
atom_coordinate_x(atom_189_15,2.3365).
atom_coordinate_y(atom_189_15,-4.6225).
atom_coordinate_z(atom_189_15,0.0000).
atom_symbol(atom_189_15,c).
mass_difference(atom_189_15,0).
charge(atom_189_15,0).
atom_atom_mapping_number(atom_189_15,0).
is_atom(atom_189_16).
atom_number(molecule189,atom_189_16,16).
atom_coordinate_x(atom_189_16,10.1149).
atom_coordinate_y(atom_189_16,-2.4073).
atom_coordinate_z(atom_189_16,0.0000).
atom_symbol(atom_189_16,o).
mass_difference(atom_189_16,0).
charge(atom_189_16,0).
atom_atom_mapping_number(atom_189_16,0).
is_atom(atom_189_17).
atom_number(molecule189,atom_189_17,17).
atom_coordinate_x(atom_189_17,2.3365).
atom_coordinate_y(atom_189_17,-3.2974).
atom_coordinate_z(atom_189_17,0.0000).
atom_symbol(atom_189_17,c).
mass_difference(atom_189_17,0).
charge(atom_189_17,0).
atom_atom_mapping_number(atom_189_17,0).
is_atom(atom_189_18).
atom_number(molecule189,atom_189_18,18).
atom_coordinate_x(atom_189_18,8.1020).
atom_coordinate_y(atom_189_18,0.0000).
atom_coordinate_z(atom_189_18,0.0000).
atom_symbol(atom_189_18,c).
mass_difference(atom_189_18,0).
charge(atom_189_18,0).
atom_atom_mapping_number(atom_189_18,0).
is_atom(atom_189_19).
atom_number(molecule189,atom_189_19,19).
atom_coordinate_x(atom_189_19,9.4574).
atom_coordinate_y(atom_189_19,-2.6400).
atom_coordinate_z(atom_189_19,0.0000).
atom_symbol(atom_189_19,c).
mass_difference(atom_189_19,0).
charge(atom_189_19,0).
atom_atom_mapping_number(atom_189_19,0).
is_atom(atom_189_20).
atom_number(molecule189,atom_189_20,20).
atom_coordinate_x(atom_189_20,1.1632).
atom_coordinate_y(atom_189_20,-5.3103).
atom_coordinate_z(atom_189_20,0.0000).
atom_symbol(atom_189_20,o).
mass_difference(atom_189_20,0).
charge(atom_189_20,0).
atom_atom_mapping_number(atom_189_20,0).
is_atom(atom_189_21).
atom_number(molecule189,atom_189_21,21).
atom_coordinate_x(atom_189_21,0.0000).
atom_coordinate_y(atom_189_21,-4.6225).
atom_coordinate_z(atom_189_21,0.0000).
atom_symbol(atom_189_21,c).
mass_difference(atom_189_21,0).
charge(atom_189_21,0).
atom_atom_mapping_number(atom_189_21,0).
is_atom(atom_189_22).
atom_number(molecule189,atom_189_22,22).
atom_coordinate_x(atom_189_22,10.0946).
atom_coordinate_y(atom_189_22,-3.7627).
atom_coordinate_z(atom_189_22,0.0000).
atom_symbol(atom_189_22,c).
mass_difference(atom_189_22,0).
charge(atom_189_22,0).
atom_atom_mapping_number(atom_189_22,0).
is_atom(atom_189_23).
atom_number(molecule189,atom_189_23,23).
atom_coordinate_x(atom_189_23,8.1020).
atom_coordinate_y(atom_189_23,-3.9853).
atom_coordinate_z(atom_189_23,0.0000).
atom_symbol(atom_189_23,h).
mass_difference(atom_189_23,0).
charge(atom_189_23,0).
atom_atom_mapping_number(atom_189_23,0).
dsstox_rid(molecule189,22496).
dsstox_cid(molecule189,2496).
dsstox_generic_sid(molecule189,22496).
% const7c7d130e99b04749dc570250dc72b8f1e89a403cd31feffd1304c8da --> 189_NCTRER_v4b
dsstox_fileid(molecule189,const7c7d130e99b04749dc570250dc72b8f1e89a403cd31feffd1304c8da).
structure_formula(molecule189,c19h22o3).
structure_molecularweight(molecule189,298.3762).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule189,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule189,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule189,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule189,doisynoestrol).
% const60e2d39bf7d25923076b202ce98277cf1111f5d8621cdc9201c5f884 --> 15372-34-6
testsubstance_casrn(molecule189,const60e2d39bf7d25923076b202ce98277cf1111f5d8621cdc9201c5f884).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule189,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule189,stereochem).
% constd92a6d17a7172b7394ee92ff60a928bc4c7d4747236bb5065ec6e9f3 --> (1R,2S)-1-ethyl-7-methoxy-2-methyl-1,2,3,4-tetrahydrophenanthrene-2-carboxylic acid
structure_chemicalname_iupac(molecule189,constd92a6d17a7172b7394ee92ff60a928bc4c7d4747236bb5065ec6e9f3).
% const278747c7ac3faff0f3b000bfdfbbdab882b946ae1fafab49c5d16810 --> O=[C@](O)[C@]1(C)[C@@](CC)([H])C(C=C3)=C(C2=C3C=C(OC)C=C2)CC1
structure_smiles(molecule189,const278747c7ac3faff0f3b000bfdfbbdab882b946ae1fafab49c5d16810).
% const278747c7ac3faff0f3b000bfdfbbdab882b946ae1fafab49c5d16810 --> O=[C@](O)[C@]1(C)[C@@](CC)([H])C(C=C3)=C(C2=C3C=C(OC)C=C2)CC1
structure_parent_smiles(molecule189,const278747c7ac3faff0f3b000bfdfbbdab882b946ae1fafab49c5d16810).
% const1c2d5c8acc4c12b5c2ef97fa2f2b6961a138eed3c4f7454895051045 --> InChI=1/C19H22O3/c1-4-17-16-7-5-12-11-13(22-3)6-8-14(12)15(16)9-10-19(17,2)18(20)21/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21)/t17-,19+/m1/s1/f/h20H
structure_inchi(molecule189,const1c2d5c8acc4c12b5c2ef97fa2f2b6961a138eed3c4f7454895051045).
% const2e9065a90435969087f4ed7b7e40342145b5600ce0d1df0c3659614b --> HZZSXUIUESWVSS-SUJNPAIDDJ
structure_inchikey(molecule189,const2e9065a90435969087f4ed7b7e40342145b5600ce0d1df0c3659614b).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule189,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule189,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule189,rat).
chemclass_erb(molecule189,misc).
er_rba(molecule189,0.00181).
log_er_rba(molecule189,-2.74).
f1_ring(molecule189,1).
f2_aromaticring(molecule189,1).
f3_phenolicring(molecule189,0).
f4_heteroatom(molecule189,0).
f5_phenol3nphenyl(molecule189,0).
f6_otherkeyfeatures(molecule189,1).
logp(molecule189,5.76).
% constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b --> structure modified v4b
note_nctrer(molecule189,constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b).
number_of_atoms(molecule190,21).
number_of_bonds(molecule190,22).
number_of_atom_lists(molecule190,0).
has_binding_with(atom_190_1,atom_190_2).
first_bound_atom(bond3958,atom_190_1).
second_bound_atom(bond3958,atom_190_2).
single_bond(bond3958).
non_stereo_bond(bond3958).
either_ring_or_chain_topology(bond3958).
unmarked(bond3958).
has_binding_with(atom_190_1,atom_190_13).
first_bound_atom(bond3959,atom_190_1).
second_bound_atom(bond3959,atom_190_13).
single_bond(bond3959).
non_stereo_bond(bond3959).
either_ring_or_chain_topology(bond3959).
unmarked(bond3959).
has_binding_with(atom_190_1,atom_190_20).
first_bound_atom(bond3960,atom_190_1).
second_bound_atom(bond3960,atom_190_20).
single_bond(bond3960).
non_stereo_bond(bond3960).
either_ring_or_chain_topology(bond3960).
unmarked(bond3960).
has_binding_with(atom_190_2,atom_190_3).
first_bound_atom(bond3961,atom_190_2).
second_bound_atom(bond3961,atom_190_3).
single_bond(bond3961).
non_stereo_bond(bond3961).
either_ring_or_chain_topology(bond3961).
unmarked(bond3961).
has_binding_with(atom_190_2,atom_190_11).
first_bound_atom(bond3962,atom_190_2).
second_bound_atom(bond3962,atom_190_11).
single_bond(bond3962).
non_stereo_bond(bond3962).
either_ring_or_chain_topology(bond3962).
unmarked(bond3962).
has_binding_with(atom_190_3,atom_190_4).
first_bound_atom(bond3963,atom_190_3).
second_bound_atom(bond3963,atom_190_4).
double_bond(bond3963).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3963).
either_ring_or_chain_topology(bond3963).
unmarked(bond3963).
has_binding_with(atom_190_3,atom_190_8).
first_bound_atom(bond3964,atom_190_3).
second_bound_atom(bond3964,atom_190_8).
single_bond(bond3964).
non_stereo_bond(bond3964).
either_ring_or_chain_topology(bond3964).
unmarked(bond3964).
has_binding_with(atom_190_4,atom_190_5).
first_bound_atom(bond3965,atom_190_4).
second_bound_atom(bond3965,atom_190_5).
single_bond(bond3965).
non_stereo_bond(bond3965).
either_ring_or_chain_topology(bond3965).
unmarked(bond3965).
has_binding_with(atom_190_5,atom_190_6).
first_bound_atom(bond3966,atom_190_5).
second_bound_atom(bond3966,atom_190_6).
double_bond(bond3966).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3966).
either_ring_or_chain_topology(bond3966).
unmarked(bond3966).
has_binding_with(atom_190_6,atom_190_7).
first_bound_atom(bond3967,atom_190_6).
second_bound_atom(bond3967,atom_190_7).
single_bond(bond3967).
non_stereo_bond(bond3967).
either_ring_or_chain_topology(bond3967).
unmarked(bond3967).
has_binding_with(atom_190_6,atom_190_9).
first_bound_atom(bond3968,atom_190_6).
second_bound_atom(bond3968,atom_190_9).
single_bond(bond3968).
non_stereo_bond(bond3968).
either_ring_or_chain_topology(bond3968).
unmarked(bond3968).
has_binding_with(atom_190_7,atom_190_8).
first_bound_atom(bond3969,atom_190_7).
second_bound_atom(bond3969,atom_190_8).
double_bond(bond3969).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3969).
either_ring_or_chain_topology(bond3969).
unmarked(bond3969).
has_binding_with(atom_190_9,atom_190_10).
first_bound_atom(bond3970,atom_190_9).
second_bound_atom(bond3970,atom_190_10).
single_bond(bond3970).
non_stereo_bond(bond3970).
either_ring_or_chain_topology(bond3970).
unmarked(bond3970).
has_binding_with(atom_190_11,atom_190_12).
first_bound_atom(bond3971,atom_190_11).
second_bound_atom(bond3971,atom_190_12).
single_bond(bond3971).
non_stereo_bond(bond3971).
either_ring_or_chain_topology(bond3971).
unmarked(bond3971).
has_binding_with(atom_190_13,atom_190_14).
first_bound_atom(bond3972,atom_190_13).
second_bound_atom(bond3972,atom_190_14).
single_bond(bond3972).
non_stereo_bond(bond3972).
either_ring_or_chain_topology(bond3972).
unmarked(bond3972).
has_binding_with(atom_190_13,atom_190_18).
first_bound_atom(bond3973,atom_190_13).
second_bound_atom(bond3973,atom_190_18).
double_bond(bond3973).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3973).
either_ring_or_chain_topology(bond3973).
unmarked(bond3973).
has_binding_with(atom_190_14,atom_190_15).
first_bound_atom(bond3974,atom_190_14).
second_bound_atom(bond3974,atom_190_15).
double_bond(bond3974).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3974).
either_ring_or_chain_topology(bond3974).
unmarked(bond3974).
has_binding_with(atom_190_15,atom_190_16).
first_bound_atom(bond3975,atom_190_15).
second_bound_atom(bond3975,atom_190_16).
single_bond(bond3975).
non_stereo_bond(bond3975).
either_ring_or_chain_topology(bond3975).
unmarked(bond3975).
has_binding_with(atom_190_16,atom_190_17).
first_bound_atom(bond3976,atom_190_16).
second_bound_atom(bond3976,atom_190_17).
double_bond(bond3976).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3976).
either_ring_or_chain_topology(bond3976).
unmarked(bond3976).
has_binding_with(atom_190_16,atom_190_19).
first_bound_atom(bond3977,atom_190_16).
second_bound_atom(bond3977,atom_190_19).
single_bond(bond3977).
non_stereo_bond(bond3977).
either_ring_or_chain_topology(bond3977).
unmarked(bond3977).
has_binding_with(atom_190_17,atom_190_18).
first_bound_atom(bond3978,atom_190_17).
second_bound_atom(bond3978,atom_190_18).
single_bond(bond3978).
non_stereo_bond(bond3978).
either_ring_or_chain_topology(bond3978).
unmarked(bond3978).
has_binding_with(atom_190_20,atom_190_21).
first_bound_atom(bond3979,atom_190_20).
second_bound_atom(bond3979,atom_190_21).
single_bond(bond3979).
non_stereo_bond(bond3979).
either_ring_or_chain_topology(bond3979).
unmarked(bond3979).
is_atom(atom_190_1).
atom_number(molecule190,atom_190_1,1).
atom_coordinate_x(atom_190_1,6.6503).
atom_coordinate_y(atom_190_1,-3.4567).
atom_coordinate_z(atom_190_1,0.0000).
atom_symbol(atom_190_1,c).
mass_difference(atom_190_1,0).
charge(atom_190_1,0).
atom_atom_mapping_number(atom_190_1,0).
is_atom(atom_190_2).
atom_number(molecule190,atom_190_2,2).
atom_coordinate_x(atom_190_2,5.9805).
atom_coordinate_y(atom_190_2,-2.2965).
atom_coordinate_z(atom_190_2,0.0000).
atom_symbol(atom_190_2,c).
mass_difference(atom_190_2,0).
charge(atom_190_2,0).
atom_atom_mapping_number(atom_190_2,0).
is_atom(atom_190_3).
atom_number(molecule190,atom_190_3,3).
atom_coordinate_x(atom_190_3,4.6528).
atom_coordinate_y(atom_190_3,-2.2965).
atom_coordinate_z(atom_190_3,0.0000).
atom_symbol(atom_190_3,c).
mass_difference(atom_190_3,0).
charge(atom_190_3,0).
atom_atom_mapping_number(atom_190_3,0).
is_atom(atom_190_4).
atom_number(molecule190,atom_190_4,4).
atom_coordinate_x(atom_190_4,3.9830).
atom_coordinate_y(atom_190_4,-3.4567).
atom_coordinate_z(atom_190_4,0.0000).
atom_symbol(atom_190_4,c).
mass_difference(atom_190_4,0).
charge(atom_190_4,0).
atom_atom_mapping_number(atom_190_4,0).
is_atom(atom_190_5).
atom_number(molecule190,atom_190_5,5).
atom_coordinate_x(atom_190_5,2.6553).
atom_coordinate_y(atom_190_5,-3.4567).
atom_coordinate_z(atom_190_5,0.0000).
atom_symbol(atom_190_5,c).
mass_difference(atom_190_5,0).
charge(atom_190_5,0).
atom_atom_mapping_number(atom_190_5,0).
is_atom(atom_190_6).
atom_number(molecule190,atom_190_6,6).
atom_coordinate_x(atom_190_6,1.9975).
atom_coordinate_y(atom_190_6,-2.2965).
atom_coordinate_z(atom_190_6,0.0000).
atom_symbol(atom_190_6,c).
mass_difference(atom_190_6,0).
charge(atom_190_6,0).
atom_atom_mapping_number(atom_190_6,0).
is_atom(atom_190_7).
atom_number(molecule190,atom_190_7,7).
atom_coordinate_x(atom_190_7,2.6553).
atom_coordinate_y(atom_190_7,-1.1483).
atom_coordinate_z(atom_190_7,0.0000).
atom_symbol(atom_190_7,c).
mass_difference(atom_190_7,0).
charge(atom_190_7,0).
atom_atom_mapping_number(atom_190_7,0).
is_atom(atom_190_8).
atom_number(molecule190,atom_190_8,8).
atom_coordinate_x(atom_190_8,3.9830).
atom_coordinate_y(atom_190_8,-1.1483).
atom_coordinate_z(atom_190_8,0.0000).
atom_symbol(atom_190_8,c).
mass_difference(atom_190_8,0).
charge(atom_190_8,0).
atom_atom_mapping_number(atom_190_8,0).
is_atom(atom_190_9).
atom_number(molecule190,atom_190_9,9).
atom_coordinate_x(atom_190_9,0.6698).
atom_coordinate_y(atom_190_9,-2.2965).
atom_coordinate_z(atom_190_9,0.0000).
atom_symbol(atom_190_9,o).
mass_difference(atom_190_9,0).
charge(atom_190_9,0).
atom_atom_mapping_number(atom_190_9,0).
is_atom(atom_190_10).
atom_number(molecule190,atom_190_10,10).
atom_coordinate_x(atom_190_10,0.0000).
atom_coordinate_y(atom_190_10,-1.1483).
atom_coordinate_z(atom_190_10,0.0000).
atom_symbol(atom_190_10,c).
mass_difference(atom_190_10,0).
charge(atom_190_10,0).
atom_atom_mapping_number(atom_190_10,0).
is_atom(atom_190_11).
atom_number(molecule190,atom_190_11,11).
atom_coordinate_x(atom_190_11,6.6503).
atom_coordinate_y(atom_190_11,-1.1483).
atom_coordinate_z(atom_190_11,0.0000).
atom_symbol(atom_190_11,c).
mass_difference(atom_190_11,0).
charge(atom_190_11,0).
atom_atom_mapping_number(atom_190_11,0).
is_atom(atom_190_12).
atom_number(molecule190,atom_190_12,12).
atom_coordinate_x(atom_190_12,5.9805).
atom_coordinate_y(atom_190_12,0.0000).
atom_coordinate_z(atom_190_12,0.0000).
atom_symbol(atom_190_12,c).
mass_difference(atom_190_12,0).
charge(atom_190_12,0).
atom_atom_mapping_number(atom_190_12,0).
is_atom(atom_190_13).
atom_number(molecule190,atom_190_13,13).
atom_coordinate_x(atom_190_13,7.9780).
atom_coordinate_y(atom_190_13,-3.4567).
atom_coordinate_z(atom_190_13,0.0000).
atom_symbol(atom_190_13,c).
mass_difference(atom_190_13,0).
charge(atom_190_13,0).
atom_atom_mapping_number(atom_190_13,0).
is_atom(atom_190_14).
atom_number(molecule190,atom_190_14,14).
atom_coordinate_x(atom_190_14,8.6358).
atom_coordinate_y(atom_190_14,-2.2965).
atom_coordinate_z(atom_190_14,0.0000).
atom_symbol(atom_190_14,c).
mass_difference(atom_190_14,0).
charge(atom_190_14,0).
atom_atom_mapping_number(atom_190_14,0).
is_atom(atom_190_15).
atom_number(molecule190,atom_190_15,15).
atom_coordinate_x(atom_190_15,9.9635).
atom_coordinate_y(atom_190_15,-2.2965).
atom_coordinate_z(atom_190_15,0.0000).
atom_symbol(atom_190_15,c).
mass_difference(atom_190_15,0).
charge(atom_190_15,0).
atom_atom_mapping_number(atom_190_15,0).
is_atom(atom_190_16).
atom_number(molecule190,atom_190_16,16).
atom_coordinate_x(atom_190_16,10.6333).
atom_coordinate_y(atom_190_16,-3.4567).
atom_coordinate_z(atom_190_16,0.0000).
atom_symbol(atom_190_16,c).
mass_difference(atom_190_16,0).
charge(atom_190_16,0).
atom_atom_mapping_number(atom_190_16,0).
is_atom(atom_190_17).
atom_number(molecule190,atom_190_17,17).
atom_coordinate_x(atom_190_17,9.9635).
atom_coordinate_y(atom_190_17,-4.6050).
atom_coordinate_z(atom_190_17,0.0000).
atom_symbol(atom_190_17,c).
mass_difference(atom_190_17,0).
charge(atom_190_17,0).
atom_atom_mapping_number(atom_190_17,0).
is_atom(atom_190_18).
atom_number(molecule190,atom_190_18,18).
atom_coordinate_x(atom_190_18,8.6358).
atom_coordinate_y(atom_190_18,-4.6050).
atom_coordinate_z(atom_190_18,0.0000).
atom_symbol(atom_190_18,c).
mass_difference(atom_190_18,0).
charge(atom_190_18,0).
atom_atom_mapping_number(atom_190_18,0).
is_atom(atom_190_19).
atom_number(molecule190,atom_190_19,19).
atom_coordinate_x(atom_190_19,11.9610).
atom_coordinate_y(atom_190_19,-3.4567).
atom_coordinate_z(atom_190_19,0.0000).
atom_symbol(atom_190_19,o).
mass_difference(atom_190_19,0).
charge(atom_190_19,0).
atom_atom_mapping_number(atom_190_19,0).
is_atom(atom_190_20).
atom_number(molecule190,atom_190_20,20).
atom_coordinate_x(atom_190_20,5.9805).
atom_coordinate_y(atom_190_20,-4.6050).
atom_coordinate_z(atom_190_20,0.0000).
atom_symbol(atom_190_20,c).
mass_difference(atom_190_20,0).
charge(atom_190_20,0).
atom_atom_mapping_number(atom_190_20,0).
is_atom(atom_190_21).
atom_number(molecule190,atom_190_21,21).
atom_coordinate_x(atom_190_21,6.6503).
atom_coordinate_y(atom_190_21,-5.7532).
atom_coordinate_z(atom_190_21,0.0000).
atom_symbol(atom_190_21,c).
mass_difference(atom_190_21,0).
charge(atom_190_21,0).
atom_atom_mapping_number(atom_190_21,0).
dsstox_rid(molecule190,22497).
dsstox_cid(molecule190,2497).
dsstox_generic_sid(molecule190,22497).
% constaa02c43aed98020f45c2363c0e8179ab2d7b789614970a50e491130c --> 190_NCTRER_v4b
dsstox_fileid(molecule190,constaa02c43aed98020f45c2363c0e8179ab2d7b789614970a50e491130c).
structure_formula(molecule190,c19h24o2).
structure_molecularweight(molecule190,284.3927).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule190,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule190,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule190,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const7f7705c91c22f1a1fbefef8032a13d2fa762eb7978d5ea915181a667 --> mono-methylether hexestrol
testsubstance_chemicalname(molecule190,const7f7705c91c22f1a1fbefef8032a13d2fa762eb7978d5ea915181a667).
% const8bde39f9f286fc7f01256d6d456f0eb329535885e22836f28308109b --> 13026-26-1
testsubstance_casrn(molecule190,const8bde39f9f286fc7f01256d6d456f0eb329535885e22836f28308109b).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule190,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% conste6130c15edc894e842f358beb4a7c33b33066347640149517ecde98e --> 4-[1-ethyl-2-(4-methoxyphenyl)butyl]phenol
structure_chemicalname_iupac(molecule190,conste6130c15edc894e842f358beb4a7c33b33066347640149517ecde98e).
% const1d88cb02b8c78224451dee8cb76b4e1bc516451acfa6d06287785eec --> C(C(C1=CC=C(C=C1)OC)CC)(C2C=CC(=CC=2)O)CC
structure_smiles(molecule190,const1d88cb02b8c78224451dee8cb76b4e1bc516451acfa6d06287785eec).
% const1d88cb02b8c78224451dee8cb76b4e1bc516451acfa6d06287785eec --> C(C(C1=CC=C(C=C1)OC)CC)(C2C=CC(=CC=2)O)CC
structure_parent_smiles(molecule190,const1d88cb02b8c78224451dee8cb76b4e1bc516451acfa6d06287785eec).
% const360fa7f1a3357af7d14f7a096515a0797bebc9c459374a5fd556eb7d --> InChI=1/C19H24O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,18-20H,4-5H2,1-3H3
structure_inchi(molecule190,const360fa7f1a3357af7d14f7a096515a0797bebc9c459374a5fd556eb7d).
% constb5630e35b2603cddf9d05cf2eeb844c7145f412dd85b661be574589e --> ITRDPYNINWIWLM-UHFFFAOYAO
structure_inchikey(molecule190,constb5630e35b2603cddf9d05cf2eeb844c7145f412dd85b661be574589e).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule190,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule190,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule190,rat).
% const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740 --> DES Hexestrol derivatives
chemclass_erb(molecule190,const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740).
er_rba(molecule190,9.33).
log_er_rba(molecule190,0.97).
mean_er_rba_chemclass(molecule190,2.14).
f1_ring(molecule190,1).
f2_aromaticring(molecule190,1).
f3_phenolicring(molecule190,1).
f4_heteroatom(molecule190,0).
f5_phenol3nphenyl(molecule190,1).
f6_otherkeyfeatures(molecule190,0).
logp(molecule190,6.16).
number_of_atoms(molecule191,22).
number_of_bonds(molecule191,25).
number_of_atom_lists(molecule191,0).
has_binding_with(atom_191_1,atom_191_2).
first_bound_atom(bond3980,atom_191_1).
second_bound_atom(bond3980,atom_191_2).
single_bond(bond3980).
non_stereo_bond(bond3980).
either_ring_or_chain_topology(bond3980).
unmarked(bond3980).
has_binding_with(atom_191_1,atom_191_10).
first_bound_atom(bond3981,atom_191_1).
second_bound_atom(bond3981,atom_191_10).
single_bond(bond3981).
non_stereo_bond(bond3981).
either_ring_or_chain_topology(bond3981).
unmarked(bond3981).
has_binding_with(atom_191_1,atom_191_17).
first_bound_atom(bond3982,atom_191_1).
second_bound_atom(bond3982,atom_191_17).
single_bond(bond3982).
non_stereo_bond(bond3982).
either_ring_or_chain_topology(bond3982).
unmarked(bond3982).
has_binding_with(atom_191_1,atom_191_18).
first_bound_atom(bond3983,atom_191_1).
second_bound_atom(bond3983,atom_191_18).
single_bond(bond3983).
single_bond_up_stereochemistry(bond3983).
either_ring_or_chain_topology(bond3983).
unmarked(bond3983).
has_binding_with(atom_191_2,atom_191_3).
first_bound_atom(bond3984,atom_191_2).
second_bound_atom(bond3984,atom_191_3).
single_bond(bond3984).
non_stereo_bond(bond3984).
either_ring_or_chain_topology(bond3984).
unmarked(bond3984).
has_binding_with(atom_191_2,atom_191_15).
first_bound_atom(bond3985,atom_191_2).
second_bound_atom(bond3985,atom_191_15).
single_bond(bond3985).
non_stereo_bond(bond3985).
either_ring_or_chain_topology(bond3985).
unmarked(bond3985).
has_binding_with(atom_191_2,atom_191_21).
first_bound_atom(bond3986,atom_191_2).
second_bound_atom(bond3986,atom_191_21).
single_bond(bond3986).
single_bond_down_stereochemistry(bond3986).
either_ring_or_chain_topology(bond3986).
unmarked(bond3986).
has_binding_with(atom_191_3,atom_191_4).
first_bound_atom(bond3987,atom_191_3).
second_bound_atom(bond3987,atom_191_4).
single_bond(bond3987).
non_stereo_bond(bond3987).
either_ring_or_chain_topology(bond3987).
unmarked(bond3987).
has_binding_with(atom_191_3,atom_191_8).
first_bound_atom(bond3988,atom_191_3).
second_bound_atom(bond3988,atom_191_8).
single_bond(bond3988).
non_stereo_bond(bond3988).
either_ring_or_chain_topology(bond3988).
unmarked(bond3988).
has_binding_with(atom_191_3,atom_191_19).
first_bound_atom(bond3989,atom_191_3).
second_bound_atom(bond3989,atom_191_19).
single_bond(bond3989).
single_bond_up_stereochemistry(bond3989).
either_ring_or_chain_topology(bond3989).
unmarked(bond3989).
has_binding_with(atom_191_4,atom_191_5).
first_bound_atom(bond3990,atom_191_4).
second_bound_atom(bond3990,atom_191_5).
single_bond(bond3990).
non_stereo_bond(bond3990).
either_ring_or_chain_topology(bond3990).
unmarked(bond3990).
has_binding_with(atom_191_5,atom_191_6).
first_bound_atom(bond3991,atom_191_5).
second_bound_atom(bond3991,atom_191_6).
single_bond(bond3991).
non_stereo_bond(bond3991).
either_ring_or_chain_topology(bond3991).
unmarked(bond3991).
has_binding_with(atom_191_6,atom_191_7).
first_bound_atom(bond3992,atom_191_6).
second_bound_atom(bond3992,atom_191_7).
double_bond(bond3992).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3992).
either_ring_or_chain_topology(bond3992).
unmarked(bond3992).
has_binding_with(atom_191_6,atom_191_14).
first_bound_atom(bond3993,atom_191_6).
second_bound_atom(bond3993,atom_191_14).
single_bond(bond3993).
non_stereo_bond(bond3993).
either_ring_or_chain_topology(bond3993).
unmarked(bond3993).
has_binding_with(atom_191_7,atom_191_8).
first_bound_atom(bond3994,atom_191_7).
second_bound_atom(bond3994,atom_191_8).
single_bond(bond3994).
non_stereo_bond(bond3994).
either_ring_or_chain_topology(bond3994).
unmarked(bond3994).
has_binding_with(atom_191_7,atom_191_11).
first_bound_atom(bond3995,atom_191_7).
second_bound_atom(bond3995,atom_191_11).
single_bond(bond3995).
non_stereo_bond(bond3995).
either_ring_or_chain_topology(bond3995).
unmarked(bond3995).
has_binding_with(atom_191_8,atom_191_9).
first_bound_atom(bond3996,atom_191_8).
second_bound_atom(bond3996,atom_191_9).
single_bond(bond3996).
non_stereo_bond(bond3996).
either_ring_or_chain_topology(bond3996).
unmarked(bond3996).
has_binding_with(atom_191_8,atom_191_20).
first_bound_atom(bond3997,atom_191_8).
second_bound_atom(bond3997,atom_191_20).
single_bond(bond3997).
single_bond_down_stereochemistry(bond3997).
either_ring_or_chain_topology(bond3997).
unmarked(bond3997).
has_binding_with(atom_191_9,atom_191_10).
first_bound_atom(bond3998,atom_191_9).
second_bound_atom(bond3998,atom_191_10).
single_bond(bond3998).
non_stereo_bond(bond3998).
either_ring_or_chain_topology(bond3998).
unmarked(bond3998).
has_binding_with(atom_191_11,atom_191_12).
first_bound_atom(bond3999,atom_191_11).
second_bound_atom(bond3999,atom_191_12).
double_bond(bond3999).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond3999).
either_ring_or_chain_topology(bond3999).
unmarked(bond3999).
has_binding_with(atom_191_12,atom_191_13).
first_bound_atom(bond4000,atom_191_12).
second_bound_atom(bond4000,atom_191_13).
single_bond(bond4000).
non_stereo_bond(bond4000).
either_ring_or_chain_topology(bond4000).
unmarked(bond4000).
has_binding_with(atom_191_13,atom_191_14).
first_bound_atom(bond4001,atom_191_13).
second_bound_atom(bond4001,atom_191_14).
double_bond(bond4001).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4001).
either_ring_or_chain_topology(bond4001).
unmarked(bond4001).
has_binding_with(atom_191_15,atom_191_16).
first_bound_atom(bond4002,atom_191_15).
second_bound_atom(bond4002,atom_191_16).
single_bond(bond4002).
non_stereo_bond(bond4002).
either_ring_or_chain_topology(bond4002).
unmarked(bond4002).
has_binding_with(atom_191_16,atom_191_17).
first_bound_atom(bond4003,atom_191_16).
second_bound_atom(bond4003,atom_191_17).
single_bond(bond4003).
non_stereo_bond(bond4003).
either_ring_or_chain_topology(bond4003).
unmarked(bond4003).
has_binding_with(atom_191_17,atom_191_22).
first_bound_atom(bond4004,atom_191_17).
second_bound_atom(bond4004,atom_191_22).
double_bond(bond4004).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4004).
either_ring_or_chain_topology(bond4004).
unmarked(bond4004).
is_atom(atom_191_1).
atom_number(molecule191,atom_191_1,1).
atom_coordinate_x(atom_191_1,5.7819).
atom_coordinate_y(atom_191_1,-1.5277).
atom_coordinate_z(atom_191_1,0.0000).
atom_symbol(atom_191_1,c).
mass_difference(atom_191_1,0).
charge(atom_191_1,0).
atom_atom_mapping_number(atom_191_1,0).
is_atom(atom_191_2).
atom_number(molecule191,atom_191_2,2).
atom_coordinate_x(atom_191_2,5.7819).
atom_coordinate_y(atom_191_2,-2.8596).
atom_coordinate_z(atom_191_2,0.0000).
atom_symbol(atom_191_2,c).
mass_difference(atom_191_2,0).
charge(atom_191_2,0).
atom_atom_mapping_number(atom_191_2,0).
is_atom(atom_191_3).
atom_number(molecule191,atom_191_3,3).
atom_coordinate_x(atom_191_3,4.6224).
atom_coordinate_y(atom_191_3,-3.5256).
atom_coordinate_z(atom_191_3,0.0000).
atom_symbol(atom_191_3,c).
mass_difference(atom_191_3,0).
charge(atom_191_3,0).
atom_atom_mapping_number(atom_191_3,0).
is_atom(atom_191_4).
atom_number(molecule191,atom_191_4,4).
atom_coordinate_x(atom_191_4,4.6224).
atom_coordinate_y(atom_191_4,-4.8653).
atom_coordinate_z(atom_191_4,0.0000).
atom_symbol(atom_191_4,c).
mass_difference(atom_191_4,0).
charge(atom_191_4,0).
atom_atom_mapping_number(atom_191_4,0).
is_atom(atom_191_5).
atom_number(molecule191,atom_191_5,5).
atom_coordinate_x(atom_191_5,3.4707).
atom_coordinate_y(atom_191_5,-5.5312).
atom_coordinate_z(atom_191_5,0.0000).
atom_symbol(atom_191_5,c).
mass_difference(atom_191_5,0).
charge(atom_191_5,0).
atom_atom_mapping_number(atom_191_5,0).
is_atom(atom_191_6).
atom_number(molecule191,atom_191_6,6).
atom_coordinate_x(atom_191_6,2.3112).
atom_coordinate_y(atom_191_6,-4.8653).
atom_coordinate_z(atom_191_6,0.0000).
atom_symbol(atom_191_6,c).
mass_difference(atom_191_6,0).
charge(atom_191_6,0).
atom_atom_mapping_number(atom_191_6,0).
is_atom(atom_191_7).
atom_number(molecule191,atom_191_7,7).
atom_coordinate_x(atom_191_7,2.3112).
atom_coordinate_y(atom_191_7,-3.5256).
atom_coordinate_z(atom_191_7,0.0000).
atom_symbol(atom_191_7,c).
mass_difference(atom_191_7,0).
charge(atom_191_7,0).
atom_atom_mapping_number(atom_191_7,0).
is_atom(atom_191_8).
atom_number(molecule191,atom_191_8,8).
atom_coordinate_x(atom_191_8,3.4707).
atom_coordinate_y(atom_191_8,-2.8596).
atom_coordinate_z(atom_191_8,0.0000).
atom_symbol(atom_191_8,c).
mass_difference(atom_191_8,0).
charge(atom_191_8,0).
atom_atom_mapping_number(atom_191_8,0).
is_atom(atom_191_9).
atom_number(molecule191,atom_191_9,9).
atom_coordinate_x(atom_191_9,3.4707).
atom_coordinate_y(atom_191_9,-1.5277).
atom_coordinate_z(atom_191_9,0.0000).
atom_symbol(atom_191_9,c).
mass_difference(atom_191_9,0).
charge(atom_191_9,0).
atom_atom_mapping_number(atom_191_9,0).
is_atom(atom_191_10).
atom_number(molecule191,atom_191_10,10).
atom_coordinate_x(atom_191_10,4.6224).
atom_coordinate_y(atom_191_10,-0.8618).
atom_coordinate_z(atom_191_10,0.0000).
atom_symbol(atom_191_10,c).
mass_difference(atom_191_10,0).
charge(atom_191_10,0).
atom_atom_mapping_number(atom_191_10,0).
is_atom(atom_191_11).
atom_number(molecule191,atom_191_11,11).
atom_coordinate_x(atom_191_11,1.1595).
atom_coordinate_y(atom_191_11,-2.8596).
atom_coordinate_z(atom_191_11,0.0000).
atom_symbol(atom_191_11,c).
mass_difference(atom_191_11,0).
charge(atom_191_11,0).
atom_atom_mapping_number(atom_191_11,0).
is_atom(atom_191_12).
atom_number(molecule191,atom_191_12,12).
atom_coordinate_x(atom_191_12,0.0000).
atom_coordinate_y(atom_191_12,-3.5256).
atom_coordinate_z(atom_191_12,0.0000).
atom_symbol(atom_191_12,c).
mass_difference(atom_191_12,0).
charge(atom_191_12,0).
atom_atom_mapping_number(atom_191_12,0).
is_atom(atom_191_13).
atom_number(molecule191,atom_191_13,13).
atom_coordinate_x(atom_191_13,0.0000).
atom_coordinate_y(atom_191_13,-4.8653).
atom_coordinate_z(atom_191_13,0.0000).
atom_symbol(atom_191_13,c).
mass_difference(atom_191_13,0).
charge(atom_191_13,0).
atom_atom_mapping_number(atom_191_13,0).
is_atom(atom_191_14).
atom_number(molecule191,atom_191_14,14).
atom_coordinate_x(atom_191_14,1.1595).
atom_coordinate_y(atom_191_14,-5.5312).
atom_coordinate_z(atom_191_14,0.0000).
atom_symbol(atom_191_14,c).
mass_difference(atom_191_14,0).
charge(atom_191_14,0).
atom_atom_mapping_number(atom_191_14,0).
is_atom(atom_191_15).
atom_number(molecule191,atom_191_15,15).
atom_coordinate_x(atom_191_15,7.0511).
atom_coordinate_y(atom_191_15,-3.2749).
atom_coordinate_z(atom_191_15,0.0000).
atom_symbol(atom_191_15,c).
mass_difference(atom_191_15,0).
charge(atom_191_15,0).
atom_atom_mapping_number(atom_191_15,0).
is_atom(atom_191_16).
atom_number(molecule191,atom_191_16,16).
atom_coordinate_x(atom_191_16,7.8346).
atom_coordinate_y(atom_191_16,-2.1937).
atom_coordinate_z(atom_191_16,0.0000).
atom_symbol(atom_191_16,c).
mass_difference(atom_191_16,0).
charge(atom_191_16,0).
atom_atom_mapping_number(atom_191_16,0).
is_atom(atom_191_17).
atom_number(molecule191,atom_191_17,17).
atom_coordinate_x(atom_191_17,7.0511).
atom_coordinate_y(atom_191_17,-1.1125).
atom_coordinate_z(atom_191_17,0.0000).
atom_symbol(atom_191_17,c).
mass_difference(atom_191_17,0).
charge(atom_191_17,0).
atom_atom_mapping_number(atom_191_17,0).
is_atom(atom_191_18).
atom_number(molecule191,atom_191_18,18).
atom_coordinate_x(atom_191_18,5.7898).
atom_coordinate_y(atom_191_18,-0.1332).
atom_coordinate_z(atom_191_18,0.0000).
atom_symbol(atom_191_18,c).
mass_difference(atom_191_18,0).
charge(atom_191_18,0).
atom_atom_mapping_number(atom_191_18,0).
is_atom(atom_191_19).
atom_number(molecule191,atom_191_19,19).
atom_coordinate_x(atom_191_19,4.6224).
atom_coordinate_y(atom_191_19,-2.3269).
atom_coordinate_z(atom_191_19,0.0000).
atom_symbol(atom_191_19,h).
mass_difference(atom_191_19,0).
charge(atom_191_19,0).
atom_atom_mapping_number(atom_191_19,0).
is_atom(atom_191_20).
atom_number(molecule191,atom_191_20,20).
atom_coordinate_x(atom_191_20,3.4707).
atom_coordinate_y(atom_191_20,-4.2385).
atom_coordinate_z(atom_191_20,0.0000).
atom_symbol(atom_191_20,h).
mass_difference(atom_191_20,0).
charge(atom_191_20,0).
atom_atom_mapping_number(atom_191_20,0).
is_atom(atom_191_21).
atom_number(molecule191,atom_191_21,21).
atom_coordinate_x(atom_191_21,5.8446).
atom_coordinate_y(atom_191_21,-4.2385).
atom_coordinate_z(atom_191_21,0.0000).
atom_symbol(atom_191_21,h).
mass_difference(atom_191_21,0).
charge(atom_191_21,0).
atom_atom_mapping_number(atom_191_21,0).
is_atom(atom_191_22).
atom_number(molecule191,atom_191_22,22).
atom_coordinate_x(atom_191_22,7.4977).
atom_coordinate_y(atom_191_22,0.0000).
atom_coordinate_z(atom_191_22,0.0000).
atom_symbol(atom_191_22,o).
mass_difference(atom_191_22,0).
charge(atom_191_22,0).
atom_atom_mapping_number(atom_191_22,0).
dsstox_rid(molecule191,22498).
dsstox_cid(molecule191,2498).
dsstox_generic_sid(molecule191,22498).
% const67dfdbe2ddf46be9b4b892c98a7f3298f9c1bb1b69200505b3a5bb35 --> 191_NCTRER_v4b
dsstox_fileid(molecule191,const67dfdbe2ddf46be9b4b892c98a7f3298f9c1bb1b69200505b3a5bb35).
structure_formula(molecule191,c18h22o).
structure_molecularweight(molecule191,254.3712).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule191,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule191,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule191,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constfb70242bf8228049ebc7c0f06e14c6288d37cd700f5166783a145aa3 --> 3-deoxy-estrone
testsubstance_chemicalname(molecule191,constfb70242bf8228049ebc7c0f06e14c6288d37cd700f5166783a145aa3).
% conste3d6dffc85622d65f8049354ef5b30587db896fbab67f8538e9bbb50 --> 53-45-2
testsubstance_casrn(molecule191,conste3d6dffc85622d65f8049354ef5b30587db896fbab67f8538e9bbb50).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule191,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule191,stereochem).
% const595d6d171305cf63c48108d0c0e847046692d1b0f3ab86d2e10ea708 --> estra-1,3,5(10)-trien-17-one
structure_chemicalname_iupac(molecule191,const595d6d171305cf63c48108d0c0e847046692d1b0f3ab86d2e10ea708).
% constfefa4630b0c264fd8f4bdf86fcc7d76d18ce53f12f4557426db73ac4 --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC=C4)[H])(CCC2=O)[H])C
structure_smiles(molecule191,constfefa4630b0c264fd8f4bdf86fcc7d76d18ce53f12f4557426db73ac4).
% constfefa4630b0c264fd8f4bdf86fcc7d76d18ce53f12f4557426db73ac4 --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC=C4)[H])(CCC2=O)[H])C
structure_parent_smiles(molecule191,constfefa4630b0c264fd8f4bdf86fcc7d76d18ce53f12f4557426db73ac4).
% const4edbaa5aec8100002ca188b74f7abf631896ac88d7070e1c7bd7bba5 --> InChI=1/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1
structure_inchi(molecule191,const4edbaa5aec8100002ca188b74f7abf631896ac88d7070e1c7bd7bba5).
% const806c085c7c3deefb49be0d0e3d2b3dc11d2101d560d2ff2e3276f6a9 --> LGHBWDKMGOIZKH-CBZIJGRNBJ
structure_inchikey(molecule191,const806c085c7c3deefb49be0d0e3d2b3dc11d2101d560d2ff2e3276f6a9).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule191,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule191,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule191,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule191,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule191,0.0063).
log_er_rba(molecule191,-2.2).
mean_er_rba_chemclass(molecule191,1.24).
f1_ring(molecule191,1).
f2_aromaticring(molecule191,1).
f3_phenolicring(molecule191,0).
f4_heteroatom(molecule191,0).
f5_phenol3nphenyl(molecule191,0).
f6_otherkeyfeatures(molecule191,1).
logp(molecule191,3.91).
number_of_atoms(molecule192,25).
number_of_bonds(molecule192,28).
number_of_atom_lists(molecule192,0).
has_binding_with(atom_192_1,atom_192_2).
first_bound_atom(bond4005,atom_192_1).
second_bound_atom(bond4005,atom_192_2).
single_bond(bond4005).
non_stereo_bond(bond4005).
either_ring_or_chain_topology(bond4005).
unmarked(bond4005).
has_binding_with(atom_192_1,atom_192_10).
first_bound_atom(bond4006,atom_192_1).
second_bound_atom(bond4006,atom_192_10).
single_bond(bond4006).
non_stereo_bond(bond4006).
either_ring_or_chain_topology(bond4006).
unmarked(bond4006).
has_binding_with(atom_192_1,atom_192_17).
first_bound_atom(bond4007,atom_192_1).
second_bound_atom(bond4007,atom_192_17).
single_bond(bond4007).
non_stereo_bond(bond4007).
either_ring_or_chain_topology(bond4007).
unmarked(bond4007).
has_binding_with(atom_192_1,atom_192_19).
first_bound_atom(bond4008,atom_192_1).
second_bound_atom(bond4008,atom_192_19).
single_bond(bond4008).
single_bond_up_stereochemistry(bond4008).
either_ring_or_chain_topology(bond4008).
unmarked(bond4008).
has_binding_with(atom_192_2,atom_192_3).
first_bound_atom(bond4009,atom_192_2).
second_bound_atom(bond4009,atom_192_3).
single_bond(bond4009).
non_stereo_bond(bond4009).
either_ring_or_chain_topology(bond4009).
unmarked(bond4009).
has_binding_with(atom_192_2,atom_192_15).
first_bound_atom(bond4010,atom_192_2).
second_bound_atom(bond4010,atom_192_15).
single_bond(bond4010).
non_stereo_bond(bond4010).
either_ring_or_chain_topology(bond4010).
unmarked(bond4010).
has_binding_with(atom_192_2,atom_192_23).
first_bound_atom(bond4011,atom_192_2).
second_bound_atom(bond4011,atom_192_23).
single_bond(bond4011).
single_bond_down_stereochemistry(bond4011).
either_ring_or_chain_topology(bond4011).
unmarked(bond4011).
has_binding_with(atom_192_3,atom_192_4).
first_bound_atom(bond4012,atom_192_3).
second_bound_atom(bond4012,atom_192_4).
single_bond(bond4012).
non_stereo_bond(bond4012).
either_ring_or_chain_topology(bond4012).
unmarked(bond4012).
has_binding_with(atom_192_3,atom_192_8).
first_bound_atom(bond4013,atom_192_3).
second_bound_atom(bond4013,atom_192_8).
single_bond(bond4013).
non_stereo_bond(bond4013).
either_ring_or_chain_topology(bond4013).
unmarked(bond4013).
has_binding_with(atom_192_3,atom_192_20).
first_bound_atom(bond4014,atom_192_3).
second_bound_atom(bond4014,atom_192_20).
single_bond(bond4014).
single_bond_up_stereochemistry(bond4014).
either_ring_or_chain_topology(bond4014).
unmarked(bond4014).
has_binding_with(atom_192_4,atom_192_5).
first_bound_atom(bond4015,atom_192_4).
second_bound_atom(bond4015,atom_192_5).
single_bond(bond4015).
non_stereo_bond(bond4015).
either_ring_or_chain_topology(bond4015).
unmarked(bond4015).
has_binding_with(atom_192_5,atom_192_6).
first_bound_atom(bond4016,atom_192_5).
second_bound_atom(bond4016,atom_192_6).
single_bond(bond4016).
non_stereo_bond(bond4016).
either_ring_or_chain_topology(bond4016).
unmarked(bond4016).
has_binding_with(atom_192_6,atom_192_7).
first_bound_atom(bond4017,atom_192_6).
second_bound_atom(bond4017,atom_192_7).
double_bond(bond4017).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4017).
either_ring_or_chain_topology(bond4017).
unmarked(bond4017).
has_binding_with(atom_192_6,atom_192_14).
first_bound_atom(bond4018,atom_192_6).
second_bound_atom(bond4018,atom_192_14).
single_bond(bond4018).
non_stereo_bond(bond4018).
either_ring_or_chain_topology(bond4018).
unmarked(bond4018).
has_binding_with(atom_192_7,atom_192_8).
first_bound_atom(bond4019,atom_192_7).
second_bound_atom(bond4019,atom_192_8).
single_bond(bond4019).
non_stereo_bond(bond4019).
either_ring_or_chain_topology(bond4019).
unmarked(bond4019).
has_binding_with(atom_192_7,atom_192_11).
first_bound_atom(bond4020,atom_192_7).
second_bound_atom(bond4020,atom_192_11).
single_bond(bond4020).
non_stereo_bond(bond4020).
either_ring_or_chain_topology(bond4020).
unmarked(bond4020).
has_binding_with(atom_192_8,atom_192_9).
first_bound_atom(bond4021,atom_192_8).
second_bound_atom(bond4021,atom_192_9).
single_bond(bond4021).
non_stereo_bond(bond4021).
either_ring_or_chain_topology(bond4021).
unmarked(bond4021).
has_binding_with(atom_192_8,atom_192_22).
first_bound_atom(bond4022,atom_192_8).
second_bound_atom(bond4022,atom_192_22).
single_bond(bond4022).
single_bond_down_stereochemistry(bond4022).
either_ring_or_chain_topology(bond4022).
unmarked(bond4022).
has_binding_with(atom_192_9,atom_192_10).
first_bound_atom(bond4023,atom_192_9).
second_bound_atom(bond4023,atom_192_10).
single_bond(bond4023).
non_stereo_bond(bond4023).
either_ring_or_chain_topology(bond4023).
unmarked(bond4023).
has_binding_with(atom_192_11,atom_192_12).
first_bound_atom(bond4024,atom_192_11).
second_bound_atom(bond4024,atom_192_12).
double_bond(bond4024).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4024).
either_ring_or_chain_topology(bond4024).
unmarked(bond4024).
has_binding_with(atom_192_12,atom_192_13).
first_bound_atom(bond4025,atom_192_12).
second_bound_atom(bond4025,atom_192_13).
single_bond(bond4025).
non_stereo_bond(bond4025).
either_ring_or_chain_topology(bond4025).
unmarked(bond4025).
has_binding_with(atom_192_13,atom_192_24).
first_bound_atom(bond4026,atom_192_13).
second_bound_atom(bond4026,atom_192_24).
single_bond(bond4026).
non_stereo_bond(bond4026).
either_ring_or_chain_topology(bond4026).
unmarked(bond4026).
has_binding_with(atom_192_13,atom_192_14).
first_bound_atom(bond4027,atom_192_13).
second_bound_atom(bond4027,atom_192_14).
double_bond(bond4027).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4027).
either_ring_or_chain_topology(bond4027).
unmarked(bond4027).
has_binding_with(atom_192_15,atom_192_16).
first_bound_atom(bond4028,atom_192_15).
second_bound_atom(bond4028,atom_192_16).
single_bond(bond4028).
non_stereo_bond(bond4028).
either_ring_or_chain_topology(bond4028).
unmarked(bond4028).
has_binding_with(atom_192_16,atom_192_17).
first_bound_atom(bond4029,atom_192_16).
second_bound_atom(bond4029,atom_192_17).
single_bond(bond4029).
non_stereo_bond(bond4029).
either_ring_or_chain_topology(bond4029).
unmarked(bond4029).
has_binding_with(atom_192_16,atom_192_21).
first_bound_atom(bond4030,atom_192_16).
second_bound_atom(bond4030,atom_192_21).
single_bond(bond4030).
single_bond_down_stereochemistry(bond4030).
either_ring_or_chain_topology(bond4030).
unmarked(bond4030).
has_binding_with(atom_192_17,atom_192_18).
first_bound_atom(bond4031,atom_192_17).
second_bound_atom(bond4031,atom_192_18).
single_bond(bond4031).
single_bond_up_stereochemistry(bond4031).
either_ring_or_chain_topology(bond4031).
unmarked(bond4031).
has_binding_with(atom_192_24,atom_192_25).
first_bound_atom(bond4032,atom_192_24).
second_bound_atom(bond4032,atom_192_25).
single_bond(bond4032).
non_stereo_bond(bond4032).
either_ring_or_chain_topology(bond4032).
unmarked(bond4032).
is_atom(atom_192_1).
atom_number(molecule192,atom_192_1,1).
atom_coordinate_x(atom_192_1,8.0821).
atom_coordinate_y(atom_192_1,-1.6737).
atom_coordinate_z(atom_192_1,0.0000).
atom_symbol(atom_192_1,c).
mass_difference(atom_192_1,0).
charge(atom_192_1,0).
atom_atom_mapping_number(atom_192_1,0).
is_atom(atom_192_2).
atom_number(molecule192,atom_192_2,2).
atom_coordinate_x(atom_192_2,8.0821).
atom_coordinate_y(atom_192_2,-3.0036).
atom_coordinate_z(atom_192_2,0.0000).
atom_symbol(atom_192_2,c).
mass_difference(atom_192_2,0).
charge(atom_192_2,0).
atom_atom_mapping_number(atom_192_2,0).
is_atom(atom_192_3).
atom_number(molecule192,atom_192_3,3).
atom_coordinate_x(atom_192_3,6.9242).
atom_coordinate_y(atom_192_3,-3.6799).
atom_coordinate_z(atom_192_3,0.0000).
atom_symbol(atom_192_3,c).
mass_difference(atom_192_3,0).
charge(atom_192_3,0).
atom_atom_mapping_number(atom_192_3,0).
is_atom(atom_192_4).
atom_number(molecule192,atom_192_4,4).
atom_coordinate_x(atom_192_4,6.9242).
atom_coordinate_y(atom_192_4,-5.0097).
atom_coordinate_z(atom_192_4,0.0000).
atom_symbol(atom_192_4,c).
mass_difference(atom_192_4,0).
charge(atom_192_4,0).
atom_atom_mapping_number(atom_192_4,0).
is_atom(atom_192_5).
atom_number(molecule192,atom_192_5,5).
atom_coordinate_x(atom_192_5,5.7664).
atom_coordinate_y(atom_192_5,-5.6747).
atom_coordinate_z(atom_192_5,0.0000).
atom_symbol(atom_192_5,c).
mass_difference(atom_192_5,0).
charge(atom_192_5,0).
atom_atom_mapping_number(atom_192_5,0).
is_atom(atom_192_6).
atom_number(molecule192,atom_192_6,6).
atom_coordinate_x(atom_192_6,4.6200).
atom_coordinate_y(atom_192_6,-5.0097).
atom_coordinate_z(atom_192_6,0.0000).
atom_symbol(atom_192_6,c).
mass_difference(atom_192_6,0).
charge(atom_192_6,0).
atom_atom_mapping_number(atom_192_6,0).
is_atom(atom_192_7).
atom_number(molecule192,atom_192_7,7).
atom_coordinate_x(atom_192_7,4.6200).
atom_coordinate_y(atom_192_7,-3.6799).
atom_coordinate_z(atom_192_7,0.0000).
atom_symbol(atom_192_7,c).
mass_difference(atom_192_7,0).
charge(atom_192_7,0).
atom_atom_mapping_number(atom_192_7,0).
is_atom(atom_192_8).
atom_number(molecule192,atom_192_8,8).
atom_coordinate_x(atom_192_8,5.7664).
atom_coordinate_y(atom_192_8,-3.0036).
atom_coordinate_z(atom_192_8,0.0000).
atom_symbol(atom_192_8,c).
mass_difference(atom_192_8,0).
charge(atom_192_8,0).
atom_atom_mapping_number(atom_192_8,0).
is_atom(atom_192_9).
atom_number(molecule192,atom_192_9,9).
atom_coordinate_x(atom_192_9,5.7664).
atom_coordinate_y(atom_192_9,-1.6737).
atom_coordinate_z(atom_192_9,0.0000).
atom_symbol(atom_192_9,c).
mass_difference(atom_192_9,0).
charge(atom_192_9,0).
atom_atom_mapping_number(atom_192_9,0).
is_atom(atom_192_10).
atom_number(molecule192,atom_192_10,10).
atom_coordinate_x(atom_192_10,6.9242).
atom_coordinate_y(atom_192_10,-1.0088).
atom_coordinate_z(atom_192_10,0.0000).
atom_symbol(atom_192_10,c).
mass_difference(atom_192_10,0).
charge(atom_192_10,0).
atom_atom_mapping_number(atom_192_10,0).
is_atom(atom_192_11).
atom_number(molecule192,atom_192_11,11).
atom_coordinate_x(atom_192_11,3.4621).
atom_coordinate_y(atom_192_11,-3.0036).
atom_coordinate_z(atom_192_11,0.0000).
atom_symbol(atom_192_11,c).
mass_difference(atom_192_11,0).
charge(atom_192_11,0).
atom_atom_mapping_number(atom_192_11,0).
is_atom(atom_192_12).
atom_number(molecule192,atom_192_12,12).
atom_coordinate_x(atom_192_12,2.3043).
atom_coordinate_y(atom_192_12,-3.6799).
atom_coordinate_z(atom_192_12,0.0000).
atom_symbol(atom_192_12,c).
mass_difference(atom_192_12,0).
charge(atom_192_12,0).
atom_atom_mapping_number(atom_192_12,0).
is_atom(atom_192_13).
atom_number(molecule192,atom_192_13,13).
atom_coordinate_x(atom_192_13,2.3043).
atom_coordinate_y(atom_192_13,-5.0097).
atom_coordinate_z(atom_192_13,0.0000).
atom_symbol(atom_192_13,c).
mass_difference(atom_192_13,0).
charge(atom_192_13,0).
atom_atom_mapping_number(atom_192_13,0).
is_atom(atom_192_14).
atom_number(molecule192,atom_192_14,14).
atom_coordinate_x(atom_192_14,3.4621).
atom_coordinate_y(atom_192_14,-5.6747).
atom_coordinate_z(atom_192_14,0.0000).
atom_symbol(atom_192_14,c).
mass_difference(atom_192_14,0).
charge(atom_192_14,0).
atom_atom_mapping_number(atom_192_14,0).
is_atom(atom_192_15).
atom_number(molecule192,atom_192_15,15).
atom_coordinate_x(atom_192_15,9.3431).
atom_coordinate_y(atom_192_15,-3.4163).
atom_coordinate_z(atom_192_15,0.0000).
atom_symbol(atom_192_15,c).
mass_difference(atom_192_15,0).
charge(atom_192_15,0).
atom_atom_mapping_number(atom_192_15,0).
is_atom(atom_192_16).
atom_number(molecule192,atom_192_16,16).
atom_coordinate_x(atom_192_16,10.1341).
atom_coordinate_y(atom_192_16,-2.3386).
atom_coordinate_z(atom_192_16,0.0000).
atom_symbol(atom_192_16,c).
mass_difference(atom_192_16,0).
charge(atom_192_16,0).
atom_atom_mapping_number(atom_192_16,0).
is_atom(atom_192_17).
atom_number(molecule192,atom_192_17,17).
atom_coordinate_x(atom_192_17,9.3431).
atom_coordinate_y(atom_192_17,-1.2610).
atom_coordinate_z(atom_192_17,0.0000).
atom_symbol(atom_192_17,c).
mass_difference(atom_192_17,0).
charge(atom_192_17,0).
atom_atom_mapping_number(atom_192_17,0).
is_atom(atom_192_18).
atom_number(molecule192,atom_192_18,18).
atom_coordinate_x(atom_192_18,9.7558).
atom_coordinate_y(atom_192_18,0.0000).
atom_coordinate_z(atom_192_18,0.0000).
atom_symbol(atom_192_18,o).
mass_difference(atom_192_18,0).
charge(atom_192_18,0).
atom_atom_mapping_number(atom_192_18,0).
is_atom(atom_192_19).
atom_number(molecule192,atom_192_19,19).
atom_coordinate_x(atom_192_19,8.0821).
atom_coordinate_y(atom_192_19,-0.2866).
atom_coordinate_z(atom_192_19,0.0000).
atom_symbol(atom_192_19,c).
mass_difference(atom_192_19,0).
charge(atom_192_19,0).
atom_atom_mapping_number(atom_192_19,0).
is_atom(atom_192_20).
atom_number(molecule192,atom_192_20,20).
atom_coordinate_x(atom_192_20,6.9242).
atom_coordinate_y(atom_192_20,-2.4762).
atom_coordinate_z(atom_192_20,0.0000).
atom_symbol(atom_192_20,h).
mass_difference(atom_192_20,0).
charge(atom_192_20,0).
atom_atom_mapping_number(atom_192_20,0).
is_atom(atom_192_21).
atom_number(molecule192,atom_192_21,21).
atom_coordinate_x(atom_192_21,11.4640).
atom_coordinate_y(atom_192_21,-2.3386).
atom_coordinate_z(atom_192_21,0.0000).
atom_symbol(atom_192_21,o).
mass_difference(atom_192_21,0).
charge(atom_192_21,0).
atom_atom_mapping_number(atom_192_21,0).
is_atom(atom_192_22).
atom_number(molecule192,atom_192_22,22).
atom_coordinate_x(atom_192_22,5.7664).
atom_coordinate_y(atom_192_22,-4.3334).
atom_coordinate_z(atom_192_22,0.0000).
atom_symbol(atom_192_22,h).
mass_difference(atom_192_22,0).
charge(atom_192_22,0).
atom_atom_mapping_number(atom_192_22,0).
is_atom(atom_192_23).
atom_number(molecule192,atom_192_23,23).
atom_coordinate_x(atom_192_23,8.0821).
atom_coordinate_y(atom_192_23,-4.3334).
atom_coordinate_z(atom_192_23,0.0000).
atom_symbol(atom_192_23,h).
mass_difference(atom_192_23,0).
charge(atom_192_23,0).
atom_atom_mapping_number(atom_192_23,0).
is_atom(atom_192_24).
atom_number(molecule192,atom_192_24,24).
atom_coordinate_x(atom_192_24,1.1579).
atom_coordinate_y(atom_192_24,-5.6747).
atom_coordinate_z(atom_192_24,0.0000).
atom_symbol(atom_192_24,o).
mass_difference(atom_192_24,0).
charge(atom_192_24,0).
atom_atom_mapping_number(atom_192_24,0).
is_atom(atom_192_25).
atom_number(molecule192,atom_192_25,25).
atom_coordinate_x(atom_192_25,0.0000).
atom_coordinate_y(atom_192_25,-5.0097).
atom_coordinate_z(atom_192_25,0.0000).
atom_symbol(atom_192_25,c).
mass_difference(atom_192_25,0).
charge(atom_192_25,0).
atom_atom_mapping_number(atom_192_25,0).
dsstox_rid(molecule192,22499).
dsstox_cid(molecule192,2499).
dsstox_generic_sid(molecule192,22499).
% constf7d8ad8c22c68c41681c45c16bd371320c0dfcb68d45b7555e790d6a --> 192_NCTRER_v4b
dsstox_fileid(molecule192,constf7d8ad8c22c68c41681c45c16bd371320c0dfcb68d45b7555e790d6a).
structure_formula(molecule192,c19h26o3).
structure_molecularweight(molecule192,302.4079).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule192,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule192,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule192,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const966eb815f0420432cb23d796f234924a042da50446ed0351f9e56527 --> 3-methyl-estriol
testsubstance_chemicalname(molecule192,const966eb815f0420432cb23d796f234924a042da50446ed0351f9e56527).
% const3d647fcc844d84d7f391246b49cb23254d262c7a57248f5f997a8d35 --> 3434-79-5
testsubstance_casrn(molecule192,const3d647fcc844d84d7f391246b49cb23254d262c7a57248f5f997a8d35).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule192,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule192,stereochem).
% const26a71c3d74fe21667e9c3935cf5cfc14bed459b030062b22263cea05 --> (16alpha,17beta)-3-methoxyestra-1,3,5(10)-triene-16,17-diol
structure_chemicalname_iupac(molecule192,const26a71c3d74fe21667e9c3935cf5cfc14bed459b030062b22263cea05).
% const33d287f5126c9da9aa73563ad9f09ee6baa7e4c69a9e6e8aa2c54e5c --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(OC)=C4)[H])(C[C@H]([C@H]2O)O)[H])C
structure_smiles(molecule192,const33d287f5126c9da9aa73563ad9f09ee6baa7e4c69a9e6e8aa2c54e5c).
% const33d287f5126c9da9aa73563ad9f09ee6baa7e4c69a9e6e8aa2c54e5c --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(OC)=C4)[H])(C[C@H]([C@H]2O)O)[H])C
structure_parent_smiles(molecule192,const33d287f5126c9da9aa73563ad9f09ee6baa7e4c69a9e6e8aa2c54e5c).
% const892518d2a8678cfe8cf22a83493e9b60621fb6bea687b8dcf722ea77 --> InChI=1/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1
structure_inchi(molecule192,const892518d2a8678cfe8cf22a83493e9b60621fb6bea687b8dcf722ea77).
% constc2edb0a57c31a27df8e4c91060acf7f253b66d4a9d59b28fb2a1437d --> UHQGCIIQUZBJAE-QKDSSNGWBC
structure_inchikey(molecule192,constc2edb0a57c31a27df8e4c91060acf7f253b66d4a9d59b28fb2a1437d).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule192,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule192,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule192,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule192,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule192,0.0224).
log_er_rba(molecule192,-1.65).
mean_er_rba_chemclass(molecule192,1.24).
f1_ring(molecule192,1).
f2_aromaticring(molecule192,1).
f3_phenolicring(molecule192,0).
f4_heteroatom(molecule192,0).
f5_phenol3nphenyl(molecule192,0).
f6_otherkeyfeatures(molecule192,1).
logp(molecule192,3.37).
number_of_atoms(molecule193,26).
number_of_bonds(molecule193,29).
number_of_atom_lists(molecule193,0).
has_binding_with(atom_193_1,atom_193_2).
first_bound_atom(bond4033,atom_193_1).
second_bound_atom(bond4033,atom_193_2).
single_bond(bond4033).
non_stereo_bond(bond4033).
either_ring_or_chain_topology(bond4033).
unmarked(bond4033).
has_binding_with(atom_193_1,atom_193_10).
first_bound_atom(bond4034,atom_193_1).
second_bound_atom(bond4034,atom_193_10).
single_bond(bond4034).
non_stereo_bond(bond4034).
either_ring_or_chain_topology(bond4034).
unmarked(bond4034).
has_binding_with(atom_193_1,atom_193_17).
first_bound_atom(bond4035,atom_193_1).
second_bound_atom(bond4035,atom_193_17).
single_bond(bond4035).
non_stereo_bond(bond4035).
either_ring_or_chain_topology(bond4035).
unmarked(bond4035).
has_binding_with(atom_193_1,atom_193_19).
first_bound_atom(bond4036,atom_193_1).
second_bound_atom(bond4036,atom_193_19).
single_bond(bond4036).
single_bond_up_stereochemistry(bond4036).
either_ring_or_chain_topology(bond4036).
unmarked(bond4036).
has_binding_with(atom_193_2,atom_193_3).
first_bound_atom(bond4037,atom_193_2).
second_bound_atom(bond4037,atom_193_3).
single_bond(bond4037).
non_stereo_bond(bond4037).
either_ring_or_chain_topology(bond4037).
unmarked(bond4037).
has_binding_with(atom_193_2,atom_193_15).
first_bound_atom(bond4038,atom_193_2).
second_bound_atom(bond4038,atom_193_15).
single_bond(bond4038).
non_stereo_bond(bond4038).
either_ring_or_chain_topology(bond4038).
unmarked(bond4038).
has_binding_with(atom_193_2,atom_193_23).
first_bound_atom(bond4039,atom_193_2).
second_bound_atom(bond4039,atom_193_23).
single_bond(bond4039).
single_bond_down_stereochemistry(bond4039).
either_ring_or_chain_topology(bond4039).
unmarked(bond4039).
has_binding_with(atom_193_3,atom_193_4).
first_bound_atom(bond4040,atom_193_3).
second_bound_atom(bond4040,atom_193_4).
single_bond(bond4040).
non_stereo_bond(bond4040).
either_ring_or_chain_topology(bond4040).
unmarked(bond4040).
has_binding_with(atom_193_3,atom_193_8).
first_bound_atom(bond4041,atom_193_3).
second_bound_atom(bond4041,atom_193_8).
single_bond(bond4041).
non_stereo_bond(bond4041).
either_ring_or_chain_topology(bond4041).
unmarked(bond4041).
has_binding_with(atom_193_3,atom_193_20).
first_bound_atom(bond4042,atom_193_3).
second_bound_atom(bond4042,atom_193_20).
single_bond(bond4042).
single_bond_up_stereochemistry(bond4042).
either_ring_or_chain_topology(bond4042).
unmarked(bond4042).
has_binding_with(atom_193_4,atom_193_5).
first_bound_atom(bond4043,atom_193_4).
second_bound_atom(bond4043,atom_193_5).
single_bond(bond4043).
non_stereo_bond(bond4043).
either_ring_or_chain_topology(bond4043).
unmarked(bond4043).
has_binding_with(atom_193_5,atom_193_6).
first_bound_atom(bond4044,atom_193_5).
second_bound_atom(bond4044,atom_193_6).
single_bond(bond4044).
non_stereo_bond(bond4044).
either_ring_or_chain_topology(bond4044).
unmarked(bond4044).
has_binding_with(atom_193_6,atom_193_7).
first_bound_atom(bond4045,atom_193_6).
second_bound_atom(bond4045,atom_193_7).
double_bond(bond4045).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4045).
either_ring_or_chain_topology(bond4045).
unmarked(bond4045).
has_binding_with(atom_193_6,atom_193_14).
first_bound_atom(bond4046,atom_193_6).
second_bound_atom(bond4046,atom_193_14).
single_bond(bond4046).
non_stereo_bond(bond4046).
either_ring_or_chain_topology(bond4046).
unmarked(bond4046).
has_binding_with(atom_193_7,atom_193_8).
first_bound_atom(bond4047,atom_193_7).
second_bound_atom(bond4047,atom_193_8).
single_bond(bond4047).
non_stereo_bond(bond4047).
either_ring_or_chain_topology(bond4047).
unmarked(bond4047).
has_binding_with(atom_193_7,atom_193_11).
first_bound_atom(bond4048,atom_193_7).
second_bound_atom(bond4048,atom_193_11).
single_bond(bond4048).
non_stereo_bond(bond4048).
either_ring_or_chain_topology(bond4048).
unmarked(bond4048).
has_binding_with(atom_193_8,atom_193_9).
first_bound_atom(bond4049,atom_193_8).
second_bound_atom(bond4049,atom_193_9).
single_bond(bond4049).
non_stereo_bond(bond4049).
either_ring_or_chain_topology(bond4049).
unmarked(bond4049).
has_binding_with(atom_193_8,atom_193_22).
first_bound_atom(bond4050,atom_193_8).
second_bound_atom(bond4050,atom_193_22).
single_bond(bond4050).
single_bond_down_stereochemistry(bond4050).
either_ring_or_chain_topology(bond4050).
unmarked(bond4050).
has_binding_with(atom_193_9,atom_193_10).
first_bound_atom(bond4051,atom_193_9).
second_bound_atom(bond4051,atom_193_10).
single_bond(bond4051).
non_stereo_bond(bond4051).
either_ring_or_chain_topology(bond4051).
unmarked(bond4051).
has_binding_with(atom_193_11,atom_193_12).
first_bound_atom(bond4052,atom_193_11).
second_bound_atom(bond4052,atom_193_12).
double_bond(bond4052).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4052).
either_ring_or_chain_topology(bond4052).
unmarked(bond4052).
has_binding_with(atom_193_12,atom_193_13).
first_bound_atom(bond4053,atom_193_12).
second_bound_atom(bond4053,atom_193_13).
single_bond(bond4053).
non_stereo_bond(bond4053).
either_ring_or_chain_topology(bond4053).
unmarked(bond4053).
has_binding_with(atom_193_13,atom_193_25).
first_bound_atom(bond4054,atom_193_13).
second_bound_atom(bond4054,atom_193_25).
single_bond(bond4054).
non_stereo_bond(bond4054).
either_ring_or_chain_topology(bond4054).
unmarked(bond4054).
has_binding_with(atom_193_13,atom_193_14).
first_bound_atom(bond4055,atom_193_13).
second_bound_atom(bond4055,atom_193_14).
double_bond(bond4055).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4055).
either_ring_or_chain_topology(bond4055).
unmarked(bond4055).
has_binding_with(atom_193_15,atom_193_16).
first_bound_atom(bond4056,atom_193_15).
second_bound_atom(bond4056,atom_193_16).
single_bond(bond4056).
non_stereo_bond(bond4056).
either_ring_or_chain_topology(bond4056).
unmarked(bond4056).
has_binding_with(atom_193_16,atom_193_17).
first_bound_atom(bond4057,atom_193_16).
second_bound_atom(bond4057,atom_193_17).
single_bond(bond4057).
non_stereo_bond(bond4057).
either_ring_or_chain_topology(bond4057).
unmarked(bond4057).
has_binding_with(atom_193_16,atom_193_21).
first_bound_atom(bond4058,atom_193_16).
second_bound_atom(bond4058,atom_193_21).
single_bond(bond4058).
single_bond_down_stereochemistry(bond4058).
either_ring_or_chain_topology(bond4058).
unmarked(bond4058).
has_binding_with(atom_193_16,atom_193_24).
first_bound_atom(bond4059,atom_193_16).
second_bound_atom(bond4059,atom_193_24).
single_bond(bond4059).
single_bond_up_stereochemistry(bond4059).
either_ring_or_chain_topology(bond4059).
unmarked(bond4059).
has_binding_with(atom_193_17,atom_193_18).
first_bound_atom(bond4060,atom_193_17).
second_bound_atom(bond4060,atom_193_18).
single_bond(bond4060).
single_bond_up_stereochemistry(bond4060).
either_ring_or_chain_topology(bond4060).
unmarked(bond4060).
has_binding_with(atom_193_25,atom_193_26).
first_bound_atom(bond4061,atom_193_25).
second_bound_atom(bond4061,atom_193_26).
single_bond(bond4061).
non_stereo_bond(bond4061).
either_ring_or_chain_topology(bond4061).
unmarked(bond4061).
is_atom(atom_193_1).
atom_number(molecule193,atom_193_1,1).
atom_coordinate_x(atom_193_1,7.9432).
atom_coordinate_y(atom_193_1,-1.6438).
atom_coordinate_z(atom_193_1,0.0000).
atom_symbol(atom_193_1,c).
mass_difference(atom_193_1,0).
charge(atom_193_1,0).
atom_atom_mapping_number(atom_193_1,0).
is_atom(atom_193_2).
atom_number(molecule193,atom_193_2,2).
atom_coordinate_x(atom_193_2,7.9432).
atom_coordinate_y(atom_193_2,-2.9543).
atom_coordinate_z(atom_193_2,0.0000).
atom_symbol(atom_193_2,c).
mass_difference(atom_193_2,0).
charge(atom_193_2,0).
atom_atom_mapping_number(atom_193_2,0).
is_atom(atom_193_3).
atom_number(molecule193,atom_193_3,3).
atom_coordinate_x(atom_193_3,6.8052).
atom_coordinate_y(atom_193_3,-3.6095).
atom_coordinate_z(atom_193_3,0.0000).
atom_symbol(atom_193_3,c).
mass_difference(atom_193_3,0).
charge(atom_193_3,0).
atom_atom_mapping_number(atom_193_3,0).
is_atom(atom_193_4).
atom_number(molecule193,atom_193_4,4).
atom_coordinate_x(atom_193_4,6.8052).
atom_coordinate_y(atom_193_4,-4.9200).
atom_coordinate_z(atom_193_4,0.0000).
atom_symbol(atom_193_4,c).
mass_difference(atom_193_4,0).
charge(atom_193_4,0).
atom_atom_mapping_number(atom_193_4,0).
is_atom(atom_193_5).
atom_number(molecule193,atom_193_5,5).
atom_coordinate_x(atom_193_5,5.6671).
atom_coordinate_y(atom_193_5,-5.5752).
atom_coordinate_z(atom_193_5,0.0000).
atom_symbol(atom_193_5,c).
mass_difference(atom_193_5,0).
charge(atom_193_5,0).
atom_atom_mapping_number(atom_193_5,0).
is_atom(atom_193_6).
atom_number(molecule193,atom_193_6,6).
atom_coordinate_x(atom_193_6,4.5406).
atom_coordinate_y(atom_193_6,-4.9200).
atom_coordinate_z(atom_193_6,0.0000).
atom_symbol(atom_193_6,c).
mass_difference(atom_193_6,0).
charge(atom_193_6,0).
atom_atom_mapping_number(atom_193_6,0).
is_atom(atom_193_7).
atom_number(molecule193,atom_193_7,7).
atom_coordinate_x(atom_193_7,4.5406).
atom_coordinate_y(atom_193_7,-3.6095).
atom_coordinate_z(atom_193_7,0.0000).
atom_symbol(atom_193_7,c).
mass_difference(atom_193_7,0).
charge(atom_193_7,0).
atom_atom_mapping_number(atom_193_7,0).
is_atom(atom_193_8).
atom_number(molecule193,atom_193_8,8).
atom_coordinate_x(atom_193_8,5.6671).
atom_coordinate_y(atom_193_8,-2.9543).
atom_coordinate_z(atom_193_8,0.0000).
atom_symbol(atom_193_8,c).
mass_difference(atom_193_8,0).
charge(atom_193_8,0).
atom_atom_mapping_number(atom_193_8,0).
is_atom(atom_193_9).
atom_number(molecule193,atom_193_9,9).
atom_coordinate_x(atom_193_9,5.6671).
atom_coordinate_y(atom_193_9,-1.6438).
atom_coordinate_z(atom_193_9,0.0000).
atom_symbol(atom_193_9,c).
mass_difference(atom_193_9,0).
charge(atom_193_9,0).
atom_atom_mapping_number(atom_193_9,0).
is_atom(atom_193_10).
atom_number(molecule193,atom_193_10,10).
atom_coordinate_x(atom_193_10,6.8052).
atom_coordinate_y(atom_193_10,-0.9886).
atom_coordinate_z(atom_193_10,0.0000).
atom_symbol(atom_193_10,c).
mass_difference(atom_193_10,0).
charge(atom_193_10,0).
atom_atom_mapping_number(atom_193_10,0).
is_atom(atom_193_11).
atom_number(molecule193,atom_193_11,11).
atom_coordinate_x(atom_193_11,3.4026).
atom_coordinate_y(atom_193_11,-2.9543).
atom_coordinate_z(atom_193_11,0.0000).
atom_symbol(atom_193_11,c).
mass_difference(atom_193_11,0).
charge(atom_193_11,0).
atom_atom_mapping_number(atom_193_11,0).
is_atom(atom_193_12).
atom_number(molecule193,atom_193_12,12).
atom_coordinate_x(atom_193_12,2.2646).
atom_coordinate_y(atom_193_12,-3.6095).
atom_coordinate_z(atom_193_12,0.0000).
atom_symbol(atom_193_12,c).
mass_difference(atom_193_12,0).
charge(atom_193_12,0).
atom_atom_mapping_number(atom_193_12,0).
is_atom(atom_193_13).
atom_number(molecule193,atom_193_13,13).
atom_coordinate_x(atom_193_13,2.2646).
atom_coordinate_y(atom_193_13,-4.9200).
atom_coordinate_z(atom_193_13,0.0000).
atom_symbol(atom_193_13,c).
mass_difference(atom_193_13,0).
charge(atom_193_13,0).
atom_atom_mapping_number(atom_193_13,0).
is_atom(atom_193_14).
atom_number(molecule193,atom_193_14,14).
atom_coordinate_x(atom_193_14,3.4026).
atom_coordinate_y(atom_193_14,-5.5752).
atom_coordinate_z(atom_193_14,0.0000).
atom_symbol(atom_193_14,c).
mass_difference(atom_193_14,0).
charge(atom_193_14,0).
atom_atom_mapping_number(atom_193_14,0).
is_atom(atom_193_15).
atom_number(molecule193,atom_193_15,15).
atom_coordinate_x(atom_193_15,9.1847).
atom_coordinate_y(atom_193_15,-3.3566).
atom_coordinate_z(atom_193_15,0.0000).
atom_symbol(atom_193_15,c).
mass_difference(atom_193_15,0).
charge(atom_193_15,0).
atom_atom_mapping_number(atom_193_15,0).
is_atom(atom_193_16).
atom_number(molecule193,atom_193_16,16).
atom_coordinate_x(atom_193_16,10.1273).
atom_coordinate_y(atom_193_16,-2.2990).
atom_coordinate_z(atom_193_16,0.0000).
atom_symbol(atom_193_16,c).
mass_difference(atom_193_16,0).
charge(atom_193_16,0).
atom_atom_mapping_number(atom_193_16,0).
is_atom(atom_193_17).
atom_number(molecule193,atom_193_17,17).
atom_coordinate_x(atom_193_17,9.1847).
atom_coordinate_y(atom_193_17,-1.2415).
atom_coordinate_z(atom_193_17,0.0000).
atom_symbol(atom_193_17,c).
mass_difference(atom_193_17,0).
charge(atom_193_17,0).
atom_atom_mapping_number(atom_193_17,0).
is_atom(atom_193_18).
atom_number(molecule193,atom_193_18,18).
atom_coordinate_x(atom_193_18,9.5870).
atom_coordinate_y(atom_193_18,0.0000).
atom_coordinate_z(atom_193_18,0.0000).
atom_symbol(atom_193_18,o).
mass_difference(atom_193_18,0).
charge(atom_193_18,0).
atom_atom_mapping_number(atom_193_18,0).
is_atom(atom_193_19).
atom_number(molecule193,atom_193_19,19).
atom_coordinate_x(atom_193_19,7.9432).
atom_coordinate_y(atom_193_19,-0.2759).
atom_coordinate_z(atom_193_19,0.0000).
atom_symbol(atom_193_19,c).
mass_difference(atom_193_19,0).
charge(atom_193_19,0).
atom_atom_mapping_number(atom_193_19,0).
is_atom(atom_193_20).
atom_number(molecule193,atom_193_20,20).
atom_coordinate_x(atom_193_20,6.8052).
atom_coordinate_y(atom_193_20,-2.4370).
atom_coordinate_z(atom_193_20,0.0000).
atom_symbol(atom_193_20,h).
mass_difference(atom_193_20,0).
charge(atom_193_20,0).
atom_atom_mapping_number(atom_193_20,0).
is_atom(atom_193_21).
atom_number(molecule193,atom_193_21,21).
atom_coordinate_x(atom_193_21,11.4952).
atom_coordinate_y(atom_193_21,-1.4944).
atom_coordinate_z(atom_193_21,0.0000).
atom_symbol(atom_193_21,c).
mass_difference(atom_193_21,0).
charge(atom_193_21,0).
atom_atom_mapping_number(atom_193_21,0).
is_atom(atom_193_22).
atom_number(molecule193,atom_193_22,22).
atom_coordinate_x(atom_193_22,5.6671).
atom_coordinate_y(atom_193_22,-4.2532).
atom_coordinate_z(atom_193_22,0.0000).
atom_symbol(atom_193_22,h).
mass_difference(atom_193_22,0).
charge(atom_193_22,0).
atom_atom_mapping_number(atom_193_22,0).
is_atom(atom_193_23).
atom_number(molecule193,atom_193_23,23).
atom_coordinate_x(atom_193_23,7.9432).
atom_coordinate_y(atom_193_23,-4.2532).
atom_coordinate_z(atom_193_23,0.0000).
atom_symbol(atom_193_23,h).
mass_difference(atom_193_23,0).
charge(atom_193_23,0).
atom_atom_mapping_number(atom_193_23,0).
is_atom(atom_193_24).
atom_number(molecule193,atom_193_24,24).
atom_coordinate_x(atom_193_24,11.4033).
atom_coordinate_y(atom_193_24,-3.0922).
atom_coordinate_z(atom_193_24,0.0000).
atom_symbol(atom_193_24,o).
mass_difference(atom_193_24,0).
charge(atom_193_24,0).
atom_atom_mapping_number(atom_193_24,0).
is_atom(atom_193_25).
atom_number(molecule193,atom_193_25,25).
atom_coordinate_x(atom_193_25,1.1380).
atom_coordinate_y(atom_193_25,-5.5752).
atom_coordinate_z(atom_193_25,0.0000).
atom_symbol(atom_193_25,o).
mass_difference(atom_193_25,0).
charge(atom_193_25,0).
atom_atom_mapping_number(atom_193_25,0).
is_atom(atom_193_26).
atom_number(molecule193,atom_193_26,26).
atom_coordinate_x(atom_193_26,0.0000).
atom_coordinate_y(atom_193_26,-4.9200).
atom_coordinate_z(atom_193_26,0.0000).
atom_symbol(atom_193_26,c).
mass_difference(atom_193_26,0).
charge(atom_193_26,0).
atom_atom_mapping_number(atom_193_26,0).
dsstox_rid(molecule193,22500).
dsstox_cid(molecule193,2500).
dsstox_generic_sid(molecule193,22500).
% constd5fe4d6453fa6520b8d7b5def5e418b6b2280c46be9e5907dff6941c --> 193_NCTRER_v4b
dsstox_fileid(molecule193,constd5fe4d6453fa6520b8d7b5def5e418b6b2280c46be9e5907dff6941c).
structure_formula(molecule193,c20h28o3).
structure_molecularweight(molecule193,316.4345).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule193,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule193,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule193,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constc040e777cb3478bea5530d143069b571bd6de56a07dc736340e70c6d --> 16beta-hydroxy-16-methyl-3-methylether-17beta estradiol
testsubstance_chemicalname(molecule193,constc040e777cb3478bea5530d143069b571bd6de56a07dc736340e70c6d).
% constded67a15f984e9b4194d0899db820baa2e41efb761eb7612cff3bf07 --> 5108-94-1
testsubstance_casrn(molecule193,constded67a15f984e9b4194d0899db820baa2e41efb761eb7612cff3bf07).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule193,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule193,stereochem).
% const7fc152503640128afe925b19c0d604c615b373bdad5764b5335c6875 --> (16beta,17beta)-3-methoxy-16-methylestra-1,3,5(10)-triene-16,17-diol
structure_chemicalname_iupac(molecule193,const7fc152503640128afe925b19c0d604c615b373bdad5764b5335c6875).
% consteebcce230f6697163c0481b2394ceadd3df0c8837e757baf1b192de1 --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(OC)=C4)[H])(C[C@]([C@H]2O)(C)O)[H])C
structure_smiles(molecule193,consteebcce230f6697163c0481b2394ceadd3df0c8837e757baf1b192de1).
% consteebcce230f6697163c0481b2394ceadd3df0c8837e757baf1b192de1 --> [C@]12([C@]([C@@]3(CCC4=C([C@@](CC1)3[H])C=CC(OC)=C4)[H])(C[C@]([C@H]2O)(C)O)[H])C
structure_parent_smiles(molecule193,consteebcce230f6697163c0481b2394ceadd3df0c8837e757baf1b192de1).
% const0eaba5e2df2743c9284d48091eb2679d6a8ea96fb4153ebc541972ed --> InChI=1/C20H28O3/c1-19-9-8-15-14-7-5-13(23-3)10-12(14)4-6-16(15)17(19)11-20(2,22)18(19)21/h5,7,10,15-18,21-22H,4,6,8-9,11H2,1-3H3/t15-,16-,17+,18-,19+,20+/m1/s1
structure_inchi(molecule193,const0eaba5e2df2743c9284d48091eb2679d6a8ea96fb4153ebc541972ed).
% const9dad4846d934f747749d9542248d9924a8d7e1ecbb349246c2e32738 --> OOVXZFCPCSVSEM-NADOGSGZBF
structure_inchikey(molecule193,const9dad4846d934f747749d9542248d9924a8d7e1ecbb349246c2e32738).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule193,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule193,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule193,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule193,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule193,0.0331).
log_er_rba(molecule193,-1.48).
mean_er_rba_chemclass(molecule193,1.24).
f1_ring(molecule193,1).
f2_aromaticring(molecule193,1).
f3_phenolicring(molecule193,0).
f4_heteroatom(molecule193,0).
f5_phenol3nphenyl(molecule193,0).
f6_otherkeyfeatures(molecule193,1).
logp(molecule193,3.83).
number_of_atoms(molecule194,20).
number_of_bonds(molecule194,21).
number_of_atom_lists(molecule194,0).
has_binding_with(atom_194_1,atom_194_2).
first_bound_atom(bond4062,atom_194_1).
second_bound_atom(bond4062,atom_194_2).
single_bond(bond4062).
non_stereo_bond(bond4062).
either_ring_or_chain_topology(bond4062).
unmarked(bond4062).
has_binding_with(atom_194_1,atom_194_12).
first_bound_atom(bond4063,atom_194_1).
second_bound_atom(bond4063,atom_194_12).
single_bond(bond4063).
non_stereo_bond(bond4063).
either_ring_or_chain_topology(bond4063).
unmarked(bond4063).
has_binding_with(atom_194_1,atom_194_19).
first_bound_atom(bond4064,atom_194_1).
second_bound_atom(bond4064,atom_194_19).
single_bond(bond4064).
non_stereo_bond(bond4064).
either_ring_or_chain_topology(bond4064).
unmarked(bond4064).
has_binding_with(atom_194_2,atom_194_3).
first_bound_atom(bond4065,atom_194_2).
second_bound_atom(bond4065,atom_194_3).
single_bond(bond4065).
non_stereo_bond(bond4065).
either_ring_or_chain_topology(bond4065).
unmarked(bond4065).
has_binding_with(atom_194_2,atom_194_10).
first_bound_atom(bond4066,atom_194_2).
second_bound_atom(bond4066,atom_194_10).
single_bond(bond4066).
non_stereo_bond(bond4066).
either_ring_or_chain_topology(bond4066).
unmarked(bond4066).
has_binding_with(atom_194_3,atom_194_4).
first_bound_atom(bond4067,atom_194_3).
second_bound_atom(bond4067,atom_194_4).
double_bond(bond4067).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4067).
either_ring_or_chain_topology(bond4067).
unmarked(bond4067).
has_binding_with(atom_194_3,atom_194_8).
first_bound_atom(bond4068,atom_194_3).
second_bound_atom(bond4068,atom_194_8).
single_bond(bond4068).
non_stereo_bond(bond4068).
either_ring_or_chain_topology(bond4068).
unmarked(bond4068).
has_binding_with(atom_194_4,atom_194_5).
first_bound_atom(bond4069,atom_194_4).
second_bound_atom(bond4069,atom_194_5).
single_bond(bond4069).
non_stereo_bond(bond4069).
either_ring_or_chain_topology(bond4069).
unmarked(bond4069).
has_binding_with(atom_194_5,atom_194_6).
first_bound_atom(bond4070,atom_194_5).
second_bound_atom(bond4070,atom_194_6).
double_bond(bond4070).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4070).
either_ring_or_chain_topology(bond4070).
unmarked(bond4070).
has_binding_with(atom_194_6,atom_194_7).
first_bound_atom(bond4071,atom_194_6).
second_bound_atom(bond4071,atom_194_7).
single_bond(bond4071).
non_stereo_bond(bond4071).
either_ring_or_chain_topology(bond4071).
unmarked(bond4071).
has_binding_with(atom_194_6,atom_194_9).
first_bound_atom(bond4072,atom_194_6).
second_bound_atom(bond4072,atom_194_9).
single_bond(bond4072).
non_stereo_bond(bond4072).
either_ring_or_chain_topology(bond4072).
unmarked(bond4072).
has_binding_with(atom_194_7,atom_194_8).
first_bound_atom(bond4073,atom_194_7).
second_bound_atom(bond4073,atom_194_8).
double_bond(bond4073).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4073).
either_ring_or_chain_topology(bond4073).
unmarked(bond4073).
has_binding_with(atom_194_10,atom_194_11).
first_bound_atom(bond4074,atom_194_10).
second_bound_atom(bond4074,atom_194_11).
single_bond(bond4074).
non_stereo_bond(bond4074).
either_ring_or_chain_topology(bond4074).
unmarked(bond4074).
has_binding_with(atom_194_12,atom_194_13).
first_bound_atom(bond4075,atom_194_12).
second_bound_atom(bond4075,atom_194_13).
single_bond(bond4075).
non_stereo_bond(bond4075).
either_ring_or_chain_topology(bond4075).
unmarked(bond4075).
has_binding_with(atom_194_12,atom_194_17).
first_bound_atom(bond4076,atom_194_12).
second_bound_atom(bond4076,atom_194_17).
double_bond(bond4076).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4076).
either_ring_or_chain_topology(bond4076).
unmarked(bond4076).
has_binding_with(atom_194_13,atom_194_14).
first_bound_atom(bond4077,atom_194_13).
second_bound_atom(bond4077,atom_194_14).
double_bond(bond4077).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4077).
either_ring_or_chain_topology(bond4077).
unmarked(bond4077).
has_binding_with(atom_194_14,atom_194_15).
first_bound_atom(bond4078,atom_194_14).
second_bound_atom(bond4078,atom_194_15).
single_bond(bond4078).
non_stereo_bond(bond4078).
either_ring_or_chain_topology(bond4078).
unmarked(bond4078).
has_binding_with(atom_194_15,atom_194_16).
first_bound_atom(bond4079,atom_194_15).
second_bound_atom(bond4079,atom_194_16).
double_bond(bond4079).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4079).
either_ring_or_chain_topology(bond4079).
unmarked(bond4079).
has_binding_with(atom_194_15,atom_194_18).
first_bound_atom(bond4080,atom_194_15).
second_bound_atom(bond4080,atom_194_18).
single_bond(bond4080).
non_stereo_bond(bond4080).
either_ring_or_chain_topology(bond4080).
unmarked(bond4080).
has_binding_with(atom_194_16,atom_194_17).
first_bound_atom(bond4081,atom_194_16).
second_bound_atom(bond4081,atom_194_17).
single_bond(bond4081).
non_stereo_bond(bond4081).
either_ring_or_chain_topology(bond4081).
unmarked(bond4081).
has_binding_with(atom_194_19,atom_194_20).
first_bound_atom(bond4082,atom_194_19).
second_bound_atom(bond4082,atom_194_20).
single_bond(bond4082).
non_stereo_bond(bond4082).
either_ring_or_chain_topology(bond4082).
unmarked(bond4082).
is_atom(atom_194_1).
atom_number(molecule194,atom_194_1,1).
atom_coordinate_x(atom_194_1,6.0624).
atom_coordinate_y(atom_194_1,-3.5354).
atom_coordinate_z(atom_194_1,0.0000).
atom_symbol(atom_194_1,c).
mass_difference(atom_194_1,0).
charge(atom_194_1,0).
atom_atom_mapping_number(atom_194_1,0).
is_atom(atom_194_2).
atom_number(molecule194,atom_194_2,2).
atom_coordinate_x(atom_194_2,5.4391).
atom_coordinate_y(atom_194_2,-2.3910).
atom_coordinate_z(atom_194_2,0.0000).
atom_symbol(atom_194_2,c).
mass_difference(atom_194_2,0).
charge(atom_194_2,0).
atom_atom_mapping_number(atom_194_2,0).
is_atom(atom_194_3).
atom_number(molecule194,atom_194_3,3).
atom_coordinate_x(atom_194_3,3.9207).
atom_coordinate_y(atom_194_3,-2.3796).
atom_coordinate_z(atom_194_3,0.0000).
atom_symbol(atom_194_3,c).
mass_difference(atom_194_3,0).
charge(atom_194_3,0).
atom_atom_mapping_number(atom_194_3,0).
is_atom(atom_194_4).
atom_number(molecule194,atom_194_4,4).
atom_coordinate_x(atom_194_4,3.2635).
atom_coordinate_y(atom_194_4,-3.5128).
atom_coordinate_z(atom_194_4,0.0000).
atom_symbol(atom_194_4,c).
mass_difference(atom_194_4,0).
charge(atom_194_4,0).
atom_atom_mapping_number(atom_194_4,0).
is_atom(atom_194_5).
atom_number(molecule194,atom_194_5,5).
atom_coordinate_x(atom_194_5,1.9604).
atom_coordinate_y(atom_194_5,-3.5128).
atom_coordinate_z(atom_194_5,0.0000).
atom_symbol(atom_194_5,c).
mass_difference(atom_194_5,0).
charge(atom_194_5,0).
atom_atom_mapping_number(atom_194_5,0).
is_atom(atom_194_6).
atom_number(molecule194,atom_194_6,6).
atom_coordinate_x(atom_194_6,1.3031).
atom_coordinate_y(atom_194_6,-2.3683).
atom_coordinate_z(atom_194_6,0.0000).
atom_symbol(atom_194_6,c).
mass_difference(atom_194_6,0).
charge(atom_194_6,0).
atom_atom_mapping_number(atom_194_6,0).
is_atom(atom_194_7).
atom_number(molecule194,atom_194_7,7).
atom_coordinate_x(atom_194_7,1.9604).
atom_coordinate_y(atom_194_7,-1.2465).
atom_coordinate_z(atom_194_7,0.0000).
atom_symbol(atom_194_7,c).
mass_difference(atom_194_7,0).
charge(atom_194_7,0).
atom_atom_mapping_number(atom_194_7,0).
is_atom(atom_194_8).
atom_number(molecule194,atom_194_8,8).
atom_coordinate_x(atom_194_8,3.2748).
atom_coordinate_y(atom_194_8,-1.2465).
atom_coordinate_z(atom_194_8,0.0000).
atom_symbol(atom_194_8,c).
mass_difference(atom_194_8,0).
charge(atom_194_8,0).
atom_atom_mapping_number(atom_194_8,0).
is_atom(atom_194_9).
atom_number(molecule194,atom_194_9,9).
atom_coordinate_x(atom_194_9,0.0000).
atom_coordinate_y(atom_194_9,-2.3683).
atom_coordinate_z(atom_194_9,0.0000).
atom_symbol(atom_194_9,c).
mass_difference(atom_194_9,0).
charge(atom_194_9,0).
atom_atom_mapping_number(atom_194_9,0).
is_atom(atom_194_10).
atom_number(molecule194,atom_194_10,10).
atom_coordinate_x(atom_194_10,6.3117).
atom_coordinate_y(atom_194_10,-1.1332).
atom_coordinate_z(atom_194_10,0.0000).
atom_symbol(atom_194_10,c).
mass_difference(atom_194_10,0).
charge(atom_194_10,0).
atom_atom_mapping_number(atom_194_10,0).
is_atom(atom_194_11).
atom_number(molecule194,atom_194_11,11).
atom_coordinate_x(atom_194_11,5.6658).
atom_coordinate_y(atom_194_11,0.0000).
atom_coordinate_z(atom_194_11,0.0000).
atom_symbol(atom_194_11,c).
mass_difference(atom_194_11,0).
charge(atom_194_11,0).
atom_atom_mapping_number(atom_194_11,0).
is_atom(atom_194_12).
atom_number(molecule194,atom_194_12,12).
atom_coordinate_x(atom_194_12,7.4108).
atom_coordinate_y(atom_194_12,-3.5354).
atom_coordinate_z(atom_194_12,0.0000).
atom_symbol(atom_194_12,c).
mass_difference(atom_194_12,0).
charge(atom_194_12,0).
atom_atom_mapping_number(atom_194_12,0).
is_atom(atom_194_13).
atom_number(molecule194,atom_194_13,13).
atom_coordinate_x(atom_194_13,8.0567).
atom_coordinate_y(atom_194_13,-2.4023).
atom_coordinate_z(atom_194_13,0.0000).
atom_symbol(atom_194_13,c).
mass_difference(atom_194_13,0).
charge(atom_194_13,0).
atom_atom_mapping_number(atom_194_13,0).
is_atom(atom_194_14).
atom_number(molecule194,atom_194_14,14).
atom_coordinate_x(atom_194_14,9.3599).
atom_coordinate_y(atom_194_14,-2.3910).
atom_coordinate_z(atom_194_14,0.0000).
atom_symbol(atom_194_14,c).
mass_difference(atom_194_14,0).
charge(atom_194_14,0).
atom_atom_mapping_number(atom_194_14,0).
is_atom(atom_194_15).
atom_number(molecule194,atom_194_15,15).
atom_coordinate_x(atom_194_15,10.0284).
atom_coordinate_y(atom_194_15,-3.5241).
atom_coordinate_z(atom_194_15,0.0000).
atom_symbol(atom_194_15,c).
mass_difference(atom_194_15,0).
charge(atom_194_15,0).
atom_atom_mapping_number(atom_194_15,0).
is_atom(atom_194_16).
atom_number(molecule194,atom_194_16,16).
atom_coordinate_x(atom_194_16,9.3712).
atom_coordinate_y(atom_194_16,-4.6573).
atom_coordinate_z(atom_194_16,0.0000).
atom_symbol(atom_194_16,c).
mass_difference(atom_194_16,0).
charge(atom_194_16,0).
atom_atom_mapping_number(atom_194_16,0).
is_atom(atom_194_17).
atom_number(molecule194,atom_194_17,17).
atom_coordinate_x(atom_194_17,8.0681).
atom_coordinate_y(atom_194_17,-4.6686).
atom_coordinate_z(atom_194_17,0.0000).
atom_symbol(atom_194_17,c).
mass_difference(atom_194_17,0).
charge(atom_194_17,0).
atom_atom_mapping_number(atom_194_17,0).
is_atom(atom_194_18).
atom_number(molecule194,atom_194_18,18).
atom_coordinate_x(atom_194_18,11.3316).
atom_coordinate_y(atom_194_18,-3.5128).
atom_coordinate_z(atom_194_18,0.0000).
atom_symbol(atom_194_18,o).
mass_difference(atom_194_18,0).
charge(atom_194_18,0).
atom_atom_mapping_number(atom_194_18,0).
is_atom(atom_194_19).
atom_number(molecule194,atom_194_19,19).
atom_coordinate_x(atom_194_19,5.3825).
atom_coordinate_y(atom_194_19,-4.6573).
atom_coordinate_z(atom_194_19,0.0000).
atom_symbol(atom_194_19,c).
mass_difference(atom_194_19,0).
charge(atom_194_19,0).
atom_atom_mapping_number(atom_194_19,0).
is_atom(atom_194_20).
atom_number(molecule194,atom_194_20,20).
atom_coordinate_x(atom_194_20,6.0171).
atom_coordinate_y(atom_194_20,-5.8018).
atom_coordinate_z(atom_194_20,0.0000).
atom_symbol(atom_194_20,c).
mass_difference(atom_194_20,0).
charge(atom_194_20,0).
atom_atom_mapping_number(atom_194_20,0).
dsstox_rid(molecule194,22501).
dsstox_cid(molecule194,2501).
dsstox_generic_sid(molecule194,22501).
% const14cb7bb99ac0a911185354d84616d5ccf539724035ce5c67d56f5993 --> 194_NCTRER_v4b
dsstox_fileid(molecule194,const14cb7bb99ac0a911185354d84616d5ccf539724035ce5c67d56f5993).
structure_formula(molecule194,c19h24o).
structure_molecularweight(molecule194,268.398).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule194,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule194,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule194,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const74390319657af1d3fa0834a5ccef893b8eba6a9fe03c39be2ea46956 --> meso-p-(alpha,beta-diethyl-p-methyl-phenethyl)-phenol
testsubstance_chemicalname(molecule194,const74390319657af1d3fa0834a5ccef893b8eba6a9fe03c39be2ea46956).
testsubstance_casrn(molecule194,nocas).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule194,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule194,stereochem).
% const260b3292b1726dd5ec54324ad73be48a0bb061d119d549202c4cff99 --> 4-[1-ethyl-2-(4-methylphenyl)butyl]phenol
structure_chemicalname_iupac(molecule194,const260b3292b1726dd5ec54324ad73be48a0bb061d119d549202c4cff99).
% const10aa287fba52075f5ed9c71f1317aa4917897039ecce769ba2d7d958 --> C(C(C1=CC=C(C=C1)C)CC)(C2C=CC(=CC=2)O)CC
structure_smiles(molecule194,const10aa287fba52075f5ed9c71f1317aa4917897039ecce769ba2d7d958).
% const10aa287fba52075f5ed9c71f1317aa4917897039ecce769ba2d7d958 --> C(C(C1=CC=C(C=C1)C)CC)(C2C=CC(=CC=2)O)CC
structure_parent_smiles(molecule194,const10aa287fba52075f5ed9c71f1317aa4917897039ecce769ba2d7d958).
% const80c911b05cf6beff43430660f82185a03bc9bf2d87163bd3ccd98eb3 --> InChI=1/C19H24O/c1-4-18(15-8-6-14(3)7-9-15)19(5-2)16-10-12-17(20)13-11-16/h6-13,18-20H,4-5H2,1-3H3
structure_inchi(molecule194,const80c911b05cf6beff43430660f82185a03bc9bf2d87163bd3ccd98eb3).
% const7c97e94cee16fa5a1dd37d60420faa5c694d464aaf7b8e390fc9d15b --> AUWUNEDFGHJFBH-UHFFFAOYAJ
structure_inchikey(molecule194,const7c97e94cee16fa5a1dd37d60420faa5c694d464aaf7b8e390fc9d15b).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule194,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule194,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule194,rat).
% const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740 --> DES Hexestrol derivatives
chemclass_erb(molecule194,const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740).
er_rba(molecule194,3.98).
log_er_rba(molecule194,0.6).
mean_er_rba_chemclass(molecule194,2.14).
f1_ring(molecule194,1).
f2_aromaticring(molecule194,1).
f3_phenolicring(molecule194,1).
f4_heteroatom(molecule194,0).
f5_phenol3nphenyl(molecule194,1).
f6_otherkeyfeatures(molecule194,0).
logp(molecule194,6.62).
number_of_atoms(molecule195,20).
number_of_bonds(molecule195,21).
number_of_atom_lists(molecule195,0).
has_binding_with(atom_195_1,atom_195_2).
first_bound_atom(bond4083,atom_195_1).
second_bound_atom(bond4083,atom_195_2).
single_bond(bond4083).
non_stereo_bond(bond4083).
either_ring_or_chain_topology(bond4083).
unmarked(bond4083).
has_binding_with(atom_195_1,atom_195_12).
first_bound_atom(bond4084,atom_195_1).
second_bound_atom(bond4084,atom_195_12).
single_bond(bond4084).
non_stereo_bond(bond4084).
either_ring_or_chain_topology(bond4084).
unmarked(bond4084).
has_binding_with(atom_195_1,atom_195_20).
first_bound_atom(bond4085,atom_195_1).
second_bound_atom(bond4085,atom_195_20).
double_bond(bond4085).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4085).
either_ring_or_chain_topology(bond4085).
unmarked(bond4085).
has_binding_with(atom_195_2,atom_195_3).
first_bound_atom(bond4086,atom_195_2).
second_bound_atom(bond4086,atom_195_3).
single_bond(bond4086).
non_stereo_bond(bond4086).
either_ring_or_chain_topology(bond4086).
unmarked(bond4086).
has_binding_with(atom_195_2,atom_195_11).
first_bound_atom(bond4087,atom_195_2).
second_bound_atom(bond4087,atom_195_11).
double_bond(bond4087).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4087).
either_ring_or_chain_topology(bond4087).
unmarked(bond4087).
has_binding_with(atom_195_3,atom_195_4).
first_bound_atom(bond4088,atom_195_3).
second_bound_atom(bond4088,atom_195_4).
double_bond(bond4088).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4088).
either_ring_or_chain_topology(bond4088).
unmarked(bond4088).
has_binding_with(atom_195_3,atom_195_8).
first_bound_atom(bond4089,atom_195_3).
second_bound_atom(bond4089,atom_195_8).
single_bond(bond4089).
non_stereo_bond(bond4089).
either_ring_or_chain_topology(bond4089).
unmarked(bond4089).
has_binding_with(atom_195_4,atom_195_5).
first_bound_atom(bond4090,atom_195_4).
second_bound_atom(bond4090,atom_195_5).
single_bond(bond4090).
non_stereo_bond(bond4090).
either_ring_or_chain_topology(bond4090).
unmarked(bond4090).
has_binding_with(atom_195_4,atom_195_10).
first_bound_atom(bond4091,atom_195_4).
second_bound_atom(bond4091,atom_195_10).
single_bond(bond4091).
non_stereo_bond(bond4091).
either_ring_or_chain_topology(bond4091).
unmarked(bond4091).
has_binding_with(atom_195_5,atom_195_6).
first_bound_atom(bond4092,atom_195_5).
second_bound_atom(bond4092,atom_195_6).
double_bond(bond4092).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4092).
either_ring_or_chain_topology(bond4092).
unmarked(bond4092).
has_binding_with(atom_195_6,atom_195_7).
first_bound_atom(bond4093,atom_195_6).
second_bound_atom(bond4093,atom_195_7).
single_bond(bond4093).
non_stereo_bond(bond4093).
either_ring_or_chain_topology(bond4093).
unmarked(bond4093).
has_binding_with(atom_195_6,atom_195_9).
first_bound_atom(bond4094,atom_195_6).
second_bound_atom(bond4094,atom_195_9).
single_bond(bond4094).
non_stereo_bond(bond4094).
either_ring_or_chain_topology(bond4094).
unmarked(bond4094).
has_binding_with(atom_195_7,atom_195_8).
first_bound_atom(bond4095,atom_195_7).
second_bound_atom(bond4095,atom_195_8).
double_bond(bond4095).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4095).
either_ring_or_chain_topology(bond4095).
unmarked(bond4095).
has_binding_with(atom_195_12,atom_195_13).
first_bound_atom(bond4096,atom_195_12).
second_bound_atom(bond4096,atom_195_13).
double_bond(bond4096).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4096).
either_ring_or_chain_topology(bond4096).
unmarked(bond4096).
has_binding_with(atom_195_12,atom_195_17).
first_bound_atom(bond4097,atom_195_12).
second_bound_atom(bond4097,atom_195_17).
single_bond(bond4097).
non_stereo_bond(bond4097).
either_ring_or_chain_topology(bond4097).
unmarked(bond4097).
has_binding_with(atom_195_13,atom_195_14).
first_bound_atom(bond4098,atom_195_13).
second_bound_atom(bond4098,atom_195_14).
single_bond(bond4098).
non_stereo_bond(bond4098).
either_ring_or_chain_topology(bond4098).
unmarked(bond4098).
has_binding_with(atom_195_13,atom_195_19).
first_bound_atom(bond4099,atom_195_13).
second_bound_atom(bond4099,atom_195_19).
single_bond(bond4099).
non_stereo_bond(bond4099).
either_ring_or_chain_topology(bond4099).
unmarked(bond4099).
has_binding_with(atom_195_14,atom_195_15).
first_bound_atom(bond4100,atom_195_14).
second_bound_atom(bond4100,atom_195_15).
double_bond(bond4100).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4100).
either_ring_or_chain_topology(bond4100).
unmarked(bond4100).
has_binding_with(atom_195_15,atom_195_16).
first_bound_atom(bond4101,atom_195_15).
second_bound_atom(bond4101,atom_195_16).
single_bond(bond4101).
non_stereo_bond(bond4101).
either_ring_or_chain_topology(bond4101).
unmarked(bond4101).
has_binding_with(atom_195_15,atom_195_18).
first_bound_atom(bond4102,atom_195_15).
second_bound_atom(bond4102,atom_195_18).
single_bond(bond4102).
non_stereo_bond(bond4102).
either_ring_or_chain_topology(bond4102).
unmarked(bond4102).
has_binding_with(atom_195_16,atom_195_17).
first_bound_atom(bond4103,atom_195_16).
second_bound_atom(bond4103,atom_195_17).
double_bond(bond4103).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4103).
either_ring_or_chain_topology(bond4103).
unmarked(bond4103).
is_atom(atom_195_1).
atom_number(molecule195,atom_195_1,1).
atom_coordinate_x(atom_195_1,5.9760).
atom_coordinate_y(atom_195_1,-1.1523).
atom_coordinate_z(atom_195_1,0.0000).
atom_symbol(atom_195_1,c).
mass_difference(atom_195_1,0).
charge(atom_195_1,0).
atom_atom_mapping_number(atom_195_1,0).
is_atom(atom_195_2).
atom_number(molecule195,atom_195_2,2).
atom_coordinate_x(atom_195_2,5.3208).
atom_coordinate_y(atom_195_2,-2.3046).
atom_coordinate_z(atom_195_2,0.0000).
atom_symbol(atom_195_2,c).
mass_difference(atom_195_2,0).
charge(atom_195_2,0).
atom_atom_mapping_number(atom_195_2,0).
is_atom(atom_195_3).
atom_number(molecule195,atom_195_3,3).
atom_coordinate_x(atom_195_3,3.9878).
atom_coordinate_y(atom_195_3,-2.3046).
atom_coordinate_z(atom_195_3,0.0000).
atom_symbol(atom_195_3,c).
mass_difference(atom_195_3,0).
charge(atom_195_3,0).
atom_atom_mapping_number(atom_195_3,0).
is_atom(atom_195_4).
atom_number(molecule195,atom_195_4,4).
atom_coordinate_x(atom_195_4,3.3213).
atom_coordinate_y(atom_195_4,-3.4568).
atom_coordinate_z(atom_195_4,0.0000).
atom_symbol(atom_195_4,c).
mass_difference(atom_195_4,0).
charge(atom_195_4,0).
atom_atom_mapping_number(atom_195_4,0).
is_atom(atom_195_5).
atom_number(molecule195,atom_195_5,5).
atom_coordinate_x(atom_195_5,1.9882).
atom_coordinate_y(atom_195_5,-3.4568).
atom_coordinate_z(atom_195_5,0.0000).
atom_symbol(atom_195_5,c).
mass_difference(atom_195_5,0).
charge(atom_195_5,0).
atom_atom_mapping_number(atom_195_5,0).
is_atom(atom_195_6).
atom_number(molecule195,atom_195_6,6).
atom_coordinate_x(atom_195_6,1.3330).
atom_coordinate_y(atom_195_6,-2.3046).
atom_coordinate_z(atom_195_6,0.0000).
atom_symbol(atom_195_6,c).
mass_difference(atom_195_6,0).
charge(atom_195_6,0).
atom_atom_mapping_number(atom_195_6,0).
is_atom(atom_195_7).
atom_number(molecule195,atom_195_7,7).
atom_coordinate_x(atom_195_7,1.9882).
atom_coordinate_y(atom_195_7,-1.1523).
atom_coordinate_z(atom_195_7,0.0000).
atom_symbol(atom_195_7,c).
mass_difference(atom_195_7,0).
charge(atom_195_7,0).
atom_atom_mapping_number(atom_195_7,0).
is_atom(atom_195_8).
atom_number(molecule195,atom_195_8,8).
atom_coordinate_x(atom_195_8,3.3213).
atom_coordinate_y(atom_195_8,-1.1523).
atom_coordinate_z(atom_195_8,0.0000).
atom_symbol(atom_195_8,c).
mass_difference(atom_195_8,0).
charge(atom_195_8,0).
atom_atom_mapping_number(atom_195_8,0).
is_atom(atom_195_9).
atom_number(molecule195,atom_195_9,9).
atom_coordinate_x(atom_195_9,0.0000).
atom_coordinate_y(atom_195_9,-2.3046).
atom_coordinate_z(atom_195_9,0.0000).
atom_symbol(atom_195_9,o).
mass_difference(atom_195_9,0).
charge(atom_195_9,0).
atom_atom_mapping_number(atom_195_9,0).
is_atom(atom_195_10).
atom_number(molecule195,atom_195_10,10).
atom_coordinate_x(atom_195_10,3.9878).
atom_coordinate_y(atom_195_10,-4.6091).
atom_coordinate_z(atom_195_10,0.0000).
atom_symbol(atom_195_10,o).
mass_difference(atom_195_10,0).
charge(atom_195_10,0).
atom_atom_mapping_number(atom_195_10,0).
is_atom(atom_195_11).
atom_number(molecule195,atom_195_11,11).
atom_coordinate_x(atom_195_11,5.9760).
atom_coordinate_y(atom_195_11,-3.4568).
atom_coordinate_z(atom_195_11,0.0000).
atom_symbol(atom_195_11,o).
mass_difference(atom_195_11,0).
charge(atom_195_11,0).
atom_atom_mapping_number(atom_195_11,0).
is_atom(atom_195_12).
atom_number(molecule195,atom_195_12,12).
atom_coordinate_x(atom_195_12,7.3091).
atom_coordinate_y(atom_195_12,-1.1523).
atom_coordinate_z(atom_195_12,0.0000).
atom_symbol(atom_195_12,c).
mass_difference(atom_195_12,0).
charge(atom_195_12,0).
atom_atom_mapping_number(atom_195_12,0).
is_atom(atom_195_13).
atom_number(molecule195,atom_195_13,13).
atom_coordinate_x(atom_195_13,7.9756).
atom_coordinate_y(atom_195_13,-2.3046).
atom_coordinate_z(atom_195_13,0.0000).
atom_symbol(atom_195_13,c).
mass_difference(atom_195_13,0).
charge(atom_195_13,0).
atom_atom_mapping_number(atom_195_13,0).
is_atom(atom_195_14).
atom_number(molecule195,atom_195_14,14).
atom_coordinate_x(atom_195_14,9.3086).
atom_coordinate_y(atom_195_14,-2.3046).
atom_coordinate_z(atom_195_14,0.0000).
atom_symbol(atom_195_14,c).
mass_difference(atom_195_14,0).
charge(atom_195_14,0).
atom_atom_mapping_number(atom_195_14,0).
is_atom(atom_195_15).
atom_number(molecule195,atom_195_15,15).
atom_coordinate_x(atom_195_15,9.9638).
atom_coordinate_y(atom_195_15,-1.1523).
atom_coordinate_z(atom_195_15,0.0000).
atom_symbol(atom_195_15,c).
mass_difference(atom_195_15,0).
charge(atom_195_15,0).
atom_atom_mapping_number(atom_195_15,0).
is_atom(atom_195_16).
atom_number(molecule195,atom_195_16,16).
atom_coordinate_x(atom_195_16,9.3086).
atom_coordinate_y(atom_195_16,0.0000).
atom_coordinate_z(atom_195_16,0.0000).
atom_symbol(atom_195_16,c).
mass_difference(atom_195_16,0).
charge(atom_195_16,0).
atom_atom_mapping_number(atom_195_16,0).
is_atom(atom_195_17).
atom_number(molecule195,atom_195_17,17).
atom_coordinate_x(atom_195_17,7.9756).
atom_coordinate_y(atom_195_17,0.0000).
atom_coordinate_z(atom_195_17,0.0000).
atom_symbol(atom_195_17,c).
mass_difference(atom_195_17,0).
charge(atom_195_17,0).
atom_atom_mapping_number(atom_195_17,0).
is_atom(atom_195_18).
atom_number(molecule195,atom_195_18,18).
atom_coordinate_x(atom_195_18,11.2969).
atom_coordinate_y(atom_195_18,-1.1523).
atom_coordinate_z(atom_195_18,0.0000).
atom_symbol(atom_195_18,o).
mass_difference(atom_195_18,0).
charge(atom_195_18,0).
atom_atom_mapping_number(atom_195_18,0).
is_atom(atom_195_19).
atom_number(molecule195,atom_195_19,19).
atom_coordinate_x(atom_195_19,7.3091).
atom_coordinate_y(atom_195_19,-3.4568).
atom_coordinate_z(atom_195_19,0.0000).
atom_symbol(atom_195_19,o).
mass_difference(atom_195_19,0).
charge(atom_195_19,0).
atom_atom_mapping_number(atom_195_19,0).
is_atom(atom_195_20).
atom_number(molecule195,atom_195_20,20).
atom_coordinate_x(atom_195_20,5.3208).
atom_coordinate_y(atom_195_20,0.0000).
atom_coordinate_z(atom_195_20,0.0000).
atom_symbol(atom_195_20,o).
mass_difference(atom_195_20,0).
charge(atom_195_20,0).
atom_atom_mapping_number(atom_195_20,0).
dsstox_rid(molecule195,22502).
dsstox_cid(molecule195,2502).
dsstox_generic_sid(molecule195,22502).
% const411a5b16f4d5c858e7e970f8b7473cac09d0afc09b9a6118c6c6883a --> 195_NCTRER_v4b
dsstox_fileid(molecule195,const411a5b16f4d5c858e7e970f8b7473cac09d0afc09b9a6118c6c6883a).
structure_formula(molecule195,c14h10o6).
structure_molecularweight(molecule195,274.2294).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule195,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule195,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule195,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constd64a5a92a674d376c9abf2a114a06527389fcc1126b395b33b8b26ef --> 2,2',4,4'-tetrahydroxybenzil
testsubstance_chemicalname(molecule195,constd64a5a92a674d376c9abf2a114a06527389fcc1126b395b33b8b26ef).
% const53acd3f794264fedc7c553c3013bc9d0e951a5bc009664ef8bb71602 --> 5394-98-9
testsubstance_casrn(molecule195,const53acd3f794264fedc7c553c3013bc9d0e951a5bc009664ef8bb71602).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule195,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const96da6f60ca65347791ffb288341cf1508efc30d46ea242fcf8fc9339 --> 1,2-bis(2,4-dihydroxyphenyl)ethane-1,2-dione
structure_chemicalname_iupac(molecule195,const96da6f60ca65347791ffb288341cf1508efc30d46ea242fcf8fc9339).
% consta0190ec39638624ffba4832772e9ca21ea29640d963ea3a6cbf5a722 --> C(C(C1=C(C=C(C=C1)O)O)=O)(C2=C(C=C(C=C2)O)O)=O
structure_smiles(molecule195,consta0190ec39638624ffba4832772e9ca21ea29640d963ea3a6cbf5a722).
% consta0190ec39638624ffba4832772e9ca21ea29640d963ea3a6cbf5a722 --> C(C(C1=C(C=C(C=C1)O)O)=O)(C2=C(C=C(C=C2)O)O)=O
structure_parent_smiles(molecule195,consta0190ec39638624ffba4832772e9ca21ea29640d963ea3a6cbf5a722).
% constc91efad6d9a51fed752bb123e793db62d1582018351e953c0a952bec --> InChI=1/C14H10O6/c15-7-1-3-9(11(17)5-7)13(19)14(20)10-4-2-8(16)6-12(10)18/h1-6,15-18H
structure_inchi(molecule195,constc91efad6d9a51fed752bb123e793db62d1582018351e953c0a952bec).
% constbde23557c1196ddd04efca44ca6ca0d5234cb41bb662e10701e25d91 --> NGWYJYHAFLMHNW-UHFFFAOYAS
structure_inchikey(molecule195,constbde23557c1196ddd04efca44ca6ca0d5234cb41bb662e10701e25d91).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule195,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule195,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule195,rat).
% const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740 --> DES Hexestrol derivatives
chemclass_erb(molecule195,const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740).
er_rba(molecule195,0.209).
log_er_rba(molecule195,-0.68).
mean_er_rba_chemclass(molecule195,2.14).
f1_ring(molecule195,1).
f2_aromaticring(molecule195,1).
f3_phenolicring(molecule195,1).
f4_heteroatom(molecule195,0).
f5_phenol3nphenyl(molecule195,1).
f6_otherkeyfeatures(molecule195,0).
logp(molecule195,3.19).
% const192b9a6e9a1281eb91124468a3ced736a374c1be25d1b9bc50798595 --> Not in Fig 2B of Main citation
note_nctrer(molecule195,const192b9a6e9a1281eb91124468a3ced736a374c1be25d1b9bc50798595).
number_of_atoms(molecule196,22).
number_of_bonds(molecule196,23).
number_of_atom_lists(molecule196,0).
has_binding_with(atom_196_1,atom_196_2).
first_bound_atom(bond4104,atom_196_1).
second_bound_atom(bond4104,atom_196_2).
single_bond(bond4104).
non_stereo_bond(bond4104).
either_ring_or_chain_topology(bond4104).
unmarked(bond4104).
has_binding_with(atom_196_1,atom_196_16).
first_bound_atom(bond4105,atom_196_1).
second_bound_atom(bond4105,atom_196_16).
double_bond(bond4105).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4105).
either_ring_or_chain_topology(bond4105).
unmarked(bond4105).
has_binding_with(atom_196_1,atom_196_21).
first_bound_atom(bond4106,atom_196_1).
second_bound_atom(bond4106,atom_196_21).
single_bond(bond4106).
non_stereo_bond(bond4106).
either_ring_or_chain_topology(bond4106).
unmarked(bond4106).
has_binding_with(atom_196_2,atom_196_3).
first_bound_atom(bond4107,atom_196_2).
second_bound_atom(bond4107,atom_196_3).
single_bond(bond4107).
non_stereo_bond(bond4107).
either_ring_or_chain_topology(bond4107).
unmarked(bond4107).
has_binding_with(atom_196_2,atom_196_14).
first_bound_atom(bond4108,atom_196_2).
second_bound_atom(bond4108,atom_196_14).
single_bond(bond4108).
non_stereo_bond(bond4108).
either_ring_or_chain_topology(bond4108).
unmarked(bond4108).
has_binding_with(atom_196_3,atom_196_4).
first_bound_atom(bond4109,atom_196_3).
second_bound_atom(bond4109,atom_196_4).
single_bond(bond4109).
non_stereo_bond(bond4109).
either_ring_or_chain_topology(bond4109).
unmarked(bond4109).
has_binding_with(atom_196_3,atom_196_12).
first_bound_atom(bond4110,atom_196_3).
second_bound_atom(bond4110,atom_196_12).
single_bond(bond4110).
non_stereo_bond(bond4110).
either_ring_or_chain_topology(bond4110).
unmarked(bond4110).
has_binding_with(atom_196_4,atom_196_5).
first_bound_atom(bond4111,atom_196_4).
second_bound_atom(bond4111,atom_196_5).
single_bond(bond4111).
non_stereo_bond(bond4111).
either_ring_or_chain_topology(bond4111).
unmarked(bond4111).
has_binding_with(atom_196_4,atom_196_10).
first_bound_atom(bond4112,atom_196_4).
second_bound_atom(bond4112,atom_196_10).
double_bond(bond4112).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4112).
either_ring_or_chain_topology(bond4112).
unmarked(bond4112).
has_binding_with(atom_196_5,atom_196_6).
first_bound_atom(bond4113,atom_196_5).
second_bound_atom(bond4113,atom_196_6).
double_bond(bond4113).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4113).
either_ring_or_chain_topology(bond4113).
unmarked(bond4113).
has_binding_with(atom_196_6,atom_196_7).
first_bound_atom(bond4114,atom_196_6).
second_bound_atom(bond4114,atom_196_7).
single_bond(bond4114).
non_stereo_bond(bond4114).
either_ring_or_chain_topology(bond4114).
unmarked(bond4114).
has_binding_with(atom_196_6,atom_196_8).
first_bound_atom(bond4115,atom_196_6).
second_bound_atom(bond4115,atom_196_8).
single_bond(bond4115).
non_stereo_bond(bond4115).
either_ring_or_chain_topology(bond4115).
unmarked(bond4115).
has_binding_with(atom_196_8,atom_196_9).
first_bound_atom(bond4116,atom_196_8).
second_bound_atom(bond4116,atom_196_9).
double_bond(bond4116).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4116).
either_ring_or_chain_topology(bond4116).
unmarked(bond4116).
has_binding_with(atom_196_8,atom_196_11).
first_bound_atom(bond4117,atom_196_8).
second_bound_atom(bond4117,atom_196_11).
single_bond(bond4117).
non_stereo_bond(bond4117).
either_ring_or_chain_topology(bond4117).
unmarked(bond4117).
has_binding_with(atom_196_9,atom_196_10).
first_bound_atom(bond4118,atom_196_9).
second_bound_atom(bond4118,atom_196_10).
single_bond(bond4118).
non_stereo_bond(bond4118).
either_ring_or_chain_topology(bond4118).
unmarked(bond4118).
has_binding_with(atom_196_12,atom_196_13).
first_bound_atom(bond4119,atom_196_12).
second_bound_atom(bond4119,atom_196_13).
single_bond(bond4119).
non_stereo_bond(bond4119).
either_ring_or_chain_topology(bond4119).
unmarked(bond4119).
has_binding_with(atom_196_14,atom_196_15).
first_bound_atom(bond4120,atom_196_14).
second_bound_atom(bond4120,atom_196_15).
single_bond(bond4120).
non_stereo_bond(bond4120).
either_ring_or_chain_topology(bond4120).
unmarked(bond4120).
has_binding_with(atom_196_16,atom_196_17).
first_bound_atom(bond4121,atom_196_16).
second_bound_atom(bond4121,atom_196_17).
single_bond(bond4121).
non_stereo_bond(bond4121).
either_ring_or_chain_topology(bond4121).
unmarked(bond4121).
has_binding_with(atom_196_17,atom_196_18).
first_bound_atom(bond4122,atom_196_17).
second_bound_atom(bond4122,atom_196_18).
single_bond(bond4122).
non_stereo_bond(bond4122).
either_ring_or_chain_topology(bond4122).
unmarked(bond4122).
has_binding_with(atom_196_17,atom_196_19).
first_bound_atom(bond4123,atom_196_17).
second_bound_atom(bond4123,atom_196_19).
double_bond(bond4123).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4123).
either_ring_or_chain_topology(bond4123).
unmarked(bond4123).
has_binding_with(atom_196_19,atom_196_20).
first_bound_atom(bond4124,atom_196_19).
second_bound_atom(bond4124,atom_196_20).
single_bond(bond4124).
non_stereo_bond(bond4124).
either_ring_or_chain_topology(bond4124).
unmarked(bond4124).
has_binding_with(atom_196_19,atom_196_22).
first_bound_atom(bond4125,atom_196_19).
second_bound_atom(bond4125,atom_196_22).
single_bond(bond4125).
non_stereo_bond(bond4125).
either_ring_or_chain_topology(bond4125).
unmarked(bond4125).
has_binding_with(atom_196_20,atom_196_21).
first_bound_atom(bond4126,atom_196_20).
second_bound_atom(bond4126,atom_196_21).
double_bond(bond4126).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4126).
either_ring_or_chain_topology(bond4126).
unmarked(bond4126).
is_atom(atom_196_1).
atom_number(molecule196,atom_196_1,1).
atom_coordinate_x(atom_196_1,3.9353).
atom_coordinate_y(atom_196_1,-2.6009).
atom_coordinate_z(atom_196_1,0.0000).
atom_symbol(atom_196_1,c).
mass_difference(atom_196_1,0).
charge(atom_196_1,0).
atom_atom_mapping_number(atom_196_1,0).
is_atom(atom_196_2).
atom_number(molecule196,atom_196_2,2).
atom_coordinate_x(atom_196_2,5.4167).
atom_coordinate_y(atom_196_2,-2.5896).
atom_coordinate_z(atom_196_2,0.0000).
atom_symbol(atom_196_2,c).
mass_difference(atom_196_2,0).
charge(atom_196_2,0).
atom_atom_mapping_number(atom_196_2,0).
is_atom(atom_196_3).
atom_number(molecule196,atom_196_3,3).
atom_coordinate_x(atom_196_3,6.0613).
atom_coordinate_y(atom_196_3,-3.7318).
atom_coordinate_z(atom_196_3,0.0000).
atom_symbol(atom_196_3,c).
mass_difference(atom_196_3,0).
charge(atom_196_3,0).
atom_atom_mapping_number(atom_196_3,0).
is_atom(atom_196_4).
atom_number(molecule196,atom_196_4,4).
atom_coordinate_x(atom_196_4,7.3731).
atom_coordinate_y(atom_196_4,-3.7318).
atom_coordinate_z(atom_196_4,0.0000).
atom_symbol(atom_196_4,c).
mass_difference(atom_196_4,0).
charge(atom_196_4,0).
atom_atom_mapping_number(atom_196_4,0).
is_atom(atom_196_5).
atom_number(molecule196,atom_196_5,5).
atom_coordinate_x(atom_196_5,8.0290).
atom_coordinate_y(atom_196_5,-2.6009).
atom_coordinate_z(atom_196_5,0.0000).
atom_symbol(atom_196_5,c).
mass_difference(atom_196_5,0).
charge(atom_196_5,0).
atom_atom_mapping_number(atom_196_5,0).
is_atom(atom_196_6).
atom_number(molecule196,atom_196_6,6).
atom_coordinate_x(atom_196_6,9.3407).
atom_coordinate_y(atom_196_6,-2.6009).
atom_coordinate_z(atom_196_6,0.0000).
atom_symbol(atom_196_6,c).
mass_difference(atom_196_6,0).
charge(atom_196_6,0).
atom_atom_mapping_number(atom_196_6,0).
is_atom(atom_196_7).
atom_number(molecule196,atom_196_7,7).
atom_coordinate_x(atom_196_7,9.9966).
atom_coordinate_y(atom_196_7,-1.4701).
atom_coordinate_z(atom_196_7,0.0000).
atom_symbol(atom_196_7,o).
mass_difference(atom_196_7,0).
charge(atom_196_7,0).
atom_atom_mapping_number(atom_196_7,0).
is_atom(atom_196_8).
atom_number(molecule196,atom_196_8,8).
atom_coordinate_x(atom_196_8,9.9966).
atom_coordinate_y(atom_196_8,-3.7318).
atom_coordinate_z(atom_196_8,0.0000).
atom_symbol(atom_196_8,c).
mass_difference(atom_196_8,0).
charge(atom_196_8,0).
atom_atom_mapping_number(atom_196_8,0).
is_atom(atom_196_9).
atom_number(molecule196,atom_196_9,9).
atom_coordinate_x(atom_196_9,9.3407).
atom_coordinate_y(atom_196_9,-4.8739).
atom_coordinate_z(atom_196_9,0.0000).
atom_symbol(atom_196_9,c).
mass_difference(atom_196_9,0).
charge(atom_196_9,0).
atom_atom_mapping_number(atom_196_9,0).
is_atom(atom_196_10).
atom_number(molecule196,atom_196_10,10).
atom_coordinate_x(atom_196_10,8.0290).
atom_coordinate_y(atom_196_10,-4.8739).
atom_coordinate_z(atom_196_10,0.0000).
atom_symbol(atom_196_10,c).
mass_difference(atom_196_10,0).
charge(atom_196_10,0).
atom_atom_mapping_number(atom_196_10,0).
is_atom(atom_196_11).
atom_number(molecule196,atom_196_11,11).
atom_coordinate_x(atom_196_11,11.3084).
atom_coordinate_y(atom_196_11,-3.7318).
atom_coordinate_z(atom_196_11,0.0000).
atom_symbol(atom_196_11,o).
mass_difference(atom_196_11,0).
charge(atom_196_11,0).
atom_atom_mapping_number(atom_196_11,0).
is_atom(atom_196_12).
atom_number(molecule196,atom_196_12,12).
atom_coordinate_x(atom_196_12,5.4054).
atom_coordinate_y(atom_196_12,-4.8739).
atom_coordinate_z(atom_196_12,0.0000).
atom_symbol(atom_196_12,c).
mass_difference(atom_196_12,0).
charge(atom_196_12,0).
atom_atom_mapping_number(atom_196_12,0).
is_atom(atom_196_13).
atom_number(molecule196,atom_196_13,13).
atom_coordinate_x(atom_196_13,6.0613).
atom_coordinate_y(atom_196_13,-6.0048).
atom_coordinate_z(atom_196_13,0.0000).
atom_symbol(atom_196_13,c).
mass_difference(atom_196_13,0).
charge(atom_196_13,0).
atom_atom_mapping_number(atom_196_13,0).
is_atom(atom_196_14).
atom_number(molecule196,atom_196_14,14).
atom_coordinate_x(atom_196_14,6.0387).
atom_coordinate_y(atom_196_14,-1.1308).
atom_coordinate_z(atom_196_14,0.0000).
atom_symbol(atom_196_14,c).
mass_difference(atom_196_14,0).
charge(atom_196_14,0).
atom_atom_mapping_number(atom_196_14,0).
is_atom(atom_196_15).
atom_number(molecule196,atom_196_15,15).
atom_coordinate_x(atom_196_15,5.3828).
atom_coordinate_y(atom_196_15,0.0000).
atom_coordinate_z(atom_196_15,0.0000).
atom_symbol(atom_196_15,c).
mass_difference(atom_196_15,0).
charge(atom_196_15,0).
atom_atom_mapping_number(atom_196_15,0).
is_atom(atom_196_16).
atom_number(molecule196,atom_196_16,16).
atom_coordinate_x(atom_196_16,3.2907).
atom_coordinate_y(atom_196_16,-3.7431).
atom_coordinate_z(atom_196_16,0.0000).
atom_symbol(atom_196_16,c).
mass_difference(atom_196_16,0).
charge(atom_196_16,0).
atom_atom_mapping_number(atom_196_16,0).
is_atom(atom_196_17).
atom_number(molecule196,atom_196_17,17).
atom_coordinate_x(atom_196_17,1.9790).
atom_coordinate_y(atom_196_17,-3.7657).
atom_coordinate_z(atom_196_17,0.0000).
atom_symbol(atom_196_17,c).
mass_difference(atom_196_17,0).
charge(atom_196_17,0).
atom_atom_mapping_number(atom_196_17,0).
is_atom(atom_196_18).
atom_number(molecule196,atom_196_18,18).
atom_coordinate_x(atom_196_18,1.3344).
atom_coordinate_y(atom_196_18,-4.8965).
atom_coordinate_z(atom_196_18,0.0000).
atom_symbol(atom_196_18,o).
mass_difference(atom_196_18,0).
charge(atom_196_18,0).
atom_atom_mapping_number(atom_196_18,0).
is_atom(atom_196_19).
atom_number(molecule196,atom_196_19,19).
atom_coordinate_x(atom_196_19,1.3118).
atom_coordinate_y(atom_196_19,-2.6349).
atom_coordinate_z(atom_196_19,0.0000).
atom_symbol(atom_196_19,c).
mass_difference(atom_196_19,0).
charge(atom_196_19,0).
atom_atom_mapping_number(atom_196_19,0).
is_atom(atom_196_20).
atom_number(molecule196,atom_196_20,20).
atom_coordinate_x(atom_196_20,1.9564).
atom_coordinate_y(atom_196_20,-1.4927).
atom_coordinate_z(atom_196_20,0.0000).
atom_symbol(atom_196_20,c).
mass_difference(atom_196_20,0).
charge(atom_196_20,0).
atom_atom_mapping_number(atom_196_20,0).
is_atom(atom_196_21).
atom_number(molecule196,atom_196_21,21).
atom_coordinate_x(atom_196_21,3.2681).
atom_coordinate_y(atom_196_21,-1.4814).
atom_coordinate_z(atom_196_21,0.0000).
atom_symbol(atom_196_21,c).
mass_difference(atom_196_21,0).
charge(atom_196_21,0).
atom_atom_mapping_number(atom_196_21,0).
is_atom(atom_196_22).
atom_number(molecule196,atom_196_22,22).
atom_coordinate_x(atom_196_22,0.0000).
atom_coordinate_y(atom_196_22,-2.6462).
atom_coordinate_z(atom_196_22,0.0000).
atom_symbol(atom_196_22,o).
mass_difference(atom_196_22,0).
charge(atom_196_22,0).
atom_atom_mapping_number(atom_196_22,0).
dsstox_rid(molecule196,22503).
dsstox_cid(molecule196,2503).
dsstox_generic_sid(molecule196,22503).
% const6e008146ecc59e785c4c1dbbb3361512f430281c8670f615f487712a --> 196_NCTRER_v4b
dsstox_fileid(molecule196,const6e008146ecc59e785c4c1dbbb3361512f430281c8670f615f487712a).
structure_formula(molecule196,c18h22o4).
structure_molecularweight(molecule196,302.3649).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule196,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule196,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule196,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const6db58c8c3dce9d9357dd25b46cd604b6a40ee04f700c83345c51c677 --> 3,3'-dihydroxyhexestrol
testsubstance_chemicalname(molecule196,const6db58c8c3dce9d9357dd25b46cd604b6a40ee04f700c83345c51c677).
% const492b0fef9f82b46723c7c8b5d058c1a83a1598a0d93dbf924354667d --> 79199-51-2
testsubstance_casrn(molecule196,const492b0fef9f82b46723c7c8b5d058c1a83a1598a0d93dbf924354667d).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule196,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const3a31ee486b6442035ca7e35e811872b33746efb97d0744a0294de9f8 --> 4,4'-hexane-3,4-diyldibenzene-1,2-diol
structure_chemicalname_iupac(molecule196,const3a31ee486b6442035ca7e35e811872b33746efb97d0744a0294de9f8).
% constcf78926f385a1df2ceef45db1badd1c470d5bf6eab8e4dd2febe9aec --> C1(C(C(C2C=C(O)C(=CC=2)O)CC)CC)=CC(O)=C(C=C1)O
structure_smiles(molecule196,constcf78926f385a1df2ceef45db1badd1c470d5bf6eab8e4dd2febe9aec).
% constcf78926f385a1df2ceef45db1badd1c470d5bf6eab8e4dd2febe9aec --> C1(C(C(C2C=C(O)C(=CC=2)O)CC)CC)=CC(O)=C(C=C1)O
structure_parent_smiles(molecule196,constcf78926f385a1df2ceef45db1badd1c470d5bf6eab8e4dd2febe9aec).
% const6fd51a29aa092324425a55ac972a3592b5e4560e0f73b61aee88bcf8 --> InChI=1/C18H22O4/c1-3-13(11-5-7-15(19)17(21)9-11)14(4-2)12-6-8-16(20)18(22)10-12/h5-10,13-14,19-22H,3-4H2,1-2H3
structure_inchi(molecule196,const6fd51a29aa092324425a55ac972a3592b5e4560e0f73b61aee88bcf8).
% const9f3932816e22098894fc09368142cf1693af66cdcff7cdc8a14352e2 --> SQJDIVYCVVFMOZ-UHFFFAOYAE
structure_inchikey(molecule196,const9f3932816e22098894fc09368142cf1693af66cdcff7cdc8a14352e2).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule196,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule196,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule196,rat).
% const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740 --> DES Hexestrol derivatives
chemclass_erb(molecule196,const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740).
er_rba(molecule196,15.49).
log_er_rba(molecule196,1.19).
mean_er_rba_chemclass(molecule196,2.14).
f1_ring(molecule196,1).
f2_aromaticring(molecule196,1).
f3_phenolicring(molecule196,1).
f4_heteroatom(molecule196,0).
f5_phenol3nphenyl(molecule196,1).
f6_otherkeyfeatures(molecule196,0).
logp(molecule196,4.64).
% const192b9a6e9a1281eb91124468a3ced736a374c1be25d1b9bc50798595 --> Not in Fig 2B of Main citation
note_nctrer(molecule196,const192b9a6e9a1281eb91124468a3ced736a374c1be25d1b9bc50798595).
number_of_atoms(molecule197,22).
number_of_bonds(molecule197,23).
number_of_atom_lists(molecule197,0).
has_binding_with(atom_197_1,atom_197_2).
first_bound_atom(bond4127,atom_197_1).
second_bound_atom(bond4127,atom_197_2).
single_bond(bond4127).
non_stereo_bond(bond4127).
either_ring_or_chain_topology(bond4127).
unmarked(bond4127).
has_binding_with(atom_197_1,atom_197_15).
first_bound_atom(bond4128,atom_197_1).
second_bound_atom(bond4128,atom_197_15).
double_bond(bond4128).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4128).
either_ring_or_chain_topology(bond4128).
unmarked(bond4128).
has_binding_with(atom_197_1,atom_197_20).
first_bound_atom(bond4129,atom_197_1).
second_bound_atom(bond4129,atom_197_20).
single_bond(bond4129).
non_stereo_bond(bond4129).
either_ring_or_chain_topology(bond4129).
unmarked(bond4129).
has_binding_with(atom_197_2,atom_197_3).
first_bound_atom(bond4130,atom_197_2).
second_bound_atom(bond4130,atom_197_3).
single_bond(bond4130).
non_stereo_bond(bond4130).
either_ring_or_chain_topology(bond4130).
unmarked(bond4130).
has_binding_with(atom_197_2,atom_197_13).
first_bound_atom(bond4131,atom_197_2).
second_bound_atom(bond4131,atom_197_13).
single_bond(bond4131).
non_stereo_bond(bond4131).
either_ring_or_chain_topology(bond4131).
unmarked(bond4131).
has_binding_with(atom_197_3,atom_197_4).
first_bound_atom(bond4132,atom_197_3).
second_bound_atom(bond4132,atom_197_4).
single_bond(bond4132).
non_stereo_bond(bond4132).
either_ring_or_chain_topology(bond4132).
unmarked(bond4132).
has_binding_with(atom_197_3,atom_197_11).
first_bound_atom(bond4133,atom_197_3).
second_bound_atom(bond4133,atom_197_11).
single_bond(bond4133).
non_stereo_bond(bond4133).
either_ring_or_chain_topology(bond4133).
unmarked(bond4133).
has_binding_with(atom_197_4,atom_197_5).
first_bound_atom(bond4134,atom_197_4).
second_bound_atom(bond4134,atom_197_5).
double_bond(bond4134).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4134).
either_ring_or_chain_topology(bond4134).
unmarked(bond4134).
has_binding_with(atom_197_4,atom_197_10).
first_bound_atom(bond4135,atom_197_4).
second_bound_atom(bond4135,atom_197_10).
single_bond(bond4135).
non_stereo_bond(bond4135).
either_ring_or_chain_topology(bond4135).
unmarked(bond4135).
has_binding_with(atom_197_5,atom_197_6).
first_bound_atom(bond4136,atom_197_5).
second_bound_atom(bond4136,atom_197_6).
single_bond(bond4136).
non_stereo_bond(bond4136).
either_ring_or_chain_topology(bond4136).
unmarked(bond4136).
has_binding_with(atom_197_6,atom_197_7).
first_bound_atom(bond4137,atom_197_6).
second_bound_atom(bond4137,atom_197_7).
double_bond(bond4137).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4137).
either_ring_or_chain_topology(bond4137).
unmarked(bond4137).
has_binding_with(atom_197_7,atom_197_8).
first_bound_atom(bond4138,atom_197_7).
second_bound_atom(bond4138,atom_197_8).
single_bond(bond4138).
non_stereo_bond(bond4138).
either_ring_or_chain_topology(bond4138).
unmarked(bond4138).
has_binding_with(atom_197_7,atom_197_9).
first_bound_atom(bond4139,atom_197_7).
second_bound_atom(bond4139,atom_197_9).
single_bond(bond4139).
non_stereo_bond(bond4139).
either_ring_or_chain_topology(bond4139).
unmarked(bond4139).
has_binding_with(atom_197_9,atom_197_10).
first_bound_atom(bond4140,atom_197_9).
second_bound_atom(bond4140,atom_197_10).
double_bond(bond4140).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4140).
either_ring_or_chain_topology(bond4140).
unmarked(bond4140).
has_binding_with(atom_197_11,atom_197_12).
first_bound_atom(bond4141,atom_197_11).
second_bound_atom(bond4141,atom_197_12).
single_bond(bond4141).
non_stereo_bond(bond4141).
either_ring_or_chain_topology(bond4141).
unmarked(bond4141).
has_binding_with(atom_197_13,atom_197_14).
first_bound_atom(bond4142,atom_197_13).
second_bound_atom(bond4142,atom_197_14).
single_bond(bond4142).
non_stereo_bond(bond4142).
either_ring_or_chain_topology(bond4142).
unmarked(bond4142).
has_binding_with(atom_197_15,atom_197_16).
first_bound_atom(bond4143,atom_197_15).
second_bound_atom(bond4143,atom_197_16).
single_bond(bond4143).
non_stereo_bond(bond4143).
either_ring_or_chain_topology(bond4143).
unmarked(bond4143).
has_binding_with(atom_197_16,atom_197_17).
first_bound_atom(bond4144,atom_197_16).
second_bound_atom(bond4144,atom_197_17).
single_bond(bond4144).
non_stereo_bond(bond4144).
either_ring_or_chain_topology(bond4144).
unmarked(bond4144).
has_binding_with(atom_197_16,atom_197_18).
first_bound_atom(bond4145,atom_197_16).
second_bound_atom(bond4145,atom_197_18).
double_bond(bond4145).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4145).
either_ring_or_chain_topology(bond4145).
unmarked(bond4145).
has_binding_with(atom_197_18,atom_197_19).
first_bound_atom(bond4146,atom_197_18).
second_bound_atom(bond4146,atom_197_19).
single_bond(bond4146).
non_stereo_bond(bond4146).
either_ring_or_chain_topology(bond4146).
unmarked(bond4146).
has_binding_with(atom_197_18,atom_197_22).
first_bound_atom(bond4147,atom_197_18).
second_bound_atom(bond4147,atom_197_22).
single_bond(bond4147).
non_stereo_bond(bond4147).
either_ring_or_chain_topology(bond4147).
unmarked(bond4147).
has_binding_with(atom_197_19,atom_197_20).
first_bound_atom(bond4148,atom_197_19).
second_bound_atom(bond4148,atom_197_20).
double_bond(bond4148).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4148).
either_ring_or_chain_topology(bond4148).
unmarked(bond4148).
has_binding_with(atom_197_19,atom_197_21).
first_bound_atom(bond4149,atom_197_19).
second_bound_atom(bond4149,atom_197_21).
single_bond(bond4149).
non_stereo_bond(bond4149).
either_ring_or_chain_topology(bond4149).
unmarked(bond4149).
is_atom(atom_197_1).
atom_number(molecule197,atom_197_1,1).
atom_coordinate_x(atom_197_1,3.9930).
atom_coordinate_y(atom_197_1,-2.2962).
atom_coordinate_z(atom_197_1,0.0000).
atom_symbol(atom_197_1,c).
mass_difference(atom_197_1,0).
charge(atom_197_1,0).
atom_atom_mapping_number(atom_197_1,0).
is_atom(atom_197_2).
atom_number(molecule197,atom_197_2,2).
atom_coordinate_x(atom_197_2,5.3278).
atom_coordinate_y(atom_197_2,-2.2962).
atom_coordinate_z(atom_197_2,0.0000).
atom_symbol(atom_197_2,c).
mass_difference(atom_197_2,0).
charge(atom_197_2,0).
atom_atom_mapping_number(atom_197_2,0).
is_atom(atom_197_3).
atom_number(molecule197,atom_197_3,3).
atom_coordinate_x(atom_197_3,5.9838).
atom_coordinate_y(atom_197_3,-3.4500).
atom_coordinate_z(atom_197_3,0.0000).
atom_symbol(atom_197_3,c).
mass_difference(atom_197_3,0).
charge(atom_197_3,0).
atom_atom_mapping_number(atom_197_3,0).
is_atom(atom_197_4).
atom_number(molecule197,atom_197_4,4).
atom_coordinate_x(atom_197_4,7.3186).
atom_coordinate_y(atom_197_4,-3.4500).
atom_coordinate_z(atom_197_4,0.0000).
atom_symbol(atom_197_4,c).
mass_difference(atom_197_4,0).
charge(atom_197_4,0).
atom_atom_mapping_number(atom_197_4,0).
is_atom(atom_197_5).
atom_number(molecule197,atom_197_5,5).
atom_coordinate_x(atom_197_5,7.9860).
atom_coordinate_y(atom_197_5,-2.2962).
atom_coordinate_z(atom_197_5,0.0000).
atom_symbol(atom_197_5,c).
mass_difference(atom_197_5,0).
charge(atom_197_5,0).
atom_atom_mapping_number(atom_197_5,0).
is_atom(atom_197_6).
atom_number(molecule197,atom_197_6,6).
atom_coordinate_x(atom_197_6,9.3207).
atom_coordinate_y(atom_197_6,-2.2962).
atom_coordinate_z(atom_197_6,0.0000).
atom_symbol(atom_197_6,c).
mass_difference(atom_197_6,0).
charge(atom_197_6,0).
atom_atom_mapping_number(atom_197_6,0).
is_atom(atom_197_7).
atom_number(molecule197,atom_197_7,7).
atom_coordinate_x(atom_197_7,9.9768).
atom_coordinate_y(atom_197_7,-3.4500).
atom_coordinate_z(atom_197_7,0.0000).
atom_symbol(atom_197_7,c).
mass_difference(atom_197_7,0).
charge(atom_197_7,0).
atom_atom_mapping_number(atom_197_7,0).
is_atom(atom_197_8).
atom_number(molecule197,atom_197_8,8).
atom_coordinate_x(atom_197_8,11.3116).
atom_coordinate_y(atom_197_8,-3.4500).
atom_coordinate_z(atom_197_8,0.0000).
atom_symbol(atom_197_8,o).
mass_difference(atom_197_8,0).
charge(atom_197_8,0).
atom_atom_mapping_number(atom_197_8,0).
is_atom(atom_197_9).
atom_number(molecule197,atom_197_9,9).
atom_coordinate_x(atom_197_9,9.3207).
atom_coordinate_y(atom_197_9,-4.6038).
atom_coordinate_z(atom_197_9,0.0000).
atom_symbol(atom_197_9,c).
mass_difference(atom_197_9,0).
charge(atom_197_9,0).
atom_atom_mapping_number(atom_197_9,0).
is_atom(atom_197_10).
atom_number(molecule197,atom_197_10,10).
atom_coordinate_x(atom_197_10,7.9860).
atom_coordinate_y(atom_197_10,-4.6038).
atom_coordinate_z(atom_197_10,0.0000).
atom_symbol(atom_197_10,c).
mass_difference(atom_197_10,0).
charge(atom_197_10,0).
atom_atom_mapping_number(atom_197_10,0).
is_atom(atom_197_11).
atom_number(molecule197,atom_197_11,11).
atom_coordinate_x(atom_197_11,5.3278).
atom_coordinate_y(atom_197_11,-4.6038).
atom_coordinate_z(atom_197_11,0.0000).
atom_symbol(atom_197_11,c).
mass_difference(atom_197_11,0).
charge(atom_197_11,0).
atom_atom_mapping_number(atom_197_11,0).
is_atom(atom_197_12).
atom_number(molecule197,atom_197_12,12).
atom_coordinate_x(atom_197_12,5.9838).
atom_coordinate_y(atom_197_12,-5.7576).
atom_coordinate_z(atom_197_12,0.0000).
atom_symbol(atom_197_12,c).
mass_difference(atom_197_12,0).
charge(atom_197_12,0).
atom_atom_mapping_number(atom_197_12,0).
is_atom(atom_197_13).
atom_number(molecule197,atom_197_13,13).
atom_coordinate_x(atom_197_13,5.9838).
atom_coordinate_y(atom_197_13,-1.1425).
atom_coordinate_z(atom_197_13,0.0000).
atom_symbol(atom_197_13,c).
mass_difference(atom_197_13,0).
charge(atom_197_13,0).
atom_atom_mapping_number(atom_197_13,0).
is_atom(atom_197_14).
atom_number(molecule197,atom_197_14,14).
atom_coordinate_x(atom_197_14,5.3278).
atom_coordinate_y(atom_197_14,0.0000).
atom_coordinate_z(atom_197_14,0.0000).
atom_symbol(atom_197_14,c).
mass_difference(atom_197_14,0).
charge(atom_197_14,0).
atom_atom_mapping_number(atom_197_14,0).
is_atom(atom_197_15).
atom_number(molecule197,atom_197_15,15).
atom_coordinate_x(atom_197_15,3.3256).
atom_coordinate_y(atom_197_15,-3.4500).
atom_coordinate_z(atom_197_15,0.0000).
atom_symbol(atom_197_15,c).
mass_difference(atom_197_15,0).
charge(atom_197_15,0).
atom_atom_mapping_number(atom_197_15,0).
is_atom(atom_197_16).
atom_number(molecule197,atom_197_16,16).
atom_coordinate_x(atom_197_16,1.9908).
atom_coordinate_y(atom_197_16,-3.4500).
atom_coordinate_z(atom_197_16,0.0000).
atom_symbol(atom_197_16,c).
mass_difference(atom_197_16,0).
charge(atom_197_16,0).
atom_atom_mapping_number(atom_197_16,0).
is_atom(atom_197_17).
atom_number(molecule197,atom_197_17,17).
atom_coordinate_x(atom_197_17,1.3348).
atom_coordinate_y(atom_197_17,-4.6038).
atom_coordinate_z(atom_197_17,0.0000).
atom_symbol(atom_197_17,c).
mass_difference(atom_197_17,0).
charge(atom_197_17,0).
atom_atom_mapping_number(atom_197_17,0).
is_atom(atom_197_18).
atom_number(molecule197,atom_197_18,18).
atom_coordinate_x(atom_197_18,1.3348).
atom_coordinate_y(atom_197_18,-2.2962).
atom_coordinate_z(atom_197_18,0.0000).
atom_symbol(atom_197_18,c).
mass_difference(atom_197_18,0).
charge(atom_197_18,0).
atom_atom_mapping_number(atom_197_18,0).
is_atom(atom_197_19).
atom_number(molecule197,atom_197_19,19).
atom_coordinate_x(atom_197_19,1.9908).
atom_coordinate_y(atom_197_19,-1.1425).
atom_coordinate_z(atom_197_19,0.0000).
atom_symbol(atom_197_19,c).
mass_difference(atom_197_19,0).
charge(atom_197_19,0).
atom_atom_mapping_number(atom_197_19,0).
is_atom(atom_197_20).
atom_number(molecule197,atom_197_20,20).
atom_coordinate_x(atom_197_20,3.3256).
atom_coordinate_y(atom_197_20,-1.1425).
atom_coordinate_z(atom_197_20,0.0000).
atom_symbol(atom_197_20,c).
mass_difference(atom_197_20,0).
charge(atom_197_20,0).
atom_atom_mapping_number(atom_197_20,0).
is_atom(atom_197_21).
atom_number(molecule197,atom_197_21,21).
atom_coordinate_x(atom_197_21,1.3348).
atom_coordinate_y(atom_197_21,0.0000).
atom_coordinate_z(atom_197_21,0.0000).
atom_symbol(atom_197_21,c).
mass_difference(atom_197_21,0).
charge(atom_197_21,0).
atom_atom_mapping_number(atom_197_21,0).
is_atom(atom_197_22).
atom_number(molecule197,atom_197_22,22).
atom_coordinate_x(atom_197_22,0.0000).
atom_coordinate_y(atom_197_22,-2.2962).
atom_coordinate_z(atom_197_22,0.0000).
atom_symbol(atom_197_22,o).
mass_difference(atom_197_22,0).
charge(atom_197_22,0).
atom_atom_mapping_number(atom_197_22,0).
dsstox_rid(molecule197,22504).
dsstox_cid(molecule197,2504).
dsstox_generic_sid(molecule197,22504).
% const72b457bdefd31a9749f99eb5cc8de50907c48bc4843a19fabf81d8c3 --> 197_NCTRER_v4b
dsstox_fileid(molecule197,const72b457bdefd31a9749f99eb5cc8de50907c48bc4843a19fabf81d8c3).
structure_formula(molecule197,c20h26o2).
structure_molecularweight(molecule197,298.4242).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule197,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule197,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule197,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constb7820c4b25fa9e2fabfc7770b73681c18119b68abbbd323f83463c52 --> 2,6-dimethyl hexestrol
testsubstance_chemicalname(molecule197,constb7820c4b25fa9e2fabfc7770b73681c18119b68abbbd323f83463c52).
testsubstance_casrn(molecule197,nocas).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule197,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constdf8171986de51b5b28b79eaa592982622d3c5cf056e9619696dc0ebf --> 4-[1-ethyl-2-(4-hydroxyphenyl)butyl]-2,6-dimethylphenol
structure_chemicalname_iupac(molecule197,constdf8171986de51b5b28b79eaa592982622d3c5cf056e9619696dc0ebf).
% const6e81b483393e7e3437e3500974e5b8992d9e40a91451d44bb4cbe367 --> C1(C(C(C2=CC=C(O)C=C2)CC)CC)=CC(C)=C(C(=C1)C)O
structure_smiles(molecule197,const6e81b483393e7e3437e3500974e5b8992d9e40a91451d44bb4cbe367).
% const6e81b483393e7e3437e3500974e5b8992d9e40a91451d44bb4cbe367 --> C1(C(C(C2=CC=C(O)C=C2)CC)CC)=CC(C)=C(C(=C1)C)O
structure_parent_smiles(molecule197,const6e81b483393e7e3437e3500974e5b8992d9e40a91451d44bb4cbe367).
% const236d3d207e42045c912aefdea912bdafd8f6f88a941a9f3a397af160 --> InChI=1/C20H26O2/c1-5-18(15-7-9-17(21)10-8-15)19(6-2)16-11-13(3)20(22)14(4)12-16/h7-12,18-19,21-22H,5-6H2,1-4H3
structure_inchi(molecule197,const236d3d207e42045c912aefdea912bdafd8f6f88a941a9f3a397af160).
% constca91dabd6090b1d77dcfcbed21cef78bbc65028dafaf37d0f5609925 --> LFDWPAGUFRPUIH-UHFFFAOYAV
structure_inchikey(molecule197,constca91dabd6090b1d77dcfcbed21cef78bbc65028dafaf37d0f5609925).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule197,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule197,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule197,rat).
% const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740 --> DES Hexestrol derivatives
chemclass_erb(molecule197,const5bb131ffaf5c17820f3296226406e10b72e58b1271afa2dc1dcdf740).
er_rba(molecule197,8.91).
log_er_rba(molecule197,0.95).
mean_er_rba_chemclass(molecule197,2.14).
f1_ring(molecule197,1).
f2_aromaticring(molecule197,1).
f3_phenolicring(molecule197,1).
f4_heteroatom(molecule197,0).
f5_phenol3nphenyl(molecule197,1).
f6_otherkeyfeatures(molecule197,0).
logp(molecule197,6.69).
% const5e2ac3c8e9877e870fc5b931fd514545cbaad11f78124e5bc220504f --> value of ER_RBA in Main citation reported in error
note_nctrer(molecule197,const5e2ac3c8e9877e870fc5b931fd514545cbaad11f78124e5bc220504f).
number_of_atoms(molecule198,22).
number_of_bonds(molecule198,24).
number_of_atom_lists(molecule198,0).
has_binding_with(atom_198_1,atom_198_2).
first_bound_atom(bond4150,atom_198_1).
second_bound_atom(bond4150,atom_198_2).
single_bond(bond4150).
non_stereo_bond(bond4150).
either_ring_or_chain_topology(bond4150).
unmarked(bond4150).
has_binding_with(atom_198_1,atom_198_8).
first_bound_atom(bond4151,atom_198_1).
second_bound_atom(bond4151,atom_198_8).
single_bond(bond4151).
non_stereo_bond(bond4151).
either_ring_or_chain_topology(bond4151).
unmarked(bond4151).
has_binding_with(atom_198_1,atom_198_22).
first_bound_atom(bond4152,atom_198_1).
second_bound_atom(bond4152,atom_198_22).
double_bond(bond4152).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4152).
either_ring_or_chain_topology(bond4152).
unmarked(bond4152).
has_binding_with(atom_198_2,atom_198_3).
first_bound_atom(bond4153,atom_198_2).
second_bound_atom(bond4153,atom_198_3).
double_bond(bond4153).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4153).
either_ring_or_chain_topology(bond4153).
unmarked(bond4153).
has_binding_with(atom_198_2,atom_198_14).
first_bound_atom(bond4154,atom_198_2).
second_bound_atom(bond4154,atom_198_14).
single_bond(bond4154).
non_stereo_bond(bond4154).
either_ring_or_chain_topology(bond4154).
unmarked(bond4154).
has_binding_with(atom_198_3,atom_198_4).
first_bound_atom(bond4155,atom_198_3).
second_bound_atom(bond4155,atom_198_4).
single_bond(bond4155).
non_stereo_bond(bond4155).
either_ring_or_chain_topology(bond4155).
unmarked(bond4155).
has_binding_with(atom_198_3,atom_198_6).
first_bound_atom(bond4156,atom_198_3).
second_bound_atom(bond4156,atom_198_6).
single_bond(bond4156).
non_stereo_bond(bond4156).
either_ring_or_chain_topology(bond4156).
unmarked(bond4156).
has_binding_with(atom_198_4,atom_198_5).
first_bound_atom(bond4157,atom_198_4).
second_bound_atom(bond4157,atom_198_5).
single_bond(bond4157).
non_stereo_bond(bond4157).
either_ring_or_chain_topology(bond4157).
unmarked(bond4157).
has_binding_with(atom_198_6,atom_198_7).
first_bound_atom(bond4158,atom_198_6).
second_bound_atom(bond4158,atom_198_7).
single_bond(bond4158).
non_stereo_bond(bond4158).
either_ring_or_chain_topology(bond4158).
unmarked(bond4158).
has_binding_with(atom_198_6,atom_198_12).
first_bound_atom(bond4159,atom_198_6).
second_bound_atom(bond4159,atom_198_12).
double_bond(bond4159).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4159).
either_ring_or_chain_topology(bond4159).
unmarked(bond4159).
has_binding_with(atom_198_7,atom_198_8).
first_bound_atom(bond4160,atom_198_7).
second_bound_atom(bond4160,atom_198_8).
single_bond(bond4160).
non_stereo_bond(bond4160).
either_ring_or_chain_topology(bond4160).
unmarked(bond4160).
has_binding_with(atom_198_7,atom_198_9).
first_bound_atom(bond4161,atom_198_7).
second_bound_atom(bond4161,atom_198_9).
double_bond(bond4161).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4161).
either_ring_or_chain_topology(bond4161).
unmarked(bond4161).
has_binding_with(atom_198_9,atom_198_10).
first_bound_atom(bond4162,atom_198_9).
second_bound_atom(bond4162,atom_198_10).
single_bond(bond4162).
non_stereo_bond(bond4162).
either_ring_or_chain_topology(bond4162).
unmarked(bond4162).
has_binding_with(atom_198_10,atom_198_11).
first_bound_atom(bond4163,atom_198_10).
second_bound_atom(bond4163,atom_198_11).
double_bond(bond4163).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4163).
either_ring_or_chain_topology(bond4163).
unmarked(bond4163).
has_binding_with(atom_198_10,atom_198_13).
first_bound_atom(bond4164,atom_198_10).
second_bound_atom(bond4164,atom_198_13).
single_bond(bond4164).
non_stereo_bond(bond4164).
either_ring_or_chain_topology(bond4164).
unmarked(bond4164).
has_binding_with(atom_198_11,atom_198_12).
first_bound_atom(bond4165,atom_198_11).
second_bound_atom(bond4165,atom_198_12).
single_bond(bond4165).
non_stereo_bond(bond4165).
either_ring_or_chain_topology(bond4165).
unmarked(bond4165).
has_binding_with(atom_198_14,atom_198_15).
first_bound_atom(bond4166,atom_198_14).
second_bound_atom(bond4166,atom_198_15).
single_bond(bond4166).
non_stereo_bond(bond4166).
either_ring_or_chain_topology(bond4166).
unmarked(bond4166).
has_binding_with(atom_198_14,atom_198_19).
first_bound_atom(bond4167,atom_198_14).
second_bound_atom(bond4167,atom_198_19).
double_bond(bond4167).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4167).
either_ring_or_chain_topology(bond4167).
unmarked(bond4167).
has_binding_with(atom_198_15,atom_198_16).
first_bound_atom(bond4168,atom_198_15).
second_bound_atom(bond4168,atom_198_16).
double_bond(bond4168).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4168).
either_ring_or_chain_topology(bond4168).
unmarked(bond4168).
has_binding_with(atom_198_16,atom_198_17).
first_bound_atom(bond4169,atom_198_16).
second_bound_atom(bond4169,atom_198_17).
single_bond(bond4169).
non_stereo_bond(bond4169).
either_ring_or_chain_topology(bond4169).
unmarked(bond4169).
has_binding_with(atom_198_17,atom_198_18).
first_bound_atom(bond4170,atom_198_17).
second_bound_atom(bond4170,atom_198_18).
double_bond(bond4170).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4170).
either_ring_or_chain_topology(bond4170).
unmarked(bond4170).
has_binding_with(atom_198_17,atom_198_20).
first_bound_atom(bond4171,atom_198_17).
second_bound_atom(bond4171,atom_198_20).
single_bond(bond4171).
non_stereo_bond(bond4171).
either_ring_or_chain_topology(bond4171).
unmarked(bond4171).
has_binding_with(atom_198_18,atom_198_19).
first_bound_atom(bond4172,atom_198_18).
second_bound_atom(bond4172,atom_198_19).
single_bond(bond4172).
non_stereo_bond(bond4172).
either_ring_or_chain_topology(bond4172).
unmarked(bond4172).
has_binding_with(atom_198_20,atom_198_21).
first_bound_atom(bond4173,atom_198_20).
second_bound_atom(bond4173,atom_198_21).
single_bond(bond4173).
non_stereo_bond(bond4173).
either_ring_or_chain_topology(bond4173).
unmarked(bond4173).
is_atom(atom_198_1).
atom_number(molecule198,atom_198_1,1).
atom_coordinate_x(atom_198_1,5.7600).
atom_coordinate_y(atom_198_1,-3.9859).
atom_coordinate_z(atom_198_1,0.0000).
atom_symbol(atom_198_1,c).
mass_difference(atom_198_1,0).
charge(atom_198_1,0).
atom_atom_mapping_number(atom_198_1,0).
is_atom(atom_198_2).
atom_number(molecule198,atom_198_2,2).
atom_coordinate_x(atom_198_2,5.7600).
atom_coordinate_y(atom_198_2,-2.6611).
atom_coordinate_z(atom_198_2,0.0000).
atom_symbol(atom_198_2,c).
mass_difference(atom_198_2,0).
charge(atom_198_2,0).
atom_atom_mapping_number(atom_198_2,0).
is_atom(atom_198_3).
atom_number(molecule198,atom_198_3,3).
atom_coordinate_x(atom_198_3,4.6080).
atom_coordinate_y(atom_198_3,-1.9929).
atom_coordinate_z(atom_198_3,0.0000).
atom_symbol(atom_198_3,c).
mass_difference(atom_198_3,0).
charge(atom_198_3,0).
atom_atom_mapping_number(atom_198_3,0).
is_atom(atom_198_4).
atom_number(molecule198,atom_198_4,4).
atom_coordinate_x(atom_198_4,4.6080).
atom_coordinate_y(atom_198_4,-0.6682).
atom_coordinate_z(atom_198_4,0.0000).
atom_symbol(atom_198_4,c).
mass_difference(atom_198_4,0).
charge(atom_198_4,0).
atom_atom_mapping_number(atom_198_4,0).
is_atom(atom_198_5).
atom_number(molecule198,atom_198_5,5).
atom_coordinate_x(atom_198_5,3.4560).
atom_coordinate_y(atom_198_5,0.0000).
atom_coordinate_z(atom_198_5,0.0000).
atom_symbol(atom_198_5,c).
mass_difference(atom_198_5,0).
charge(atom_198_5,0).
atom_atom_mapping_number(atom_198_5,0).
is_atom(atom_198_6).
atom_number(molecule198,atom_198_6,6).
atom_coordinate_x(atom_198_6,3.4560).
atom_coordinate_y(atom_198_6,-2.6611).
atom_coordinate_z(atom_198_6,0.0000).
atom_symbol(atom_198_6,c).
mass_difference(atom_198_6,0).
charge(atom_198_6,0).
atom_atom_mapping_number(atom_198_6,0).
is_atom(atom_198_7).
atom_number(molecule198,atom_198_7,7).
atom_coordinate_x(atom_198_7,3.4560).
atom_coordinate_y(atom_198_7,-3.9859).
atom_coordinate_z(atom_198_7,0.0000).
atom_symbol(atom_198_7,c).
mass_difference(atom_198_7,0).
charge(atom_198_7,0).
atom_atom_mapping_number(atom_198_7,0).
is_atom(atom_198_8).
atom_number(molecule198,atom_198_8,8).
atom_coordinate_x(atom_198_8,4.6080).
atom_coordinate_y(atom_198_8,-4.6541).
atom_coordinate_z(atom_198_8,0.0000).
atom_symbol(atom_198_8,o).
mass_difference(atom_198_8,0).
charge(atom_198_8,0).
atom_atom_mapping_number(atom_198_8,0).
is_atom(atom_198_9).
atom_number(molecule198,atom_198_9,9).
atom_coordinate_x(atom_198_9,2.3040).
atom_coordinate_y(atom_198_9,-4.6541).
atom_coordinate_z(atom_198_9,0.0000).
atom_symbol(atom_198_9,c).
mass_difference(atom_198_9,0).
charge(atom_198_9,0).
atom_atom_mapping_number(atom_198_9,0).
is_atom(atom_198_10).
atom_number(molecule198,atom_198_10,10).
atom_coordinate_x(atom_198_10,1.1520).
atom_coordinate_y(atom_198_10,-3.9859).
atom_coordinate_z(atom_198_10,0.0000).
atom_symbol(atom_198_10,c).
mass_difference(atom_198_10,0).
charge(atom_198_10,0).
atom_atom_mapping_number(atom_198_10,0).
is_atom(atom_198_11).
atom_number(molecule198,atom_198_11,11).
atom_coordinate_x(atom_198_11,1.1520).
atom_coordinate_y(atom_198_11,-2.6611).
atom_coordinate_z(atom_198_11,0.0000).
atom_symbol(atom_198_11,c).
mass_difference(atom_198_11,0).
charge(atom_198_11,0).
atom_atom_mapping_number(atom_198_11,0).
is_atom(atom_198_12).
atom_number(molecule198,atom_198_12,12).
atom_coordinate_x(atom_198_12,2.3040).
atom_coordinate_y(atom_198_12,-1.9929).
atom_coordinate_z(atom_198_12,0.0000).
atom_symbol(atom_198_12,c).
mass_difference(atom_198_12,0).
charge(atom_198_12,0).
atom_atom_mapping_number(atom_198_12,0).
is_atom(atom_198_13).
atom_number(molecule198,atom_198_13,13).
atom_coordinate_x(atom_198_13,0.0000).
atom_coordinate_y(atom_198_13,-4.6541).
atom_coordinate_z(atom_198_13,0.0000).
atom_symbol(atom_198_13,o).
mass_difference(atom_198_13,0).
charge(atom_198_13,0).
atom_atom_mapping_number(atom_198_13,0).
is_atom(atom_198_14).
atom_number(molecule198,atom_198_14,14).
atom_coordinate_x(atom_198_14,6.9120).
atom_coordinate_y(atom_198_14,-1.9929).
atom_coordinate_z(atom_198_14,0.0000).
atom_symbol(atom_198_14,c).
mass_difference(atom_198_14,0).
charge(atom_198_14,0).
atom_atom_mapping_number(atom_198_14,0).
is_atom(atom_198_15).
atom_number(molecule198,atom_198_15,15).
atom_coordinate_x(atom_198_15,6.9120).
atom_coordinate_y(atom_198_15,-0.6682).
atom_coordinate_z(atom_198_15,0.0000).
atom_symbol(atom_198_15,c).
mass_difference(atom_198_15,0).
charge(atom_198_15,0).
atom_atom_mapping_number(atom_198_15,0).
is_atom(atom_198_16).
atom_number(molecule198,atom_198_16,16).
atom_coordinate_x(atom_198_16,8.0640).
atom_coordinate_y(atom_198_16,0.0000).
atom_coordinate_z(atom_198_16,0.0000).
atom_symbol(atom_198_16,c).
mass_difference(atom_198_16,0).
charge(atom_198_16,0).
atom_atom_mapping_number(atom_198_16,0).
is_atom(atom_198_17).
atom_number(molecule198,atom_198_17,17).
atom_coordinate_x(atom_198_17,9.2159).
atom_coordinate_y(atom_198_17,-0.6682).
atom_coordinate_z(atom_198_17,0.0000).
atom_symbol(atom_198_17,c).
mass_difference(atom_198_17,0).
charge(atom_198_17,0).
atom_atom_mapping_number(atom_198_17,0).
is_atom(atom_198_18).
atom_number(molecule198,atom_198_18,18).
atom_coordinate_x(atom_198_18,9.2159).
atom_coordinate_y(atom_198_18,-1.9929).
atom_coordinate_z(atom_198_18,0.0000).
atom_symbol(atom_198_18,c).
mass_difference(atom_198_18,0).
charge(atom_198_18,0).
atom_atom_mapping_number(atom_198_18,0).
is_atom(atom_198_19).
atom_number(molecule198,atom_198_19,19).
atom_coordinate_x(atom_198_19,8.0640).
atom_coordinate_y(atom_198_19,-2.6611).
atom_coordinate_z(atom_198_19,0.0000).
atom_symbol(atom_198_19,c).
mass_difference(atom_198_19,0).
charge(atom_198_19,0).
atom_atom_mapping_number(atom_198_19,0).
is_atom(atom_198_20).
atom_number(molecule198,atom_198_20,20).
atom_coordinate_x(atom_198_20,10.3679).
atom_coordinate_y(atom_198_20,0.0000).
atom_coordinate_z(atom_198_20,0.0000).
atom_symbol(atom_198_20,o).
mass_difference(atom_198_20,0).
charge(atom_198_20,0).
atom_atom_mapping_number(atom_198_20,0).
is_atom(atom_198_21).
atom_number(molecule198,atom_198_21,21).
atom_coordinate_x(atom_198_21,11.5199).
atom_coordinate_y(atom_198_21,-0.6682).
atom_coordinate_z(atom_198_21,0.0000).
atom_symbol(atom_198_21,c).
mass_difference(atom_198_21,0).
charge(atom_198_21,0).
atom_atom_mapping_number(atom_198_21,0).
is_atom(atom_198_22).
atom_number(molecule198,atom_198_22,22).
atom_coordinate_x(atom_198_22,6.9120).
atom_coordinate_y(atom_198_22,-4.6541).
atom_coordinate_z(atom_198_22,0.0000).
atom_symbol(atom_198_22,o).
mass_difference(atom_198_22,0).
charge(atom_198_22,0).
atom_atom_mapping_number(atom_198_22,0).
dsstox_rid(molecule198,22505).
dsstox_cid(molecule198,2505).
dsstox_generic_sid(molecule198,22505).
% const492c5d541e1e2ec9dd75659b3374c4aa67f1850eccb3ccff261979d3 --> 198_NCTRER_v4b
dsstox_fileid(molecule198,const492c5d541e1e2ec9dd75659b3374c4aa67f1850eccb3ccff261979d3).
structure_formula(molecule198,c18h16o4).
structure_molecularweight(molecule198,296.322).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule198,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule198,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule198,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const727c06a7755d54440089dcce620ea75183f2a61a1a91fda30bd39823 --> 4-ethyl-7-OH-3-(p-methoxyphenyl)-dihydro-1-benzopyran-2-one
testsubstance_chemicalname(molecule198,const727c06a7755d54440089dcce620ea75183f2a61a1a91fda30bd39823).
% consta6800e0b66345fdaa3cfaa4f94d37965c3bcce01214fb96ab7f2db7d --> 5219-17-0
testsubstance_casrn(molecule198,consta6800e0b66345fdaa3cfaa4f94d37965c3bcce01214fb96ab7f2db7d).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule198,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% consta86894105e4714ffea748e47ce5e626a0b5bc8dcb80ff24865e71fbf --> 4-ethyl-7-hydroxy-3-(4-methoxyphenyl)-2H-chromen-2-one
structure_chemicalname_iupac(molecule198,consta86894105e4714ffea748e47ce5e626a0b5bc8dcb80ff24865e71fbf).
% constf48b2d4674ebbdd61ce2f8b7e5efc34eb0b3d7ff8fe32ae2d1aa01d0 --> C1(C(=C(CC)C2C(O1)=CC(=CC=2)O)C3C=CC(=CC=3)OC)=O
structure_smiles(molecule198,constf48b2d4674ebbdd61ce2f8b7e5efc34eb0b3d7ff8fe32ae2d1aa01d0).
% constf48b2d4674ebbdd61ce2f8b7e5efc34eb0b3d7ff8fe32ae2d1aa01d0 --> C1(C(=C(CC)C2C(O1)=CC(=CC=2)O)C3C=CC(=CC=3)OC)=O
structure_parent_smiles(molecule198,constf48b2d4674ebbdd61ce2f8b7e5efc34eb0b3d7ff8fe32ae2d1aa01d0).
% const7afda5576d052f4db84e31ac7e0cac3d5779a723a43c1b1b4c863450 --> InChI=1/C18H16O4/c1-3-14-15-9-6-12(19)10-16(15)22-18(20)17(14)11-4-7-13(21-2)8-5-11/h4-10,19H,3H2,1-2H3
structure_inchi(molecule198,const7afda5576d052f4db84e31ac7e0cac3d5779a723a43c1b1b4c863450).
% const033123eee4b84923a9434ac4b746ff6d6dffbecd74812d40bf39a725 --> OFVOGSOIXOYRRC-UHFFFAOYAC
structure_inchikey(molecule198,const033123eee4b84923a9434ac4b746ff6d6dffbecd74812d40bf39a725).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule198,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule198,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule198,rat).
% const5aafbf1eb9e57283304ebfc844e191ce609af6aa644afaf472210abd --> Phytoestrogens Coumestans
chemclass_erb(molecule198,const5aafbf1eb9e57283304ebfc844e191ce609af6aa644afaf472210abd).
er_rba(molecule198,0.891).
log_er_rba(molecule198,-0.05).
mean_er_rba_chemclass(molecule198,0.019).
f1_ring(molecule198,1).
f2_aromaticring(molecule198,1).
f3_phenolicring(molecule198,1).
f4_heteroatom(molecule198,0).
f5_phenol3nphenyl(molecule198,1).
f6_otherkeyfeatures(molecule198,0).
logp(molecule198,3.92).
number_of_atoms(molecule199,20).
number_of_bonds(molecule199,21).
number_of_atom_lists(molecule199,0).
has_binding_with(atom_199_1,atom_199_2).
first_bound_atom(bond4174,atom_199_1).
second_bound_atom(bond4174,atom_199_2).
single_bond(bond4174).
non_stereo_bond(bond4174).
either_ring_or_chain_topology(bond4174).
unmarked(bond4174).
has_binding_with(atom_199_1,atom_199_5).
first_bound_atom(bond4175,atom_199_1).
second_bound_atom(bond4175,atom_199_5).
single_bond(bond4175).
non_stereo_bond(bond4175).
either_ring_or_chain_topology(bond4175).
unmarked(bond4175).
has_binding_with(atom_199_1,atom_199_19).
first_bound_atom(bond4176,atom_199_1).
second_bound_atom(bond4176,atom_199_19).
single_bond(bond4176).
non_stereo_bond(bond4176).
either_ring_or_chain_topology(bond4176).
unmarked(bond4176).
has_binding_with(atom_199_1,atom_199_20).
first_bound_atom(bond4177,atom_199_1).
second_bound_atom(bond4177,atom_199_20).
single_bond(bond4177).
non_stereo_bond(bond4177).
either_ring_or_chain_topology(bond4177).
unmarked(bond4177).
has_binding_with(atom_199_2,atom_199_3).
first_bound_atom(bond4178,atom_199_2).
second_bound_atom(bond4178,atom_199_3).
double_bond(bond4178).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4178).
either_ring_or_chain_topology(bond4178).
unmarked(bond4178).
has_binding_with(atom_199_2,atom_199_4).
first_bound_atom(bond4179,atom_199_2).
second_bound_atom(bond4179,atom_199_4).
single_bond(bond4179).
non_stereo_bond(bond4179).
either_ring_or_chain_topology(bond4179).
unmarked(bond4179).
has_binding_with(atom_199_5,atom_199_6).
first_bound_atom(bond4180,atom_199_5).
second_bound_atom(bond4180,atom_199_6).
single_bond(bond4180).
non_stereo_bond(bond4180).
either_ring_or_chain_topology(bond4180).
unmarked(bond4180).
has_binding_with(atom_199_5,atom_199_17).
first_bound_atom(bond4181,atom_199_5).
second_bound_atom(bond4181,atom_199_17).
single_bond(bond4181).
single_bond_up_stereochemistry(bond4181).
either_ring_or_chain_topology(bond4181).
unmarked(bond4181).
has_binding_with(atom_199_6,atom_199_7).
first_bound_atom(bond4182,atom_199_6).
second_bound_atom(bond4182,atom_199_7).
double_bond(bond4182).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4182).
either_ring_or_chain_topology(bond4182).
unmarked(bond4182).
has_binding_with(atom_199_6,atom_199_15).
first_bound_atom(bond4183,atom_199_6).
second_bound_atom(bond4183,atom_199_15).
single_bond(bond4183).
non_stereo_bond(bond4183).
either_ring_or_chain_topology(bond4183).
unmarked(bond4183).
has_binding_with(atom_199_7,atom_199_8).
first_bound_atom(bond4184,atom_199_7).
second_bound_atom(bond4184,atom_199_8).
single_bond(bond4184).
non_stereo_bond(bond4184).
either_ring_or_chain_topology(bond4184).
unmarked(bond4184).
has_binding_with(atom_199_8,atom_199_9).
first_bound_atom(bond4185,atom_199_8).
second_bound_atom(bond4185,atom_199_9).
double_bond(bond4185).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4185).
either_ring_or_chain_topology(bond4185).
unmarked(bond4185).
has_binding_with(atom_199_8,atom_199_13).
first_bound_atom(bond4186,atom_199_8).
second_bound_atom(bond4186,atom_199_13).
single_bond(bond4186).
non_stereo_bond(bond4186).
either_ring_or_chain_topology(bond4186).
unmarked(bond4186).
has_binding_with(atom_199_9,atom_199_10).
first_bound_atom(bond4187,atom_199_9).
second_bound_atom(bond4187,atom_199_10).
single_bond(bond4187).
non_stereo_bond(bond4187).
either_ring_or_chain_topology(bond4187).
unmarked(bond4187).
has_binding_with(atom_199_10,atom_199_11).
first_bound_atom(bond4188,atom_199_10).
second_bound_atom(bond4188,atom_199_11).
double_bond(bond4188).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4188).
either_ring_or_chain_topology(bond4188).
unmarked(bond4188).
has_binding_with(atom_199_11,atom_199_12).
first_bound_atom(bond4189,atom_199_11).
second_bound_atom(bond4189,atom_199_12).
single_bond(bond4189).
non_stereo_bond(bond4189).
either_ring_or_chain_topology(bond4189).
unmarked(bond4189).
has_binding_with(atom_199_11,atom_199_16).
first_bound_atom(bond4190,atom_199_11).
second_bound_atom(bond4190,atom_199_16).
single_bond(bond4190).
non_stereo_bond(bond4190).
either_ring_or_chain_topology(bond4190).
unmarked(bond4190).
has_binding_with(atom_199_12,atom_199_13).
first_bound_atom(bond4191,atom_199_12).
second_bound_atom(bond4191,atom_199_13).
double_bond(bond4191).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4191).
either_ring_or_chain_topology(bond4191).
unmarked(bond4191).
has_binding_with(atom_199_13,atom_199_14).
first_bound_atom(bond4192,atom_199_13).
second_bound_atom(bond4192,atom_199_14).
single_bond(bond4192).
non_stereo_bond(bond4192).
either_ring_or_chain_topology(bond4192).
unmarked(bond4192).
has_binding_with(atom_199_14,atom_199_15).
first_bound_atom(bond4193,atom_199_14).
second_bound_atom(bond4193,atom_199_15).
double_bond(bond4193).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4193).
either_ring_or_chain_topology(bond4193).
unmarked(bond4193).
has_binding_with(atom_199_17,atom_199_18).
first_bound_atom(bond4194,atom_199_17).
second_bound_atom(bond4194,atom_199_18).
single_bond(bond4194).
non_stereo_bond(bond4194).
either_ring_or_chain_topology(bond4194).
unmarked(bond4194).
is_atom(atom_199_1).
atom_number(molecule199,atom_199_1,1).
atom_coordinate_x(atom_199_1,7.9792).
atom_coordinate_y(atom_199_1,-1.1634).
atom_coordinate_z(atom_199_1,0.0000).
atom_symbol(atom_199_1,c).
mass_difference(atom_199_1,0).
charge(atom_199_1,0).
atom_atom_mapping_number(atom_199_1,0).
is_atom(atom_199_2).
atom_number(molecule199,atom_199_2,2).
atom_coordinate_x(atom_199_2,9.1427).
atom_coordinate_y(atom_199_2,-1.8224).
atom_coordinate_z(atom_199_2,0.0000).
atom_symbol(atom_199_2,c).
mass_difference(atom_199_2,0).
charge(atom_199_2,0).
atom_atom_mapping_number(atom_199_2,0).
is_atom(atom_199_3).
atom_number(molecule199,atom_199_3,3).
atom_coordinate_x(atom_199_3,9.1427).
atom_coordinate_y(atom_199_3,-3.1505).
atom_coordinate_z(atom_199_3,0.0000).
atom_symbol(atom_199_3,o).
mass_difference(atom_199_3,0).
charge(atom_199_3,0).
atom_atom_mapping_number(atom_199_3,0).
is_atom(atom_199_4).
atom_number(molecule199,atom_199_4,4).
atom_coordinate_x(atom_199_4,10.2958).
atom_coordinate_y(atom_199_4,-1.1634).
atom_coordinate_z(atom_199_4,0.0000).
atom_symbol(atom_199_4,o).
mass_difference(atom_199_4,0).
charge(atom_199_4,0).
atom_atom_mapping_number(atom_199_4,0).
is_atom(atom_199_5).
atom_number(molecule199,atom_199_5,5).
atom_coordinate_x(atom_199_5,7.3203).
atom_coordinate_y(atom_199_5,-2.2960).
atom_coordinate_z(atom_199_5,0.0000).
atom_symbol(atom_199_5,c).
mass_difference(atom_199_5,0).
charge(atom_199_5,0).
atom_atom_mapping_number(atom_199_5,0).
is_atom(atom_199_6).
atom_number(molecule199,atom_199_6,6).
atom_coordinate_x(atom_199_6,5.9921).
atom_coordinate_y(atom_199_6,-2.2960).
atom_coordinate_z(atom_199_6,0.0000).
atom_symbol(atom_199_6,c).
mass_difference(atom_199_6,0).
charge(atom_199_6,0).
atom_atom_mapping_number(atom_199_6,0).
is_atom(atom_199_7).
atom_number(molecule199,atom_199_7,7).
atom_coordinate_x(atom_199_7,5.3126).
atom_coordinate_y(atom_199_7,-3.4594).
atom_coordinate_z(atom_199_7,0.0000).
atom_symbol(atom_199_7,c).
mass_difference(atom_199_7,0).
charge(atom_199_7,0).
atom_atom_mapping_number(atom_199_7,0).
is_atom(atom_199_8).
atom_number(molecule199,atom_199_8,8).
atom_coordinate_x(atom_199_8,3.9948).
atom_coordinate_y(atom_199_8,-3.4594).
atom_coordinate_z(atom_199_8,0.0000).
atom_symbol(atom_199_8,c).
mass_difference(atom_199_8,0).
charge(atom_199_8,0).
atom_atom_mapping_number(atom_199_8,0).
is_atom(atom_199_9).
atom_number(molecule199,atom_199_9,9).
atom_coordinate_x(atom_199_9,3.3255).
atom_coordinate_y(atom_199_9,-4.6125).
atom_coordinate_z(atom_199_9,0.0000).
atom_symbol(atom_199_9,c).
mass_difference(atom_199_9,0).
charge(atom_199_9,0).
atom_atom_mapping_number(atom_199_9,0).
is_atom(atom_199_10).
atom_number(molecule199,atom_199_10,10).
atom_coordinate_x(atom_199_10,1.9871).
atom_coordinate_y(atom_199_10,-4.6125).
atom_coordinate_z(atom_199_10,0.0000).
atom_symbol(atom_199_10,c).
mass_difference(atom_199_10,0).
charge(atom_199_10,0).
atom_atom_mapping_number(atom_199_10,0).
is_atom(atom_199_11).
atom_number(molecule199,atom_199_11,11).
atom_coordinate_x(atom_199_11,1.3282).
atom_coordinate_y(atom_199_11,-3.4594).
atom_coordinate_z(atom_199_11,0.0000).
atom_symbol(atom_199_11,c).
mass_difference(atom_199_11,0).
charge(atom_199_11,0).
atom_atom_mapping_number(atom_199_11,0).
is_atom(atom_199_12).
atom_number(molecule199,atom_199_12,12).
atom_coordinate_x(atom_199_12,1.9871).
atom_coordinate_y(atom_199_12,-2.2960).
atom_coordinate_z(atom_199_12,0.0000).
atom_symbol(atom_199_12,c).
mass_difference(atom_199_12,0).
charge(atom_199_12,0).
atom_atom_mapping_number(atom_199_12,0).
is_atom(atom_199_13).
atom_number(molecule199,atom_199_13,13).
atom_coordinate_x(atom_199_13,3.3255).
atom_coordinate_y(atom_199_13,-2.2960).
atom_coordinate_z(atom_199_13,0.0000).
atom_symbol(atom_199_13,c).
mass_difference(atom_199_13,0).
charge(atom_199_13,0).
atom_atom_mapping_number(atom_199_13,0).
is_atom(atom_199_14).
atom_number(molecule199,atom_199_14,14).
atom_coordinate_x(atom_199_14,3.9948).
atom_coordinate_y(atom_199_14,-1.1634).
atom_coordinate_z(atom_199_14,0.0000).
atom_symbol(atom_199_14,c).
mass_difference(atom_199_14,0).
charge(atom_199_14,0).
atom_atom_mapping_number(atom_199_14,0).
is_atom(atom_199_15).
atom_number(molecule199,atom_199_15,15).
atom_coordinate_x(atom_199_15,5.3126).
atom_coordinate_y(atom_199_15,-1.1634).
atom_coordinate_z(atom_199_15,0.0000).
atom_symbol(atom_199_15,c).
mass_difference(atom_199_15,0).
charge(atom_199_15,0).
atom_atom_mapping_number(atom_199_15,0).
is_atom(atom_199_16).
atom_number(molecule199,atom_199_16,16).
atom_coordinate_x(atom_199_16,0.0000).
atom_coordinate_y(atom_199_16,-3.4594).
atom_coordinate_z(atom_199_16,0.0000).
atom_symbol(atom_199_16,o).
mass_difference(atom_199_16,0).
charge(atom_199_16,0).
atom_atom_mapping_number(atom_199_16,0).
is_atom(atom_199_17).
atom_number(molecule199,atom_199_17,17).
atom_coordinate_x(atom_199_17,7.9792).
atom_coordinate_y(atom_199_17,-3.4594).
atom_coordinate_z(atom_199_17,0.0000).
atom_symbol(atom_199_17,c).
mass_difference(atom_199_17,0).
charge(atom_199_17,0).
atom_atom_mapping_number(atom_199_17,0).
is_atom(atom_199_18).
atom_number(molecule199,atom_199_18,18).
atom_coordinate_x(atom_199_18,7.3203).
atom_coordinate_y(atom_199_18,-4.6125).
atom_coordinate_z(atom_199_18,0.0000).
atom_symbol(atom_199_18,c).
mass_difference(atom_199_18,0).
charge(atom_199_18,0).
atom_atom_mapping_number(atom_199_18,0).
is_atom(atom_199_19).
atom_number(molecule199,atom_199_19,19).
atom_coordinate_x(atom_199_19,8.6588).
atom_coordinate_y(atom_199_19,0.0000).
atom_coordinate_z(atom_199_19,0.0000).
atom_symbol(atom_199_19,c).
mass_difference(atom_199_19,0).
charge(atom_199_19,0).
atom_atom_mapping_number(atom_199_19,0).
is_atom(atom_199_20).
atom_number(molecule199,atom_199_20,20).
atom_coordinate_x(atom_199_20,6.8467).
atom_coordinate_y(atom_199_20,-0.4839).
atom_coordinate_z(atom_199_20,0.0000).
atom_symbol(atom_199_20,c).
mass_difference(atom_199_20,0).
charge(atom_199_20,0).
atom_atom_mapping_number(atom_199_20,0).
dsstox_rid(molecule199,22506).
dsstox_cid(molecule199,2506).
dsstox_generic_sid(molecule199,22506).
% const0905fc048720f9ec9596af921b21818d5e8f5821e3001139c3b217e4 --> 199_NCTRER_v4b
dsstox_fileid(molecule199,const0905fc048720f9ec9596af921b21818d5e8f5821e3001139c3b217e4).
structure_formula(molecule199,c17h20o3).
structure_molecularweight(molecule199,272.3432).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule199,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule199,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule199,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const9b1bac8a653128ba793a360057da2b36bbf4ee141652ddca537a701a --> alpha,alpha-dimethyl-beta-ethyl allenolic acid
testsubstance_chemicalname(molecule199,const9b1bac8a653128ba793a360057da2b36bbf4ee141652ddca537a701a).
% const6d86bcc14f244fe9b1c3f0c69e2dc21bb88272935f073d0cef009a20 --> 65118-81-2
testsubstance_casrn(molecule199,const6d86bcc14f244fe9b1c3f0c69e2dc21bb88272935f073d0cef009a20).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule199,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule199,stereochem).
% const88e0f27ffdf76e62ed48fee3295de77c09420ff0835f29ed9c5c5444 --> (3S)-3-(6-hydroxy-2-naphthyl)-2,2-dimethylpentanoic acid
structure_chemicalname_iupac(molecule199,const88e0f27ffdf76e62ed48fee3295de77c09420ff0835f29ed9c5c5444).
% const14a2c255282ab7cfbdcff082756b5125e2f5e69fe4bd2381231d51ff --> O=C(O)C(C)(C)[C@@H](CC)C2=CC1=CC=C(O)C=C1C=C2
structure_smiles(molecule199,const14a2c255282ab7cfbdcff082756b5125e2f5e69fe4bd2381231d51ff).
% const14a2c255282ab7cfbdcff082756b5125e2f5e69fe4bd2381231d51ff --> O=C(O)C(C)(C)[C@@H](CC)C2=CC1=CC=C(O)C=C1C=C2
structure_parent_smiles(molecule199,const14a2c255282ab7cfbdcff082756b5125e2f5e69fe4bd2381231d51ff).
% const45538bdd07c28584dc79d4c29e4958ae4b941e8177b9c62e1a4dd10b --> InChI=1/C17H20O3/c1-4-15(17(2,3)16(19)20)13-6-5-12-10-14(18)8-7-11(12)9-13/h5-10,15,18H,4H2,1-3H3,(H,19,20)/t15-/m0/s1/f/h19H
structure_inchi(molecule199,const45538bdd07c28584dc79d4c29e4958ae4b941e8177b9c62e1a4dd10b).
% constc0880b47df6e5f075c5103e985024f3a97791812916a6af6eb79b020 --> OKLBSPJQRWHBMY-CMPMBVLYDR
structure_inchikey(molecule199,constc0880b47df6e5f075c5103e985024f3a97791812916a6af6eb79b020).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule199,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule199,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule199,rat).
chemclass_erb(molecule199,misc).
er_rba(molecule199,0.955).
log_er_rba(molecule199,-0.02).
f1_ring(molecule199,1).
f2_aromaticring(molecule199,1).
f3_phenolicring(molecule199,1).
f4_heteroatom(molecule199,0).
f5_phenol3nphenyl(molecule199,0).
f6_otherkeyfeatures(molecule199,1).
logp(molecule199,4.76).
% constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b --> structure modified v4b
note_nctrer(molecule199,constecaef62c498e3fa9432500095694507fa5d135e87b6d92cb5e1f863b).
number_of_atoms(molecule200,15).
number_of_bonds(molecule200,16).
number_of_atom_lists(molecule200,0).
has_binding_with(atom_200_1,atom_200_2).
first_bound_atom(bond4195,atom_200_1).
second_bound_atom(bond4195,atom_200_2).
single_bond(bond4195).
non_stereo_bond(bond4195).
either_ring_or_chain_topology(bond4195).
unmarked(bond4195).
has_binding_with(atom_200_2,atom_200_3).
first_bound_atom(bond4196,atom_200_2).
second_bound_atom(bond4196,atom_200_3).
double_bond(bond4196).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4196).
either_ring_or_chain_topology(bond4196).
unmarked(bond4196).
has_binding_with(atom_200_2,atom_200_7).
first_bound_atom(bond4197,atom_200_2).
second_bound_atom(bond4197,atom_200_7).
single_bond(bond4197).
non_stereo_bond(bond4197).
either_ring_or_chain_topology(bond4197).
unmarked(bond4197).
has_binding_with(atom_200_3,atom_200_4).
first_bound_atom(bond4198,atom_200_3).
second_bound_atom(bond4198,atom_200_4).
single_bond(bond4198).
non_stereo_bond(bond4198).
either_ring_or_chain_topology(bond4198).
unmarked(bond4198).
has_binding_with(atom_200_4,atom_200_5).
first_bound_atom(bond4199,atom_200_4).
second_bound_atom(bond4199,atom_200_5).
double_bond(bond4199).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4199).
either_ring_or_chain_topology(bond4199).
unmarked(bond4199).
has_binding_with(atom_200_5,atom_200_6).
first_bound_atom(bond4200,atom_200_5).
second_bound_atom(bond4200,atom_200_6).
single_bond(bond4200).
non_stereo_bond(bond4200).
either_ring_or_chain_topology(bond4200).
unmarked(bond4200).
has_binding_with(atom_200_5,atom_200_8).
first_bound_atom(bond4201,atom_200_5).
second_bound_atom(bond4201,atom_200_8).
single_bond(bond4201).
non_stereo_bond(bond4201).
either_ring_or_chain_topology(bond4201).
unmarked(bond4201).
has_binding_with(atom_200_6,atom_200_7).
first_bound_atom(bond4202,atom_200_6).
second_bound_atom(bond4202,atom_200_7).
double_bond(bond4202).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4202).
either_ring_or_chain_topology(bond4202).
unmarked(bond4202).
has_binding_with(atom_200_8,atom_200_9).
first_bound_atom(bond4203,atom_200_8).
second_bound_atom(bond4203,atom_200_9).
single_bond(bond4203).
non_stereo_bond(bond4203).
either_ring_or_chain_topology(bond4203).
unmarked(bond4203).
has_binding_with(atom_200_9,atom_200_10).
first_bound_atom(bond4204,atom_200_9).
second_bound_atom(bond4204,atom_200_10).
single_bond(bond4204).
non_stereo_bond(bond4204).
either_ring_or_chain_topology(bond4204).
unmarked(bond4204).
has_binding_with(atom_200_10,atom_200_11).
first_bound_atom(bond4205,atom_200_10).
second_bound_atom(bond4205,atom_200_11).
double_bond(bond4205).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4205).
either_ring_or_chain_topology(bond4205).
unmarked(bond4205).
has_binding_with(atom_200_10,atom_200_15).
first_bound_atom(bond4206,atom_200_10).
second_bound_atom(bond4206,atom_200_15).
single_bond(bond4206).
non_stereo_bond(bond4206).
either_ring_or_chain_topology(bond4206).
unmarked(bond4206).
has_binding_with(atom_200_11,atom_200_12).
first_bound_atom(bond4207,atom_200_11).
second_bound_atom(bond4207,atom_200_12).
single_bond(bond4207).
non_stereo_bond(bond4207).
either_ring_or_chain_topology(bond4207).
unmarked(bond4207).
has_binding_with(atom_200_12,atom_200_13).
first_bound_atom(bond4208,atom_200_12).
second_bound_atom(bond4208,atom_200_13).
double_bond(bond4208).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4208).
either_ring_or_chain_topology(bond4208).
unmarked(bond4208).
has_binding_with(atom_200_13,atom_200_14).
first_bound_atom(bond4209,atom_200_13).
second_bound_atom(bond4209,atom_200_14).
single_bond(bond4209).
non_stereo_bond(bond4209).
either_ring_or_chain_topology(bond4209).
unmarked(bond4209).
has_binding_with(atom_200_14,atom_200_15).
first_bound_atom(bond4210,atom_200_14).
second_bound_atom(bond4210,atom_200_15).
double_bond(bond4210).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4210).
either_ring_or_chain_topology(bond4210).
unmarked(bond4210).
is_atom(atom_200_1).
atom_number(molecule200,atom_200_1,1).
atom_coordinate_x(atom_200_1,9.9758).
atom_coordinate_y(atom_200_1,-2.3044).
atom_coordinate_z(atom_200_1,0.0000).
atom_symbol(atom_200_1,o).
mass_difference(atom_200_1,0).
charge(atom_200_1,0).
atom_atom_mapping_number(atom_200_1,0).
is_atom(atom_200_2).
atom_number(molecule200,atom_200_2,2).
atom_coordinate_x(atom_200_2,8.6490).
atom_coordinate_y(atom_200_2,-2.3044).
atom_coordinate_z(atom_200_2,0.0000).
atom_symbol(atom_200_2,c).
mass_difference(atom_200_2,0).
charge(atom_200_2,0).
atom_atom_mapping_number(atom_200_2,0).
is_atom(atom_200_3).
atom_number(molecule200,atom_200_3,3).
atom_coordinate_x(atom_200_3,7.9806).
atom_coordinate_y(atom_200_3,-3.4516).
atom_coordinate_z(atom_200_3,0.0000).
atom_symbol(atom_200_3,c).
mass_difference(atom_200_3,0).
charge(atom_200_3,0).
atom_atom_mapping_number(atom_200_3,0).
is_atom(atom_200_4).
atom_number(molecule200,atom_200_4,4).
atom_coordinate_x(atom_200_4,6.6538).
atom_coordinate_y(atom_200_4,-3.4516).
atom_coordinate_z(atom_200_4,0.0000).
atom_symbol(atom_200_4,c).
mass_difference(atom_200_4,0).
charge(atom_200_4,0).
atom_atom_mapping_number(atom_200_4,0).
is_atom(atom_200_5).
atom_number(molecule200,atom_200_5,5).
atom_coordinate_x(atom_200_5,5.9855).
atom_coordinate_y(atom_200_5,-2.3044).
atom_coordinate_z(atom_200_5,0.0000).
atom_symbol(atom_200_5,c).
mass_difference(atom_200_5,0).
charge(atom_200_5,0).
atom_atom_mapping_number(atom_200_5,0).
is_atom(atom_200_6).
atom_number(molecule200,atom_200_6,6).
atom_coordinate_x(atom_200_6,6.6538).
atom_coordinate_y(atom_200_6,-1.1472).
atom_coordinate_z(atom_200_6,0.0000).
atom_symbol(atom_200_6,c).
mass_difference(atom_200_6,0).
charge(atom_200_6,0).
atom_atom_mapping_number(atom_200_6,0).
is_atom(atom_200_7).
atom_number(molecule200,atom_200_7,7).
atom_coordinate_x(atom_200_7,7.9806).
atom_coordinate_y(atom_200_7,-1.1472).
atom_coordinate_z(atom_200_7,0.0000).
atom_symbol(atom_200_7,c).
mass_difference(atom_200_7,0).
charge(atom_200_7,0).
atom_atom_mapping_number(atom_200_7,0).
is_atom(atom_200_8).
atom_number(molecule200,atom_200_8,8).
atom_coordinate_x(atom_200_8,4.6587).
atom_coordinate_y(atom_200_8,-2.3044).
atom_coordinate_z(atom_200_8,0.0000).
atom_symbol(atom_200_8,o).
mass_difference(atom_200_8,0).
charge(atom_200_8,0).
atom_atom_mapping_number(atom_200_8,0).
is_atom(atom_200_9).
atom_number(molecule200,atom_200_9,9).
atom_coordinate_x(atom_200_9,3.9903).
atom_coordinate_y(atom_200_9,-1.1472).
atom_coordinate_z(atom_200_9,0.0000).
atom_symbol(atom_200_9,c).
mass_difference(atom_200_9,0).
charge(atom_200_9,0).
atom_atom_mapping_number(atom_200_9,0).
is_atom(atom_200_10).
atom_number(molecule200,atom_200_10,10).
atom_coordinate_x(atom_200_10,2.6635).
atom_coordinate_y(atom_200_10,-1.1472).
atom_coordinate_z(atom_200_10,0.0000).
atom_symbol(atom_200_10,c).
mass_difference(atom_200_10,0).
charge(atom_200_10,0).
atom_atom_mapping_number(atom_200_10,0).
is_atom(atom_200_11).
atom_number(molecule200,atom_200_11,11).
atom_coordinate_x(atom_200_11,1.9952).
atom_coordinate_y(atom_200_11,-2.3044).
atom_coordinate_z(atom_200_11,0.0000).
atom_symbol(atom_200_11,c).
mass_difference(atom_200_11,0).
charge(atom_200_11,0).
atom_atom_mapping_number(atom_200_11,0).
is_atom(atom_200_12).
atom_number(molecule200,atom_200_12,12).
atom_coordinate_x(atom_200_12,0.6684).
atom_coordinate_y(atom_200_12,-2.3044).
atom_coordinate_z(atom_200_12,0.0000).
atom_symbol(atom_200_12,c).
mass_difference(atom_200_12,0).
charge(atom_200_12,0).
atom_atom_mapping_number(atom_200_12,0).
is_atom(atom_200_13).
atom_number(molecule200,atom_200_13,13).
atom_coordinate_x(atom_200_13,0.0000).
atom_coordinate_y(atom_200_13,-1.1472).
atom_coordinate_z(atom_200_13,0.0000).
atom_symbol(atom_200_13,c).
mass_difference(atom_200_13,0).
charge(atom_200_13,0).
atom_atom_mapping_number(atom_200_13,0).
is_atom(atom_200_14).
atom_number(molecule200,atom_200_14,14).
atom_coordinate_x(atom_200_14,0.6684).
atom_coordinate_y(atom_200_14,0.0000).
atom_coordinate_z(atom_200_14,0.0000).
atom_symbol(atom_200_14,c).
mass_difference(atom_200_14,0).
charge(atom_200_14,0).
atom_atom_mapping_number(atom_200_14,0).
is_atom(atom_200_15).
atom_number(molecule200,atom_200_15,15).
atom_coordinate_x(atom_200_15,1.9952).
atom_coordinate_y(atom_200_15,0.0000).
atom_coordinate_z(atom_200_15,0.0000).
atom_symbol(atom_200_15,c).
mass_difference(atom_200_15,0).
charge(atom_200_15,0).
atom_atom_mapping_number(atom_200_15,0).
dsstox_rid(molecule200,22507).
dsstox_cid(molecule200,717).
dsstox_generic_sid(molecule200,20717).
% consta4db2f81e9824f09c0c745f8e2862762823920f59417c08fe1d0235c --> 200_NCTRER_v4b
dsstox_fileid(molecule200,consta4db2f81e9824f09c0c745f8e2862762823920f59417c08fe1d0235c).
structure_formula(molecule200,c13h12o2).
structure_molecularweight(molecule200,200.2332).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule200,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule200,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule200,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constaf7dc9ea0a0d017262cdd746302e1b0aae40957f1f7ba56ed6bc7c3d --> 4-(benzyloxyl)phenol
testsubstance_chemicalname(molecule200,constaf7dc9ea0a0d017262cdd746302e1b0aae40957f1f7ba56ed6bc7c3d).
% consta753ea54b96eb4211e25bfd6c4d16daa83e4a6d143912adb95d96e43 --> 103-16-2
testsubstance_casrn(molecule200,consta753ea54b96eb4211e25bfd6c4d16daa83e4a6d143912adb95d96e43).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule200,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const3a7f90dd48ab9388dad2221b6bb50c3cbfc7cd5783eb2e081882d77a --> 4-(benzyloxy)phenol
structure_chemicalname_iupac(molecule200,const3a7f90dd48ab9388dad2221b6bb50c3cbfc7cd5783eb2e081882d77a).
% const41aac5fa9afb9eecc47b097bb5a2c51ff06a37d901d117fcc35f71ea --> OC1=CC=C(C=C1)OCC2=CC=CC=C2
structure_smiles(molecule200,const41aac5fa9afb9eecc47b097bb5a2c51ff06a37d901d117fcc35f71ea).
% const41aac5fa9afb9eecc47b097bb5a2c51ff06a37d901d117fcc35f71ea --> OC1=CC=C(C=C1)OCC2=CC=CC=C2
structure_parent_smiles(molecule200,const41aac5fa9afb9eecc47b097bb5a2c51ff06a37d901d117fcc35f71ea).
% constd0b657261c54b6ff5bafa9f5ff1a0beb00de42a1fe43ecc7741ecd21 --> InChI=1/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2
structure_inchi(molecule200,constd0b657261c54b6ff5bafa9f5ff1a0beb00de42a1fe43ecc7741ecd21).
% const77e4d9f64c0ff7e412f4d029d38a4e75b154693262e7b4b0cdc3f7e9 --> VYQNWZOUAUKGHI-UHFFFAOYAB
structure_inchikey(molecule200,const77e4d9f64c0ff7e412f4d029d38a4e75b154693262e7b4b0cdc3f7e9).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule200,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule200,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule200,rat).
% constdb456a0932489d929b9db177eee6e341a1f10c67c3022c5e1d5d42ee --> Phenols Alkyloxy
chemclass_erb(molecule200,constdb456a0932489d929b9db177eee6e341a1f10c67c3022c5e1d5d42ee).
er_rba(molecule200,0.00036).
log_er_rba(molecule200,-3.44).
mean_er_rba_chemclass(molecule200,0.00088).
f1_ring(molecule200,1).
f2_aromaticring(molecule200,1).
f3_phenolicring(molecule200,1).
f4_heteroatom(molecule200,0).
f5_phenol3nphenyl(molecule200,1).
f6_otherkeyfeatures(molecule200,0).
logp(molecule200,3.3).
number_of_atoms(molecule201,19).
number_of_bonds(molecule201,19).
number_of_atom_lists(molecule201,0).
has_binding_with(atom_201_1,atom_201_2).
first_bound_atom(bond4211,atom_201_1).
second_bound_atom(bond4211,atom_201_2).
double_bond(bond4211).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4211).
either_ring_or_chain_topology(bond4211).
unmarked(bond4211).
has_binding_with(atom_201_1,atom_201_6).
first_bound_atom(bond4212,atom_201_1).
second_bound_atom(bond4212,atom_201_6).
single_bond(bond4212).
non_stereo_bond(bond4212).
either_ring_or_chain_topology(bond4212).
unmarked(bond4212).
has_binding_with(atom_201_1,atom_201_19).
first_bound_atom(bond4213,atom_201_1).
second_bound_atom(bond4213,atom_201_19).
single_bond(bond4213).
non_stereo_bond(bond4213).
either_ring_or_chain_topology(bond4213).
unmarked(bond4213).
has_binding_with(atom_201_2,atom_201_3).
first_bound_atom(bond4214,atom_201_2).
second_bound_atom(bond4214,atom_201_3).
single_bond(bond4214).
non_stereo_bond(bond4214).
either_ring_or_chain_topology(bond4214).
unmarked(bond4214).
has_binding_with(atom_201_3,atom_201_4).
first_bound_atom(bond4215,atom_201_3).
second_bound_atom(bond4215,atom_201_4).
double_bond(bond4215).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4215).
either_ring_or_chain_topology(bond4215).
unmarked(bond4215).
has_binding_with(atom_201_4,atom_201_5).
first_bound_atom(bond4216,atom_201_4).
second_bound_atom(bond4216,atom_201_5).
single_bond(bond4216).
non_stereo_bond(bond4216).
either_ring_or_chain_topology(bond4216).
unmarked(bond4216).
has_binding_with(atom_201_4,atom_201_7).
first_bound_atom(bond4217,atom_201_4).
second_bound_atom(bond4217,atom_201_7).
single_bond(bond4217).
non_stereo_bond(bond4217).
either_ring_or_chain_topology(bond4217).
unmarked(bond4217).
has_binding_with(atom_201_5,atom_201_6).
first_bound_atom(bond4218,atom_201_5).
second_bound_atom(bond4218,atom_201_6).
double_bond(bond4218).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4218).
either_ring_or_chain_topology(bond4218).
unmarked(bond4218).
has_binding_with(atom_201_7,atom_201_8).
first_bound_atom(bond4219,atom_201_7).
second_bound_atom(bond4219,atom_201_8).
single_bond(bond4219).
non_stereo_bond(bond4219).
either_ring_or_chain_topology(bond4219).
unmarked(bond4219).
has_binding_with(atom_201_8,atom_201_9).
first_bound_atom(bond4220,atom_201_8).
second_bound_atom(bond4220,atom_201_9).
single_bond(bond4220).
non_stereo_bond(bond4220).
either_ring_or_chain_topology(bond4220).
unmarked(bond4220).
has_binding_with(atom_201_9,atom_201_10).
first_bound_atom(bond4221,atom_201_9).
second_bound_atom(bond4221,atom_201_10).
single_bond(bond4221).
non_stereo_bond(bond4221).
either_ring_or_chain_topology(bond4221).
unmarked(bond4221).
has_binding_with(atom_201_10,atom_201_11).
first_bound_atom(bond4222,atom_201_10).
second_bound_atom(bond4222,atom_201_11).
single_bond(bond4222).
non_stereo_bond(bond4222).
either_ring_or_chain_topology(bond4222).
unmarked(bond4222).
has_binding_with(atom_201_11,atom_201_12).
first_bound_atom(bond4223,atom_201_11).
second_bound_atom(bond4223,atom_201_12).
single_bond(bond4223).
non_stereo_bond(bond4223).
either_ring_or_chain_topology(bond4223).
unmarked(bond4223).
has_binding_with(atom_201_12,atom_201_13).
first_bound_atom(bond4224,atom_201_12).
second_bound_atom(bond4224,atom_201_13).
single_bond(bond4224).
non_stereo_bond(bond4224).
either_ring_or_chain_topology(bond4224).
unmarked(bond4224).
has_binding_with(atom_201_13,atom_201_14).
first_bound_atom(bond4225,atom_201_13).
second_bound_atom(bond4225,atom_201_14).
single_bond(bond4225).
non_stereo_bond(bond4225).
either_ring_or_chain_topology(bond4225).
unmarked(bond4225).
has_binding_with(atom_201_14,atom_201_15).
first_bound_atom(bond4226,atom_201_14).
second_bound_atom(bond4226,atom_201_15).
single_bond(bond4226).
non_stereo_bond(bond4226).
either_ring_or_chain_topology(bond4226).
unmarked(bond4226).
has_binding_with(atom_201_15,atom_201_16).
first_bound_atom(bond4227,atom_201_15).
second_bound_atom(bond4227,atom_201_16).
single_bond(bond4227).
non_stereo_bond(bond4227).
either_ring_or_chain_topology(bond4227).
unmarked(bond4227).
has_binding_with(atom_201_16,atom_201_17).
first_bound_atom(bond4228,atom_201_16).
second_bound_atom(bond4228,atom_201_17).
single_bond(bond4228).
non_stereo_bond(bond4228).
either_ring_or_chain_topology(bond4228).
unmarked(bond4228).
has_binding_with(atom_201_17,atom_201_18).
first_bound_atom(bond4229,atom_201_17).
second_bound_atom(bond4229,atom_201_18).
single_bond(bond4229).
non_stereo_bond(bond4229).
either_ring_or_chain_topology(bond4229).
unmarked(bond4229).
is_atom(atom_201_1).
atom_number(molecule201,atom_201_1,1).
atom_coordinate_x(atom_201_1,13.2985).
atom_coordinate_y(atom_201_1,-2.3049).
atom_coordinate_z(atom_201_1,0.0000).
atom_symbol(atom_201_1,c).
mass_difference(atom_201_1,0).
charge(atom_201_1,0).
atom_atom_mapping_number(atom_201_1,0).
is_atom(atom_201_2).
atom_number(molecule201,atom_201_2,2).
atom_coordinate_x(atom_201_2,13.9691).
atom_coordinate_y(atom_201_2,-3.4504).
atom_coordinate_z(atom_201_2,0.0000).
atom_symbol(atom_201_2,c).
mass_difference(atom_201_2,0).
charge(atom_201_2,0).
atom_atom_mapping_number(atom_201_2,0).
is_atom(atom_201_3).
atom_number(molecule201,atom_201_3,3).
atom_coordinate_x(atom_201_3,13.2985).
atom_coordinate_y(atom_201_3,-4.6098).
atom_coordinate_z(atom_201_3,0.0000).
atom_symbol(atom_201_3,c).
mass_difference(atom_201_3,0).
charge(atom_201_3,0).
atom_atom_mapping_number(atom_201_3,0).
is_atom(atom_201_4).
atom_number(molecule201,atom_201_4,4).
atom_coordinate_x(atom_201_4,11.9715).
atom_coordinate_y(atom_201_4,-4.6098).
atom_coordinate_z(atom_201_4,0.0000).
atom_symbol(atom_201_4,c).
mass_difference(atom_201_4,0).
charge(atom_201_4,0).
atom_atom_mapping_number(atom_201_4,0).
is_atom(atom_201_5).
atom_number(molecule201,atom_201_5,5).
atom_coordinate_x(atom_201_5,11.3149).
atom_coordinate_y(atom_201_5,-3.4504).
atom_coordinate_z(atom_201_5,0.0000).
atom_symbol(atom_201_5,c).
mass_difference(atom_201_5,0).
charge(atom_201_5,0).
atom_atom_mapping_number(atom_201_5,0).
is_atom(atom_201_6).
atom_number(molecule201,atom_201_6,6).
atom_coordinate_x(atom_201_6,11.9715).
atom_coordinate_y(atom_201_6,-2.3049).
atom_coordinate_z(atom_201_6,0.0000).
atom_symbol(atom_201_6,c).
mass_difference(atom_201_6,0).
charge(atom_201_6,0).
atom_atom_mapping_number(atom_201_6,0).
is_atom(atom_201_7).
atom_number(molecule201,atom_201_7,7).
atom_coordinate_x(atom_201_7,11.3149).
atom_coordinate_y(atom_201_7,-5.7553).
atom_coordinate_z(atom_201_7,0.0000).
atom_symbol(atom_201_7,c).
mass_difference(atom_201_7,0).
charge(atom_201_7,0).
atom_atom_mapping_number(atom_201_7,0).
is_atom(atom_201_8).
atom_number(molecule201,atom_201_8,8).
atom_coordinate_x(atom_201_8,9.9739).
atom_coordinate_y(atom_201_8,-5.7553).
atom_coordinate_z(atom_201_8,0.0000).
atom_symbol(atom_201_8,c).
mass_difference(atom_201_8,0).
charge(atom_201_8,0).
atom_atom_mapping_number(atom_201_8,0).
is_atom(atom_201_9).
atom_number(molecule201,atom_201_9,9).
atom_coordinate_x(atom_201_9,9.3174).
atom_coordinate_y(atom_201_9,-4.6098).
atom_coordinate_z(atom_201_9,0.0000).
atom_symbol(atom_201_9,c).
mass_difference(atom_201_9,0).
charge(atom_201_9,0).
atom_atom_mapping_number(atom_201_9,0).
is_atom(atom_201_10).
atom_number(molecule201,atom_201_10,10).
atom_coordinate_x(atom_201_10,7.9763).
atom_coordinate_y(atom_201_10,-4.6098).
atom_coordinate_z(atom_201_10,0.0000).
atom_symbol(atom_201_10,c).
mass_difference(atom_201_10,0).
charge(atom_201_10,0).
atom_atom_mapping_number(atom_201_10,0).
is_atom(atom_201_11).
atom_number(molecule201,atom_201_11,11).
atom_coordinate_x(atom_201_11,7.3198).
atom_coordinate_y(atom_201_11,-3.4504).
atom_coordinate_z(atom_201_11,0.0000).
atom_symbol(atom_201_11,c).
mass_difference(atom_201_11,0).
charge(atom_201_11,0).
atom_atom_mapping_number(atom_201_11,0).
is_atom(atom_201_12).
atom_number(molecule201,atom_201_12,12).
atom_coordinate_x(atom_201_12,5.9927).
atom_coordinate_y(atom_201_12,-3.4504).
atom_coordinate_z(atom_201_12,0.0000).
atom_symbol(atom_201_12,c).
mass_difference(atom_201_12,0).
charge(atom_201_12,0).
atom_atom_mapping_number(atom_201_12,0).
is_atom(atom_201_13).
atom_number(molecule201,atom_201_13,13).
atom_coordinate_x(atom_201_13,5.3222).
atom_coordinate_y(atom_201_13,-2.3049).
atom_coordinate_z(atom_201_13,0.0000).
atom_symbol(atom_201_13,c).
mass_difference(atom_201_13,0).
charge(atom_201_13,0).
atom_atom_mapping_number(atom_201_13,0).
is_atom(atom_201_14).
atom_number(molecule201,atom_201_14,14).
atom_coordinate_x(atom_201_14,3.9952).
atom_coordinate_y(atom_201_14,-2.3049).
atom_coordinate_z(atom_201_14,0.0000).
atom_symbol(atom_201_14,c).
mass_difference(atom_201_14,0).
charge(atom_201_14,0).
atom_atom_mapping_number(atom_201_14,0).
is_atom(atom_201_15).
atom_number(molecule201,atom_201_15,15).
atom_coordinate_x(atom_201_15,3.3246).
atom_coordinate_y(atom_201_15,-1.1455).
atom_coordinate_z(atom_201_15,0.0000).
atom_symbol(atom_201_15,c).
mass_difference(atom_201_15,0).
charge(atom_201_15,0).
atom_atom_mapping_number(atom_201_15,0).
is_atom(atom_201_16).
atom_number(molecule201,atom_201_16,16).
atom_coordinate_x(atom_201_16,1.9976).
atom_coordinate_y(atom_201_16,-1.1455).
atom_coordinate_z(atom_201_16,0.0000).
atom_symbol(atom_201_16,c).
mass_difference(atom_201_16,0).
charge(atom_201_16,0).
atom_atom_mapping_number(atom_201_16,0).
is_atom(atom_201_17).
atom_number(molecule201,atom_201_17,17).
atom_coordinate_x(atom_201_17,1.3271).
atom_coordinate_y(atom_201_17,0.0000).
atom_coordinate_z(atom_201_17,0.0000).
atom_symbol(atom_201_17,c).
mass_difference(atom_201_17,0).
charge(atom_201_17,0).
atom_atom_mapping_number(atom_201_17,0).
is_atom(atom_201_18).
atom_number(molecule201,atom_201_18,18).
atom_coordinate_x(atom_201_18,0.0000).
atom_coordinate_y(atom_201_18,0.0000).
atom_coordinate_z(atom_201_18,0.0000).
atom_symbol(atom_201_18,c).
mass_difference(atom_201_18,0).
charge(atom_201_18,0).
atom_atom_mapping_number(atom_201_18,0).
is_atom(atom_201_19).
atom_number(molecule201,atom_201_19,19).
atom_coordinate_x(atom_201_19,13.9691).
atom_coordinate_y(atom_201_19,-1.1455).
atom_coordinate_z(atom_201_19,0.0000).
atom_symbol(atom_201_19,o).
mass_difference(atom_201_19,0).
charge(atom_201_19,0).
atom_atom_mapping_number(atom_201_19,0).
dsstox_rid(molecule201,22508).
dsstox_cid(molecule201,2508).
dsstox_generic_sid(molecule201,22508).
% const34b2a8ffad76d64dd18a80dd85fd33e4b02f3de69854f389486b150f --> 201_NCTRER_v4b
dsstox_fileid(molecule201,const34b2a8ffad76d64dd18a80dd85fd33e4b02f3de69854f389486b150f).
structure_formula(molecule201,c18h30o).
structure_molecularweight(molecule201,262.4302).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule201,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule201,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule201,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const6c452768568060cc9013e6bfd2925c56b8a7e4ac4500ece4874fbb17 --> 4-dodecylphenol
testsubstance_chemicalname(molecule201,const6c452768568060cc9013e6bfd2925c56b8a7e4ac4500ece4874fbb17).
% const28c8f0c715d2b322194b482aa2233f729ac0e6f8c06f6cc05db6a0df --> 104-43-8
testsubstance_casrn(molecule201,const28c8f0c715d2b322194b482aa2233f729ac0e6f8c06f6cc05db6a0df).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule201,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const6c452768568060cc9013e6bfd2925c56b8a7e4ac4500ece4874fbb17 --> 4-dodecylphenol
structure_chemicalname_iupac(molecule201,const6c452768568060cc9013e6bfd2925c56b8a7e4ac4500ece4874fbb17).
% constf3a3ec0271d45d61ddad9f32a92d8f4d2be82c3dc3e9093f2525c7b1 --> C1(=CC=C(C=C1)CCCCCCCCCCCC)O
structure_smiles(molecule201,constf3a3ec0271d45d61ddad9f32a92d8f4d2be82c3dc3e9093f2525c7b1).
% constf3a3ec0271d45d61ddad9f32a92d8f4d2be82c3dc3e9093f2525c7b1 --> C1(=CC=C(C=C1)CCCCCCCCCCCC)O
structure_parent_smiles(molecule201,constf3a3ec0271d45d61ddad9f32a92d8f4d2be82c3dc3e9093f2525c7b1).
% const3a9ed0165565b9249da8efd1dd04ebb0bfd72cb805ecf53703d95c29 --> InChI=1/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16,19H,2-12H2,1H3
structure_inchi(molecule201,const3a9ed0165565b9249da8efd1dd04ebb0bfd72cb805ecf53703d95c29).
% const1f5f67a8e2f132a466e3be2130b7cea09625b688c1e9e8886024ff0c --> KJWMCPYEODZESQ-UHFFFAOYAD
structure_inchikey(molecule201,const1f5f67a8e2f132a466e3be2130b7cea09625b688c1e9e8886024ff0c).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule201,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule201,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule201,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule201,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule201,0.0186).
log_er_rba(molecule201,-1.73).
mean_er_rba_chemclass(molecule201,0.00088).
f1_ring(molecule201,1).
f2_aromaticring(molecule201,1).
f3_phenolicring(molecule201,1).
f4_heteroatom(molecule201,0).
f5_phenol3nphenyl(molecule201,0).
f6_otherkeyfeatures(molecule201,1).
logp(molecule201,7.46).
number_of_atoms(molecule202,14).
number_of_bonds(molecule202,14).
number_of_atom_lists(molecule202,0).
has_binding_with(atom_202_1,atom_202_2).
first_bound_atom(bond4230,atom_202_1).
second_bound_atom(bond4230,atom_202_2).
double_bond(bond4230).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4230).
either_ring_or_chain_topology(bond4230).
unmarked(bond4230).
has_binding_with(atom_202_2,atom_202_3).
first_bound_atom(bond4231,atom_202_2).
second_bound_atom(bond4231,atom_202_3).
single_bond(bond4231).
non_stereo_bond(bond4231).
either_ring_or_chain_topology(bond4231).
unmarked(bond4231).
has_binding_with(atom_202_2,atom_202_10).
first_bound_atom(bond4232,atom_202_2).
second_bound_atom(bond4232,atom_202_10).
single_bond(bond4232).
non_stereo_bond(bond4232).
either_ring_or_chain_topology(bond4232).
unmarked(bond4232).
has_binding_with(atom_202_3,atom_202_4).
first_bound_atom(bond4233,atom_202_3).
second_bound_atom(bond4233,atom_202_4).
double_bond(bond4233).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4233).
either_ring_or_chain_topology(bond4233).
unmarked(bond4233).
has_binding_with(atom_202_3,atom_202_8).
first_bound_atom(bond4234,atom_202_3).
second_bound_atom(bond4234,atom_202_8).
single_bond(bond4234).
non_stereo_bond(bond4234).
either_ring_or_chain_topology(bond4234).
unmarked(bond4234).
has_binding_with(atom_202_4,atom_202_5).
first_bound_atom(bond4235,atom_202_4).
second_bound_atom(bond4235,atom_202_5).
single_bond(bond4235).
non_stereo_bond(bond4235).
either_ring_or_chain_topology(bond4235).
unmarked(bond4235).
has_binding_with(atom_202_5,atom_202_6).
first_bound_atom(bond4236,atom_202_5).
second_bound_atom(bond4236,atom_202_6).
double_bond(bond4236).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4236).
either_ring_or_chain_topology(bond4236).
unmarked(bond4236).
has_binding_with(atom_202_6,atom_202_7).
first_bound_atom(bond4237,atom_202_6).
second_bound_atom(bond4237,atom_202_7).
single_bond(bond4237).
non_stereo_bond(bond4237).
either_ring_or_chain_topology(bond4237).
unmarked(bond4237).
has_binding_with(atom_202_6,atom_202_9).
first_bound_atom(bond4238,atom_202_6).
second_bound_atom(bond4238,atom_202_9).
single_bond(bond4238).
non_stereo_bond(bond4238).
either_ring_or_chain_topology(bond4238).
unmarked(bond4238).
has_binding_with(atom_202_7,atom_202_8).
first_bound_atom(bond4239,atom_202_7).
second_bound_atom(bond4239,atom_202_8).
double_bond(bond4239).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4239).
either_ring_or_chain_topology(bond4239).
unmarked(bond4239).
has_binding_with(atom_202_10,atom_202_11).
first_bound_atom(bond4240,atom_202_10).
second_bound_atom(bond4240,atom_202_11).
single_bond(bond4240).
non_stereo_bond(bond4240).
either_ring_or_chain_topology(bond4240).
unmarked(bond4240).
has_binding_with(atom_202_11,atom_202_12).
first_bound_atom(bond4241,atom_202_11).
second_bound_atom(bond4241,atom_202_12).
single_bond(bond4241).
non_stereo_bond(bond4241).
either_ring_or_chain_topology(bond4241).
unmarked(bond4241).
has_binding_with(atom_202_12,atom_202_13).
first_bound_atom(bond4242,atom_202_12).
second_bound_atom(bond4242,atom_202_13).
single_bond(bond4242).
non_stereo_bond(bond4242).
either_ring_or_chain_topology(bond4242).
unmarked(bond4242).
has_binding_with(atom_202_13,atom_202_14).
first_bound_atom(bond4243,atom_202_13).
second_bound_atom(bond4243,atom_202_14).
single_bond(bond4243).
non_stereo_bond(bond4243).
either_ring_or_chain_topology(bond4243).
unmarked(bond4243).
is_atom(atom_202_1).
atom_number(molecule202,atom_202_1,1).
atom_coordinate_x(atom_202_1,3.9910).
atom_coordinate_y(atom_202_1,0.0000).
atom_coordinate_z(atom_202_1,0.0000).
atom_symbol(atom_202_1,o).
mass_difference(atom_202_1,0).
charge(atom_202_1,0).
atom_atom_mapping_number(atom_202_1,0).
is_atom(atom_202_2).
atom_number(molecule202,atom_202_2,2).
atom_coordinate_x(atom_202_2,4.6595).
atom_coordinate_y(atom_202_2,-1.1574).
atom_coordinate_z(atom_202_2,0.0000).
atom_symbol(atom_202_2,c).
mass_difference(atom_202_2,0).
charge(atom_202_2,0).
atom_atom_mapping_number(atom_202_2,0).
is_atom(atom_202_3).
atom_number(molecule202,atom_202_3,3).
atom_coordinate_x(atom_202_3,5.9865).
atom_coordinate_y(atom_202_3,-1.1574).
atom_coordinate_z(atom_202_3,0.0000).
atom_symbol(atom_202_3,c).
mass_difference(atom_202_3,0).
charge(atom_202_3,0).
atom_atom_mapping_number(atom_202_3,0).
is_atom(atom_202_4).
atom_number(molecule202,atom_202_4,4).
atom_coordinate_x(atom_202_4,6.6549).
atom_coordinate_y(atom_202_4,0.0000).
atom_coordinate_z(atom_202_4,0.0000).
atom_symbol(atom_202_4,c).
mass_difference(atom_202_4,0).
charge(atom_202_4,0).
atom_atom_mapping_number(atom_202_4,0).
is_atom(atom_202_5).
atom_number(molecule202,atom_202_5,5).
atom_coordinate_x(atom_202_5,7.9819).
atom_coordinate_y(atom_202_5,0.0000).
atom_coordinate_z(atom_202_5,0.0000).
atom_symbol(atom_202_5,c).
mass_difference(atom_202_5,0).
charge(atom_202_5,0).
atom_atom_mapping_number(atom_202_5,0).
is_atom(atom_202_6).
atom_number(molecule202,atom_202_6,6).
atom_coordinate_x(atom_202_6,8.6504).
atom_coordinate_y(atom_202_6,-1.1574).
atom_coordinate_z(atom_202_6,0.0000).
atom_symbol(atom_202_6,c).
mass_difference(atom_202_6,0).
charge(atom_202_6,0).
atom_atom_mapping_number(atom_202_6,0).
is_atom(atom_202_7).
atom_number(molecule202,atom_202_7,7).
atom_coordinate_x(atom_202_7,7.9819).
atom_coordinate_y(atom_202_7,-2.3048).
atom_coordinate_z(atom_202_7,0.0000).
atom_symbol(atom_202_7,c).
mass_difference(atom_202_7,0).
charge(atom_202_7,0).
atom_atom_mapping_number(atom_202_7,0).
is_atom(atom_202_8).
atom_number(molecule202,atom_202_8,8).
atom_coordinate_x(atom_202_8,6.6549).
atom_coordinate_y(atom_202_8,-2.3048).
atom_coordinate_z(atom_202_8,0.0000).
atom_symbol(atom_202_8,c).
mass_difference(atom_202_8,0).
charge(atom_202_8,0).
atom_atom_mapping_number(atom_202_8,0).
is_atom(atom_202_9).
atom_number(molecule202,atom_202_9,9).
atom_coordinate_x(atom_202_9,9.9774).
atom_coordinate_y(atom_202_9,-1.1574).
atom_coordinate_z(atom_202_9,0.0000).
atom_symbol(atom_202_9,o).
mass_difference(atom_202_9,0).
charge(atom_202_9,0).
atom_atom_mapping_number(atom_202_9,0).
is_atom(atom_202_10).
atom_number(molecule202,atom_202_10,10).
atom_coordinate_x(atom_202_10,3.9910).
atom_coordinate_y(atom_202_10,-2.3048).
atom_coordinate_z(atom_202_10,0.0000).
atom_symbol(atom_202_10,o).
mass_difference(atom_202_10,0).
charge(atom_202_10,0).
atom_atom_mapping_number(atom_202_10,0).
is_atom(atom_202_11).
atom_number(molecule202,atom_202_11,11).
atom_coordinate_x(atom_202_11,2.6640).
atom_coordinate_y(atom_202_11,-2.3048).
atom_coordinate_z(atom_202_11,0.0000).
atom_symbol(atom_202_11,c).
mass_difference(atom_202_11,0).
charge(atom_202_11,0).
atom_atom_mapping_number(atom_202_11,0).
is_atom(atom_202_12).
atom_number(molecule202,atom_202_12,12).
atom_coordinate_x(atom_202_12,1.9955).
atom_coordinate_y(atom_202_12,-1.1574).
atom_coordinate_z(atom_202_12,0.0000).
atom_symbol(atom_202_12,c).
mass_difference(atom_202_12,0).
charge(atom_202_12,0).
atom_atom_mapping_number(atom_202_12,0).
is_atom(atom_202_13).
atom_number(molecule202,atom_202_13,13).
atom_coordinate_x(atom_202_13,0.6685).
atom_coordinate_y(atom_202_13,-1.1574).
atom_coordinate_z(atom_202_13,0.0000).
atom_symbol(atom_202_13,c).
mass_difference(atom_202_13,0).
charge(atom_202_13,0).
atom_atom_mapping_number(atom_202_13,0).
is_atom(atom_202_14).
atom_number(molecule202,atom_202_14,14).
atom_coordinate_x(atom_202_14,0.0000).
atom_coordinate_y(atom_202_14,0.0000).
atom_coordinate_z(atom_202_14,0.0000).
atom_symbol(atom_202_14,c).
mass_difference(atom_202_14,0).
charge(atom_202_14,0).
atom_atom_mapping_number(atom_202_14,0).
dsstox_rid(molecule202,22509).
dsstox_cid(molecule202,209).
dsstox_generic_sid(molecule202,20209).
% const7dadca2b0a8d1a3e4e50f8f7418bd91eeabaa7f358a1bac87d2357f4 --> 202_NCTRER_v4b
dsstox_fileid(molecule202,const7dadca2b0a8d1a3e4e50f8f7418bd91eeabaa7f358a1bac87d2357f4).
structure_formula(molecule202,c11h14o3).
structure_molecularweight(molecule202,194.2271).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule202,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule202,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule202,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constce20302cefe620c478736ad1e315bf9d25b8e536cd0ae010a85c996d --> n-butyl 4-hydroxybenzoate
testsubstance_chemicalname(molecule202,constce20302cefe620c478736ad1e315bf9d25b8e536cd0ae010a85c996d).
% const0e6ccc6d061f971b0a36c14e3f489bf67534bf2298b9b2a19b712d3b --> 94-26-8
testsubstance_casrn(molecule202,const0e6ccc6d061f971b0a36c14e3f489bf67534bf2298b9b2a19b712d3b).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule202,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constaea100cede716e4e6003e72988d879f760f248ac913a5f5686c09e57 --> butyl 4-hydroxybenzoate
structure_chemicalname_iupac(molecule202,constaea100cede716e4e6003e72988d879f760f248ac913a5f5686c09e57).
% const8e2d69ccc24204a6501e3970f5ae25581bcb4e17639d88a4b0fe0861 --> C(C1=CC=C(C=C1)O)(=O)OCCCC
structure_smiles(molecule202,const8e2d69ccc24204a6501e3970f5ae25581bcb4e17639d88a4b0fe0861).
% const8e2d69ccc24204a6501e3970f5ae25581bcb4e17639d88a4b0fe0861 --> C(C1=CC=C(C=C1)O)(=O)OCCCC
structure_parent_smiles(molecule202,const8e2d69ccc24204a6501e3970f5ae25581bcb4e17639d88a4b0fe0861).
% const7d4cef28fc6b23dddbc223b778064b11b7766fab887df5603c8befc9 --> InChI=1/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
structure_inchi(molecule202,const7d4cef28fc6b23dddbc223b778064b11b7766fab887df5603c8befc9).
% const5b6a3c84940d78877ff853a84dae95aa40be9f085bc0c9a9db394651 --> QFOHBWFCKVYLES-UHFFFAOYAN
structure_inchikey(molecule202,const5b6a3c84940d78877ff853a84dae95aa40be9f085bc0c9a9db394651).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule202,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule202,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule202,rat).
% const24049bc4544aa7fd03783cfad90a820f991af23b7db3e3d1c0c86ae5 --> Phenols Parabens
chemclass_erb(molecule202,const24049bc4544aa7fd03783cfad90a820f991af23b7db3e3d1c0c86ae5).
er_rba(molecule202,0.00085).
log_er_rba(molecule202,-3.07).
mean_er_rba_chemclass(molecule202,0.00088).
f1_ring(molecule202,1).
f2_aromaticring(molecule202,1).
f3_phenolicring(molecule202,1).
f4_heteroatom(molecule202,0).
f5_phenol3nphenyl(molecule202,0).
f6_otherkeyfeatures(molecule202,1).
logp(molecule202,3.47).
number_of_atoms(molecule203,9).
number_of_bonds(molecule203,9).
number_of_atom_lists(molecule203,0).
has_binding_with(atom_203_1,atom_203_2).
first_bound_atom(bond4244,atom_203_1).
second_bound_atom(bond4244,atom_203_2).
double_bond(bond4244).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4244).
either_ring_or_chain_topology(bond4244).
unmarked(bond4244).
has_binding_with(atom_203_1,atom_203_6).
first_bound_atom(bond4245,atom_203_1).
second_bound_atom(bond4245,atom_203_6).
single_bond(bond4245).
non_stereo_bond(bond4245).
either_ring_or_chain_topology(bond4245).
unmarked(bond4245).
has_binding_with(atom_203_1,atom_203_9).
first_bound_atom(bond4246,atom_203_1).
second_bound_atom(bond4246,atom_203_9).
single_bond(bond4246).
non_stereo_bond(bond4246).
either_ring_or_chain_topology(bond4246).
unmarked(bond4246).
has_binding_with(atom_203_2,atom_203_3).
first_bound_atom(bond4247,atom_203_2).
second_bound_atom(bond4247,atom_203_3).
single_bond(bond4247).
non_stereo_bond(bond4247).
either_ring_or_chain_topology(bond4247).
unmarked(bond4247).
has_binding_with(atom_203_2,atom_203_8).
first_bound_atom(bond4248,atom_203_2).
second_bound_atom(bond4248,atom_203_8).
single_bond(bond4248).
non_stereo_bond(bond4248).
either_ring_or_chain_topology(bond4248).
unmarked(bond4248).
has_binding_with(atom_203_3,atom_203_4).
first_bound_atom(bond4249,atom_203_3).
second_bound_atom(bond4249,atom_203_4).
double_bond(bond4249).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4249).
either_ring_or_chain_topology(bond4249).
unmarked(bond4249).
has_binding_with(atom_203_4,atom_203_5).
first_bound_atom(bond4250,atom_203_4).
second_bound_atom(bond4250,atom_203_5).
single_bond(bond4250).
non_stereo_bond(bond4250).
either_ring_or_chain_topology(bond4250).
unmarked(bond4250).
has_binding_with(atom_203_5,atom_203_6).
first_bound_atom(bond4251,atom_203_5).
second_bound_atom(bond4251,atom_203_6).
double_bond(bond4251).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4251).
either_ring_or_chain_topology(bond4251).
unmarked(bond4251).
has_binding_with(atom_203_5,atom_203_7).
first_bound_atom(bond4252,atom_203_5).
second_bound_atom(bond4252,atom_203_7).
single_bond(bond4252).
non_stereo_bond(bond4252).
either_ring_or_chain_topology(bond4252).
unmarked(bond4252).
is_atom(atom_203_1).
atom_number(molecule203,atom_203_1,1).
atom_coordinate_x(atom_203_1,1.1520).
atom_coordinate_y(atom_203_1,-1.9953).
atom_coordinate_z(atom_203_1,0.0000).
atom_symbol(atom_203_1,c).
mass_difference(atom_203_1,0).
charge(atom_203_1,0).
atom_atom_mapping_number(atom_203_1,0).
is_atom(atom_203_2).
atom_number(molecule203,atom_203_2,2).
atom_coordinate_x(atom_203_2,1.1520).
atom_coordinate_y(atom_203_2,-0.6636).
atom_coordinate_z(atom_203_2,0.0000).
atom_symbol(atom_203_2,c).
mass_difference(atom_203_2,0).
charge(atom_203_2,0).
atom_atom_mapping_number(atom_203_2,0).
is_atom(atom_203_3).
atom_number(molecule203,atom_203_3,3).
atom_coordinate_x(atom_203_3,2.3041).
atom_coordinate_y(atom_203_3,0.0000).
atom_coordinate_z(atom_203_3,0.0000).
atom_symbol(atom_203_3,c).
mass_difference(atom_203_3,0).
charge(atom_203_3,0).
atom_atom_mapping_number(atom_203_3,0).
is_atom(atom_203_4).
atom_number(molecule203,atom_203_4,4).
atom_coordinate_x(atom_203_4,3.4561).
atom_coordinate_y(atom_203_4,-0.6636).
atom_coordinate_z(atom_203_4,0.0000).
atom_symbol(atom_203_4,c).
mass_difference(atom_203_4,0).
charge(atom_203_4,0).
atom_atom_mapping_number(atom_203_4,0).
is_atom(atom_203_5).
atom_number(molecule203,atom_203_5,5).
atom_coordinate_x(atom_203_5,3.4561).
atom_coordinate_y(atom_203_5,-1.9953).
atom_coordinate_z(atom_203_5,0.0000).
atom_symbol(atom_203_5,c).
mass_difference(atom_203_5,0).
charge(atom_203_5,0).
atom_atom_mapping_number(atom_203_5,0).
is_atom(atom_203_6).
atom_number(molecule203,atom_203_6,6).
atom_coordinate_x(atom_203_6,2.3041).
atom_coordinate_y(atom_203_6,-2.6589).
atom_coordinate_z(atom_203_6,0.0000).
atom_symbol(atom_203_6,c).
mass_difference(atom_203_6,0).
charge(atom_203_6,0).
atom_atom_mapping_number(atom_203_6,0).
is_atom(atom_203_7).
atom_number(molecule203,atom_203_7,7).
atom_coordinate_x(atom_203_7,4.6082).
atom_coordinate_y(atom_203_7,-2.6589).
atom_coordinate_z(atom_203_7,0.0000).
atom_symbol(atom_203_7,cl).
mass_difference(atom_203_7,0).
charge(atom_203_7,0).
atom_atom_mapping_number(atom_203_7,0).
is_atom(atom_203_8).
atom_number(molecule203,atom_203_8,8).
atom_coordinate_x(atom_203_8,0.0000).
atom_coordinate_y(atom_203_8,0.0000).
atom_coordinate_z(atom_203_8,0.0000).
atom_symbol(atom_203_8,o).
mass_difference(atom_203_8,0).
charge(atom_203_8,0).
atom_atom_mapping_number(atom_203_8,0).
is_atom(atom_203_9).
atom_number(molecule203,atom_203_9,9).
atom_coordinate_x(atom_203_9,0.0000).
atom_coordinate_y(atom_203_9,-2.6589).
atom_coordinate_z(atom_203_9,0.0000).
atom_symbol(atom_203_9,c).
mass_difference(atom_203_9,0).
charge(atom_203_9,0).
atom_atom_mapping_number(atom_203_9,0).
dsstox_rid(molecule203,22510).
dsstox_cid(molecule203,2510).
dsstox_generic_sid(molecule203,22510).
% const1cf0ccb679eefe099af4a118d988d285b961cf9034e98c3a236dc4af --> 203_NCTRER_v4b
dsstox_fileid(molecule203,const1cf0ccb679eefe099af4a118d988d285b961cf9034e98c3a236dc4af).
structure_formula(molecule203,c7h7clo).
structure_molecularweight(molecule203,142.5829).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule203,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule203,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule203,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const31950e87219d16ef93a70321e9c15693a366dcd702f82d85a0b46f9d --> 4-chloro-2-methyl phenol
testsubstance_chemicalname(molecule203,const31950e87219d16ef93a70321e9c15693a366dcd702f82d85a0b46f9d).
% const450adf8cb4f0ff026051be802b28567c15958341200b83aa21593caf --> 1570-64-5
testsubstance_casrn(molecule203,const450adf8cb4f0ff026051be802b28567c15958341200b83aa21593caf).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule203,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const5e477a9f541bba965b0cf7d5d474b71f945bcccbfcb1b2d1e5db51a4 --> 4-chloro-2-methylphenol
structure_chemicalname_iupac(molecule203,const5e477a9f541bba965b0cf7d5d474b71f945bcccbfcb1b2d1e5db51a4).
% constb6e18622eb1db67e4a1e21619ce31c2725db1c9709e88f42fc224d83 --> C1(=C(C=CC(=C1)Cl)O)C
structure_smiles(molecule203,constb6e18622eb1db67e4a1e21619ce31c2725db1c9709e88f42fc224d83).
% constb6e18622eb1db67e4a1e21619ce31c2725db1c9709e88f42fc224d83 --> C1(=C(C=CC(=C1)Cl)O)C
structure_parent_smiles(molecule203,constb6e18622eb1db67e4a1e21619ce31c2725db1c9709e88f42fc224d83).
% const8f8dc2e06bbf396abb7ec3a69443816974c041e0b9df8fbee623e5d7 --> InChI=1/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
structure_inchi(molecule203,const8f8dc2e06bbf396abb7ec3a69443816974c041e0b9df8fbee623e5d7).
% conste0bd12160db0c1f2e641d4cbc7f1e4eb82721a0bc21c796b63caa9ca --> RHPUJHQBPORFGV-UHFFFAOYAB
structure_inchikey(molecule203,conste0bd12160db0c1f2e641d4cbc7f1e4eb82721a0bc21c796b63caa9ca).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule203,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule203,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule203,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule203,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule203,0.00021).
log_er_rba(molecule203,-3.67).
mean_er_rba_chemclass(molecule203,0.00088).
f1_ring(molecule203,1).
f2_aromaticring(molecule203,1).
f3_phenolicring(molecule203,1).
f4_heteroatom(molecule203,0).
f5_phenol3nphenyl(molecule203,0).
f6_otherkeyfeatures(molecule203,1).
logp(molecule203,2.7).
number_of_atoms(molecule204,14).
number_of_bonds(molecule204,15).
number_of_atom_lists(molecule204,0).
has_binding_with(atom_204_1,atom_204_2).
first_bound_atom(bond4253,atom_204_1).
second_bound_atom(bond4253,atom_204_2).
single_bond(bond4253).
non_stereo_bond(bond4253).
either_ring_or_chain_topology(bond4253).
unmarked(bond4253).
has_binding_with(atom_204_1,atom_204_9).
first_bound_atom(bond4254,atom_204_1).
second_bound_atom(bond4254,atom_204_9).
double_bond(bond4254).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4254).
either_ring_or_chain_topology(bond4254).
unmarked(bond4254).
has_binding_with(atom_204_1,atom_204_14).
first_bound_atom(bond4255,atom_204_1).
second_bound_atom(bond4255,atom_204_14).
single_bond(bond4255).
non_stereo_bond(bond4255).
either_ring_or_chain_topology(bond4255).
unmarked(bond4255).
has_binding_with(atom_204_2,atom_204_3).
first_bound_atom(bond4256,atom_204_2).
second_bound_atom(bond4256,atom_204_3).
double_bond(bond4256).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4256).
either_ring_or_chain_topology(bond4256).
unmarked(bond4256).
has_binding_with(atom_204_2,atom_204_7).
first_bound_atom(bond4257,atom_204_2).
second_bound_atom(bond4257,atom_204_7).
single_bond(bond4257).
non_stereo_bond(bond4257).
either_ring_or_chain_topology(bond4257).
unmarked(bond4257).
has_binding_with(atom_204_3,atom_204_4).
first_bound_atom(bond4258,atom_204_3).
second_bound_atom(bond4258,atom_204_4).
single_bond(bond4258).
non_stereo_bond(bond4258).
either_ring_or_chain_topology(bond4258).
unmarked(bond4258).
has_binding_with(atom_204_4,atom_204_5).
first_bound_atom(bond4259,atom_204_4).
second_bound_atom(bond4259,atom_204_5).
double_bond(bond4259).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4259).
either_ring_or_chain_topology(bond4259).
unmarked(bond4259).
has_binding_with(atom_204_5,atom_204_6).
first_bound_atom(bond4260,atom_204_5).
second_bound_atom(bond4260,atom_204_6).
single_bond(bond4260).
non_stereo_bond(bond4260).
either_ring_or_chain_topology(bond4260).
unmarked(bond4260).
has_binding_with(atom_204_5,atom_204_8).
first_bound_atom(bond4261,atom_204_5).
second_bound_atom(bond4261,atom_204_8).
single_bond(bond4261).
non_stereo_bond(bond4261).
either_ring_or_chain_topology(bond4261).
unmarked(bond4261).
has_binding_with(atom_204_6,atom_204_7).
first_bound_atom(bond4262,atom_204_6).
second_bound_atom(bond4262,atom_204_7).
double_bond(bond4262).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4262).
either_ring_or_chain_topology(bond4262).
unmarked(bond4262).
has_binding_with(atom_204_9,atom_204_10).
first_bound_atom(bond4263,atom_204_9).
second_bound_atom(bond4263,atom_204_10).
single_bond(bond4263).
non_stereo_bond(bond4263).
either_ring_or_chain_topology(bond4263).
unmarked(bond4263).
has_binding_with(atom_204_9,atom_204_11).
first_bound_atom(bond4264,atom_204_9).
second_bound_atom(bond4264,atom_204_11).
single_bond(bond4264).
non_stereo_bond(bond4264).
either_ring_or_chain_topology(bond4264).
unmarked(bond4264).
has_binding_with(atom_204_11,atom_204_12).
first_bound_atom(bond4265,atom_204_11).
second_bound_atom(bond4265,atom_204_12).
double_bond(bond4265).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4265).
either_ring_or_chain_topology(bond4265).
unmarked(bond4265).
has_binding_with(atom_204_12,atom_204_13).
first_bound_atom(bond4266,atom_204_12).
second_bound_atom(bond4266,atom_204_13).
single_bond(bond4266).
non_stereo_bond(bond4266).
either_ring_or_chain_topology(bond4266).
unmarked(bond4266).
has_binding_with(atom_204_13,atom_204_14).
first_bound_atom(bond4267,atom_204_13).
second_bound_atom(bond4267,atom_204_14).
double_bond(bond4267).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4267).
either_ring_or_chain_topology(bond4267).
unmarked(bond4267).
is_atom(atom_204_1).
atom_number(molecule204,atom_204_1,1).
atom_coordinate_x(atom_204_1,5.3198).
atom_coordinate_y(atom_204_1,-2.3050).
atom_coordinate_z(atom_204_1,0.0000).
atom_symbol(atom_204_1,c).
mass_difference(atom_204_1,0).
charge(atom_204_1,0).
atom_atom_mapping_number(atom_204_1,0).
is_atom(atom_204_2).
atom_number(molecule204,atom_204_2,2).
atom_coordinate_x(atom_204_2,3.9879).
atom_coordinate_y(atom_204_2,-2.3050).
atom_coordinate_z(atom_204_2,0.0000).
atom_symbol(atom_204_2,c).
mass_difference(atom_204_2,0).
charge(atom_204_2,0).
atom_atom_mapping_number(atom_204_2,0).
is_atom(atom_204_3).
atom_number(molecule204,atom_204_3,3).
atom_coordinate_x(atom_204_3,3.3259).
atom_coordinate_y(atom_204_3,-3.4535).
atom_coordinate_z(atom_204_3,0.0000).
atom_symbol(atom_204_3,c).
mass_difference(atom_204_3,0).
charge(atom_204_3,0).
atom_atom_mapping_number(atom_204_3,0).
is_atom(atom_204_4).
atom_number(molecule204,atom_204_4,4).
atom_coordinate_x(atom_204_4,1.9939).
atom_coordinate_y(atom_204_4,-3.4535).
atom_coordinate_z(atom_204_4,0.0000).
atom_symbol(atom_204_4,c).
mass_difference(atom_204_4,0).
charge(atom_204_4,0).
atom_atom_mapping_number(atom_204_4,0).
is_atom(atom_204_5).
atom_number(molecule204,atom_204_5,5).
atom_coordinate_x(atom_204_5,1.3319).
atom_coordinate_y(atom_204_5,-2.3050).
atom_coordinate_z(atom_204_5,0.0000).
atom_symbol(atom_204_5,c).
mass_difference(atom_204_5,0).
charge(atom_204_5,0).
atom_atom_mapping_number(atom_204_5,0).
is_atom(atom_204_6).
atom_number(molecule204,atom_204_6,6).
atom_coordinate_x(atom_204_6,1.9939).
atom_coordinate_y(atom_204_6,-1.1485).
atom_coordinate_z(atom_204_6,0.0000).
atom_symbol(atom_204_6,c).
mass_difference(atom_204_6,0).
charge(atom_204_6,0).
atom_atom_mapping_number(atom_204_6,0).
is_atom(atom_204_7).
atom_number(molecule204,atom_204_7,7).
atom_coordinate_x(atom_204_7,3.3259).
atom_coordinate_y(atom_204_7,-1.1485).
atom_coordinate_z(atom_204_7,0.0000).
atom_symbol(atom_204_7,c).
mass_difference(atom_204_7,0).
charge(atom_204_7,0).
atom_atom_mapping_number(atom_204_7,0).
is_atom(atom_204_8).
atom_number(molecule204,atom_204_8,8).
atom_coordinate_x(atom_204_8,0.0000).
atom_coordinate_y(atom_204_8,-2.3050).
atom_coordinate_z(atom_204_8,0.0000).
atom_symbol(atom_204_8,cl).
mass_difference(atom_204_8,0).
charge(atom_204_8,0).
atom_atom_mapping_number(atom_204_8,0).
is_atom(atom_204_9).
atom_number(molecule204,atom_204_9,9).
atom_coordinate_x(atom_204_9,5.9818).
atom_coordinate_y(atom_204_9,-1.1485).
atom_coordinate_z(atom_204_9,0.0000).
atom_symbol(atom_204_9,c).
mass_difference(atom_204_9,0).
charge(atom_204_9,0).
atom_atom_mapping_number(atom_204_9,0).
is_atom(atom_204_10).
atom_number(molecule204,atom_204_10,10).
atom_coordinate_x(atom_204_10,5.3198).
atom_coordinate_y(atom_204_10,0.0000).
atom_coordinate_z(atom_204_10,0.0000).
atom_symbol(atom_204_10,cl).
mass_difference(atom_204_10,0).
charge(atom_204_10,0).
atom_atom_mapping_number(atom_204_10,0).
is_atom(atom_204_11).
atom_number(molecule204,atom_204_11,11).
atom_coordinate_x(atom_204_11,7.3137).
atom_coordinate_y(atom_204_11,-1.1485).
atom_coordinate_z(atom_204_11,0.0000).
atom_symbol(atom_204_11,c).
mass_difference(atom_204_11,0).
charge(atom_204_11,0).
atom_atom_mapping_number(atom_204_11,0).
is_atom(atom_204_12).
atom_number(molecule204,atom_204_12,12).
atom_coordinate_x(atom_204_12,7.9757).
atom_coordinate_y(atom_204_12,-2.3050).
atom_coordinate_z(atom_204_12,0.0000).
atom_symbol(atom_204_12,c).
mass_difference(atom_204_12,0).
charge(atom_204_12,0).
atom_atom_mapping_number(atom_204_12,0).
is_atom(atom_204_13).
atom_number(molecule204,atom_204_13,13).
atom_coordinate_x(atom_204_13,7.3137).
atom_coordinate_y(atom_204_13,-3.4535).
atom_coordinate_z(atom_204_13,0.0000).
atom_symbol(atom_204_13,c).
mass_difference(atom_204_13,0).
charge(atom_204_13,0).
atom_atom_mapping_number(atom_204_13,0).
is_atom(atom_204_14).
atom_number(molecule204,atom_204_14,14).
atom_coordinate_x(atom_204_14,5.9818).
atom_coordinate_y(atom_204_14,-3.4535).
atom_coordinate_z(atom_204_14,0.0000).
atom_symbol(atom_204_14,c).
mass_difference(atom_204_14,0).
charge(atom_204_14,0).
atom_atom_mapping_number(atom_204_14,0).
dsstox_rid(molecule204,22511).
dsstox_cid(molecule204,2511).
dsstox_generic_sid(molecule204,22511).
% constf88d7e724d45c0152328e73231190c292aa0ae62ae828e5469534955 --> 204_NCTRER_v4b
dsstox_fileid(molecule204,constf88d7e724d45c0152328e73231190c292aa0ae62ae828e5469534955).
structure_formula(molecule204,c12h8cl2).
structure_molecularweight(molecule204,223.0979).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule204,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule204,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule204,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const0f1c0e84481f516abc406cd976ade7b62b9f084fd8ef04fdd0be61b7 --> 2,4'-dichlorobiphenyl
testsubstance_chemicalname(molecule204,const0f1c0e84481f516abc406cd976ade7b62b9f084fd8ef04fdd0be61b7).
% constc4b7707721152816f78c749b3deda3a746eb94b10c3d1ebe128ada22 --> 34883-43-7
testsubstance_casrn(molecule204,constc4b7707721152816f78c749b3deda3a746eb94b10c3d1ebe128ada22).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule204,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const0f1c0e84481f516abc406cd976ade7b62b9f084fd8ef04fdd0be61b7 --> 2,4'-dichlorobiphenyl
structure_chemicalname_iupac(molecule204,const0f1c0e84481f516abc406cd976ade7b62b9f084fd8ef04fdd0be61b7).
% const98dab90940dfc7f39acf65c7a56eb2b6479e41ff038ef896e576d5af --> C1(C2=CC=C(C=C2)Cl)=C(Cl)C=CC=C1
structure_smiles(molecule204,const98dab90940dfc7f39acf65c7a56eb2b6479e41ff038ef896e576d5af).
% const98dab90940dfc7f39acf65c7a56eb2b6479e41ff038ef896e576d5af --> C1(C2=CC=C(C=C2)Cl)=C(Cl)C=CC=C1
structure_parent_smiles(molecule204,const98dab90940dfc7f39acf65c7a56eb2b6479e41ff038ef896e576d5af).
% constb9599407ff00c8db92d28502fe803ed21121014602209ea2c69a4af0 --> InChI=1/C12H8Cl2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H
structure_inchi(molecule204,constb9599407ff00c8db92d28502fe803ed21121014602209ea2c69a4af0).
% constc5aa9e2bff2ec4296ba1705768b060bed51555d09c50d6766e8b7429 --> UFNIBRDIUNVOMX-UHFFFAOYAJ
structure_inchikey(molecule204,constc5aa9e2bff2ec4296ba1705768b060bed51555d09c50d6766e8b7429).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule204,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule204,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule204,rat).
% const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca --> Biphenyls PCBs
chemclass_erb(molecule204,const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca).
er_rba(molecule204,0.00024).
log_er_rba(molecule204,-3.61).
mean_er_rba_chemclass(molecule204,0.0028).
f1_ring(molecule204,1).
f2_aromaticring(molecule204,1).
f3_phenolicring(molecule204,0).
f4_heteroatom(molecule204,0).
f5_phenol3nphenyl(molecule204,0).
f6_otherkeyfeatures(molecule204,1).
logp(molecule204,5.05).
number_of_atoms(molecule205,9).
number_of_bonds(molecule205,9).
number_of_atom_lists(molecule205,0).
has_binding_with(atom_205_1,atom_205_2).
first_bound_atom(bond4268,atom_205_1).
second_bound_atom(bond4268,atom_205_2).
double_bond(bond4268).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4268).
either_ring_or_chain_topology(bond4268).
unmarked(bond4268).
has_binding_with(atom_205_1,atom_205_6).
first_bound_atom(bond4269,atom_205_1).
second_bound_atom(bond4269,atom_205_6).
single_bond(bond4269).
non_stereo_bond(bond4269).
either_ring_or_chain_topology(bond4269).
unmarked(bond4269).
has_binding_with(atom_205_1,atom_205_9).
first_bound_atom(bond4270,atom_205_1).
second_bound_atom(bond4270,atom_205_9).
single_bond(bond4270).
non_stereo_bond(bond4270).
either_ring_or_chain_topology(bond4270).
unmarked(bond4270).
has_binding_with(atom_205_2,atom_205_3).
first_bound_atom(bond4271,atom_205_2).
second_bound_atom(bond4271,atom_205_3).
single_bond(bond4271).
non_stereo_bond(bond4271).
either_ring_or_chain_topology(bond4271).
unmarked(bond4271).
has_binding_with(atom_205_2,atom_205_8).
first_bound_atom(bond4272,atom_205_2).
second_bound_atom(bond4272,atom_205_8).
single_bond(bond4272).
non_stereo_bond(bond4272).
either_ring_or_chain_topology(bond4272).
unmarked(bond4272).
has_binding_with(atom_205_3,atom_205_4).
first_bound_atom(bond4273,atom_205_3).
second_bound_atom(bond4273,atom_205_4).
double_bond(bond4273).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4273).
either_ring_or_chain_topology(bond4273).
unmarked(bond4273).
has_binding_with(atom_205_4,atom_205_5).
first_bound_atom(bond4274,atom_205_4).
second_bound_atom(bond4274,atom_205_5).
single_bond(bond4274).
non_stereo_bond(bond4274).
either_ring_or_chain_topology(bond4274).
unmarked(bond4274).
has_binding_with(atom_205_5,atom_205_6).
first_bound_atom(bond4275,atom_205_5).
second_bound_atom(bond4275,atom_205_6).
double_bond(bond4275).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4275).
either_ring_or_chain_topology(bond4275).
unmarked(bond4275).
has_binding_with(atom_205_5,atom_205_7).
first_bound_atom(bond4276,atom_205_5).
second_bound_atom(bond4276,atom_205_7).
single_bond(bond4276).
non_stereo_bond(bond4276).
either_ring_or_chain_topology(bond4276).
unmarked(bond4276).
is_atom(atom_205_1).
atom_number(molecule205,atom_205_1,1).
atom_coordinate_x(atom_205_1,1.1520).
atom_coordinate_y(atom_205_1,-1.9953).
atom_coordinate_z(atom_205_1,0.0000).
atom_symbol(atom_205_1,c).
mass_difference(atom_205_1,0).
charge(atom_205_1,0).
atom_atom_mapping_number(atom_205_1,0).
is_atom(atom_205_2).
atom_number(molecule205,atom_205_2,2).
atom_coordinate_x(atom_205_2,1.1520).
atom_coordinate_y(atom_205_2,-0.6636).
atom_coordinate_z(atom_205_2,0.0000).
atom_symbol(atom_205_2,c).
mass_difference(atom_205_2,0).
charge(atom_205_2,0).
atom_atom_mapping_number(atom_205_2,0).
is_atom(atom_205_3).
atom_number(molecule205,atom_205_3,3).
atom_coordinate_x(atom_205_3,2.3041).
atom_coordinate_y(atom_205_3,0.0000).
atom_coordinate_z(atom_205_3,0.0000).
atom_symbol(atom_205_3,c).
mass_difference(atom_205_3,0).
charge(atom_205_3,0).
atom_atom_mapping_number(atom_205_3,0).
is_atom(atom_205_4).
atom_number(molecule205,atom_205_4,4).
atom_coordinate_x(atom_205_4,3.4561).
atom_coordinate_y(atom_205_4,-0.6636).
atom_coordinate_z(atom_205_4,0.0000).
atom_symbol(atom_205_4,c).
mass_difference(atom_205_4,0).
charge(atom_205_4,0).
atom_atom_mapping_number(atom_205_4,0).
is_atom(atom_205_5).
atom_number(molecule205,atom_205_5,5).
atom_coordinate_x(atom_205_5,3.4561).
atom_coordinate_y(atom_205_5,-1.9953).
atom_coordinate_z(atom_205_5,0.0000).
atom_symbol(atom_205_5,c).
mass_difference(atom_205_5,0).
charge(atom_205_5,0).
atom_atom_mapping_number(atom_205_5,0).
is_atom(atom_205_6).
atom_number(molecule205,atom_205_6,6).
atom_coordinate_x(atom_205_6,2.3041).
atom_coordinate_y(atom_205_6,-2.6589).
atom_coordinate_z(atom_205_6,0.0000).
atom_symbol(atom_205_6,c).
mass_difference(atom_205_6,0).
charge(atom_205_6,0).
atom_atom_mapping_number(atom_205_6,0).
is_atom(atom_205_7).
atom_number(molecule205,atom_205_7,7).
atom_coordinate_x(atom_205_7,4.6082).
atom_coordinate_y(atom_205_7,-2.6589).
atom_coordinate_z(atom_205_7,0.0000).
atom_symbol(atom_205_7,c).
mass_difference(atom_205_7,0).
charge(atom_205_7,0).
atom_atom_mapping_number(atom_205_7,0).
is_atom(atom_205_8).
atom_number(molecule205,atom_205_8,8).
atom_coordinate_x(atom_205_8,0.0000).
atom_coordinate_y(atom_205_8,0.0000).
atom_coordinate_z(atom_205_8,0.0000).
atom_symbol(atom_205_8,o).
mass_difference(atom_205_8,0).
charge(atom_205_8,0).
atom_atom_mapping_number(atom_205_8,0).
is_atom(atom_205_9).
atom_number(molecule205,atom_205_9,9).
atom_coordinate_x(atom_205_9,0.0000).
atom_coordinate_y(atom_205_9,-2.6589).
atom_coordinate_z(atom_205_9,0.0000).
atom_symbol(atom_205_9,cl).
mass_difference(atom_205_9,0).
charge(atom_205_9,0).
atom_atom_mapping_number(atom_205_9,0).
dsstox_rid(molecule205,22512).
dsstox_cid(molecule205,2512).
dsstox_generic_sid(molecule205,22512).
% const901d446e0e0637e47502550d5c72d8fa7ceedc4a20fd6d781cf2e46a --> 205_NCTRER_v4b
dsstox_fileid(molecule205,const901d446e0e0637e47502550d5c72d8fa7ceedc4a20fd6d781cf2e46a).
structure_formula(molecule205,c7h7clo).
structure_molecularweight(molecule205,142.5847).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule205,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule205,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule205,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const45e233eabf312ca1722d8664c5f13df9a3eee0b97b7bfddc8211b82c --> 2-cholor-4-methyl-phenol
testsubstance_chemicalname(molecule205,const45e233eabf312ca1722d8664c5f13df9a3eee0b97b7bfddc8211b82c).
% const91d8b440e6cb4ae785a61ca7686143cfe52219c6957f5e8703a22fbe --> 6640-27-3
testsubstance_casrn(molecule205,const91d8b440e6cb4ae785a61ca7686143cfe52219c6957f5e8703a22fbe).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule205,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const862ef01d8f0e07f18a156f4d187b64fead51ddaf3af0ff3f8da37eff --> 2-chloro-4-methylphenol
structure_chemicalname_iupac(molecule205,const862ef01d8f0e07f18a156f4d187b64fead51ddaf3af0ff3f8da37eff).
% constdaf817af60e53dd8b50dfc07f59799cdb44f56b9a5f665da3dfeb9f9 --> C1(=C(C=CC(=C1)C)O)Cl
structure_smiles(molecule205,constdaf817af60e53dd8b50dfc07f59799cdb44f56b9a5f665da3dfeb9f9).
% constdaf817af60e53dd8b50dfc07f59799cdb44f56b9a5f665da3dfeb9f9 --> C1(=C(C=CC(=C1)C)O)Cl
structure_parent_smiles(molecule205,constdaf817af60e53dd8b50dfc07f59799cdb44f56b9a5f665da3dfeb9f9).
% consta29358d150a851c139a9b279e62d3aeaf05b421a291f61f158cc4a84 --> InChI=1/C7H7ClO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
structure_inchi(molecule205,consta29358d150a851c139a9b279e62d3aeaf05b421a291f61f158cc4a84).
% constfedaf4f751c5efafed3f7758ae4ef24beb2655d7e566146e56a060fd --> AQJFATAFTQCRGC-UHFFFAOYAF
structure_inchikey(molecule205,constfedaf4f751c5efafed3f7758ae4ef24beb2655d7e566146e56a060fd).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule205,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule205,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule205,rat).
% constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c --> Phenols Alkyl
chemclass_erb(molecule205,constc4faaeeef8a0b26322ba59a32a20e2e9701bc5412449f3d07ff6884c).
er_rba(molecule205,0.00021).
log_er_rba(molecule205,-3.66).
mean_er_rba_chemclass(molecule205,0.00088).
f1_ring(molecule205,1).
f2_aromaticring(molecule205,1).
f3_phenolicring(molecule205,1).
f4_heteroatom(molecule205,0).
f5_phenol3nphenyl(molecule205,0).
f6_otherkeyfeatures(molecule205,1).
logp(molecule205,2.7).
number_of_atoms(molecule206,16).
number_of_bonds(molecule206,17).
number_of_atom_lists(molecule206,0).
has_binding_with(atom_206_1,atom_206_2).
first_bound_atom(bond4277,atom_206_1).
second_bound_atom(bond4277,atom_206_2).
single_bond(bond4277).
non_stereo_bond(bond4277).
either_ring_or_chain_topology(bond4277).
unmarked(bond4277).
has_binding_with(atom_206_1,atom_206_10).
first_bound_atom(bond4278,atom_206_1).
second_bound_atom(bond4278,atom_206_10).
double_bond(bond4278).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4278).
either_ring_or_chain_topology(bond4278).
unmarked(bond4278).
has_binding_with(atom_206_1,atom_206_14).
first_bound_atom(bond4279,atom_206_1).
second_bound_atom(bond4279,atom_206_14).
single_bond(bond4279).
non_stereo_bond(bond4279).
either_ring_or_chain_topology(bond4279).
unmarked(bond4279).
has_binding_with(atom_206_2,atom_206_3).
first_bound_atom(bond4280,atom_206_2).
second_bound_atom(bond4280,atom_206_3).
double_bond(bond4280).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4280).
either_ring_or_chain_topology(bond4280).
unmarked(bond4280).
has_binding_with(atom_206_2,atom_206_7).
first_bound_atom(bond4281,atom_206_2).
second_bound_atom(bond4281,atom_206_7).
single_bond(bond4281).
non_stereo_bond(bond4281).
either_ring_or_chain_topology(bond4281).
unmarked(bond4281).
has_binding_with(atom_206_3,atom_206_4).
first_bound_atom(bond4282,atom_206_3).
second_bound_atom(bond4282,atom_206_4).
single_bond(bond4282).
non_stereo_bond(bond4282).
either_ring_or_chain_topology(bond4282).
unmarked(bond4282).
has_binding_with(atom_206_3,atom_206_9).
first_bound_atom(bond4283,atom_206_3).
second_bound_atom(bond4283,atom_206_9).
single_bond(bond4283).
non_stereo_bond(bond4283).
either_ring_or_chain_topology(bond4283).
unmarked(bond4283).
has_binding_with(atom_206_4,atom_206_5).
first_bound_atom(bond4284,atom_206_4).
second_bound_atom(bond4284,atom_206_5).
double_bond(bond4284).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4284).
either_ring_or_chain_topology(bond4284).
unmarked(bond4284).
has_binding_with(atom_206_5,atom_206_6).
first_bound_atom(bond4285,atom_206_5).
second_bound_atom(bond4285,atom_206_6).
single_bond(bond4285).
non_stereo_bond(bond4285).
either_ring_or_chain_topology(bond4285).
unmarked(bond4285).
has_binding_with(atom_206_5,atom_206_8).
first_bound_atom(bond4286,atom_206_5).
second_bound_atom(bond4286,atom_206_8).
single_bond(bond4286).
non_stereo_bond(bond4286).
either_ring_or_chain_topology(bond4286).
unmarked(bond4286).
has_binding_with(atom_206_6,atom_206_7).
first_bound_atom(bond4287,atom_206_6).
second_bound_atom(bond4287,atom_206_7).
double_bond(bond4287).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4287).
either_ring_or_chain_topology(bond4287).
unmarked(bond4287).
has_binding_with(atom_206_10,atom_206_11).
first_bound_atom(bond4288,atom_206_10).
second_bound_atom(bond4288,atom_206_11).
single_bond(bond4288).
non_stereo_bond(bond4288).
either_ring_or_chain_topology(bond4288).
unmarked(bond4288).
has_binding_with(atom_206_10,atom_206_16).
first_bound_atom(bond4289,atom_206_10).
second_bound_atom(bond4289,atom_206_16).
single_bond(bond4289).
non_stereo_bond(bond4289).
either_ring_or_chain_topology(bond4289).
unmarked(bond4289).
has_binding_with(atom_206_11,atom_206_12).
first_bound_atom(bond4290,atom_206_11).
second_bound_atom(bond4290,atom_206_12).
double_bond(bond4290).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4290).
either_ring_or_chain_topology(bond4290).
unmarked(bond4290).
has_binding_with(atom_206_12,atom_206_13).
first_bound_atom(bond4291,atom_206_12).
second_bound_atom(bond4291,atom_206_13).
single_bond(bond4291).
non_stereo_bond(bond4291).
either_ring_or_chain_topology(bond4291).
unmarked(bond4291).
has_binding_with(atom_206_12,atom_206_15).
first_bound_atom(bond4292,atom_206_12).
second_bound_atom(bond4292,atom_206_15).
single_bond(bond4292).
non_stereo_bond(bond4292).
either_ring_or_chain_topology(bond4292).
unmarked(bond4292).
has_binding_with(atom_206_13,atom_206_14).
first_bound_atom(bond4293,atom_206_13).
second_bound_atom(bond4293,atom_206_14).
double_bond(bond4293).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4293).
either_ring_or_chain_topology(bond4293).
unmarked(bond4293).
is_atom(atom_206_1).
atom_number(molecule206,atom_206_1,1).
atom_coordinate_x(atom_206_1,3.9942).
atom_coordinate_y(atom_206_1,-2.3090).
atom_coordinate_z(atom_206_1,0.0000).
atom_symbol(atom_206_1,c).
mass_difference(atom_206_1,0).
charge(atom_206_1,0).
atom_atom_mapping_number(atom_206_1,0).
is_atom(atom_206_2).
atom_number(molecule206,atom_206_2,2).
atom_coordinate_x(atom_206_2,5.3163).
atom_coordinate_y(atom_206_2,-2.3090).
atom_coordinate_z(atom_206_2,0.0000).
atom_symbol(atom_206_2,c).
mass_difference(atom_206_2,0).
charge(atom_206_2,0).
atom_atom_mapping_number(atom_206_2,0).
is_atom(atom_206_3).
atom_number(molecule206,atom_206_3,3).
atom_coordinate_x(atom_206_3,5.9867).
atom_coordinate_y(atom_206_3,-1.1545).
atom_coordinate_z(atom_206_3,0.0000).
atom_symbol(atom_206_3,c).
mass_difference(atom_206_3,0).
charge(atom_206_3,0).
atom_atom_mapping_number(atom_206_3,0).
is_atom(atom_206_4).
atom_number(molecule206,atom_206_4,4).
atom_coordinate_x(atom_206_4,7.3181).
atom_coordinate_y(atom_206_4,-1.1545).
atom_coordinate_z(atom_206_4,0.0000).
atom_symbol(atom_206_4,c).
mass_difference(atom_206_4,0).
charge(atom_206_4,0).
atom_atom_mapping_number(atom_206_4,0).
is_atom(atom_206_5).
atom_number(molecule206,atom_206_5,5).
atom_coordinate_x(atom_206_5,7.9792).
atom_coordinate_y(atom_206_5,-2.3090).
atom_coordinate_z(atom_206_5,0.0000).
atom_symbol(atom_206_5,c).
mass_difference(atom_206_5,0).
charge(atom_206_5,0).
atom_atom_mapping_number(atom_206_5,0).
is_atom(atom_206_6).
atom_number(molecule206,atom_206_6,6).
atom_coordinate_x(atom_206_6,7.3181).
atom_coordinate_y(atom_206_6,-3.4542).
atom_coordinate_z(atom_206_6,0.0000).
atom_symbol(atom_206_6,c).
mass_difference(atom_206_6,0).
charge(atom_206_6,0).
atom_atom_mapping_number(atom_206_6,0).
is_atom(atom_206_7).
atom_number(molecule206,atom_206_7,7).
atom_coordinate_x(atom_206_7,5.9867).
atom_coordinate_y(atom_206_7,-3.4542).
atom_coordinate_z(atom_206_7,0.0000).
atom_symbol(atom_206_7,c).
mass_difference(atom_206_7,0).
charge(atom_206_7,0).
atom_atom_mapping_number(atom_206_7,0).
is_atom(atom_206_8).
atom_number(molecule206,atom_206_8,8).
atom_coordinate_x(atom_206_8,9.3106).
atom_coordinate_y(atom_206_8,-2.3090).
atom_coordinate_z(atom_206_8,0.0000).
atom_symbol(atom_206_8,cl).
mass_difference(atom_206_8,0).
charge(atom_206_8,0).
atom_atom_mapping_number(atom_206_8,0).
is_atom(atom_206_9).
atom_number(molecule206,atom_206_9,9).
atom_coordinate_x(atom_206_9,5.3163).
atom_coordinate_y(atom_206_9,0.0000).
atom_coordinate_z(atom_206_9,0.0000).
atom_symbol(atom_206_9,cl).
mass_difference(atom_206_9,0).
charge(atom_206_9,0).
atom_atom_mapping_number(atom_206_9,0).
is_atom(atom_206_10).
atom_number(molecule206,atom_206_10,10).
atom_coordinate_x(atom_206_10,3.3239).
atom_coordinate_y(atom_206_10,-3.4542).
atom_coordinate_z(atom_206_10,0.0000).
atom_symbol(atom_206_10,c).
mass_difference(atom_206_10,0).
charge(atom_206_10,0).
atom_atom_mapping_number(atom_206_10,0).
is_atom(atom_206_11).
atom_number(molecule206,atom_206_11,11).
atom_coordinate_x(atom_206_11,1.9925).
atom_coordinate_y(atom_206_11,-3.4542).
atom_coordinate_z(atom_206_11,0.0000).
atom_symbol(atom_206_11,c).
mass_difference(atom_206_11,0).
charge(atom_206_11,0).
atom_atom_mapping_number(atom_206_11,0).
is_atom(atom_206_12).
atom_number(molecule206,atom_206_12,12).
atom_coordinate_x(atom_206_12,1.3314).
atom_coordinate_y(atom_206_12,-2.3090).
atom_coordinate_z(atom_206_12,0.0000).
atom_symbol(atom_206_12,c).
mass_difference(atom_206_12,0).
charge(atom_206_12,0).
atom_atom_mapping_number(atom_206_12,0).
is_atom(atom_206_13).
atom_number(molecule206,atom_206_13,13).
atom_coordinate_x(atom_206_13,1.9925).
atom_coordinate_y(atom_206_13,-1.1545).
atom_coordinate_z(atom_206_13,0.0000).
atom_symbol(atom_206_13,c).
mass_difference(atom_206_13,0).
charge(atom_206_13,0).
atom_atom_mapping_number(atom_206_13,0).
is_atom(atom_206_14).
atom_number(molecule206,atom_206_14,14).
atom_coordinate_x(atom_206_14,3.3239).
atom_coordinate_y(atom_206_14,-1.1545).
atom_coordinate_z(atom_206_14,0.0000).
atom_symbol(atom_206_14,c).
mass_difference(atom_206_14,0).
charge(atom_206_14,0).
atom_atom_mapping_number(atom_206_14,0).
is_atom(atom_206_15).
atom_number(molecule206,atom_206_15,15).
atom_coordinate_x(atom_206_15,0.0000).
atom_coordinate_y(atom_206_15,-2.3090).
atom_coordinate_z(atom_206_15,0.0000).
atom_symbol(atom_206_15,cl).
mass_difference(atom_206_15,0).
charge(atom_206_15,0).
atom_atom_mapping_number(atom_206_15,0).
is_atom(atom_206_16).
atom_number(molecule206,atom_206_16,16).
atom_coordinate_x(atom_206_16,3.9942).
atom_coordinate_y(atom_206_16,-4.6087).
atom_coordinate_z(atom_206_16,0.0000).
atom_symbol(atom_206_16,cl).
mass_difference(atom_206_16,0).
charge(atom_206_16,0).
atom_atom_mapping_number(atom_206_16,0).
dsstox_rid(molecule206,22513).
dsstox_cid(molecule206,2513).
dsstox_generic_sid(molecule206,22513).
% consta5cfa05b735549ac69248c3c2593ba82e0b53201e5ad0c17921b079f --> 206_NCTRER_v4b
dsstox_fileid(molecule206,consta5cfa05b735549ac69248c3c2593ba82e0b53201e5ad0c17921b079f).
structure_formula(molecule206,c12h6cl4).
structure_molecularweight(molecule206,291.988).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule206,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule206,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule206,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constf3ed1cdb702b51462e24f82e7132086159d5760bbe13741ab312b584 --> 2,2',4,4'-tetrachlorobiphenyl
testsubstance_chemicalname(molecule206,constf3ed1cdb702b51462e24f82e7132086159d5760bbe13741ab312b584).
% const49d3c9f232a7290c41d1b91a0181220cb8c01647d9f0e38f8426f420 --> 2437-79-8
testsubstance_casrn(molecule206,const49d3c9f232a7290c41d1b91a0181220cb8c01647d9f0e38f8426f420).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule206,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constf3ed1cdb702b51462e24f82e7132086159d5760bbe13741ab312b584 --> 2,2',4,4'-tetrachlorobiphenyl
structure_chemicalname_iupac(molecule206,constf3ed1cdb702b51462e24f82e7132086159d5760bbe13741ab312b584).
% const064471d151038ce1d620184de795d77c809fce576fe359a2f564f17d --> C1(C2=C(C=C(C=C2)Cl)Cl)=C(C=C(C=C1)Cl)Cl
structure_smiles(molecule206,const064471d151038ce1d620184de795d77c809fce576fe359a2f564f17d).
% const064471d151038ce1d620184de795d77c809fce576fe359a2f564f17d --> C1(C2=C(C=C(C=C2)Cl)Cl)=C(C=C(C=C1)Cl)Cl
structure_parent_smiles(molecule206,const064471d151038ce1d620184de795d77c809fce576fe359a2f564f17d).
% const5f4fc21fb4fbc7a606ee7e2f1c83a0d4b7c0838d74649317aa8348aa --> InChI=1/C12H6Cl4/c13-7-1-3-9(11(15)5-7)10-4-2-8(14)6-12(10)16/h1-6H
structure_inchi(molecule206,const5f4fc21fb4fbc7a606ee7e2f1c83a0d4b7c0838d74649317aa8348aa).
% const7abc18c92ef5eab3ae755c2cc71044ce536d3d021179e4fbe4cb734b --> QORAVNMWUNPXAO-UHFFFAOYAH
structure_inchikey(molecule206,const7abc18c92ef5eab3ae755c2cc71044ce536d3d021179e4fbe4cb734b).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule206,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule206,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule206,rat).
% const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca --> Biphenyls PCBs
chemclass_erb(molecule206,const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca).
er_rba(molecule206,0).
log_er_rba(molecule206,-10000).
mean_er_rba_chemclass(molecule206,0.0028).
f1_ring(molecule206,1).
f2_aromaticring(molecule206,1).
f3_phenolicring(molecule206,0).
f4_heteroatom(molecule206,0).
f5_phenol3nphenyl(molecule206,0).
f6_otherkeyfeatures(molecule206,0).
logp(molecule206,6.34).
number_of_atoms(molecule207,16).
number_of_bonds(molecule207,17).
number_of_atom_lists(molecule207,0).
has_binding_with(atom_207_1,atom_207_2).
first_bound_atom(bond4294,atom_207_1).
second_bound_atom(bond4294,atom_207_2).
single_bond(bond4294).
non_stereo_bond(bond4294).
either_ring_or_chain_topology(bond4294).
unmarked(bond4294).
has_binding_with(atom_207_1,atom_207_10).
first_bound_atom(bond4295,atom_207_1).
second_bound_atom(bond4295,atom_207_10).
double_bond(bond4295).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4295).
either_ring_or_chain_topology(bond4295).
unmarked(bond4295).
has_binding_with(atom_207_1,atom_207_15).
first_bound_atom(bond4296,atom_207_1).
second_bound_atom(bond4296,atom_207_15).
single_bond(bond4296).
non_stereo_bond(bond4296).
either_ring_or_chain_topology(bond4296).
unmarked(bond4296).
has_binding_with(atom_207_2,atom_207_3).
first_bound_atom(bond4297,atom_207_2).
second_bound_atom(bond4297,atom_207_3).
double_bond(bond4297).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4297).
either_ring_or_chain_topology(bond4297).
unmarked(bond4297).
has_binding_with(atom_207_2,atom_207_8).
first_bound_atom(bond4298,atom_207_2).
second_bound_atom(bond4298,atom_207_8).
single_bond(bond4298).
non_stereo_bond(bond4298).
either_ring_or_chain_topology(bond4298).
unmarked(bond4298).
has_binding_with(atom_207_3,atom_207_4).
first_bound_atom(bond4299,atom_207_3).
second_bound_atom(bond4299,atom_207_4).
single_bond(bond4299).
non_stereo_bond(bond4299).
either_ring_or_chain_topology(bond4299).
unmarked(bond4299).
has_binding_with(atom_207_4,atom_207_5).
first_bound_atom(bond4300,atom_207_4).
second_bound_atom(bond4300,atom_207_5).
single_bond(bond4300).
non_stereo_bond(bond4300).
either_ring_or_chain_topology(bond4300).
unmarked(bond4300).
has_binding_with(atom_207_4,atom_207_6).
first_bound_atom(bond4301,atom_207_4).
second_bound_atom(bond4301,atom_207_6).
double_bond(bond4301).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4301).
either_ring_or_chain_topology(bond4301).
unmarked(bond4301).
has_binding_with(atom_207_6,atom_207_7).
first_bound_atom(bond4302,atom_207_6).
second_bound_atom(bond4302,atom_207_7).
single_bond(bond4302).
non_stereo_bond(bond4302).
either_ring_or_chain_topology(bond4302).
unmarked(bond4302).
has_binding_with(atom_207_6,atom_207_9).
first_bound_atom(bond4303,atom_207_6).
second_bound_atom(bond4303,atom_207_9).
single_bond(bond4303).
non_stereo_bond(bond4303).
either_ring_or_chain_topology(bond4303).
unmarked(bond4303).
has_binding_with(atom_207_7,atom_207_8).
first_bound_atom(bond4304,atom_207_7).
second_bound_atom(bond4304,atom_207_8).
double_bond(bond4304).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4304).
either_ring_or_chain_topology(bond4304).
unmarked(bond4304).
has_binding_with(atom_207_10,atom_207_11).
first_bound_atom(bond4305,atom_207_10).
second_bound_atom(bond4305,atom_207_11).
single_bond(bond4305).
non_stereo_bond(bond4305).
either_ring_or_chain_topology(bond4305).
unmarked(bond4305).
has_binding_with(atom_207_11,atom_207_12).
first_bound_atom(bond4306,atom_207_11).
second_bound_atom(bond4306,atom_207_12).
single_bond(bond4306).
non_stereo_bond(bond4306).
either_ring_or_chain_topology(bond4306).
unmarked(bond4306).
has_binding_with(atom_207_11,atom_207_13).
first_bound_atom(bond4307,atom_207_11).
second_bound_atom(bond4307,atom_207_13).
double_bond(bond4307).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4307).
either_ring_or_chain_topology(bond4307).
unmarked(bond4307).
has_binding_with(atom_207_13,atom_207_14).
first_bound_atom(bond4308,atom_207_13).
second_bound_atom(bond4308,atom_207_14).
single_bond(bond4308).
non_stereo_bond(bond4308).
either_ring_or_chain_topology(bond4308).
unmarked(bond4308).
has_binding_with(atom_207_13,atom_207_16).
first_bound_atom(bond4309,atom_207_13).
second_bound_atom(bond4309,atom_207_16).
single_bond(bond4309).
non_stereo_bond(bond4309).
either_ring_or_chain_topology(bond4309).
unmarked(bond4309).
has_binding_with(atom_207_14,atom_207_15).
first_bound_atom(bond4310,atom_207_14).
second_bound_atom(bond4310,atom_207_15).
double_bond(bond4310).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4310).
either_ring_or_chain_topology(bond4310).
unmarked(bond4310).
is_atom(atom_207_1).
atom_number(molecule207,atom_207_1,1).
atom_coordinate_x(atom_207_1,3.9959).
atom_coordinate_y(atom_207_1,-2.3100).
atom_coordinate_z(atom_207_1,0.0000).
atom_symbol(atom_207_1,c).
mass_difference(atom_207_1,0).
charge(atom_207_1,0).
atom_atom_mapping_number(atom_207_1,0).
is_atom(atom_207_2).
atom_number(molecule207,atom_207_2,2).
atom_coordinate_x(atom_207_2,5.3185).
atom_coordinate_y(atom_207_2,-2.3100).
atom_coordinate_z(atom_207_2,0.0000).
atom_symbol(atom_207_2,c).
mass_difference(atom_207_2,0).
charge(atom_207_2,0).
atom_atom_mapping_number(atom_207_2,0).
is_atom(atom_207_3).
atom_number(molecule207,atom_207_3,3).
atom_coordinate_x(atom_207_3,5.9892).
atom_coordinate_y(atom_207_3,-1.1550).
atom_coordinate_z(atom_207_3,0.0000).
atom_symbol(atom_207_3,c).
mass_difference(atom_207_3,0).
charge(atom_207_3,0).
atom_atom_mapping_number(atom_207_3,0).
is_atom(atom_207_4).
atom_number(molecule207,atom_207_4,4).
atom_coordinate_x(atom_207_4,7.3211).
atom_coordinate_y(atom_207_4,-1.1550).
atom_coordinate_z(atom_207_4,0.0000).
atom_symbol(atom_207_4,c).
mass_difference(atom_207_4,0).
charge(atom_207_4,0).
atom_atom_mapping_number(atom_207_4,0).
is_atom(atom_207_5).
atom_number(molecule207,atom_207_5,5).
atom_coordinate_x(atom_207_5,7.9825).
atom_coordinate_y(atom_207_5,0.0000).
atom_coordinate_z(atom_207_5,0.0000).
atom_symbol(atom_207_5,cl).
mass_difference(atom_207_5,0).
charge(atom_207_5,0).
atom_atom_mapping_number(atom_207_5,0).
is_atom(atom_207_6).
atom_number(molecule207,atom_207_6,6).
atom_coordinate_x(atom_207_6,7.9825).
atom_coordinate_y(atom_207_6,-2.3100).
atom_coordinate_z(atom_207_6,0.0000).
atom_symbol(atom_207_6,c).
mass_difference(atom_207_6,0).
charge(atom_207_6,0).
atom_atom_mapping_number(atom_207_6,0).
is_atom(atom_207_7).
atom_number(molecule207,atom_207_7,7).
atom_coordinate_x(atom_207_7,7.3211).
atom_coordinate_y(atom_207_7,-3.4557).
atom_coordinate_z(atom_207_7,0.0000).
atom_symbol(atom_207_7,c).
mass_difference(atom_207_7,0).
charge(atom_207_7,0).
atom_atom_mapping_number(atom_207_7,0).
is_atom(atom_207_8).
atom_number(molecule207,atom_207_8,8).
atom_coordinate_x(atom_207_8,5.9892).
atom_coordinate_y(atom_207_8,-3.4557).
atom_coordinate_z(atom_207_8,0.0000).
atom_symbol(atom_207_8,c).
mass_difference(atom_207_8,0).
charge(atom_207_8,0).
atom_atom_mapping_number(atom_207_8,0).
is_atom(atom_207_9).
atom_number(molecule207,atom_207_9,9).
atom_coordinate_x(atom_207_9,9.3144).
atom_coordinate_y(atom_207_9,-2.3100).
atom_coordinate_z(atom_207_9,0.0000).
atom_symbol(atom_207_9,cl).
mass_difference(atom_207_9,0).
charge(atom_207_9,0).
atom_atom_mapping_number(atom_207_9,0).
is_atom(atom_207_10).
atom_number(molecule207,atom_207_10,10).
atom_coordinate_x(atom_207_10,3.3253).
atom_coordinate_y(atom_207_10,-3.4557).
atom_coordinate_z(atom_207_10,0.0000).
atom_symbol(atom_207_10,c).
mass_difference(atom_207_10,0).
charge(atom_207_10,0).
atom_atom_mapping_number(atom_207_10,0).
is_atom(atom_207_11).
atom_number(molecule207,atom_207_11,11).
atom_coordinate_x(atom_207_11,1.9933).
atom_coordinate_y(atom_207_11,-3.4557).
atom_coordinate_z(atom_207_11,0.0000).
atom_symbol(atom_207_11,c).
mass_difference(atom_207_11,0).
charge(atom_207_11,0).
atom_atom_mapping_number(atom_207_11,0).
is_atom(atom_207_12).
atom_number(molecule207,atom_207_12,12).
atom_coordinate_x(atom_207_12,1.3320).
atom_coordinate_y(atom_207_12,-4.6106).
atom_coordinate_z(atom_207_12,0.0000).
atom_symbol(atom_207_12,cl).
mass_difference(atom_207_12,0).
charge(atom_207_12,0).
atom_atom_mapping_number(atom_207_12,0).
is_atom(atom_207_13).
atom_number(molecule207,atom_207_13,13).
atom_coordinate_x(atom_207_13,1.3320).
atom_coordinate_y(atom_207_13,-2.3100).
atom_coordinate_z(atom_207_13,0.0000).
atom_symbol(atom_207_13,c).
mass_difference(atom_207_13,0).
charge(atom_207_13,0).
atom_atom_mapping_number(atom_207_13,0).
is_atom(atom_207_14).
atom_number(molecule207,atom_207_14,14).
atom_coordinate_x(atom_207_14,1.9933).
atom_coordinate_y(atom_207_14,-1.1550).
atom_coordinate_z(atom_207_14,0.0000).
atom_symbol(atom_207_14,c).
mass_difference(atom_207_14,0).
charge(atom_207_14,0).
atom_atom_mapping_number(atom_207_14,0).
is_atom(atom_207_15).
atom_number(molecule207,atom_207_15,15).
atom_coordinate_x(atom_207_15,3.3253).
atom_coordinate_y(atom_207_15,-1.1550).
atom_coordinate_z(atom_207_15,0.0000).
atom_symbol(atom_207_15,c).
mass_difference(atom_207_15,0).
charge(atom_207_15,0).
atom_atom_mapping_number(atom_207_15,0).
is_atom(atom_207_16).
atom_number(molecule207,atom_207_16,16).
atom_coordinate_x(atom_207_16,0.0000).
atom_coordinate_y(atom_207_16,-2.3100).
atom_coordinate_z(atom_207_16,0.0000).
atom_symbol(atom_207_16,cl).
mass_difference(atom_207_16,0).
charge(atom_207_16,0).
atom_atom_mapping_number(atom_207_16,0).
dsstox_rid(molecule207,22514).
dsstox_cid(molecule207,2514).
dsstox_generic_sid(molecule207,22514).
% constb9922c0bb0283d1305fe6d2975be604b009a7f067130c2c4e79bd5aa --> 207_NCTRER_v4b
dsstox_fileid(molecule207,constb9922c0bb0283d1305fe6d2975be604b009a7f067130c2c4e79bd5aa).
structure_formula(molecule207,c12h6cl4).
structure_molecularweight(molecule207,291.9914).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule207,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule207,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule207,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const38de026ae1c38e80d08f433a20e674c8cd1ba7857860707a16c24aa3 --> 3,3',4,4'-tetrachlorobiphenyl
testsubstance_chemicalname(molecule207,const38de026ae1c38e80d08f433a20e674c8cd1ba7857860707a16c24aa3).
% const3d8ea3a2bc26972be5e3f15daa46ff1298ca85ac0fb6f31f86a9af73 --> 32598-13-3
testsubstance_casrn(molecule207,const3d8ea3a2bc26972be5e3f15daa46ff1298ca85ac0fb6f31f86a9af73).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule207,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constb490312881be531c2f8f6b799e87d71f4a3951d4bb894940972c9c67 --> PCB 77
chemicalnote(molecule207,constb490312881be531c2f8f6b799e87d71f4a3951d4bb894940972c9c67).
% const38de026ae1c38e80d08f433a20e674c8cd1ba7857860707a16c24aa3 --> 3,3',4,4'-tetrachlorobiphenyl
structure_chemicalname_iupac(molecule207,const38de026ae1c38e80d08f433a20e674c8cd1ba7857860707a16c24aa3).
% const7839df12817520fb484b38250f1bc671a836cc344c4923c9b124343a --> C1(C2=CC(Cl)=C(C=C2)Cl)=CC(Cl)=C(C=C1)Cl
structure_smiles(molecule207,const7839df12817520fb484b38250f1bc671a836cc344c4923c9b124343a).
% const7839df12817520fb484b38250f1bc671a836cc344c4923c9b124343a --> C1(C2=CC(Cl)=C(C=C2)Cl)=CC(Cl)=C(C=C1)Cl
structure_parent_smiles(molecule207,const7839df12817520fb484b38250f1bc671a836cc344c4923c9b124343a).
% const8541f424ea5c39e894089e29a5b9a7f35c938e764323e3deaf0601d3 --> InChI=1/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H
structure_inchi(molecule207,const8541f424ea5c39e894089e29a5b9a7f35c938e764323e3deaf0601d3).
% const24b2a7ff915260c60f8f75d79549d627db704a04b703aeb5f469f5b1 --> UQMGJOKDKOLIDP-UHFFFAOYAU
structure_inchikey(molecule207,const24b2a7ff915260c60f8f75d79549d627db704a04b703aeb5f469f5b1).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule207,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule207,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule207,rat).
% const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca --> Biphenyls PCBs
chemclass_erb(molecule207,const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca).
er_rba(molecule207,0).
log_er_rba(molecule207,-5000).
mean_er_rba_chemclass(molecule207,0.0028).
f1_ring(molecule207,1).
f2_aromaticring(molecule207,1).
f3_phenolicring(molecule207,0).
f4_heteroatom(molecule207,0).
f5_phenol3nphenyl(molecule207,0).
f6_otherkeyfeatures(molecule207,0).
logp(molecule207,6.34).
number_of_atoms(molecule208,14).
number_of_bonds(molecule208,15).
number_of_atom_lists(molecule208,0).
has_binding_with(atom_208_1,atom_208_2).
first_bound_atom(bond4311,atom_208_1).
second_bound_atom(bond4311,atom_208_2).
single_bond(bond4311).
non_stereo_bond(bond4311).
either_ring_or_chain_topology(bond4311).
unmarked(bond4311).
has_binding_with(atom_208_1,atom_208_9).
first_bound_atom(bond4312,atom_208_1).
second_bound_atom(bond4312,atom_208_9).
single_bond(bond4312).
non_stereo_bond(bond4312).
either_ring_or_chain_topology(bond4312).
unmarked(bond4312).
has_binding_with(atom_208_1,atom_208_13).
first_bound_atom(bond4313,atom_208_1).
second_bound_atom(bond4313,atom_208_13).
double_bond(bond4313).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4313).
either_ring_or_chain_topology(bond4313).
unmarked(bond4313).
has_binding_with(atom_208_2,atom_208_3).
first_bound_atom(bond4314,atom_208_2).
second_bound_atom(bond4314,atom_208_3).
double_bond(bond4314).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4314).
either_ring_or_chain_topology(bond4314).
unmarked(bond4314).
has_binding_with(atom_208_2,atom_208_7).
first_bound_atom(bond4315,atom_208_2).
second_bound_atom(bond4315,atom_208_7).
single_bond(bond4315).
non_stereo_bond(bond4315).
either_ring_or_chain_topology(bond4315).
unmarked(bond4315).
has_binding_with(atom_208_3,atom_208_4).
first_bound_atom(bond4316,atom_208_3).
second_bound_atom(bond4316,atom_208_4).
single_bond(bond4316).
non_stereo_bond(bond4316).
either_ring_or_chain_topology(bond4316).
unmarked(bond4316).
has_binding_with(atom_208_4,atom_208_5).
first_bound_atom(bond4317,atom_208_4).
second_bound_atom(bond4317,atom_208_5).
double_bond(bond4317).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4317).
either_ring_or_chain_topology(bond4317).
unmarked(bond4317).
has_binding_with(atom_208_5,atom_208_6).
first_bound_atom(bond4318,atom_208_5).
second_bound_atom(bond4318,atom_208_6).
single_bond(bond4318).
non_stereo_bond(bond4318).
either_ring_or_chain_topology(bond4318).
unmarked(bond4318).
has_binding_with(atom_208_5,atom_208_8).
first_bound_atom(bond4319,atom_208_5).
second_bound_atom(bond4319,atom_208_8).
single_bond(bond4319).
non_stereo_bond(bond4319).
either_ring_or_chain_topology(bond4319).
unmarked(bond4319).
has_binding_with(atom_208_6,atom_208_7).
first_bound_atom(bond4320,atom_208_6).
second_bound_atom(bond4320,atom_208_7).
double_bond(bond4320).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4320).
either_ring_or_chain_topology(bond4320).
unmarked(bond4320).
has_binding_with(atom_208_9,atom_208_10).
first_bound_atom(bond4321,atom_208_9).
second_bound_atom(bond4321,atom_208_10).
double_bond(bond4321).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4321).
either_ring_or_chain_topology(bond4321).
unmarked(bond4321).
has_binding_with(atom_208_10,atom_208_11).
first_bound_atom(bond4322,atom_208_10).
second_bound_atom(bond4322,atom_208_11).
single_bond(bond4322).
non_stereo_bond(bond4322).
either_ring_or_chain_topology(bond4322).
unmarked(bond4322).
has_binding_with(atom_208_11,atom_208_12).
first_bound_atom(bond4323,atom_208_11).
second_bound_atom(bond4323,atom_208_12).
double_bond(bond4323).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4323).
either_ring_or_chain_topology(bond4323).
unmarked(bond4323).
has_binding_with(atom_208_11,atom_208_14).
first_bound_atom(bond4324,atom_208_11).
second_bound_atom(bond4324,atom_208_14).
single_bond(bond4324).
non_stereo_bond(bond4324).
either_ring_or_chain_topology(bond4324).
unmarked(bond4324).
has_binding_with(atom_208_12,atom_208_13).
first_bound_atom(bond4325,atom_208_12).
second_bound_atom(bond4325,atom_208_13).
single_bond(bond4325).
non_stereo_bond(bond4325).
either_ring_or_chain_topology(bond4325).
unmarked(bond4325).
is_atom(atom_208_1).
atom_number(molecule208,atom_208_1,1).
atom_coordinate_x(atom_208_1,3.9963).
atom_coordinate_y(atom_208_1,-1.1458).
atom_coordinate_z(atom_208_1,0.0000).
atom_symbol(atom_208_1,c).
mass_difference(atom_208_1,0).
charge(atom_208_1,0).
atom_atom_mapping_number(atom_208_1,0).
is_atom(atom_208_2).
atom_number(molecule208,atom_208_2,2).
atom_coordinate_x(atom_208_2,5.3190).
atom_coordinate_y(atom_208_2,-1.1458).
atom_coordinate_z(atom_208_2,0.0000).
atom_symbol(atom_208_2,c).
mass_difference(atom_208_2,0).
charge(atom_208_2,0).
atom_atom_mapping_number(atom_208_2,0).
is_atom(atom_208_3).
atom_number(molecule208,atom_208_3,3).
atom_coordinate_x(atom_208_3,5.9897).
atom_coordinate_y(atom_208_3,0.0000).
atom_coordinate_z(atom_208_3,0.0000).
atom_symbol(atom_208_3,c).
mass_difference(atom_208_3,0).
charge(atom_208_3,0).
atom_atom_mapping_number(atom_208_3,0).
is_atom(atom_208_4).
atom_number(molecule208,atom_208_4,4).
atom_coordinate_x(atom_208_4,7.3218).
atom_coordinate_y(atom_208_4,0.0000).
atom_coordinate_z(atom_208_4,0.0000).
atom_symbol(atom_208_4,c).
mass_difference(atom_208_4,0).
charge(atom_208_4,0).
atom_atom_mapping_number(atom_208_4,0).
is_atom(atom_208_5).
atom_number(molecule208,atom_208_5,5).
atom_coordinate_x(atom_208_5,7.9832).
atom_coordinate_y(atom_208_5,-1.1458).
atom_coordinate_z(atom_208_5,0.0000).
atom_symbol(atom_208_5,c).
mass_difference(atom_208_5,0).
charge(atom_208_5,0).
atom_atom_mapping_number(atom_208_5,0).
is_atom(atom_208_6).
atom_number(molecule208,atom_208_6,6).
atom_coordinate_x(atom_208_6,7.3218).
atom_coordinate_y(atom_208_6,-2.3009).
atom_coordinate_z(atom_208_6,0.0000).
atom_symbol(atom_208_6,c).
mass_difference(atom_208_6,0).
charge(atom_208_6,0).
atom_atom_mapping_number(atom_208_6,0).
is_atom(atom_208_7).
atom_number(molecule208,atom_208_7,7).
atom_coordinate_x(atom_208_7,5.9897).
atom_coordinate_y(atom_208_7,-2.3009).
atom_coordinate_z(atom_208_7,0.0000).
atom_symbol(atom_208_7,c).
mass_difference(atom_208_7,0).
charge(atom_208_7,0).
atom_atom_mapping_number(atom_208_7,0).
is_atom(atom_208_8).
atom_number(molecule208,atom_208_8,8).
atom_coordinate_x(atom_208_8,9.3153).
atom_coordinate_y(atom_208_8,-1.1458).
atom_coordinate_z(atom_208_8,0.0000).
atom_symbol(atom_208_8,cl).
mass_difference(atom_208_8,0).
charge(atom_208_8,0).
atom_atom_mapping_number(atom_208_8,0).
is_atom(atom_208_9).
atom_number(molecule208,atom_208_9,9).
atom_coordinate_x(atom_208_9,3.3256).
atom_coordinate_y(atom_208_9,-2.3009).
atom_coordinate_z(atom_208_9,0.0000).
atom_symbol(atom_208_9,c).
mass_difference(atom_208_9,0).
charge(atom_208_9,0).
atom_atom_mapping_number(atom_208_9,0).
is_atom(atom_208_10).
atom_number(molecule208,atom_208_10,10).
atom_coordinate_x(atom_208_10,1.9935).
atom_coordinate_y(atom_208_10,-2.3009).
atom_coordinate_z(atom_208_10,0.0000).
atom_symbol(atom_208_10,c).
mass_difference(atom_208_10,0).
charge(atom_208_10,0).
atom_atom_mapping_number(atom_208_10,0).
is_atom(atom_208_11).
atom_number(molecule208,atom_208_11,11).
atom_coordinate_x(atom_208_11,1.3321).
atom_coordinate_y(atom_208_11,-1.1458).
atom_coordinate_z(atom_208_11,0.0000).
atom_symbol(atom_208_11,c).
mass_difference(atom_208_11,0).
charge(atom_208_11,0).
atom_atom_mapping_number(atom_208_11,0).
is_atom(atom_208_12).
atom_number(molecule208,atom_208_12,12).
atom_coordinate_x(atom_208_12,1.9935).
atom_coordinate_y(atom_208_12,0.0000).
atom_coordinate_z(atom_208_12,0.0000).
atom_symbol(atom_208_12,c).
mass_difference(atom_208_12,0).
charge(atom_208_12,0).
atom_atom_mapping_number(atom_208_12,0).
is_atom(atom_208_13).
atom_number(molecule208,atom_208_13,13).
atom_coordinate_x(atom_208_13,3.3256).
atom_coordinate_y(atom_208_13,0.0000).
atom_coordinate_z(atom_208_13,0.0000).
atom_symbol(atom_208_13,c).
mass_difference(atom_208_13,0).
charge(atom_208_13,0).
atom_atom_mapping_number(atom_208_13,0).
is_atom(atom_208_14).
atom_number(molecule208,atom_208_14,14).
atom_coordinate_x(atom_208_14,0.0000).
atom_coordinate_y(atom_208_14,-1.1458).
atom_coordinate_z(atom_208_14,0.0000).
atom_symbol(atom_208_14,cl).
mass_difference(atom_208_14,0).
charge(atom_208_14,0).
atom_atom_mapping_number(atom_208_14,0).
dsstox_rid(molecule208,22515).
dsstox_cid(molecule208,2515).
dsstox_generic_sid(molecule208,22515).
% const9e5f924ca31be68dcacb04653784c5173e1374ad0477ac6f5dc27622 --> 208_NCTRER_v4b
dsstox_fileid(molecule208,const9e5f924ca31be68dcacb04653784c5173e1374ad0477ac6f5dc27622).
structure_formula(molecule208,c12h8cl2).
structure_molecularweight(molecule208,223.0979).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule208,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule208,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule208,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const3bb0d86a91fbe8e218037ac6b61d30dff0204966859d7ca209f4bdae --> 4,4'-dichlorobiphenyl
testsubstance_chemicalname(molecule208,const3bb0d86a91fbe8e218037ac6b61d30dff0204966859d7ca209f4bdae).
% const29e937b571259afe2da00bd76b0d90975015cd2238aa65fb31a5ab70 --> 2050-68-2
testsubstance_casrn(molecule208,const29e937b571259afe2da00bd76b0d90975015cd2238aa65fb31a5ab70).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule208,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const3bb0d86a91fbe8e218037ac6b61d30dff0204966859d7ca209f4bdae --> 4,4'-dichlorobiphenyl
structure_chemicalname_iupac(molecule208,const3bb0d86a91fbe8e218037ac6b61d30dff0204966859d7ca209f4bdae).
% constccc2e62dc1940a3fe12839eb9b07272529905a3338dc25550ee8861d --> C1(C2=CC=C(C=C2)Cl)C=CC(=CC=1)Cl
structure_smiles(molecule208,constccc2e62dc1940a3fe12839eb9b07272529905a3338dc25550ee8861d).
% constccc2e62dc1940a3fe12839eb9b07272529905a3338dc25550ee8861d --> C1(C2=CC=C(C=C2)Cl)C=CC(=CC=1)Cl
structure_parent_smiles(molecule208,constccc2e62dc1940a3fe12839eb9b07272529905a3338dc25550ee8861d).
% const4a63a01b672f4102ca1c6344887aa7bed3d54a6af303e885b3995621 --> InChI=1/C12H8Cl2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
structure_inchi(molecule208,const4a63a01b672f4102ca1c6344887aa7bed3d54a6af303e885b3995621).
% const4a51fccc5797f99d762d1cbf610e897fc37e59176c82addf35a8e304 --> YTBRNEUEFCNVHC-UHFFFAOYAH
structure_inchikey(molecule208,const4a51fccc5797f99d762d1cbf610e897fc37e59176c82addf35a8e304).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule208,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule208,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule208,rat).
% const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca --> Biphenyls PCBs
chemclass_erb(molecule208,const9b7af8c7f1e46e8545d9d5012625ac8578c4c839f468aea9daefedca).
er_rba(molecule208,0).
log_er_rba(molecule208,-10000).
mean_er_rba_chemclass(molecule208,0.0028).
f1_ring(molecule208,1).
f2_aromaticring(molecule208,1).
f3_phenolicring(molecule208,0).
f4_heteroatom(molecule208,0).
f5_phenol3nphenyl(molecule208,0).
f6_otherkeyfeatures(molecule208,0).
logp(molecule208,5.05).
number_of_atoms(molecule209,24).
number_of_bonds(molecule209,27).
number_of_atom_lists(molecule209,0).
has_binding_with(atom_209_1,atom_209_2).
first_bound_atom(bond4326,atom_209_1).
second_bound_atom(bond4326,atom_209_2).
single_bond(bond4326).
non_stereo_bond(bond4326).
either_ring_or_chain_topology(bond4326).
unmarked(bond4326).
has_binding_with(atom_209_1,atom_209_10).
first_bound_atom(bond4327,atom_209_1).
second_bound_atom(bond4327,atom_209_10).
single_bond(bond4327).
non_stereo_bond(bond4327).
either_ring_or_chain_topology(bond4327).
unmarked(bond4327).
has_binding_with(atom_209_1,atom_209_18).
first_bound_atom(bond4328,atom_209_1).
second_bound_atom(bond4328,atom_209_18).
single_bond(bond4328).
non_stereo_bond(bond4328).
either_ring_or_chain_topology(bond4328).
unmarked(bond4328).
has_binding_with(atom_209_1,atom_209_20).
first_bound_atom(bond4329,atom_209_1).
second_bound_atom(bond4329,atom_209_20).
single_bond(bond4329).
single_bond_up_stereochemistry(bond4329).
either_ring_or_chain_topology(bond4329).
unmarked(bond4329).
has_binding_with(atom_209_2,atom_209_3).
first_bound_atom(bond4330,atom_209_2).
second_bound_atom(bond4330,atom_209_3).
single_bond(bond4330).
non_stereo_bond(bond4330).
either_ring_or_chain_topology(bond4330).
unmarked(bond4330).
has_binding_with(atom_209_2,atom_209_16).
first_bound_atom(bond4331,atom_209_2).
second_bound_atom(bond4331,atom_209_16).
single_bond(bond4331).
non_stereo_bond(bond4331).
either_ring_or_chain_topology(bond4331).
unmarked(bond4331).
has_binding_with(atom_209_2,atom_209_23).
first_bound_atom(bond4332,atom_209_2).
second_bound_atom(bond4332,atom_209_23).
single_bond(bond4332).
single_bond_down_stereochemistry(bond4332).
either_ring_or_chain_topology(bond4332).
unmarked(bond4332).
has_binding_with(atom_209_3,atom_209_4).
first_bound_atom(bond4333,atom_209_3).
second_bound_atom(bond4333,atom_209_4).
single_bond(bond4333).
non_stereo_bond(bond4333).
either_ring_or_chain_topology(bond4333).
unmarked(bond4333).
has_binding_with(atom_209_3,atom_209_8).
first_bound_atom(bond4334,atom_209_3).
second_bound_atom(bond4334,atom_209_8).
single_bond(bond4334).
non_stereo_bond(bond4334).
either_ring_or_chain_topology(bond4334).
unmarked(bond4334).
has_binding_with(atom_209_3,atom_209_21).
first_bound_atom(bond4335,atom_209_3).
second_bound_atom(bond4335,atom_209_21).
single_bond(bond4335).
single_bond_up_stereochemistry(bond4335).
either_ring_or_chain_topology(bond4335).
unmarked(bond4335).
has_binding_with(atom_209_4,atom_209_5).
first_bound_atom(bond4336,atom_209_4).
second_bound_atom(bond4336,atom_209_5).
single_bond(bond4336).
non_stereo_bond(bond4336).
either_ring_or_chain_topology(bond4336).
unmarked(bond4336).
has_binding_with(atom_209_5,atom_209_6).
first_bound_atom(bond4337,atom_209_5).
second_bound_atom(bond4337,atom_209_6).
single_bond(bond4337).
non_stereo_bond(bond4337).
either_ring_or_chain_topology(bond4337).
unmarked(bond4337).
has_binding_with(atom_209_5,atom_209_24).
first_bound_atom(bond4338,atom_209_5).
second_bound_atom(bond4338,atom_209_24).
single_bond(bond4338).
single_bond_down_stereochemistry(bond4338).
either_ring_or_chain_topology(bond4338).
unmarked(bond4338).
has_binding_with(atom_209_6,atom_209_7).
first_bound_atom(bond4339,atom_209_6).
second_bound_atom(bond4339,atom_209_7).
double_bond(bond4339).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4339).
either_ring_or_chain_topology(bond4339).
unmarked(bond4339).
has_binding_with(atom_209_6,atom_209_15).
first_bound_atom(bond4340,atom_209_6).
second_bound_atom(bond4340,atom_209_15).
single_bond(bond4340).
non_stereo_bond(bond4340).
either_ring_or_chain_topology(bond4340).
unmarked(bond4340).
has_binding_with(atom_209_7,atom_209_8).
first_bound_atom(bond4341,atom_209_7).
second_bound_atom(bond4341,atom_209_8).
single_bond(bond4341).
non_stereo_bond(bond4341).
either_ring_or_chain_topology(bond4341).
unmarked(bond4341).
has_binding_with(atom_209_7,atom_209_11).
first_bound_atom(bond4342,atom_209_7).
second_bound_atom(bond4342,atom_209_11).
single_bond(bond4342).
non_stereo_bond(bond4342).
either_ring_or_chain_topology(bond4342).
unmarked(bond4342).
has_binding_with(atom_209_8,atom_209_9).
first_bound_atom(bond4343,atom_209_8).
second_bound_atom(bond4343,atom_209_9).
single_bond(bond4343).
non_stereo_bond(bond4343).
either_ring_or_chain_topology(bond4343).
unmarked(bond4343).
has_binding_with(atom_209_8,atom_209_22).
first_bound_atom(bond4344,atom_209_8).
second_bound_atom(bond4344,atom_209_22).
single_bond(bond4344).
single_bond_down_stereochemistry(bond4344).
either_ring_or_chain_topology(bond4344).
unmarked(bond4344).
has_binding_with(atom_209_9,atom_209_10).
first_bound_atom(bond4345,atom_209_9).
second_bound_atom(bond4345,atom_209_10).
single_bond(bond4345).
non_stereo_bond(bond4345).
either_ring_or_chain_topology(bond4345).
unmarked(bond4345).
has_binding_with(atom_209_11,atom_209_12).
first_bound_atom(bond4346,atom_209_11).
second_bound_atom(bond4346,atom_209_12).
double_bond(bond4346).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4346).
either_ring_or_chain_topology(bond4346).
unmarked(bond4346).
has_binding_with(atom_209_12,atom_209_13).
first_bound_atom(bond4347,atom_209_12).
second_bound_atom(bond4347,atom_209_13).
single_bond(bond4347).
non_stereo_bond(bond4347).
either_ring_or_chain_topology(bond4347).
unmarked(bond4347).
has_binding_with(atom_209_13,atom_209_14).
first_bound_atom(bond4348,atom_209_13).
second_bound_atom(bond4348,atom_209_14).
single_bond(bond4348).
non_stereo_bond(bond4348).
either_ring_or_chain_topology(bond4348).
unmarked(bond4348).
has_binding_with(atom_209_13,atom_209_15).
first_bound_atom(bond4349,atom_209_13).
second_bound_atom(bond4349,atom_209_15).
double_bond(bond4349).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4349).
either_ring_or_chain_topology(bond4349).
unmarked(bond4349).
has_binding_with(atom_209_16,atom_209_17).
first_bound_atom(bond4350,atom_209_16).
second_bound_atom(bond4350,atom_209_17).
single_bond(bond4350).
non_stereo_bond(bond4350).
either_ring_or_chain_topology(bond4350).
unmarked(bond4350).
has_binding_with(atom_209_17,atom_209_18).
first_bound_atom(bond4351,atom_209_17).
second_bound_atom(bond4351,atom_209_18).
single_bond(bond4351).
non_stereo_bond(bond4351).
either_ring_or_chain_topology(bond4351).
unmarked(bond4351).
has_binding_with(atom_209_18,atom_209_19).
first_bound_atom(bond4352,atom_209_18).
second_bound_atom(bond4352,atom_209_19).
single_bond(bond4352).
single_bond_up_stereochemistry(bond4352).
either_ring_or_chain_topology(bond4352).
unmarked(bond4352).
is_atom(atom_209_1).
atom_number(molecule209,atom_209_1,1).
atom_coordinate_x(atom_209_1,6.8842).
atom_coordinate_y(atom_209_1,-1.6675).
atom_coordinate_z(atom_209_1,0.0000).
atom_symbol(atom_209_1,c).
mass_difference(atom_209_1,0).
charge(atom_209_1,0).
atom_atom_mapping_number(atom_209_1,0).
is_atom(atom_209_2).
atom_number(molecule209,atom_209_2,2).
atom_coordinate_x(atom_209_2,6.8842).
atom_coordinate_y(atom_209_2,-2.9962).
atom_coordinate_z(atom_209_2,0.0000).
atom_symbol(atom_209_2,c).
mass_difference(atom_209_2,0).
charge(atom_209_2,0).
atom_atom_mapping_number(atom_209_2,0).
is_atom(atom_209_3).
atom_number(molecule209,atom_209_3,3).
atom_coordinate_x(atom_209_3,5.7338).
atom_coordinate_y(atom_209_3,-3.6561).
atom_coordinate_z(atom_209_3,0.0000).
atom_symbol(atom_209_3,c).
mass_difference(atom_209_3,0).
charge(atom_209_3,0).
atom_atom_mapping_number(atom_209_3,0).
is_atom(atom_209_4).
atom_number(molecule209,atom_209_4,4).
atom_coordinate_x(atom_209_4,5.7338).
atom_coordinate_y(atom_209_4,-4.9759).
atom_coordinate_z(atom_209_4,0.0000).
atom_symbol(atom_209_4,c).
mass_difference(atom_209_4,0).
charge(atom_209_4,0).
atom_atom_mapping_number(atom_209_4,0).
is_atom(atom_209_5).
atom_number(molecule209,atom_209_5,5).
atom_coordinate_x(atom_209_5,4.5835).
atom_coordinate_y(atom_209_5,-5.6446).
atom_coordinate_z(atom_209_5,0.0000).
atom_symbol(atom_209_5,c).
mass_difference(atom_209_5,0).
charge(atom_209_5,0).
atom_atom_mapping_number(atom_209_5,0).
is_atom(atom_209_6).
atom_number(molecule209,atom_209_6,6).
atom_coordinate_x(atom_209_6,3.4421).
atom_coordinate_y(atom_209_6,-4.9759).
atom_coordinate_z(atom_209_6,0.0000).
atom_symbol(atom_209_6,c).
mass_difference(atom_209_6,0).
charge(atom_209_6,0).
atom_atom_mapping_number(atom_209_6,0).
is_atom(atom_209_7).
atom_number(molecule209,atom_209_7,7).
atom_coordinate_x(atom_209_7,3.4421).
atom_coordinate_y(atom_209_7,-3.6561).
atom_coordinate_z(atom_209_7,0.0000).
atom_symbol(atom_209_7,c).
mass_difference(atom_209_7,0).
charge(atom_209_7,0).
atom_atom_mapping_number(atom_209_7,0).
is_atom(atom_209_8).
atom_number(molecule209,atom_209_8,8).
atom_coordinate_x(atom_209_8,4.5835).
atom_coordinate_y(atom_209_8,-2.9962).
atom_coordinate_z(atom_209_8,0.0000).
atom_symbol(atom_209_8,c).
mass_difference(atom_209_8,0).
charge(atom_209_8,0).
atom_atom_mapping_number(atom_209_8,0).
is_atom(atom_209_9).
atom_number(molecule209,atom_209_9,9).
atom_coordinate_x(atom_209_9,4.5835).
atom_coordinate_y(atom_209_9,-1.6675).
atom_coordinate_z(atom_209_9,0.0000).
atom_symbol(atom_209_9,c).
mass_difference(atom_209_9,0).
charge(atom_209_9,0).
atom_atom_mapping_number(atom_209_9,0).
is_atom(atom_209_10).
atom_number(molecule209,atom_209_10,10).
atom_coordinate_x(atom_209_10,5.7338).
atom_coordinate_y(atom_209_10,-1.0077).
atom_coordinate_z(atom_209_10,0.0000).
atom_symbol(atom_209_10,c).
mass_difference(atom_209_10,0).
charge(atom_209_10,0).
atom_atom_mapping_number(atom_209_10,0).
is_atom(atom_209_11).
atom_number(molecule209,atom_209_11,11).
atom_coordinate_x(atom_209_11,2.2917).
atom_coordinate_y(atom_209_11,-2.9962).
atom_coordinate_z(atom_209_11,0.0000).
atom_symbol(atom_209_11,c).
mass_difference(atom_209_11,0).
charge(atom_209_11,0).
atom_atom_mapping_number(atom_209_11,0).
is_atom(atom_209_12).
atom_number(molecule209,atom_209_12,12).
atom_coordinate_x(atom_209_12,1.1503).
atom_coordinate_y(atom_209_12,-3.6561).
atom_coordinate_z(atom_209_12,0.0000).
atom_symbol(atom_209_12,c).
mass_difference(atom_209_12,0).
charge(atom_209_12,0).
atom_atom_mapping_number(atom_209_12,0).
is_atom(atom_209_13).
atom_number(molecule209,atom_209_13,13).
atom_coordinate_x(atom_209_13,1.1503).
atom_coordinate_y(atom_209_13,-4.9759).
atom_coordinate_z(atom_209_13,0.0000).
atom_symbol(atom_209_13,c).
mass_difference(atom_209_13,0).
charge(atom_209_13,0).
atom_atom_mapping_number(atom_209_13,0).
is_atom(atom_209_14).
atom_number(molecule209,atom_209_14,14).
atom_coordinate_x(atom_209_14,0.0000).
atom_coordinate_y(atom_209_14,-5.6446).
atom_coordinate_z(atom_209_14,0.0000).
atom_symbol(atom_209_14,o).
mass_difference(atom_209_14,0).
charge(atom_209_14,0).
atom_atom_mapping_number(atom_209_14,0).
is_atom(atom_209_15).
atom_number(molecule209,atom_209_15,15).
atom_coordinate_x(atom_209_15,2.2917).
atom_coordinate_y(atom_209_15,-5.6446).
atom_coordinate_z(atom_209_15,0.0000).
atom_symbol(atom_209_15,c).
mass_difference(atom_209_15,0).
charge(atom_209_15,0).
atom_atom_mapping_number(atom_209_15,0).
is_atom(atom_209_16).
atom_number(molecule209,atom_209_16,16).
atom_coordinate_x(atom_209_16,8.1415).
atom_coordinate_y(atom_209_16,-3.4064).
atom_coordinate_z(atom_209_16,0.0000).
atom_symbol(atom_209_16,c).
mass_difference(atom_209_16,0).
charge(atom_209_16,0).
atom_atom_mapping_number(atom_209_16,0).
is_atom(atom_209_17).
atom_number(molecule209,atom_209_17,17).
atom_coordinate_x(atom_209_17,8.9173).
atom_coordinate_y(atom_209_17,-2.3274).
atom_coordinate_z(atom_209_17,0.0000).
atom_symbol(atom_209_17,c).
mass_difference(atom_209_17,0).
charge(atom_209_17,0).
atom_atom_mapping_number(atom_209_17,0).
is_atom(atom_209_18).
atom_number(molecule209,atom_209_18,18).
atom_coordinate_x(atom_209_18,8.1415).
atom_coordinate_y(atom_209_18,-1.2573).
atom_coordinate_z(atom_209_18,0.0000).
atom_symbol(atom_209_18,c).
mass_difference(atom_209_18,0).
charge(atom_209_18,0).
atom_atom_mapping_number(atom_209_18,0).
is_atom(atom_209_19).
atom_number(molecule209,atom_209_19,19).
atom_coordinate_x(atom_209_19,8.5517).
atom_coordinate_y(atom_209_19,0.0000).
atom_coordinate_z(atom_209_19,0.0000).
atom_symbol(atom_209_19,o).
mass_difference(atom_209_19,0).
charge(atom_209_19,0).
atom_atom_mapping_number(atom_209_19,0).
is_atom(atom_209_20).
atom_number(molecule209,atom_209_20,20).
atom_coordinate_x(atom_209_20,6.8842).
atom_coordinate_y(atom_209_20,-0.2854).
atom_coordinate_z(atom_209_20,0.0000).
atom_symbol(atom_209_20,c).
mass_difference(atom_209_20,0).
charge(atom_209_20,0).
atom_atom_mapping_number(atom_209_20,0).
is_atom(atom_209_21).
atom_number(molecule209,atom_209_21,21).
atom_coordinate_x(atom_209_21,5.7338).
atom_coordinate_y(atom_209_21,-2.4612).
atom_coordinate_z(atom_209_21,0.0000).
atom_symbol(atom_209_21,h).
mass_difference(atom_209_21,0).
charge(atom_209_21,0).
atom_atom_mapping_number(atom_209_21,0).
is_atom(atom_209_22).
atom_number(molecule209,atom_209_22,22).
atom_coordinate_x(atom_209_22,4.5835).
atom_coordinate_y(atom_209_22,-4.3606).
atom_coordinate_z(atom_209_22,0.0000).
atom_symbol(atom_209_22,h).
mass_difference(atom_209_22,0).
charge(atom_209_22,0).
atom_atom_mapping_number(atom_209_22,0).
is_atom(atom_209_23).
atom_number(molecule209,atom_209_23,23).
atom_coordinate_x(atom_209_23,6.9466).
atom_coordinate_y(atom_209_23,-4.3606).
atom_coordinate_z(atom_209_23,0.0000).
atom_symbol(atom_209_23,h).
mass_difference(atom_209_23,0).
charge(atom_209_23,0).
atom_atom_mapping_number(atom_209_23,0).
is_atom(atom_209_24).
atom_number(molecule209,atom_209_24,24).
atom_coordinate_x(atom_209_24,4.5835).
atom_coordinate_y(atom_209_24,-7.1071).
atom_coordinate_z(atom_209_24,0.0000).
atom_symbol(atom_209_24,o).
mass_difference(atom_209_24,0).
charge(atom_209_24,0).
atom_atom_mapping_number(atom_209_24,0).
dsstox_rid(molecule209,22516).
dsstox_cid(molecule209,2516).
dsstox_generic_sid(molecule209,22516).
% const7bc3c90e759daad629fa6ded2a82c53bd4b7979c395674e27fdc3951 --> 209_NCTRER_v4b
dsstox_fileid(molecule209,const7bc3c90e759daad629fa6ded2a82c53bd4b7979c395674e27fdc3951).
structure_formula(molecule209,c18h24o3).
structure_molecularweight(molecule209,288.3858).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule209,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule209,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule209,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const6efc39af31e665d43de2a0c2175b7162355a494bb166e09726eddcda --> 6alpha-hydroxy-estradiol
testsubstance_chemicalname(molecule209,const6efc39af31e665d43de2a0c2175b7162355a494bb166e09726eddcda).
% const09085bb418206eb61cc95bb19e34ca430f3767b96f1437337a2e9553 --> 1229-24-9
testsubstance_casrn(molecule209,const09085bb418206eb61cc95bb19e34ca430f3767b96f1437337a2e9553).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule209,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule209,stereochem).
% const14d5522b0edda8d63e8c91894b2cf53559f283a2e5ebcc3275438e85 --> (6alpha,17beta)-estra-1,3,5(10)-triene-3,6,17-triol
structure_chemicalname_iupac(molecule209,const14d5522b0edda8d63e8c91894b2cf53559f283a2e5ebcc3275438e85).
% consta6d01eb63beb944991fdfdddcbff3543ab7ed9fe45467605dbe9f119 --> [C@]12([C@]([C@@]3(C[C@@H](C4=C([C@@](CC1)3[H])C=CC(O)=C4)O)[H])(CC[C@H]2O)[H])C
structure_smiles(molecule209,consta6d01eb63beb944991fdfdddcbff3543ab7ed9fe45467605dbe9f119).
% consta6d01eb63beb944991fdfdddcbff3543ab7ed9fe45467605dbe9f119 --> [C@]12([C@]([C@@]3(C[C@@H](C4=C([C@@](CC1)3[H])C=CC(O)=C4)O)[H])(CC[C@H]2O)[H])C
structure_parent_smiles(molecule209,consta6d01eb63beb944991fdfdddcbff3543ab7ed9fe45467605dbe9f119).
% const1291c649ebf2b1cff0476096303d6993a9026be3ecfb5950329ac9f0 --> InChI=1/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16+,17+,18+/m1/s1
structure_inchi(molecule209,const1291c649ebf2b1cff0476096303d6993a9026be3ecfb5950329ac9f0).
% const1f1a2e5706f19f7f0350f4b00261f6e1a9830ab122bfc4397218c098 --> QZZRQURPSRWTLG-WOVZSMEKBS
structure_inchikey(molecule209,const1f1a2e5706f19f7f0350f4b00261f6e1a9830ab122bfc4397218c098).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule209,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule209,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule209,rat).
% constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef --> Steroids With aromatic A ring
chemclass_erb(molecule209,constbf02b4eae9826dd4af5e38d8c1894283711f6735391eba63ccf063ef).
er_rba(molecule209,0.708).
log_er_rba(molecule209,-0.15).
mean_er_rba_chemclass(molecule209,1.24).
f1_ring(molecule209,1).
f2_aromaticring(molecule209,1).
f3_phenolicring(molecule209,1).
f4_heteroatom(molecule209,0).
f5_phenol3nphenyl(molecule209,0).
f6_otherkeyfeatures(molecule209,1).
logp(molecule209,2.81).
number_of_atoms(molecule210,25).
number_of_bonds(molecule210,28).
number_of_atom_lists(molecule210,0).
has_binding_with(atom_210_1,atom_210_2).
first_bound_atom(bond4353,atom_210_1).
second_bound_atom(bond4353,atom_210_2).
single_bond(bond4353).
non_stereo_bond(bond4353).
either_ring_or_chain_topology(bond4353).
unmarked(bond4353).
has_binding_with(atom_210_1,atom_210_10).
first_bound_atom(bond4354,atom_210_1).
second_bound_atom(bond4354,atom_210_10).
single_bond(bond4354).
non_stereo_bond(bond4354).
either_ring_or_chain_topology(bond4354).
unmarked(bond4354).
has_binding_with(atom_210_1,atom_210_18).
first_bound_atom(bond4355,atom_210_1).
second_bound_atom(bond4355,atom_210_18).
single_bond(bond4355).
non_stereo_bond(bond4355).
either_ring_or_chain_topology(bond4355).
unmarked(bond4355).
has_binding_with(atom_210_1,atom_210_20).
first_bound_atom(bond4356,atom_210_1).
second_bound_atom(bond4356,atom_210_20).
single_bond(bond4356).
single_bond_up_stereochemistry(bond4356).
either_ring_or_chain_topology(bond4356).
unmarked(bond4356).
has_binding_with(atom_210_2,atom_210_3).
first_bound_atom(bond4357,atom_210_2).
second_bound_atom(bond4357,atom_210_3).
single_bond(bond4357).
non_stereo_bond(bond4357).
either_ring_or_chain_topology(bond4357).
unmarked(bond4357).
has_binding_with(atom_210_2,atom_210_16).
first_bound_atom(bond4358,atom_210_2).
second_bound_atom(bond4358,atom_210_16).
single_bond(bond4358).
non_stereo_bond(bond4358).
either_ring_or_chain_topology(bond4358).
unmarked(bond4358).
has_binding_with(atom_210_2,atom_210_23).
first_bound_atom(bond4359,atom_210_2).
second_bound_atom(bond4359,atom_210_23).
single_bond(bond4359).
single_bond_down_stereochemistry(bond4359).
either_ring_or_chain_topology(bond4359).
unmarked(bond4359).
has_binding_with(atom_210_3,atom_210_4).
first_bound_atom(bond4360,atom_210_3).
second_bound_atom(bond4360,atom_210_4).
single_bond(bond4360).
non_stereo_bond(bond4360).
either_ring_or_chain_topology(bond4360).
unmarked(bond4360).
has_binding_with(atom_210_3,atom_210_8).
first_bound_atom(bond4361,atom_210_3).
second_bound_atom(bond4361,atom_210_8).
single_bond(bond4361).
non_stereo_bond(bond4361).
either_ring_or_chain_topology(bond4361).
unmarked(bond4361).
has_binding_with(atom_210_3,atom_210_21).
first_bound_atom(bond4362,atom_210_3).
second_bound_atom(bond4362,atom_210_21).
single_bond(bond4362).
single_bond_up_stereochemistry(bond4362).
either_ring_or_chain_topology(bond4362).
unmarked(bond4362).
has_binding_with(atom_210_4,atom_210_5).
first_bound_atom(bond4363,atom_210_4).
second_bound_atom(bond4363,atom_210_5).
single_bond(bond4363).
non_stereo_bond(bond4363).
either_ring_or_chain_topology(bond4363).
unmarked(bond4363).
has_binding_with(atom_210_5,atom_210_6).
first_bound_atom(bond4364,atom_210_5).
second_bound_atom(bond4364,atom_210_6).
single_bond(bond4364).
non_stereo_bond(bond4364).
either_ring_or_chain_topology(bond4364).
unmarked(bond4364).
has_binding_with(atom_210_6,atom_210_7).
first_bound_atom(bond4365,atom_210_6).
second_bound_atom(bond4365,atom_210_7).
double_bond(bond4365).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4365).
either_ring_or_chain_topology(bond4365).
unmarked(bond4365).
has_binding_with(atom_210_6,atom_210_15).
first_bound_atom(bond4366,atom_210_6).
second_bound_atom(bond4366,atom_210_15).
single_bond(bond4366).
non_stereo_bond(bond4366).
either_ring_or_chain_topology(bond4366).
unmarked(bond4366).
has_binding_with(atom_210_7,atom_210_8).
first_bound_atom(bond4367,atom_210_7).
second_bound_atom(bond4367,atom_210_8).
single_bond(bond4367).
non_stereo_bond(bond4367).
either_ring_or_chain_topology(bond4367).
unmarked(bond4367).
has_binding_with(atom_210_7,atom_210_11).
first_bound_atom(bond4368,atom_210_7).
second_bound_atom(bond4368,atom_210_11).
single_bond(bond4368).
non_stereo_bond(bond4368).
either_ring_or_chain_topology(bond4368).
unmarked(bond4368).
has_binding_with(atom_210_8,atom_210_9).
first_bound_atom(bond4369,atom_210_8).
second_bound_atom(bond4369,atom_210_9).
single_bond(bond4369).
non_stereo_bond(bond4369).
either_ring_or_chain_topology(bond4369).
unmarked(bond4369).
has_binding_with(atom_210_8,atom_210_22).
first_bound_atom(bond4370,atom_210_8).
second_bound_atom(bond4370,atom_210_22).
single_bond(bond4370).
single_bond_down_stereochemistry(bond4370).
either_ring_or_chain_topology(bond4370).
unmarked(bond4370).
has_binding_with(atom_210_9,atom_210_10).
first_bound_atom(bond4371,atom_210_9).
second_bound_atom(bond4371,atom_210_10).
single_bond(bond4371).
non_stereo_bond(bond4371).
either_ring_or_chain_topology(bond4371).
unmarked(bond4371).
has_binding_with(atom_210_11,atom_210_12).
first_bound_atom(bond4372,atom_210_11).
second_bound_atom(bond4372,atom_210_12).
single_bond(bond4372).
non_stereo_bond(bond4372).
either_ring_or_chain_topology(bond4372).
unmarked(bond4372).
has_binding_with(atom_210_12,atom_210_13).
first_bound_atom(bond4373,atom_210_12).
second_bound_atom(bond4373,atom_210_13).
single_bond(bond4373).
non_stereo_bond(bond4373).
either_ring_or_chain_topology(bond4373).
unmarked(bond4373).
has_binding_with(atom_210_13,atom_210_14).
first_bound_atom(bond4374,atom_210_13).
second_bound_atom(bond4374,atom_210_14).
double_bond(bond4374).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4374).
either_ring_or_chain_topology(bond4374).
unmarked(bond4374).
has_binding_with(atom_210_13,atom_210_15).
first_bound_atom(bond4375,atom_210_13).
second_bound_atom(bond4375,atom_210_15).
single_bond(bond4375).
non_stereo_bond(bond4375).
either_ring_or_chain_topology(bond4375).
unmarked(bond4375).
has_binding_with(atom_210_16,atom_210_17).
first_bound_atom(bond4376,atom_210_16).
second_bound_atom(bond4376,atom_210_17).
single_bond(bond4376).
non_stereo_bond(bond4376).
either_ring_or_chain_topology(bond4376).
unmarked(bond4376).
has_binding_with(atom_210_17,atom_210_18).
first_bound_atom(bond4377,atom_210_17).
second_bound_atom(bond4377,atom_210_18).
single_bond(bond4377).
non_stereo_bond(bond4377).
either_ring_or_chain_topology(bond4377).
unmarked(bond4377).
has_binding_with(atom_210_18,atom_210_19).
first_bound_atom(bond4378,atom_210_18).
second_bound_atom(bond4378,atom_210_19).
single_bond(bond4378).
single_bond_up_stereochemistry(bond4378).
either_ring_or_chain_topology(bond4378).
unmarked(bond4378).
has_binding_with(atom_210_18,atom_210_24).
first_bound_atom(bond4379,atom_210_18).
second_bound_atom(bond4379,atom_210_24).
single_bond(bond4379).
single_bond_down_stereochemistry(bond4379).
either_ring_or_chain_topology(bond4379).
unmarked(bond4379).
has_binding_with(atom_210_24,atom_210_25).
first_bound_atom(bond4380,atom_210_24).
second_bound_atom(bond4380,atom_210_25).
triple_bond(bond4380).
either_ring_or_chain_topology(bond4380).
unmarked(bond4380).
is_atom(atom_210_1).
atom_number(molecule210,atom_210_1,1).
atom_coordinate_x(atom_210_1,6.7535).
atom_coordinate_y(atom_210_1,-1.6313).
atom_coordinate_z(atom_210_1,0.0000).
atom_symbol(atom_210_1,c).
mass_difference(atom_210_1,0).
charge(atom_210_1,0).
atom_atom_mapping_number(atom_210_1,0).
is_atom(atom_210_2).
atom_number(molecule210,atom_210_2,2).
atom_coordinate_x(atom_210_2,6.7535).
atom_coordinate_y(atom_210_2,-2.9318).
atom_coordinate_z(atom_210_2,0.0000).
atom_symbol(atom_210_2,c).
mass_difference(atom_210_2,0).
charge(atom_210_2,0).
atom_atom_mapping_number(atom_210_2,0).
is_atom(atom_210_3).
atom_number(molecule210,atom_210_3,3).
atom_coordinate_x(atom_210_3,5.6241).
atom_coordinate_y(atom_210_3,-3.5821).
atom_coordinate_z(atom_210_3,0.0000).
atom_symbol(atom_210_3,c).
mass_difference(atom_210_3,0).
charge(atom_210_3,0).
atom_atom_mapping_number(atom_210_3,0).
is_atom(atom_210_4).
atom_number(molecule210,atom_210_4,4).
atom_coordinate_x(atom_210_4,5.6241).
atom_coordinate_y(atom_210_4,-4.8826).
atom_coordinate_z(atom_210_4,0.0000).
atom_symbol(atom_210_4,c).
mass_difference(atom_210_4,0).
charge(atom_210_4,0).
atom_atom_mapping_number(atom_210_4,0).
is_atom(atom_210_5).
atom_number(molecule210,atom_210_5,5).
atom_coordinate_x(atom_210_5,4.5061).
atom_coordinate_y(atom_210_5,-5.5328).
atom_coordinate_z(atom_210_5,0.0000).
atom_symbol(atom_210_5,c).
mass_difference(atom_210_5,0).
charge(atom_210_5,0).
atom_atom_mapping_number(atom_210_5,0).
is_atom(atom_210_6).
atom_number(molecule210,atom_210_6,6).
atom_coordinate_x(atom_210_6,3.3767).
atom_coordinate_y(atom_210_6,-4.8826).
atom_coordinate_z(atom_210_6,0.0000).
atom_symbol(atom_210_6,c).
mass_difference(atom_210_6,0).
charge(atom_210_6,0).
atom_atom_mapping_number(atom_210_6,0).
is_atom(atom_210_7).
atom_number(molecule210,atom_210_7,7).
atom_coordinate_x(atom_210_7,3.3767).
atom_coordinate_y(atom_210_7,-3.5821).
atom_coordinate_z(atom_210_7,0.0000).
atom_symbol(atom_210_7,c).
mass_difference(atom_210_7,0).
charge(atom_210_7,0).
atom_atom_mapping_number(atom_210_7,0).
is_atom(atom_210_8).
atom_number(molecule210,atom_210_8,8).
atom_coordinate_x(atom_210_8,4.5061).
atom_coordinate_y(atom_210_8,-2.9318).
atom_coordinate_z(atom_210_8,0.0000).
atom_symbol(atom_210_8,c).
mass_difference(atom_210_8,0).
charge(atom_210_8,0).
atom_atom_mapping_number(atom_210_8,0).
is_atom(atom_210_9).
atom_number(molecule210,atom_210_9,9).
atom_coordinate_x(atom_210_9,4.5061).
atom_coordinate_y(atom_210_9,-1.6313).
atom_coordinate_z(atom_210_9,0.0000).
atom_symbol(atom_210_9,c).
mass_difference(atom_210_9,0).
charge(atom_210_9,0).
atom_atom_mapping_number(atom_210_9,0).
is_atom(atom_210_10).
atom_number(molecule210,atom_210_10,10).
atom_coordinate_x(atom_210_10,5.6241).
atom_coordinate_y(atom_210_10,-0.9811).
atom_coordinate_z(atom_210_10,0.0000).
atom_symbol(atom_210_10,c).
mass_difference(atom_210_10,0).
charge(atom_210_10,0).
atom_atom_mapping_number(atom_210_10,0).
is_atom(atom_210_11).
atom_number(molecule210,atom_210_11,11).
atom_coordinate_x(atom_210_11,2.2474).
atom_coordinate_y(atom_210_11,-2.9318).
atom_coordinate_z(atom_210_11,0.0000).
atom_symbol(atom_210_11,c).
mass_difference(atom_210_11,0).
charge(atom_210_11,0).
atom_atom_mapping_number(atom_210_11,0).
is_atom(atom_210_12).
atom_number(molecule210,atom_210_12,12).
atom_coordinate_x(atom_210_12,1.1294).
atom_coordinate_y(atom_210_12,-3.5821).
atom_coordinate_z(atom_210_12,0.0000).
atom_symbol(atom_210_12,c).
mass_difference(atom_210_12,0).
charge(atom_210_12,0).
atom_atom_mapping_number(atom_210_12,0).
is_atom(atom_210_13).
atom_number(molecule210,atom_210_13,13).
atom_coordinate_x(atom_210_13,1.1294).
atom_coordinate_y(atom_210_13,-4.8826).
atom_coordinate_z(atom_210_13,0.0000).
atom_symbol(atom_210_13,c).
mass_difference(atom_210_13,0).
charge(atom_210_13,0).
atom_atom_mapping_number(atom_210_13,0).
is_atom(atom_210_14).
atom_number(molecule210,atom_210_14,14).
atom_coordinate_x(atom_210_14,0.0000).
atom_coordinate_y(atom_210_14,-5.5328).
atom_coordinate_z(atom_210_14,0.0000).
atom_symbol(atom_210_14,o).
mass_difference(atom_210_14,0).
charge(atom_210_14,0).
atom_atom_mapping_number(atom_210_14,0).
is_atom(atom_210_15).
atom_number(molecule210,atom_210_15,15).
atom_coordinate_x(atom_210_15,2.2474).
atom_coordinate_y(atom_210_15,-5.5328).
atom_coordinate_z(atom_210_15,0.0000).
atom_symbol(atom_210_15,c).
mass_difference(atom_210_15,0).
charge(atom_210_15,0).
atom_atom_mapping_number(atom_210_15,0).
is_atom(atom_210_16).
atom_number(molecule210,atom_210_16,16).
atom_coordinate_x(atom_210_16,7.9970).
atom_coordinate_y(atom_210_16,-3.3311).
atom_coordinate_z(atom_210_16,0.0000).
atom_symbol(atom_210_16,c).
mass_difference(atom_210_16,0).
charge(atom_210_16,0).
atom_atom_mapping_number(atom_210_16,0).
is_atom(atom_210_17).
atom_number(molecule210,atom_210_17,17).
atom_coordinate_x(atom_210_17,8.7613).
atom_coordinate_y(atom_210_17,-2.2816).
atom_coordinate_z(atom_210_17,0.0000).
atom_symbol(atom_210_17,c).
mass_difference(atom_210_17,0).
charge(atom_210_17,0).
atom_atom_mapping_number(atom_210_17,0).
is_atom(atom_210_18).
atom_number(molecule210,atom_210_18,18).
atom_coordinate_x(atom_210_18,7.9970).
atom_coordinate_y(atom_210_18,-1.2321).
atom_coordinate_z(atom_210_18,0.0000).
atom_symbol(atom_210_18,c).
mass_difference(atom_210_18,0).
charge(atom_210_18,0).
atom_atom_mapping_number(atom_210_18,0).
is_atom(atom_210_19).
atom_number(molecule210,atom_210_19,19).
atom_coordinate_x(atom_210_19,8.3962).
atom_coordinate_y(atom_210_19,0.0000).
atom_coordinate_z(atom_210_19,0.0000).
atom_symbol(atom_210_19,o).
mass_difference(atom_210_19,0).
charge(atom_210_19,0).
atom_atom_mapping_number(atom_210_19,0).
is_atom(atom_210_20).
atom_number(molecule210,atom_210_20,20).
atom_coordinate_x(atom_210_20,6.7649).
atom_coordinate_y(atom_210_20,-0.2738).
atom_coordinate_z(atom_210_20,0.0000).
atom_symbol(atom_210_20,c).
mass_difference(atom_210_20,0).
charge(atom_210_20,0).
atom_atom_mapping_number(atom_210_20,0).
is_atom(atom_210_21).
atom_number(molecule210,atom_210_21,21).
atom_coordinate_x(atom_210_21,5.6241).
atom_coordinate_y(atom_210_21,-2.4185).
atom_coordinate_z(atom_210_21,0.0000).
atom_symbol(atom_210_21,h).
mass_difference(atom_210_21,0).
charge(atom_210_21,0).
atom_atom_mapping_number(atom_210_21,0).
is_atom(atom_210_22).
atom_number(molecule210,atom_210_22,22).
atom_coordinate_x(atom_210_22,4.5061).
atom_coordinate_y(atom_210_22,-4.2780).
atom_coordinate_z(atom_210_22,0.0000).
atom_symbol(atom_210_22,h).
mass_difference(atom_210_22,0).
charge(atom_210_22,0).
atom_atom_mapping_number(atom_210_22,0).
is_atom(atom_210_23).
atom_number(molecule210,atom_210_23,23).
atom_coordinate_x(atom_210_23,6.8219).
atom_coordinate_y(atom_210_23,-4.2780).
atom_coordinate_z(atom_210_23,0.0000).
atom_symbol(atom_210_23,h).
mass_difference(atom_210_23,0).
charge(atom_210_23,0).
atom_atom_mapping_number(atom_210_23,0).
is_atom(atom_210_24).
atom_number(molecule210,atom_210_24,24).
atom_coordinate_x(atom_210_24,9.7994).
atom_coordinate_y(atom_210_24,-1.4032).
atom_coordinate_z(atom_210_24,0.0000).
atom_symbol(atom_210_24,c).
mass_difference(atom_210_24,0).
charge(atom_210_24,0).
atom_atom_mapping_number(atom_210_24,0).
is_atom(atom_210_25).
atom_number(molecule210,atom_210_25,25).
atom_coordinate_x(atom_210_25,11.4079).
atom_coordinate_y(atom_210_25,-1.5857).
atom_coordinate_z(atom_210_25,0.0000).
atom_symbol(atom_210_25,c).
mass_difference(atom_210_25,0).
charge(atom_210_25,0).
atom_atom_mapping_number(atom_210_25,0).
dsstox_rid(molecule210,22517).
dsstox_cid(molecule210,563).
dsstox_generic_sid(molecule210,21069).
% constff3b9063b8764a0e7a94256f01c27a486311a2df83ac5d884da6614d --> 210_NCTRER_v4b
dsstox_fileid(molecule210,constff3b9063b8764a0e7a94256f01c27a486311a2df83ac5d884da6614d).
structure_formula(molecule210,c20h26o2).
structure_molecularweight(molecule210,298.4192).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule210,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule210,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule210,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule210,norethynodrel).
% const221f447dcba7c7454c606b665a389b87fa9bcc0615f78fbfef588138 --> 68-23-5
testsubstance_casrn(molecule210,const221f447dcba7c7454c606b665a389b87fa9bcc0615f78fbfef588138).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule210,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule210,stereochem).
% const62264d74346d7880ae79e2a49f98ced8d3426b67aa725c6231a9c743 --> (17beta)-17-ethynyl-17-hydroxyestr-5(10)-en-3-one
structure_chemicalname_iupac(molecule210,const62264d74346d7880ae79e2a49f98ced8d3426b67aa725c6231a9c743).
% const266a02a7f6d834de1a0b1adc9ff48e309ab897a3aafd7946453250dc --> O=C2CC3=C(CC2)[C@]1([H])[C@](CC3)([H])[C@@](CC4)([H])[C@]([C@]4(O)C#C)(C)CC1
structure_smiles(molecule210,const266a02a7f6d834de1a0b1adc9ff48e309ab897a3aafd7946453250dc).
% constb04ed9017c3fe0bc59dda38aaf2e3bde5f9ffe9f44341643b1284136 --> O=C4CC\C3=C(\CC[C@@H]2[C@@H]3CC[C@@]1(C)[C@H]2CC[C@@]1(O)C#C)C4
structure_parent_smiles(molecule210,constb04ed9017c3fe0bc59dda38aaf2e3bde5f9ffe9f44341643b1284136).
% const75535652178557ecb86d08c5d7aa98a381e83772cc407f665ce3635c --> InChI=1/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,16-18,22H,4-12H2,2H3/t16-,17-,18+,19+,20+/m1/s1
structure_inchi(molecule210,const75535652178557ecb86d08c5d7aa98a381e83772cc407f665ce3635c).
% const913f119b377a8d7fee45f03f82269af50b2ded913ae2cb01714510a3 --> ICTXHFFSOAJUMG-SLHNCBLABT
structure_inchikey(molecule210,const913f119b377a8d7fee45f03f82269af50b2ded913ae2cb01714510a3).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule210,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule210,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule210,rat).
% constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430 --> Steroids Without aromatic A ring
chemclass_erb(molecule210,constd6b8ed33446ab8be8ed4d9912ccd33ca991abe0665defa9cdc7db430).
er_rba(molecule210,0.214).
log_er_rba(molecule210,-0.67).
mean_er_rba_chemclass(molecule210,1.24).
f1_ring(molecule210,1).
f2_aromaticring(molecule210,0).
f3_phenolicring(molecule210,0).
f4_heteroatom(molecule210,1).
f5_phenol3nphenyl(molecule210,0).
f6_otherkeyfeatures(molecule210,1).
logp(molecule210,3.51).
number_of_atoms(molecule211,20).
number_of_bonds(molecule211,21).
number_of_atom_lists(molecule211,0).
has_binding_with(atom_211_1,atom_211_2).
first_bound_atom(bond4381,atom_211_1).
second_bound_atom(bond4381,atom_211_2).
double_bond(bond4381).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4381).
either_ring_or_chain_topology(bond4381).
unmarked(bond4381).
has_binding_with(atom_211_1,atom_211_5).
first_bound_atom(bond4382,atom_211_1).
second_bound_atom(bond4382,atom_211_5).
single_bond(bond4382).
non_stereo_bond(bond4382).
either_ring_or_chain_topology(bond4382).
unmarked(bond4382).
has_binding_with(atom_211_1,atom_211_13).
first_bound_atom(bond4383,atom_211_1).
second_bound_atom(bond4383,atom_211_13).
single_bond(bond4383).
non_stereo_bond(bond4383).
either_ring_or_chain_topology(bond4383).
unmarked(bond4383).
has_binding_with(atom_211_2,atom_211_3).
first_bound_atom(bond4384,atom_211_2).
second_bound_atom(bond4384,atom_211_3).
single_bond(bond4384).
non_stereo_bond(bond4384).
either_ring_or_chain_topology(bond4384).
unmarked(bond4384).
has_binding_with(atom_211_2,atom_211_4).
first_bound_atom(bond4385,atom_211_2).
second_bound_atom(bond4385,atom_211_4).
single_bond(bond4385).
non_stereo_bond(bond4385).
either_ring_or_chain_topology(bond4385).
unmarked(bond4385).
has_binding_with(atom_211_5,atom_211_6).
first_bound_atom(bond4386,atom_211_5).
second_bound_atom(bond4386,atom_211_6).
double_bond(bond4386).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4386).
either_ring_or_chain_topology(bond4386).
unmarked(bond4386).
has_binding_with(atom_211_5,atom_211_10).
first_bound_atom(bond4387,atom_211_5).
second_bound_atom(bond4387,atom_211_10).
single_bond(bond4387).
non_stereo_bond(bond4387).
either_ring_or_chain_topology(bond4387).
unmarked(bond4387).
has_binding_with(atom_211_6,atom_211_7).
first_bound_atom(bond4388,atom_211_6).
second_bound_atom(bond4388,atom_211_7).
single_bond(bond4388).
non_stereo_bond(bond4388).
either_ring_or_chain_topology(bond4388).
unmarked(bond4388).
has_binding_with(atom_211_7,atom_211_8).
first_bound_atom(bond4389,atom_211_7).
second_bound_atom(bond4389,atom_211_8).
double_bond(bond4389).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4389).
either_ring_or_chain_topology(bond4389).
unmarked(bond4389).
has_binding_with(atom_211_8,atom_211_9).
first_bound_atom(bond4390,atom_211_8).
second_bound_atom(bond4390,atom_211_9).
single_bond(bond4390).
non_stereo_bond(bond4390).
either_ring_or_chain_topology(bond4390).
unmarked(bond4390).
has_binding_with(atom_211_8,atom_211_11).
first_bound_atom(bond4391,atom_211_8).
second_bound_atom(bond4391,atom_211_11).
single_bond(bond4391).
non_stereo_bond(bond4391).
either_ring_or_chain_topology(bond4391).
unmarked(bond4391).
has_binding_with(atom_211_9,atom_211_10).
first_bound_atom(bond4392,atom_211_9).
second_bound_atom(bond4392,atom_211_10).
double_bond(bond4392).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4392).
either_ring_or_chain_topology(bond4392).
unmarked(bond4392).
has_binding_with(atom_211_11,atom_211_12).
first_bound_atom(bond4393,atom_211_11).
second_bound_atom(bond4393,atom_211_12).
single_bond(bond4393).
non_stereo_bond(bond4393).
either_ring_or_chain_topology(bond4393).
unmarked(bond4393).
has_binding_with(atom_211_13,atom_211_14).
first_bound_atom(bond4394,atom_211_13).
second_bound_atom(bond4394,atom_211_14).
double_bond(bond4394).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4394).
either_ring_or_chain_topology(bond4394).
unmarked(bond4394).
has_binding_with(atom_211_13,atom_211_18).
first_bound_atom(bond4395,atom_211_13).
second_bound_atom(bond4395,atom_211_18).
single_bond(bond4395).
non_stereo_bond(bond4395).
either_ring_or_chain_topology(bond4395).
unmarked(bond4395).
has_binding_with(atom_211_14,atom_211_15).
first_bound_atom(bond4396,atom_211_14).
second_bound_atom(bond4396,atom_211_15).
single_bond(bond4396).
non_stereo_bond(bond4396).
either_ring_or_chain_topology(bond4396).
unmarked(bond4396).
has_binding_with(atom_211_15,atom_211_16).
first_bound_atom(bond4397,atom_211_15).
second_bound_atom(bond4397,atom_211_16).
double_bond(bond4397).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4397).
either_ring_or_chain_topology(bond4397).
unmarked(bond4397).
has_binding_with(atom_211_16,atom_211_17).
first_bound_atom(bond4398,atom_211_16).
second_bound_atom(bond4398,atom_211_17).
single_bond(bond4398).
non_stereo_bond(bond4398).
either_ring_or_chain_topology(bond4398).
unmarked(bond4398).
has_binding_with(atom_211_16,atom_211_19).
first_bound_atom(bond4399,atom_211_16).
second_bound_atom(bond4399,atom_211_19).
single_bond(bond4399).
non_stereo_bond(bond4399).
either_ring_or_chain_topology(bond4399).
unmarked(bond4399).
has_binding_with(atom_211_17,atom_211_18).
first_bound_atom(bond4400,atom_211_17).
second_bound_atom(bond4400,atom_211_18).
double_bond(bond4400).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4400).
either_ring_or_chain_topology(bond4400).
unmarked(bond4400).
has_binding_with(atom_211_19,atom_211_20).
first_bound_atom(bond4401,atom_211_19).
second_bound_atom(bond4401,atom_211_20).
single_bond(bond4401).
non_stereo_bond(bond4401).
either_ring_or_chain_topology(bond4401).
unmarked(bond4401).
is_atom(atom_211_1).
atom_number(molecule211,atom_211_1,1).
atom_coordinate_x(atom_211_1,4.6020).
atom_coordinate_y(atom_211_1,-3.9905).
atom_coordinate_z(atom_211_1,0.0000).
atom_symbol(atom_211_1,c).
mass_difference(atom_211_1,0).
charge(atom_211_1,0).
atom_atom_mapping_number(atom_211_1,0).
is_atom(atom_211_2).
atom_number(molecule211,atom_211_2,2).
atom_coordinate_x(atom_211_2,4.6020).
atom_coordinate_y(atom_211_2,-5.3172).
atom_coordinate_z(atom_211_2,0.0000).
atom_symbol(atom_211_2,c).
mass_difference(atom_211_2,0).
charge(atom_211_2,0).
atom_atom_mapping_number(atom_211_2,0).
is_atom(atom_211_3).
atom_number(molecule211,atom_211_3,3).
atom_coordinate_x(atom_211_3,5.7629).
atom_coordinate_y(atom_211_3,-5.9805).
atom_coordinate_z(atom_211_3,0.0000).
atom_symbol(atom_211_3,cl).
mass_difference(atom_211_3,0).
charge(atom_211_3,0).
atom_atom_mapping_number(atom_211_3,0).
is_atom(atom_211_4).
atom_number(molecule211,atom_211_4,4).
atom_coordinate_x(atom_211_4,3.4515).
atom_coordinate_y(atom_211_4,-5.9805).
atom_coordinate_z(atom_211_4,0.0000).
atom_symbol(atom_211_4,cl).
mass_difference(atom_211_4,0).
charge(atom_211_4,0).
atom_atom_mapping_number(atom_211_4,0).
is_atom(atom_211_5).
atom_number(molecule211,atom_211_5,5).
atom_coordinate_x(atom_211_5,3.4515).
atom_coordinate_y(atom_211_5,-3.3168).
atom_coordinate_z(atom_211_5,0.0000).
atom_symbol(atom_211_5,c).
mass_difference(atom_211_5,0).
charge(atom_211_5,0).
atom_atom_mapping_number(atom_211_5,0).
is_atom(atom_211_6).
atom_number(molecule211,atom_211_6,6).
atom_coordinate_x(atom_211_6,2.3010).
atom_coordinate_y(atom_211_6,-3.9905).
atom_coordinate_z(atom_211_6,0.0000).
atom_symbol(atom_211_6,c).
mass_difference(atom_211_6,0).
charge(atom_211_6,0).
atom_atom_mapping_number(atom_211_6,0).
is_atom(atom_211_7).
atom_number(molecule211,atom_211_7,7).
atom_coordinate_x(atom_211_7,1.1505).
atom_coordinate_y(atom_211_7,-3.3168).
atom_coordinate_z(atom_211_7,0.0000).
atom_symbol(atom_211_7,c).
mass_difference(atom_211_7,0).
charge(atom_211_7,0).
atom_atom_mapping_number(atom_211_7,0).
is_atom(atom_211_8).
atom_number(molecule211,atom_211_8,8).
atom_coordinate_x(atom_211_8,1.1505).
atom_coordinate_y(atom_211_8,-1.9901).
atom_coordinate_z(atom_211_8,0.0000).
atom_symbol(atom_211_8,c).
mass_difference(atom_211_8,0).
charge(atom_211_8,0).
atom_atom_mapping_number(atom_211_8,0).
is_atom(atom_211_9).
atom_number(molecule211,atom_211_9,9).
atom_coordinate_x(atom_211_9,2.3010).
atom_coordinate_y(atom_211_9,-1.3267).
atom_coordinate_z(atom_211_9,0.0000).
atom_symbol(atom_211_9,c).
mass_difference(atom_211_9,0).
charge(atom_211_9,0).
atom_atom_mapping_number(atom_211_9,0).
is_atom(atom_211_10).
atom_number(molecule211,atom_211_10,10).
atom_coordinate_x(atom_211_10,3.4515).
atom_coordinate_y(atom_211_10,-1.9901).
atom_coordinate_z(atom_211_10,0.0000).
atom_symbol(atom_211_10,c).
mass_difference(atom_211_10,0).
charge(atom_211_10,0).
atom_atom_mapping_number(atom_211_10,0).
is_atom(atom_211_11).
atom_number(molecule211,atom_211_11,11).
atom_coordinate_x(atom_211_11,0.0000).
atom_coordinate_y(atom_211_11,-1.3267).
atom_coordinate_z(atom_211_11,0.0000).
atom_symbol(atom_211_11,o).
mass_difference(atom_211_11,0).
charge(atom_211_11,0).
atom_atom_mapping_number(atom_211_11,0).
is_atom(atom_211_12).
atom_number(molecule211,atom_211_12,12).
atom_coordinate_x(atom_211_12,0.0000).
atom_coordinate_y(atom_211_12,0.0000).
atom_coordinate_z(atom_211_12,0.0000).
atom_symbol(atom_211_12,c).
mass_difference(atom_211_12,0).
charge(atom_211_12,0).
atom_atom_mapping_number(atom_211_12,0).
is_atom(atom_211_13).
atom_number(molecule211,atom_211_13,13).
atom_coordinate_x(atom_211_13,5.7629).
atom_coordinate_y(atom_211_13,-3.3168).
atom_coordinate_z(atom_211_13,0.0000).
atom_symbol(atom_211_13,c).
mass_difference(atom_211_13,0).
charge(atom_211_13,0).
atom_atom_mapping_number(atom_211_13,0).
is_atom(atom_211_14).
atom_number(molecule211,atom_211_14,14).
atom_coordinate_x(atom_211_14,5.7629).
atom_coordinate_y(atom_211_14,-1.9901).
atom_coordinate_z(atom_211_14,0.0000).
atom_symbol(atom_211_14,c).
mass_difference(atom_211_14,0).
charge(atom_211_14,0).
atom_atom_mapping_number(atom_211_14,0).
is_atom(atom_211_15).
atom_number(molecule211,atom_211_15,15).
atom_coordinate_x(atom_211_15,6.9134).
atom_coordinate_y(atom_211_15,-1.3267).
atom_coordinate_z(atom_211_15,0.0000).
atom_symbol(atom_211_15,c).
mass_difference(atom_211_15,0).
charge(atom_211_15,0).
atom_atom_mapping_number(atom_211_15,0).
is_atom(atom_211_16).
atom_number(molecule211,atom_211_16,16).
atom_coordinate_x(atom_211_16,8.0639).
atom_coordinate_y(atom_211_16,-1.9901).
atom_coordinate_z(atom_211_16,0.0000).
atom_symbol(atom_211_16,c).
mass_difference(atom_211_16,0).
charge(atom_211_16,0).
atom_atom_mapping_number(atom_211_16,0).
is_atom(atom_211_17).
atom_number(molecule211,atom_211_17,17).
atom_coordinate_x(atom_211_17,8.0639).
atom_coordinate_y(atom_211_17,-3.3168).
atom_coordinate_z(atom_211_17,0.0000).
atom_symbol(atom_211_17,c).
mass_difference(atom_211_17,0).
charge(atom_211_17,0).
atom_atom_mapping_number(atom_211_17,0).
is_atom(atom_211_18).
atom_number(molecule211,atom_211_18,18).
atom_coordinate_x(atom_211_18,6.9134).
atom_coordinate_y(atom_211_18,-3.9905).
atom_coordinate_z(atom_211_18,0.0000).
atom_symbol(atom_211_18,c).
mass_difference(atom_211_18,0).
charge(atom_211_18,0).
atom_atom_mapping_number(atom_211_18,0).
is_atom(atom_211_19).
atom_number(molecule211,atom_211_19,19).
atom_coordinate_x(atom_211_19,9.2144).
atom_coordinate_y(atom_211_19,-1.3267).
atom_coordinate_z(atom_211_19,0.0000).
atom_symbol(atom_211_19,o).
mass_difference(atom_211_19,0).
charge(atom_211_19,0).
atom_atom_mapping_number(atom_211_19,0).
is_atom(atom_211_20).
atom_number(molecule211,atom_211_20,20).
atom_coordinate_x(atom_211_20,10.3649).
atom_coordinate_y(atom_211_20,-1.9901).
atom_coordinate_z(atom_211_20,0.0000).
atom_symbol(atom_211_20,c).
mass_difference(atom_211_20,0).
charge(atom_211_20,0).
atom_atom_mapping_number(atom_211_20,0).
dsstox_rid(molecule211,22518).
dsstox_cid(molecule211,2518).
dsstox_generic_sid(molecule211,22518).
% const2074a0d25bb2590e1efbb4ccdb35c0e45b1bd10901d44b54c981c487 --> 211_NCTRER_v4b
dsstox_fileid(molecule211,const2074a0d25bb2590e1efbb4ccdb35c0e45b1bd10901d44b54c981c487).
structure_formula(molecule211,c16h14cl2o2).
structure_molecularweight(molecule211,309.1872).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule211,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule211,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule211,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const3e40f16f3083bdc1c4e05cbd1f1ca142979f6fccf3efb19a0ed971e3 --> p,p'-methoxychlor olefin
testsubstance_chemicalname(molecule211,const3e40f16f3083bdc1c4e05cbd1f1ca142979f6fccf3efb19a0ed971e3).
% const3935c5b8143858be37e357e5d77317b4b94e96e3ad2277023562cef1 --> 2132-70-9
testsubstance_casrn(molecule211,const3935c5b8143858be37e357e5d77317b4b94e96e3ad2277023562cef1).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule211,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constcd016a1d005c341729df3f3e75aeb8293960c6072d4d9c81271a65f1 --> 1,1'-(2,2-dichloroethene-1,1-diyl)bis(4-methoxybenzene)
structure_chemicalname_iupac(molecule211,constcd016a1d005c341729df3f3e75aeb8293960c6072d4d9c81271a65f1).
% constc4ab64f14223d73dc5ad3af66e4ccb06e93fe11242cc80b448d58801 --> C(=C(Cl)Cl)(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC
structure_smiles(molecule211,constc4ab64f14223d73dc5ad3af66e4ccb06e93fe11242cc80b448d58801).
% constc4ab64f14223d73dc5ad3af66e4ccb06e93fe11242cc80b448d58801 --> C(=C(Cl)Cl)(C1=CC=C(C=C1)OC)C2=CC=C(C=C2)OC
structure_parent_smiles(molecule211,constc4ab64f14223d73dc5ad3af66e4ccb06e93fe11242cc80b448d58801).
% constcbdbb23b276eae4e68af228f1a95b80eb4b031762c4b8da6f3c43cfc --> InChI=1/C16H14Cl2O2/c1-19-13-7-3-11(4-8-13)15(16(17)18)12-5-9-14(20-2)10-6-12/h3-10H,1-2H3
structure_inchi(molecule211,constcbdbb23b276eae4e68af228f1a95b80eb4b031762c4b8da6f3c43cfc).
% const17734a7c0f3fe3485f16aa6e48761f35fa966f3466576e154cf7d9e1 --> YCRYSVKEWAWTGI-UHFFFAOYAY
structure_inchikey(molecule211,const17734a7c0f3fe3485f16aa6e48761f35fa966f3466576e154cf7d9e1).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule211,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule211,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule211,rat).
% const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf --> Diphenylmethanes DDTs
chemclass_erb(molecule211,const6d085df078332488328e0289f226671fe20599594fb3799ea35d26bf).
er_rba(molecule211,0).
log_er_rba(molecule211,-5000).
mean_er_rba_chemclass(molecule211,0.0087).
f1_ring(molecule211,1).
f2_aromaticring(molecule211,1).
f3_phenolicring(molecule211,0).
f4_heteroatom(molecule211,0).
f5_phenol3nphenyl(molecule211,0).
f6_otherkeyfeatures(molecule211,0).
logp(molecule211,4.87).
number_of_atoms(molecule212,32).
number_of_bonds(molecule212,34).
number_of_atom_lists(molecule212,0).
has_binding_with(atom_212_1,atom_212_4).
first_bound_atom(bond4402,atom_212_1).
second_bound_atom(bond4402,atom_212_4).
single_bond(bond4402).
non_stereo_bond(bond4402).
either_ring_or_chain_topology(bond4402).
unmarked(bond4402).
has_binding_with(atom_212_1,atom_212_6).
first_bound_atom(bond4403,atom_212_1).
second_bound_atom(bond4403,atom_212_6).
double_bond(bond4403).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4403).
either_ring_or_chain_topology(bond4403).
unmarked(bond4403).
has_binding_with(atom_212_2,atom_212_4).
first_bound_atom(bond4404,atom_212_2).
second_bound_atom(bond4404,atom_212_4).
single_bond(bond4404).
non_stereo_bond(bond4404).
either_ring_or_chain_topology(bond4404).
unmarked(bond4404).
has_binding_with(atom_212_2,atom_212_7).
first_bound_atom(bond4405,atom_212_2).
second_bound_atom(bond4405,atom_212_7).
single_bond(bond4405).
non_stereo_bond(bond4405).
either_ring_or_chain_topology(bond4405).
unmarked(bond4405).
has_binding_with(atom_212_2,atom_212_5).
first_bound_atom(bond4406,atom_212_2).
second_bound_atom(bond4406,atom_212_5).
double_bond(bond4406).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4406).
either_ring_or_chain_topology(bond4406).
unmarked(bond4406).
has_binding_with(atom_212_3,atom_212_6).
first_bound_atom(bond4407,atom_212_3).
second_bound_atom(bond4407,atom_212_6).
single_bond(bond4407).
non_stereo_bond(bond4407).
either_ring_or_chain_topology(bond4407).
unmarked(bond4407).
has_binding_with(atom_212_3,atom_212_5).
first_bound_atom(bond4408,atom_212_3).
second_bound_atom(bond4408,atom_212_5).
single_bond(bond4408).
non_stereo_bond(bond4408).
either_ring_or_chain_topology(bond4408).
unmarked(bond4408).
has_binding_with(atom_212_4,atom_212_15).
first_bound_atom(bond4409,atom_212_4).
second_bound_atom(bond4409,atom_212_15).
double_bond(bond4409).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4409).
either_ring_or_chain_topology(bond4409).
unmarked(bond4409).
has_binding_with(atom_212_5,atom_212_9).
first_bound_atom(bond4410,atom_212_5).
second_bound_atom(bond4410,atom_212_9).
single_bond(bond4410).
non_stereo_bond(bond4410).
either_ring_or_chain_topology(bond4410).
unmarked(bond4410).
has_binding_with(atom_212_6,atom_212_19).
first_bound_atom(bond4411,atom_212_6).
second_bound_atom(bond4411,atom_212_19).
single_bond(bond4411).
non_stereo_bond(bond4411).
either_ring_or_chain_topology(bond4411).
unmarked(bond4411).
has_binding_with(atom_212_7,atom_212_14).
first_bound_atom(bond4412,atom_212_7).
second_bound_atom(bond4412,atom_212_14).
double_bond(bond4412).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4412).
either_ring_or_chain_topology(bond4412).
unmarked(bond4412).
has_binding_with(atom_212_8,atom_212_13).
first_bound_atom(bond4413,atom_212_8).
second_bound_atom(bond4413,atom_212_13).
single_bond(bond4413).
non_stereo_bond(bond4413).
either_ring_or_chain_topology(bond4413).
unmarked(bond4413).
has_binding_with(atom_212_8,atom_212_10).
first_bound_atom(bond4414,atom_212_8).
second_bound_atom(bond4414,atom_212_10).
single_bond(bond4414).
non_stereo_bond(bond4414).
either_ring_or_chain_topology(bond4414).
unmarked(bond4414).
has_binding_with(atom_212_8,atom_212_17).
first_bound_atom(bond4415,atom_212_8).
second_bound_atom(bond4415,atom_212_17).
double_bond(bond4415).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4415).
either_ring_or_chain_topology(bond4415).
unmarked(bond4415).
has_binding_with(atom_212_9,atom_212_22).
first_bound_atom(bond4416,atom_212_9).
second_bound_atom(bond4416,atom_212_22).
double_bond(bond4416).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4416).
either_ring_or_chain_topology(bond4416).
unmarked(bond4416).
has_binding_with(atom_212_12,atom_212_10).
first_bound_atom(bond4417,atom_212_12).
second_bound_atom(bond4417,atom_212_10).
single_bond(bond4417).
single_bond_down_stereochemistry(bond4417).
either_ring_or_chain_topology(bond4417).
unmarked(bond4417).
has_binding_with(atom_212_11,atom_212_12).
first_bound_atom(bond4418,atom_212_11).
second_bound_atom(bond4418,atom_212_12).
single_bond(bond4418).
non_stereo_bond(bond4418).
either_ring_or_chain_topology(bond4418).
unmarked(bond4418).
has_binding_with(atom_212_11,atom_212_18).
first_bound_atom(bond4419,atom_212_11).
second_bound_atom(bond4419,atom_212_18).
double_bond(bond4419).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4419).
either_ring_or_chain_topology(bond4419).
unmarked(bond4419).
has_binding_with(atom_212_11,atom_212_29).
first_bound_atom(bond4420,atom_212_11).
second_bound_atom(bond4420,atom_212_29).
single_bond(bond4420).
non_stereo_bond(bond4420).
either_ring_or_chain_topology(bond4420).
unmarked(bond4420).
has_binding_with(atom_212_12,atom_212_23).
first_bound_atom(bond4421,atom_212_12).
second_bound_atom(bond4421,atom_212_23).
single_bond(bond4421).
non_stereo_bond(bond4421).
either_ring_or_chain_topology(bond4421).
unmarked(bond4421).
has_binding_with(atom_212_13,atom_212_24).
first_bound_atom(bond4422,atom_212_13).
second_bound_atom(bond4422,atom_212_24).
single_bond(bond4422).
non_stereo_bond(bond4422).
either_ring_or_chain_topology(bond4422).
unmarked(bond4422).
has_binding_with(atom_212_13,atom_212_25).
first_bound_atom(bond4423,atom_212_13).
second_bound_atom(bond4423,atom_212_25).
double_bond(bond4423).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4423).
either_ring_or_chain_topology(bond4423).
unmarked(bond4423).
has_binding_with(atom_212_14,atom_212_26).
first_bound_atom(bond4424,atom_212_14).
second_bound_atom(bond4424,atom_212_26).
single_bond(bond4424).
non_stereo_bond(bond4424).
either_ring_or_chain_topology(bond4424).
unmarked(bond4424).
has_binding_with(atom_212_14,atom_212_22).
first_bound_atom(bond4425,atom_212_14).
second_bound_atom(bond4425,atom_212_22).
single_bond(bond4425).
non_stereo_bond(bond4425).
either_ring_or_chain_topology(bond4425).
unmarked(bond4425).
has_binding_with(atom_212_16,atom_212_28).
first_bound_atom(bond4426,atom_212_16).
second_bound_atom(bond4426,atom_212_28).
single_bond(bond4426).
non_stereo_bond(bond4426).
either_ring_or_chain_topology(bond4426).
unmarked(bond4426).
has_binding_with(atom_212_16,atom_212_21).
first_bound_atom(bond4427,atom_212_16).
second_bound_atom(bond4427,atom_212_21).
double_bond(bond4427).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4427).
either_ring_or_chain_topology(bond4427).
unmarked(bond4427).
has_binding_with(atom_212_16,atom_212_30).
first_bound_atom(bond4428,atom_212_16).
second_bound_atom(bond4428,atom_212_30).
single_bond(bond4428).
non_stereo_bond(bond4428).
either_ring_or_chain_topology(bond4428).
unmarked(bond4428).
has_binding_with(atom_212_20,atom_212_26).
first_bound_atom(bond4429,atom_212_20).
second_bound_atom(bond4429,atom_212_26).
single_bond(bond4429).
non_stereo_bond(bond4429).
either_ring_or_chain_topology(bond4429).
unmarked(bond4429).
has_binding_with(atom_212_20,atom_212_27).
first_bound_atom(bond4430,atom_212_20).
second_bound_atom(bond4430,atom_212_27).
single_bond(bond4430).
non_stereo_bond(bond4430).
either_ring_or_chain_topology(bond4430).
unmarked(bond4430).
has_binding_with(atom_212_23,atom_212_28).
first_bound_atom(bond4431,atom_212_23).
second_bound_atom(bond4431,atom_212_28).
single_bond(bond4431).
non_stereo_bond(bond4431).
either_ring_or_chain_topology(bond4431).
unmarked(bond4431).
has_binding_with(atom_212_24,atom_212_32).
first_bound_atom(bond4432,atom_212_24).
second_bound_atom(bond4432,atom_212_32).
double_bond(bond4432).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4432).
either_ring_or_chain_topology(bond4432).
unmarked(bond4432).
has_binding_with(atom_212_25,atom_212_31).
first_bound_atom(bond4433,atom_212_25).
second_bound_atom(bond4433,atom_212_31).
single_bond(bond4433).
non_stereo_bond(bond4433).
either_ring_or_chain_topology(bond4433).
unmarked(bond4433).
has_binding_with(atom_212_27,atom_212_31).
first_bound_atom(bond4434,atom_212_27).
second_bound_atom(bond4434,atom_212_31).
double_bond(bond4434).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4434).
either_ring_or_chain_topology(bond4434).
unmarked(bond4434).
has_binding_with(atom_212_27,atom_212_32).
first_bound_atom(bond4435,atom_212_27).
second_bound_atom(bond4435,atom_212_32).
single_bond(bond4435).
non_stereo_bond(bond4435).
either_ring_or_chain_topology(bond4435).
unmarked(bond4435).
is_atom(atom_212_1).
atom_number(molecule212,atom_212_1,1).
atom_coordinate_x(atom_212_1,2.0029).
atom_coordinate_y(atom_212_1,-1.1620).
atom_coordinate_z(atom_212_1,0.0000).
atom_symbol(atom_212_1,n).
mass_difference(atom_212_1,0).
charge(atom_212_1,0).
atom_atom_mapping_number(atom_212_1,0).
is_atom(atom_212_2).
atom_number(molecule212,atom_212_2,2).
atom_coordinate_x(atom_212_2,3.9906).
atom_coordinate_y(atom_212_2,-2.3087).
atom_coordinate_z(atom_212_2,0.0000).
atom_symbol(atom_212_2,c).
mass_difference(atom_212_2,0).
charge(atom_212_2,0).
atom_atom_mapping_number(atom_212_2,0).
is_atom(atom_212_3).
atom_number(molecule212,atom_212_3,3).
atom_coordinate_x(atom_212_3,2.0029).
atom_coordinate_y(atom_212_3,-3.4554).
atom_coordinate_z(atom_212_3,0.0000).
atom_symbol(atom_212_3,n).
mass_difference(atom_212_3,0).
charge(atom_212_3,0).
atom_atom_mapping_number(atom_212_3,0).
is_atom(atom_212_4).
atom_number(molecule212,atom_212_4,4).
atom_coordinate_x(atom_212_4,3.3331).
atom_coordinate_y(atom_212_4,-1.1620).
atom_coordinate_z(atom_212_4,0.0000).
atom_symbol(atom_212_4,c).
mass_difference(atom_212_4,0).
charge(atom_212_4,0).
atom_atom_mapping_number(atom_212_4,0).
is_atom(atom_212_5).
atom_number(molecule212,atom_212_5,5).
atom_coordinate_x(atom_212_5,3.3331).
atom_coordinate_y(atom_212_5,-3.4554).
atom_coordinate_z(atom_212_5,0.0000).
atom_symbol(atom_212_5,c).
mass_difference(atom_212_5,0).
charge(atom_212_5,0).
atom_atom_mapping_number(atom_212_5,0).
is_atom(atom_212_6).
atom_number(molecule212,atom_212_6,6).
atom_coordinate_x(atom_212_6,1.3302).
atom_coordinate_y(atom_212_6,-2.3087).
atom_coordinate_z(atom_212_6,0.0000).
atom_symbol(atom_212_6,c).
mass_difference(atom_212_6,0).
charge(atom_212_6,0).
atom_atom_mapping_number(atom_212_6,0).
is_atom(atom_212_7).
atom_number(molecule212,atom_212_7,7).
atom_coordinate_x(atom_212_7,5.3207).
atom_coordinate_y(atom_212_7,-2.3087).
atom_coordinate_z(atom_212_7,0.0000).
atom_symbol(atom_212_7,n).
mass_difference(atom_212_7,0).
charge(atom_212_7,0).
atom_atom_mapping_number(atom_212_7,0).
is_atom(atom_212_8).
atom_number(molecule212,atom_212_8,8).
atom_coordinate_x(atom_212_8,13.2866).
atom_coordinate_y(atom_212_8,-4.6174).
atom_coordinate_z(atom_212_8,0.0000).
atom_symbol(atom_212_8,c).
mass_difference(atom_212_8,0).
charge(atom_212_8,0).
atom_atom_mapping_number(atom_212_8,0).
is_atom(atom_212_9).
atom_number(molecule212,atom_212_9,9).
atom_coordinate_x(atom_212_9,3.9906).
atom_coordinate_y(atom_212_9,-4.6174).
atom_coordinate_z(atom_212_9,0.0000).
atom_symbol(atom_212_9,n).
mass_difference(atom_212_9,0).
charge(atom_212_9,0).
atom_atom_mapping_number(atom_212_9,0).
is_atom(atom_212_10).
atom_number(molecule212,atom_212_10,10).
atom_coordinate_x(atom_212_10,13.9593).
atom_coordinate_y(atom_212_10,-5.7641).
atom_coordinate_z(atom_212_10,0.0000).
atom_symbol(atom_212_10,n).
mass_difference(atom_212_10,0).
charge(atom_212_10,0).
atom_atom_mapping_number(atom_212_10,0).
is_atom(atom_212_11).
atom_number(molecule212,atom_212_11,11).
atom_coordinate_x(atom_212_11,13.9593).
atom_coordinate_y(atom_212_11,-8.0576).
atom_coordinate_z(atom_212_11,0.0000).
atom_symbol(atom_212_11,c).
mass_difference(atom_212_11,0).
charge(atom_212_11,0).
atom_atom_mapping_number(atom_212_11,0).
is_atom(atom_212_12).
atom_number(molecule212,atom_212_12,12).
atom_coordinate_x(atom_212_12,13.2866).
atom_coordinate_y(atom_212_12,-6.9109).
atom_coordinate_z(atom_212_12,0.0000).
atom_symbol(atom_212_12,c).
mass_difference(atom_212_12,0).
charge(atom_212_12,0).
atom_atom_mapping_number(atom_212_12,0).
is_atom(atom_212_13).
atom_number(molecule212,atom_212_13,13).
atom_coordinate_x(atom_212_13,11.9564).
atom_coordinate_y(atom_212_13,-4.6174).
atom_coordinate_z(atom_212_13,0.0000).
atom_symbol(atom_212_13,c).
mass_difference(atom_212_13,0).
charge(atom_212_13,0).
atom_atom_mapping_number(atom_212_13,0).
is_atom(atom_212_14).
atom_number(molecule212,atom_212_14,14).
atom_coordinate_x(atom_212_14,5.9935).
atom_coordinate_y(atom_212_14,-3.4554).
atom_coordinate_z(atom_212_14,0.0000).
atom_symbol(atom_212_14,c).
mass_difference(atom_212_14,0).
charge(atom_212_14,0).
atom_atom_mapping_number(atom_212_14,0).
is_atom(atom_212_15).
atom_number(molecule212,atom_212_15,15).
atom_coordinate_x(atom_212_15,3.9906).
atom_coordinate_y(atom_212_15,0.0000).
atom_coordinate_z(atom_212_15,0.0000).
atom_symbol(atom_212_15,o).
mass_difference(atom_212_15,0).
charge(atom_212_15,0).
atom_atom_mapping_number(atom_212_15,0).
is_atom(atom_212_16).
atom_number(molecule212,atom_212_16,16).
atom_coordinate_x(atom_212_16,9.9688).
atom_coordinate_y(atom_212_16,-8.0576).
atom_coordinate_z(atom_212_16,0.0000).
atom_symbol(atom_212_16,c).
mass_difference(atom_212_16,0).
charge(atom_212_16,0).
atom_atom_mapping_number(atom_212_16,0).
is_atom(atom_212_17).
atom_number(molecule212,atom_212_17,17).
atom_coordinate_x(atom_212_17,13.9593).
atom_coordinate_y(atom_212_17,-3.4554).
atom_coordinate_z(atom_212_17,0.0000).
atom_symbol(atom_212_17,o).
mass_difference(atom_212_17,0).
charge(atom_212_17,0).
atom_atom_mapping_number(atom_212_17,0).
is_atom(atom_212_18).
atom_number(molecule212,atom_212_18,18).
atom_coordinate_x(atom_212_18,15.2895).
atom_coordinate_y(atom_212_18,-8.0576).
atom_coordinate_z(atom_212_18,0.0000).
atom_symbol(atom_212_18,o).
mass_difference(atom_212_18,0).
charge(atom_212_18,0).
atom_atom_mapping_number(atom_212_18,0).
is_atom(atom_212_19).
atom_number(molecule212,atom_212_19,19).
atom_coordinate_x(atom_212_19,0.0000).
atom_coordinate_y(atom_212_19,-2.3087).
atom_coordinate_z(atom_212_19,0.0000).
atom_symbol(atom_212_19,n).
mass_difference(atom_212_19,0).
charge(atom_212_19,0).
atom_atom_mapping_number(atom_212_19,0).
is_atom(atom_212_20).
atom_number(molecule212,atom_212_20,20).
atom_coordinate_x(atom_212_20,7.9811).
atom_coordinate_y(atom_212_20,-4.6174).
atom_coordinate_z(atom_212_20,0.0000).
atom_symbol(atom_212_20,n).
mass_difference(atom_212_20,0).
charge(atom_212_20,0).
atom_atom_mapping_number(atom_212_20,0).
is_atom(atom_212_21).
atom_number(molecule212,atom_212_21,21).
atom_coordinate_x(atom_212_21,9.2960).
atom_coordinate_y(atom_212_21,-6.9109).
atom_coordinate_z(atom_212_21,0.0000).
atom_symbol(atom_212_21,o).
mass_difference(atom_212_21,0).
charge(atom_212_21,0).
atom_atom_mapping_number(atom_212_21,0).
is_atom(atom_212_22).
atom_number(molecule212,atom_212_22,22).
atom_coordinate_x(atom_212_22,5.3207).
atom_coordinate_y(atom_212_22,-4.6174).
atom_coordinate_z(atom_212_22,0.0000).
atom_symbol(atom_212_22,c).
mass_difference(atom_212_22,0).
charge(atom_212_22,0).
atom_atom_mapping_number(atom_212_22,0).
is_atom(atom_212_23).
atom_number(molecule212,atom_212_23,23).
atom_coordinate_x(atom_212_23,11.9564).
atom_coordinate_y(atom_212_23,-6.9109).
atom_coordinate_z(atom_212_23,0.0000).
atom_symbol(atom_212_23,c).
mass_difference(atom_212_23,0).
charge(atom_212_23,0).
atom_atom_mapping_number(atom_212_23,0).
is_atom(atom_212_24).
atom_number(molecule212,atom_212_24,24).
atom_coordinate_x(atom_212_24,11.2989).
atom_coordinate_y(atom_212_24,-5.7641).
atom_coordinate_z(atom_212_24,0.0000).
atom_symbol(atom_212_24,c).
mass_difference(atom_212_24,0).
charge(atom_212_24,0).
atom_atom_mapping_number(atom_212_24,0).
is_atom(atom_212_25).
atom_number(molecule212,atom_212_25,25).
atom_coordinate_x(atom_212_25,11.2989).
atom_coordinate_y(atom_212_25,-3.4554).
atom_coordinate_z(atom_212_25,0.0000).
atom_symbol(atom_212_25,c).
mass_difference(atom_212_25,0).
charge(atom_212_25,0).
atom_atom_mapping_number(atom_212_25,0).
is_atom(atom_212_26).
atom_number(molecule212,atom_212_26,26).
atom_coordinate_x(atom_212_26,7.3084).
atom_coordinate_y(atom_212_26,-3.4554).
atom_coordinate_z(atom_212_26,0.0000).
atom_symbol(atom_212_26,c).
mass_difference(atom_212_26,0).
charge(atom_212_26,0).
atom_atom_mapping_number(atom_212_26,0).
is_atom(atom_212_27).
atom_number(molecule212,atom_212_27,27).
atom_coordinate_x(atom_212_27,9.2960).
atom_coordinate_y(atom_212_27,-4.6174).
atom_coordinate_z(atom_212_27,0.0000).
atom_symbol(atom_212_27,c).
mass_difference(atom_212_27,0).
charge(atom_212_27,0).
atom_atom_mapping_number(atom_212_27,0).
is_atom(atom_212_28).
atom_number(molecule212,atom_212_28,28).
atom_coordinate_x(atom_212_28,11.2989).
atom_coordinate_y(atom_212_28,-8.0576).
atom_coordinate_z(atom_212_28,0.0000).
atom_symbol(atom_212_28,c).
mass_difference(atom_212_28,0).
charge(atom_212_28,0).
atom_atom_mapping_number(atom_212_28,0).
is_atom(atom_212_29).
atom_number(molecule212,atom_212_29,29).
atom_coordinate_x(atom_212_29,13.2866).
atom_coordinate_y(atom_212_29,-9.2043).
atom_coordinate_z(atom_212_29,0.0000).
atom_symbol(atom_212_29,o).
mass_difference(atom_212_29,0).
charge(atom_212_29,0).
atom_atom_mapping_number(atom_212_29,0).
is_atom(atom_212_30).
atom_number(molecule212,atom_212_30,30).
atom_coordinate_x(atom_212_30,9.2960).
atom_coordinate_y(atom_212_30,-9.2043).
atom_coordinate_z(atom_212_30,0.0000).
atom_symbol(atom_212_30,o).
mass_difference(atom_212_30,0).
charge(atom_212_30,0).
atom_atom_mapping_number(atom_212_30,0).
is_atom(atom_212_31).
atom_number(molecule212,atom_212_31,31).
atom_coordinate_x(atom_212_31,9.9688).
atom_coordinate_y(atom_212_31,-3.4554).
atom_coordinate_z(atom_212_31,0.0000).
atom_symbol(atom_212_31,c).
mass_difference(atom_212_31,0).
charge(atom_212_31,0).
atom_atom_mapping_number(atom_212_31,0).
is_atom(atom_212_32).
atom_number(molecule212,atom_212_32,32).
atom_coordinate_x(atom_212_32,9.9688).
atom_coordinate_y(atom_212_32,-5.7641).
atom_coordinate_z(atom_212_32,0.0000).
atom_symbol(atom_212_32,c).
mass_difference(atom_212_32,0).
charge(atom_212_32,0).
atom_atom_mapping_number(atom_212_32,0).
dsstox_rid(molecule212,22519).
dsstox_cid(molecule212,2519).
dsstox_generic_sid(molecule212,22519).
% const5ebf34ebbc2882777e6032fbd1f09d7f4aacddcc4cc2bbcaeecdb664 --> 212_NCTRER_v4b
dsstox_fileid(molecule212,const5ebf34ebbc2882777e6032fbd1f09d7f4aacddcc4cc2bbcaeecdb664).
structure_formula(molecule212,c19h19n7o6).
structure_molecularweight(molecule212,441.3975).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule212,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule212,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule212,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const59b6dddfe973adaaa395c2fcf37fbd8a310346f8b67f3a1dd596acc2 --> folic acid
testsubstance_chemicalname(molecule212,const59b6dddfe973adaaa395c2fcf37fbd8a310346f8b67f3a1dd596acc2).
% const32f8844a5f701dc425fd05d4001d32da4af217cbd7131e817d89f524 --> 59-30-3
testsubstance_casrn(molecule212,const32f8844a5f701dc425fd05d4001d32da4af217cbd7131e817d89f524).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule212,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const161800c511ca75f9d14160db0a8b5a0a69d55ea953406070ae1a0046 --> stereochem, tautomers
chemicalnote(molecule212,const161800c511ca75f9d14160db0a8b5a0a69d55ea953406070ae1a0046).
% consteac45fe88dfac97ba4a03504ddf7599d878a4350421ce7ab50811bb9 --> N-(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
structure_chemicalname_iupac(molecule212,consteac45fe88dfac97ba4a03504ddf7599d878a4350421ce7ab50811bb9).
% const7c5d299cb8f3cefc3a5f6738ae0271791d4bf01b47566a250e763c25 --> O=C1N=C(N)NC(N=C2)=C1N=C2CNC3=CC=C(C=C3)C(N[C@@H](CCC(O)=O)C(O)=O)=O
structure_smiles(molecule212,const7c5d299cb8f3cefc3a5f6738ae0271791d4bf01b47566a250e763c25).
% const7c5d299cb8f3cefc3a5f6738ae0271791d4bf01b47566a250e763c25 --> O=C1N=C(N)NC(N=C2)=C1N=C2CNC3=CC=C(C=C3)C(N[C@@H](CCC(O)=O)C(O)=O)=O
structure_parent_smiles(molecule212,const7c5d299cb8f3cefc3a5f6738ae0271791d4bf01b47566a250e763c25).
% constf953d8e3555028b2c78c7a132ac77b33b83003f167373c76b87ff776 --> InChI=1/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1/f/h24-25,27,31H,20H2
structure_inchi(molecule212,constf953d8e3555028b2c78c7a132ac77b33b83003f167373c76b87ff776).
% constd9486a380c31cde184e1c77b3cc55fcb816e97f112d41e845da24be6 --> OVBPIULPVIDEAO-MIBLXQRJDO
structure_inchikey(molecule212,constd9486a380c31cde184e1c77b3cc55fcb816e97f112d41e845da24be6).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule212,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule212,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule212,rat).
chemclass_erb(molecule212,misc).
er_rba(molecule212,0).
log_er_rba(molecule212,-10000).
f1_ring(molecule212,1).
f2_aromaticring(molecule212,1).
f3_phenolicring(molecule212,0).
f4_heteroatom(molecule212,0).
f5_phenol3nphenyl(molecule212,0).
f6_otherkeyfeatures(molecule212,0).
logp(molecule212,-2).
number_of_atoms(molecule213,13).
number_of_bonds(molecule213,13).
number_of_atom_lists(molecule213,0).
has_binding_with(atom_213_1,atom_213_2).
first_bound_atom(bond4436,atom_213_1).
second_bound_atom(bond4436,atom_213_2).
single_bond(bond4436).
non_stereo_bond(bond4436).
either_ring_or_chain_topology(bond4436).
unmarked(bond4436).
has_binding_with(atom_213_1,atom_213_10).
first_bound_atom(bond4437,atom_213_1).
second_bound_atom(bond4437,atom_213_10).
double_bond(bond4437).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4437).
either_ring_or_chain_topology(bond4437).
unmarked(bond4437).
has_binding_with(atom_213_1,atom_213_11).
first_bound_atom(bond4438,atom_213_1).
second_bound_atom(bond4438,atom_213_11).
single_bond(bond4438).
non_stereo_bond(bond4438).
either_ring_or_chain_topology(bond4438).
unmarked(bond4438).
has_binding_with(atom_213_2,atom_213_3).
first_bound_atom(bond4439,atom_213_2).
second_bound_atom(bond4439,atom_213_3).
double_bond(bond4439).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4439).
either_ring_or_chain_topology(bond4439).
unmarked(bond4439).
has_binding_with(atom_213_3,atom_213_4).
first_bound_atom(bond4440,atom_213_3).
second_bound_atom(bond4440,atom_213_4).
single_bond(bond4440).
non_stereo_bond(bond4440).
either_ring_or_chain_topology(bond4440).
unmarked(bond4440).
has_binding_with(atom_213_4,atom_213_5).
first_bound_atom(bond4441,atom_213_4).
second_bound_atom(bond4441,atom_213_5).
single_bond(bond4441).
non_stereo_bond(bond4441).
either_ring_or_chain_topology(bond4441).
unmarked(bond4441).
has_binding_with(atom_213_4,atom_213_9).
first_bound_atom(bond4442,atom_213_4).
second_bound_atom(bond4442,atom_213_9).
double_bond(bond4442).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4442).
either_ring_or_chain_topology(bond4442).
unmarked(bond4442).
has_binding_with(atom_213_5,atom_213_6).
first_bound_atom(bond4443,atom_213_5).
second_bound_atom(bond4443,atom_213_6).
double_bond(bond4443).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4443).
either_ring_or_chain_topology(bond4443).
unmarked(bond4443).
has_binding_with(atom_213_6,atom_213_7).
first_bound_atom(bond4444,atom_213_6).
second_bound_atom(bond4444,atom_213_7).
single_bond(bond4444).
non_stereo_bond(bond4444).
either_ring_or_chain_topology(bond4444).
unmarked(bond4444).
has_binding_with(atom_213_7,atom_213_8).
first_bound_atom(bond4445,atom_213_7).
second_bound_atom(bond4445,atom_213_8).
double_bond(bond4445).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4445).
either_ring_or_chain_topology(bond4445).
unmarked(bond4445).
has_binding_with(atom_213_8,atom_213_9).
first_bound_atom(bond4446,atom_213_8).
second_bound_atom(bond4446,atom_213_9).
single_bond(bond4446).
non_stereo_bond(bond4446).
either_ring_or_chain_topology(bond4446).
unmarked(bond4446).
has_binding_with(atom_213_11,atom_213_12).
first_bound_atom(bond4447,atom_213_11).
second_bound_atom(bond4447,atom_213_12).
single_bond(bond4447).
non_stereo_bond(bond4447).
either_ring_or_chain_topology(bond4447).
unmarked(bond4447).
has_binding_with(atom_213_12,atom_213_13).
first_bound_atom(bond4448,atom_213_12).
second_bound_atom(bond4448,atom_213_13).
single_bond(bond4448).
non_stereo_bond(bond4448).
either_ring_or_chain_topology(bond4448).
unmarked(bond4448).
is_atom(atom_213_1).
atom_number(molecule213,atom_213_1,1).
atom_coordinate_x(atom_213_1,2.6629).
atom_coordinate_y(atom_213_1,-2.3084).
atom_coordinate_z(atom_213_1,0.0000).
atom_symbol(atom_213_1,c).
mass_difference(atom_213_1,0).
charge(atom_213_1,0).
atom_atom_mapping_number(atom_213_1,0).
is_atom(atom_213_2).
atom_number(molecule213,atom_213_2,2).
atom_coordinate_x(atom_213_2,3.9944).
atom_coordinate_y(atom_213_2,-2.3084).
atom_coordinate_z(atom_213_2,0.0000).
atom_symbol(atom_213_2,c).
mass_difference(atom_213_2,0).
charge(atom_213_2,0).
atom_atom_mapping_number(atom_213_2,0).
is_atom(atom_213_3).
atom_number(molecule213,atom_213_3,3).
atom_coordinate_x(atom_213_3,4.6514).
atom_coordinate_y(atom_213_3,-3.4583).
atom_coordinate_z(atom_213_3,0.0000).
atom_symbol(atom_213_3,c).
mass_difference(atom_213_3,0).
charge(atom_213_3,0).
atom_atom_mapping_number(atom_213_3,0).
is_atom(atom_213_4).
atom_number(molecule213,atom_213_4,4).
atom_coordinate_x(atom_213_4,5.9829).
atom_coordinate_y(atom_213_4,-3.4583).
atom_coordinate_z(atom_213_4,0.0000).
atom_symbol(atom_213_4,c).
mass_difference(atom_213_4,0).
charge(atom_213_4,0).
atom_atom_mapping_number(atom_213_4,0).
is_atom(atom_213_5).
atom_number(molecule213,atom_213_5,5).
atom_coordinate_x(atom_213_5,6.6486).
atom_coordinate_y(atom_213_5,-2.3084).
atom_coordinate_z(atom_213_5,0.0000).
atom_symbol(atom_213_5,c).
mass_difference(atom_213_5,0).
charge(atom_213_5,0).
atom_atom_mapping_number(atom_213_5,0).
is_atom(atom_213_6).
atom_number(molecule213,atom_213_6,6).
atom_coordinate_x(atom_213_6,7.9801).
atom_coordinate_y(atom_213_6,-2.3084).
atom_coordinate_z(atom_213_6,0.0000).
atom_symbol(atom_213_6,c).
mass_difference(atom_213_6,0).
charge(atom_213_6,0).
atom_atom_mapping_number(atom_213_6,0).
is_atom(atom_213_7).
atom_number(molecule213,atom_213_7,7).
atom_coordinate_x(atom_213_7,8.6458).
atom_coordinate_y(atom_213_7,-3.4583).
atom_coordinate_z(atom_213_7,0.0000).
atom_symbol(atom_213_7,c).
mass_difference(atom_213_7,0).
charge(atom_213_7,0).
atom_atom_mapping_number(atom_213_7,0).
is_atom(atom_213_8).
atom_number(molecule213,atom_213_8,8).
atom_coordinate_x(atom_213_8,7.9801).
atom_coordinate_y(atom_213_8,-4.6082).
atom_coordinate_z(atom_213_8,0.0000).
atom_symbol(atom_213_8,c).
mass_difference(atom_213_8,0).
charge(atom_213_8,0).
atom_atom_mapping_number(atom_213_8,0).
is_atom(atom_213_9).
atom_number(molecule213,atom_213_9,9).
atom_coordinate_x(atom_213_9,6.6486).
atom_coordinate_y(atom_213_9,-4.6082).
atom_coordinate_z(atom_213_9,0.0000).
atom_symbol(atom_213_9,c).
mass_difference(atom_213_9,0).
charge(atom_213_9,0).
atom_atom_mapping_number(atom_213_9,0).
is_atom(atom_213_10).
atom_number(molecule213,atom_213_10,10).
atom_coordinate_x(atom_213_10,1.9972).
atom_coordinate_y(atom_213_10,-3.4583).
atom_coordinate_z(atom_213_10,0.0000).
atom_symbol(atom_213_10,o).
mass_difference(atom_213_10,0).
charge(atom_213_10,0).
atom_atom_mapping_number(atom_213_10,0).
is_atom(atom_213_11).
atom_number(molecule213,atom_213_11,11).
atom_coordinate_x(atom_213_11,1.9972).
atom_coordinate_y(atom_213_11,-1.1585).
atom_coordinate_z(atom_213_11,0.0000).
atom_symbol(atom_213_11,o).
mass_difference(atom_213_11,0).
charge(atom_213_11,0).
atom_atom_mapping_number(atom_213_11,0).
is_atom(atom_213_12).
atom_number(molecule213,atom_213_12,12).
atom_coordinate_x(atom_213_12,0.6657).
atom_coordinate_y(atom_213_12,-1.1585).
atom_coordinate_z(atom_213_12,0.0000).
atom_symbol(atom_213_12,c).
mass_difference(atom_213_12,0).
charge(atom_213_12,0).
atom_atom_mapping_number(atom_213_12,0).
is_atom(atom_213_13).
atom_number(molecule213,atom_213_13,13).
atom_coordinate_x(atom_213_13,0.0000).
atom_coordinate_y(atom_213_13,0.0000).
atom_coordinate_z(atom_213_13,0.0000).
atom_symbol(atom_213_13,c).
mass_difference(atom_213_13,0).
charge(atom_213_13,0).
atom_atom_mapping_number(atom_213_13,0).
dsstox_rid(molecule213,22520).
dsstox_cid(molecule213,2520).
dsstox_generic_sid(molecule213,22520).
% constc03445ab00337e437ae84ae9b5a42dd3d8f8486ccf2b3d869df7576f --> 213_NCTRER_v4b
dsstox_fileid(molecule213,constc03445ab00337e437ae84ae9b5a42dd3d8f8486ccf2b3d869df7576f).
structure_formula(molecule213,c11h12o2).
structure_molecularweight(molecule213,176.2146).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule213,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule213,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule213,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constdeed0abb8d15844ee3eaceae076090f4c789f0a4deb56b45795b0496 --> ethyl cinnamate
testsubstance_chemicalname(molecule213,constdeed0abb8d15844ee3eaceae076090f4c789f0a4deb56b45795b0496).
% constc8029bd42bce4a61066c8dcec5efa8f6577cef91fa61e3fe99d5f69c --> 103-36-6
testsubstance_casrn(molecule213,constc8029bd42bce4a61066c8dcec5efa8f6577cef91fa61e3fe99d5f69c).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule213,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule213,stereochem).
% constb1b770d8606b1a3001308c4edd424f2462e6da4e7e57b3957286c320 --> ethyl (2E)-3-phenylacrylate
structure_chemicalname_iupac(molecule213,constb1b770d8606b1a3001308c4edd424f2462e6da4e7e57b3957286c320).
% const9a4fbff007dd5001bde0e5e846a4e14e673ddd5a4a956841eea7481d --> O=C(OCC)/C=C/C1=CC=CC=C1
structure_smiles(molecule213,const9a4fbff007dd5001bde0e5e846a4e14e673ddd5a4a956841eea7481d).
% const9a4fbff007dd5001bde0e5e846a4e14e673ddd5a4a956841eea7481d --> O=C(OCC)/C=C/C1=CC=CC=C1
structure_parent_smiles(molecule213,const9a4fbff007dd5001bde0e5e846a4e14e673ddd5a4a956841eea7481d).
% const1f3d41443c871a1af5bbd9182fedebf5c720f624f875fff0b052ea66 --> InChI=1/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
structure_inchi(molecule213,const1f3d41443c871a1af5bbd9182fedebf5c720f624f875fff0b052ea66).
% constf80a4c33ad4c21dddb382a7968799c8bd666b8c04f9cfe747532bc4c --> KBEBGUQPQBELIU-CMDGGOBGBD
structure_inchikey(molecule213,constf80a4c33ad4c21dddb382a7968799c8bd666b8c04f9cfe747532bc4c).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule213,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule213,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule213,rat).
chemclass_erb(molecule213,misc).
er_rba(molecule213,0).
log_er_rba(molecule213,-10000).
f1_ring(molecule213,1).
f2_aromaticring(molecule213,1).
f3_phenolicring(molecule213,0).
f4_heteroatom(molecule213,0).
f5_phenol3nphenyl(molecule213,0).
f6_otherkeyfeatures(molecule213,0).
logp(molecule213,2.85).
number_of_atoms(molecule214,30).
number_of_bonds(molecule214,30).
number_of_atom_lists(molecule214,0).
has_binding_with(atom_214_1,atom_214_2).
first_bound_atom(bond4449,atom_214_1).
second_bound_atom(bond4449,atom_214_2).
double_bond(bond4449).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4449).
either_ring_or_chain_topology(bond4449).
unmarked(bond4449).
has_binding_with(atom_214_1,atom_214_3).
first_bound_atom(bond4450,atom_214_1).
second_bound_atom(bond4450,atom_214_3).
single_bond(bond4450).
non_stereo_bond(bond4450).
either_ring_or_chain_topology(bond4450).
unmarked(bond4450).
has_binding_with(atom_214_1,atom_214_9).
first_bound_atom(bond4451,atom_214_1).
second_bound_atom(bond4451,atom_214_9).
single_bond(bond4451).
non_stereo_bond(bond4451).
either_ring_or_chain_topology(bond4451).
unmarked(bond4451).
has_binding_with(atom_214_2,atom_214_4).
first_bound_atom(bond4452,atom_214_2).
second_bound_atom(bond4452,atom_214_4).
single_bond(bond4452).
non_stereo_bond(bond4452).
either_ring_or_chain_topology(bond4452).
unmarked(bond4452).
has_binding_with(atom_214_2,atom_214_10).
first_bound_atom(bond4453,atom_214_2).
second_bound_atom(bond4453,atom_214_10).
single_bond(bond4453).
non_stereo_bond(bond4453).
either_ring_or_chain_topology(bond4453).
unmarked(bond4453).
has_binding_with(atom_214_3,atom_214_5).
first_bound_atom(bond4454,atom_214_3).
second_bound_atom(bond4454,atom_214_5).
double_bond(bond4454).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4454).
either_ring_or_chain_topology(bond4454).
unmarked(bond4454).
has_binding_with(atom_214_3,atom_214_7).
first_bound_atom(bond4455,atom_214_3).
second_bound_atom(bond4455,atom_214_7).
single_bond(bond4455).
non_stereo_bond(bond4455).
either_ring_or_chain_topology(bond4455).
unmarked(bond4455).
has_binding_with(atom_214_4,atom_214_6).
first_bound_atom(bond4456,atom_214_4).
second_bound_atom(bond4456,atom_214_6).
double_bond(bond4456).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4456).
either_ring_or_chain_topology(bond4456).
unmarked(bond4456).
has_binding_with(atom_214_4,atom_214_8).
first_bound_atom(bond4457,atom_214_4).
second_bound_atom(bond4457,atom_214_8).
single_bond(bond4457).
non_stereo_bond(bond4457).
either_ring_or_chain_topology(bond4457).
unmarked(bond4457).
has_binding_with(atom_214_7,atom_214_20).
first_bound_atom(bond4458,atom_214_7).
second_bound_atom(bond4458,atom_214_20).
single_bond(bond4458).
non_stereo_bond(bond4458).
either_ring_or_chain_topology(bond4458).
unmarked(bond4458).
has_binding_with(atom_214_8,atom_214_13).
first_bound_atom(bond4459,atom_214_8).
second_bound_atom(bond4459,atom_214_13).
single_bond(bond4459).
non_stereo_bond(bond4459).
either_ring_or_chain_topology(bond4459).
unmarked(bond4459).
has_binding_with(atom_214_9,atom_214_11).
first_bound_atom(bond4460,atom_214_9).
second_bound_atom(bond4460,atom_214_11).
double_bond(bond4460).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4460).
either_ring_or_chain_topology(bond4460).
unmarked(bond4460).
has_binding_with(atom_214_10,atom_214_12).
first_bound_atom(bond4461,atom_214_10).
second_bound_atom(bond4461,atom_214_12).
double_bond(bond4461).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4461).
either_ring_or_chain_topology(bond4461).
unmarked(bond4461).
has_binding_with(atom_214_11,atom_214_12).
first_bound_atom(bond4462,atom_214_11).
second_bound_atom(bond4462,atom_214_12).
single_bond(bond4462).
non_stereo_bond(bond4462).
either_ring_or_chain_topology(bond4462).
unmarked(bond4462).
has_binding_with(atom_214_13,atom_214_14).
first_bound_atom(bond4463,atom_214_13).
second_bound_atom(bond4463,atom_214_14).
single_bond(bond4463).
non_stereo_bond(bond4463).
either_ring_or_chain_topology(bond4463).
unmarked(bond4463).
has_binding_with(atom_214_14,atom_214_15).
first_bound_atom(bond4464,atom_214_14).
second_bound_atom(bond4464,atom_214_15).
single_bond(bond4464).
non_stereo_bond(bond4464).
either_ring_or_chain_topology(bond4464).
unmarked(bond4464).
has_binding_with(atom_214_15,atom_214_16).
first_bound_atom(bond4465,atom_214_15).
second_bound_atom(bond4465,atom_214_16).
single_bond(bond4465).
non_stereo_bond(bond4465).
either_ring_or_chain_topology(bond4465).
unmarked(bond4465).
has_binding_with(atom_214_16,atom_214_17).
first_bound_atom(bond4466,atom_214_16).
second_bound_atom(bond4466,atom_214_17).
single_bond(bond4466).
non_stereo_bond(bond4466).
either_ring_or_chain_topology(bond4466).
unmarked(bond4466).
has_binding_with(atom_214_17,atom_214_18).
first_bound_atom(bond4467,atom_214_17).
second_bound_atom(bond4467,atom_214_18).
single_bond(bond4467).
non_stereo_bond(bond4467).
either_ring_or_chain_topology(bond4467).
unmarked(bond4467).
has_binding_with(atom_214_18,atom_214_19).
first_bound_atom(bond4468,atom_214_18).
second_bound_atom(bond4468,atom_214_19).
single_bond(bond4468).
non_stereo_bond(bond4468).
either_ring_or_chain_topology(bond4468).
unmarked(bond4468).
has_binding_with(atom_214_19,atom_214_27).
first_bound_atom(bond4469,atom_214_19).
second_bound_atom(bond4469,atom_214_27).
single_bond(bond4469).
non_stereo_bond(bond4469).
either_ring_or_chain_topology(bond4469).
unmarked(bond4469).
has_binding_with(atom_214_19,atom_214_29).
first_bound_atom(bond4470,atom_214_19).
second_bound_atom(bond4470,atom_214_29).
single_bond(bond4470).
non_stereo_bond(bond4470).
either_ring_or_chain_topology(bond4470).
unmarked(bond4470).
has_binding_with(atom_214_20,atom_214_21).
first_bound_atom(bond4471,atom_214_20).
second_bound_atom(bond4471,atom_214_21).
single_bond(bond4471).
non_stereo_bond(bond4471).
either_ring_or_chain_topology(bond4471).
unmarked(bond4471).
has_binding_with(atom_214_21,atom_214_22).
first_bound_atom(bond4472,atom_214_21).
second_bound_atom(bond4472,atom_214_22).
single_bond(bond4472).
non_stereo_bond(bond4472).
either_ring_or_chain_topology(bond4472).
unmarked(bond4472).
has_binding_with(atom_214_22,atom_214_23).
first_bound_atom(bond4473,atom_214_22).
second_bound_atom(bond4473,atom_214_23).
single_bond(bond4473).
non_stereo_bond(bond4473).
either_ring_or_chain_topology(bond4473).
unmarked(bond4473).
has_binding_with(atom_214_23,atom_214_24).
first_bound_atom(bond4474,atom_214_23).
second_bound_atom(bond4474,atom_214_24).
single_bond(bond4474).
non_stereo_bond(bond4474).
either_ring_or_chain_topology(bond4474).
unmarked(bond4474).
has_binding_with(atom_214_24,atom_214_25).
first_bound_atom(bond4475,atom_214_24).
second_bound_atom(bond4475,atom_214_25).
single_bond(bond4475).
non_stereo_bond(bond4475).
either_ring_or_chain_topology(bond4475).
unmarked(bond4475).
has_binding_with(atom_214_25,atom_214_26).
first_bound_atom(bond4476,atom_214_25).
second_bound_atom(bond4476,atom_214_26).
single_bond(bond4476).
non_stereo_bond(bond4476).
either_ring_or_chain_topology(bond4476).
unmarked(bond4476).
has_binding_with(atom_214_26,atom_214_28).
first_bound_atom(bond4477,atom_214_26).
second_bound_atom(bond4477,atom_214_28).
single_bond(bond4477).
non_stereo_bond(bond4477).
either_ring_or_chain_topology(bond4477).
unmarked(bond4477).
has_binding_with(atom_214_26,atom_214_30).
first_bound_atom(bond4478,atom_214_26).
second_bound_atom(bond4478,atom_214_30).
single_bond(bond4478).
non_stereo_bond(bond4478).
either_ring_or_chain_topology(bond4478).
unmarked(bond4478).
is_atom(atom_214_1).
atom_number(molecule214,atom_214_1,1).
atom_coordinate_x(atom_214_1,2.2907).
atom_coordinate_y(atom_214_1,-2.0009).
atom_coordinate_z(atom_214_1,0.0000).
atom_symbol(atom_214_1,c).
mass_difference(atom_214_1,0).
charge(atom_214_1,0).
atom_atom_mapping_number(atom_214_1,0).
is_atom(atom_214_2).
atom_number(molecule214,atom_214_2,2).
atom_coordinate_x(atom_214_2,2.2907).
atom_coordinate_y(atom_214_2,-3.3256).
atom_coordinate_z(atom_214_2,0.0000).
atom_symbol(atom_214_2,c).
mass_difference(atom_214_2,0).
charge(atom_214_2,0).
atom_atom_mapping_number(atom_214_2,0).
is_atom(atom_214_3).
atom_number(molecule214,atom_214_3,3).
atom_coordinate_x(atom_214_3,3.4360).
atom_coordinate_y(atom_214_3,-1.3247).
atom_coordinate_z(atom_214_3,0.0000).
atom_symbol(atom_214_3,c).
mass_difference(atom_214_3,0).
charge(atom_214_3,0).
atom_atom_mapping_number(atom_214_3,0).
is_atom(atom_214_4).
atom_number(molecule214,atom_214_4,4).
atom_coordinate_x(atom_214_4,3.4360).
atom_coordinate_y(atom_214_4,-3.9880).
atom_coordinate_z(atom_214_4,0.0000).
atom_symbol(atom_214_4,c).
mass_difference(atom_214_4,0).
charge(atom_214_4,0).
atom_atom_mapping_number(atom_214_4,0).
is_atom(atom_214_5).
atom_number(molecule214,atom_214_5,5).
atom_coordinate_x(atom_214_5,3.4360).
atom_coordinate_y(atom_214_5,0.0000).
atom_coordinate_z(atom_214_5,0.0000).
atom_symbol(atom_214_5,o).
mass_difference(atom_214_5,0).
charge(atom_214_5,0).
atom_atom_mapping_number(atom_214_5,0).
is_atom(atom_214_6).
atom_number(molecule214,atom_214_6,6).
atom_coordinate_x(atom_214_6,4.5951).
atom_coordinate_y(atom_214_6,-3.3256).
atom_coordinate_z(atom_214_6,0.0000).
atom_symbol(atom_214_6,o).
mass_difference(atom_214_6,0).
charge(atom_214_6,0).
atom_atom_mapping_number(atom_214_6,0).
is_atom(atom_214_7).
atom_number(molecule214,atom_214_7,7).
atom_coordinate_x(atom_214_7,4.5951).
atom_coordinate_y(atom_214_7,-2.0009).
atom_coordinate_z(atom_214_7,0.0000).
atom_symbol(atom_214_7,o).
mass_difference(atom_214_7,0).
charge(atom_214_7,0).
atom_atom_mapping_number(atom_214_7,0).
is_atom(atom_214_8).
atom_number(molecule214,atom_214_8,8).
atom_coordinate_x(atom_214_8,3.4360).
atom_coordinate_y(atom_214_8,-5.3127).
atom_coordinate_z(atom_214_8,0.0000).
atom_symbol(atom_214_8,o).
mass_difference(atom_214_8,0).
charge(atom_214_8,0).
atom_atom_mapping_number(atom_214_8,0).
is_atom(atom_214_9).
atom_number(molecule214,atom_214_9,9).
atom_coordinate_x(atom_214_9,1.1315).
atom_coordinate_y(atom_214_9,-1.3247).
atom_coordinate_z(atom_214_9,0.0000).
atom_symbol(atom_214_9,c).
mass_difference(atom_214_9,0).
charge(atom_214_9,0).
atom_atom_mapping_number(atom_214_9,0).
is_atom(atom_214_10).
atom_number(molecule214,atom_214_10,10).
atom_coordinate_x(atom_214_10,1.1315).
atom_coordinate_y(atom_214_10,-3.9880).
atom_coordinate_z(atom_214_10,0.0000).
atom_symbol(atom_214_10,c).
mass_difference(atom_214_10,0).
charge(atom_214_10,0).
atom_atom_mapping_number(atom_214_10,0).
is_atom(atom_214_11).
atom_number(molecule214,atom_214_11,11).
atom_coordinate_x(atom_214_11,0.0000).
atom_coordinate_y(atom_214_11,-2.0009).
atom_coordinate_z(atom_214_11,0.0000).
atom_symbol(atom_214_11,c).
mass_difference(atom_214_11,0).
charge(atom_214_11,0).
atom_atom_mapping_number(atom_214_11,0).
is_atom(atom_214_12).
atom_number(molecule214,atom_214_12,12).
atom_coordinate_x(atom_214_12,0.0000).
atom_coordinate_y(atom_214_12,-3.3256).
atom_coordinate_z(atom_214_12,0.0000).
atom_symbol(atom_214_12,c).
mass_difference(atom_214_12,0).
charge(atom_214_12,0).
atom_atom_mapping_number(atom_214_12,0).
is_atom(atom_214_13).
atom_number(molecule214,atom_214_13,13).
atom_coordinate_x(atom_214_13,4.5951).
atom_coordinate_y(atom_214_13,-5.9889).
atom_coordinate_z(atom_214_13,0.0000).
atom_symbol(atom_214_13,c).
mass_difference(atom_214_13,0).
charge(atom_214_13,0).
atom_atom_mapping_number(atom_214_13,0).
is_atom(atom_214_14).
atom_number(molecule214,atom_214_14,14).
atom_coordinate_x(atom_214_14,4.5951).
atom_coordinate_y(atom_214_14,-7.3136).
atom_coordinate_z(atom_214_14,0.0000).
atom_symbol(atom_214_14,c).
mass_difference(atom_214_14,0).
charge(atom_214_14,0).
atom_atom_mapping_number(atom_214_14,0).
is_atom(atom_214_15).
atom_number(molecule214,atom_214_15,15).
atom_coordinate_x(atom_214_15,5.7405).
atom_coordinate_y(atom_214_15,-7.9760).
atom_coordinate_z(atom_214_15,0.0000).
atom_symbol(atom_214_15,c).
mass_difference(atom_214_15,0).
charge(atom_214_15,0).
atom_atom_mapping_number(atom_214_15,0).
is_atom(atom_214_16).
atom_number(molecule214,atom_214_16,16).
atom_coordinate_x(atom_214_16,5.7405).
atom_coordinate_y(atom_214_16,-9.3007).
atom_coordinate_z(atom_214_16,0.0000).
atom_symbol(atom_214_16,c).
mass_difference(atom_214_16,0).
charge(atom_214_16,0).
atom_atom_mapping_number(atom_214_16,0).
is_atom(atom_214_17).
atom_number(molecule214,atom_214_17,17).
atom_coordinate_x(atom_214_17,6.8996).
atom_coordinate_y(atom_214_17,-9.9769).
atom_coordinate_z(atom_214_17,0.0000).
atom_symbol(atom_214_17,c).
mass_difference(atom_214_17,0).
charge(atom_214_17,0).
atom_atom_mapping_number(atom_214_17,0).
is_atom(atom_214_18).
atom_number(molecule214,atom_214_18,18).
atom_coordinate_x(atom_214_18,6.8996).
atom_coordinate_y(atom_214_18,-11.3016).
atom_coordinate_z(atom_214_18,0.0000).
atom_symbol(atom_214_18,c).
mass_difference(atom_214_18,0).
charge(atom_214_18,0).
atom_atom_mapping_number(atom_214_18,0).
is_atom(atom_214_19).
atom_number(molecule214,atom_214_19,19).
atom_coordinate_x(atom_214_19,8.0588).
atom_coordinate_y(atom_214_19,-11.9639).
atom_coordinate_z(atom_214_19,0.0000).
atom_symbol(atom_214_19,c).
mass_difference(atom_214_19,0).
charge(atom_214_19,0).
atom_atom_mapping_number(atom_214_19,0).
is_atom(atom_214_20).
atom_number(molecule214,atom_214_20,20).
atom_coordinate_x(atom_214_20,5.7405).
atom_coordinate_y(atom_214_20,-1.3247).
atom_coordinate_z(atom_214_20,0.0000).
atom_symbol(atom_214_20,c).
mass_difference(atom_214_20,0).
charge(atom_214_20,0).
atom_atom_mapping_number(atom_214_20,0).
is_atom(atom_214_21).
atom_number(molecule214,atom_214_21,21).
atom_coordinate_x(atom_214_21,6.8996).
atom_coordinate_y(atom_214_21,-2.0009).
atom_coordinate_z(atom_214_21,0.0000).
atom_symbol(atom_214_21,c).
mass_difference(atom_214_21,0).
charge(atom_214_21,0).
atom_atom_mapping_number(atom_214_21,0).
is_atom(atom_214_22).
atom_number(molecule214,atom_214_22,22).
atom_coordinate_x(atom_214_22,8.0588).
atom_coordinate_y(atom_214_22,-1.3247).
atom_coordinate_z(atom_214_22,0.0000).
atom_symbol(atom_214_22,c).
mass_difference(atom_214_22,0).
charge(atom_214_22,0).
atom_atom_mapping_number(atom_214_22,0).
is_atom(atom_214_23).
atom_number(molecule214,atom_214_23,23).
atom_coordinate_x(atom_214_23,9.2041).
atom_coordinate_y(atom_214_23,-2.0009).
atom_coordinate_z(atom_214_23,0.0000).
atom_symbol(atom_214_23,c).
mass_difference(atom_214_23,0).
charge(atom_214_23,0).
atom_atom_mapping_number(atom_214_23,0).
is_atom(atom_214_24).
atom_number(molecule214,atom_214_24,24).
atom_coordinate_x(atom_214_24,10.3632).
atom_coordinate_y(atom_214_24,-1.3247).
atom_coordinate_z(atom_214_24,0.0000).
atom_symbol(atom_214_24,c).
mass_difference(atom_214_24,0).
charge(atom_214_24,0).
atom_atom_mapping_number(atom_214_24,0).
is_atom(atom_214_25).
atom_number(molecule214,atom_214_25,25).
atom_coordinate_x(atom_214_25,11.4948).
atom_coordinate_y(atom_214_25,-2.0009).
atom_coordinate_z(atom_214_25,0.0000).
atom_symbol(atom_214_25,c).
mass_difference(atom_214_25,0).
charge(atom_214_25,0).
atom_atom_mapping_number(atom_214_25,0).
is_atom(atom_214_26).
atom_number(molecule214,atom_214_26,26).
atom_coordinate_x(atom_214_26,12.6401).
atom_coordinate_y(atom_214_26,-1.3247).
atom_coordinate_z(atom_214_26,0.0000).
atom_symbol(atom_214_26,c).
mass_difference(atom_214_26,0).
charge(atom_214_26,0).
atom_atom_mapping_number(atom_214_26,0).
is_atom(atom_214_27).
atom_number(molecule214,atom_214_27,27).
atom_coordinate_x(atom_214_27,8.0588).
atom_coordinate_y(atom_214_27,-13.2887).
atom_coordinate_z(atom_214_27,0.0000).
atom_symbol(atom_214_27,c).
mass_difference(atom_214_27,0).
charge(atom_214_27,0).
atom_atom_mapping_number(atom_214_27,0).
is_atom(atom_214_28).
atom_number(molecule214,atom_214_28,28).
atom_coordinate_x(atom_214_28,13.7992).
atom_coordinate_y(atom_214_28,-2.0009).
atom_coordinate_z(atom_214_28,0.0000).
atom_symbol(atom_214_28,c).
mass_difference(atom_214_28,0).
charge(atom_214_28,0).
atom_atom_mapping_number(atom_214_28,0).
is_atom(atom_214_29).
atom_number(molecule214,atom_214_29,29).
atom_coordinate_x(atom_214_29,9.2041).
atom_coordinate_y(atom_214_29,-11.3016).
atom_coordinate_z(atom_214_29,0.0000).
atom_symbol(atom_214_29,c).
mass_difference(atom_214_29,0).
charge(atom_214_29,0).
atom_atom_mapping_number(atom_214_29,0).
is_atom(atom_214_30).
atom_number(molecule214,atom_214_30,30).
atom_coordinate_x(atom_214_30,12.6401).
atom_coordinate_y(atom_214_30,0.0000).
atom_coordinate_z(atom_214_30,0.0000).
atom_symbol(atom_214_30,c).
mass_difference(atom_214_30,0).
charge(atom_214_30,0).
atom_atom_mapping_number(atom_214_30,0).
dsstox_rid(molecule214,22521).
dsstox_cid(molecule214,2521).
dsstox_generic_sid(molecule214,22521).
% constba4944d2591e1763c1d26508bb5c2bdf51dcd980b76914938aa30578 --> 214_NCTRER_v4b
dsstox_fileid(molecule214,constba4944d2591e1763c1d26508bb5c2bdf51dcd980b76914938aa30578).
structure_formula(molecule214,c26h42o4).
structure_molecularweight(molecule214,418.6093).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule214,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule214,parent).
% const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0 --> representative isomer in mixture
structure_shown(molecule214,const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0).
testsubstance_chemicalname(molecule214,diisononylphthalate).
% const0eb9d272cb67f2049a4efd42ba45b6d17b13ad82b4ca360edefa4721 --> 28553-12-0
testsubstance_casrn(molecule214,const0eb9d272cb67f2049a4efd42ba45b6d17b13ad82b4ca360edefa4721).
% const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5 --> mixture or formulation
testsubstance_description(molecule214,const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5).
% const6acdeefd1f90d1986b5258c1d68736c6a24492b7d4bd230350d3f9b5 --> mixture of C-9 isomers primarly methyloctyl and dimethylhepyl phthalates structure shown bis(7-methyloctyl) phthalate
chemicalnote(molecule214,const6acdeefd1f90d1986b5258c1d68736c6a24492b7d4bd230350d3f9b5).
% constac3b02f5904724958767faccabe9abbaf17fbed7fb0b0e107d0ce09b --> bis(7-methyloctyl) phthalate
structure_chemicalname_iupac(molecule214,constac3b02f5904724958767faccabe9abbaf17fbed7fb0b0e107d0ce09b).
% constf3381dd8d0291ee2dea4043ce534eae68f99df34cc310668b7fb060d --> C1(=C(C(OCCCCCCC(C)C)=O)C=CC=C1)C(OCCCCCCC(C)C)=O
structure_smiles(molecule214,constf3381dd8d0291ee2dea4043ce534eae68f99df34cc310668b7fb060d).
% constf3381dd8d0291ee2dea4043ce534eae68f99df34cc310668b7fb060d --> C1(=C(C(OCCCCCCC(C)C)=O)C=CC=C1)C(OCCCCCCC(C)C)=O
structure_parent_smiles(molecule214,constf3381dd8d0291ee2dea4043ce534eae68f99df34cc310668b7fb060d).
% const43f025db343017b1bf06293000d398431f23aa832358dd72e4621e8f --> InChI=1/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
structure_inchi(molecule214,const43f025db343017b1bf06293000d398431f23aa832358dd72e4621e8f).
% const719a283e6c36914a19e851ba2a51ea30877d95767f0d611c38a44811 --> HBGGXOJOCNVPFY-UHFFFAOYAX
structure_inchikey(molecule214,const719a283e6c36914a19e851ba2a51ea30877d95767f0d611c38a44811).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule214,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule214,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule214,rat).
chemclass_erb(molecule214,misc).
er_rba(molecule214,0).
log_er_rba(molecule214,-10000).
f1_ring(molecule214,1).
f2_aromaticring(molecule214,1).
f3_phenolicring(molecule214,0).
f4_heteroatom(molecule214,0).
f5_phenol3nphenyl(molecule214,0).
f6_otherkeyfeatures(molecule214,0).
logp(molecule214,9.37).
number_of_atoms(molecule215,20).
number_of_bonds(molecule215,20).
number_of_atom_lists(molecule215,0).
has_binding_with(atom_215_1,atom_215_2).
first_bound_atom(bond4479,atom_215_1).
second_bound_atom(bond4479,atom_215_2).
double_bond(bond4479).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4479).
either_ring_or_chain_topology(bond4479).
unmarked(bond4479).
has_binding_with(atom_215_1,atom_215_13).
first_bound_atom(bond4480,atom_215_1).
second_bound_atom(bond4480,atom_215_13).
single_bond(bond4480).
non_stereo_bond(bond4480).
either_ring_or_chain_topology(bond4480).
unmarked(bond4480).
has_binding_with(atom_215_1,atom_215_14).
first_bound_atom(bond4481,atom_215_1).
second_bound_atom(bond4481,atom_215_14).
single_bond(bond4481).
non_stereo_bond(bond4481).
either_ring_or_chain_topology(bond4481).
unmarked(bond4481).
has_binding_with(atom_215_2,atom_215_3).
first_bound_atom(bond4482,atom_215_2).
second_bound_atom(bond4482,atom_215_3).
single_bond(bond4482).
non_stereo_bond(bond4482).
either_ring_or_chain_topology(bond4482).
unmarked(bond4482).
has_binding_with(atom_215_2,atom_215_10).
first_bound_atom(bond4483,atom_215_2).
second_bound_atom(bond4483,atom_215_10).
single_bond(bond4483).
non_stereo_bond(bond4483).
either_ring_or_chain_topology(bond4483).
unmarked(bond4483).
has_binding_with(atom_215_3,atom_215_4).
first_bound_atom(bond4484,atom_215_3).
second_bound_atom(bond4484,atom_215_4).
single_bond(bond4484).
non_stereo_bond(bond4484).
either_ring_or_chain_topology(bond4484).
unmarked(bond4484).
has_binding_with(atom_215_3,atom_215_9).
first_bound_atom(bond4485,atom_215_3).
second_bound_atom(bond4485,atom_215_9).
double_bond(bond4485).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4485).
either_ring_or_chain_topology(bond4485).
unmarked(bond4485).
has_binding_with(atom_215_4,atom_215_5).
first_bound_atom(bond4486,atom_215_4).
second_bound_atom(bond4486,atom_215_5).
single_bond(bond4486).
non_stereo_bond(bond4486).
either_ring_or_chain_topology(bond4486).
unmarked(bond4486).
has_binding_with(atom_215_5,atom_215_6).
first_bound_atom(bond4487,atom_215_5).
second_bound_atom(bond4487,atom_215_6).
single_bond(bond4487).
non_stereo_bond(bond4487).
either_ring_or_chain_topology(bond4487).
unmarked(bond4487).
has_binding_with(atom_215_6,atom_215_7).
first_bound_atom(bond4488,atom_215_6).
second_bound_atom(bond4488,atom_215_7).
single_bond(bond4488).
non_stereo_bond(bond4488).
either_ring_or_chain_topology(bond4488).
unmarked(bond4488).
has_binding_with(atom_215_6,atom_215_8).
first_bound_atom(bond4489,atom_215_6).
second_bound_atom(bond4489,atom_215_8).
single_bond(bond4489).
non_stereo_bond(bond4489).
either_ring_or_chain_topology(bond4489).
unmarked(bond4489).
has_binding_with(atom_215_10,atom_215_11).
first_bound_atom(bond4490,atom_215_10).
second_bound_atom(bond4490,atom_215_11).
double_bond(bond4490).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4490).
either_ring_or_chain_topology(bond4490).
unmarked(bond4490).
has_binding_with(atom_215_11,atom_215_12).
first_bound_atom(bond4491,atom_215_11).
second_bound_atom(bond4491,atom_215_12).
single_bond(bond4491).
non_stereo_bond(bond4491).
either_ring_or_chain_topology(bond4491).
unmarked(bond4491).
has_binding_with(atom_215_12,atom_215_13).
first_bound_atom(bond4492,atom_215_12).
second_bound_atom(bond4492,atom_215_13).
double_bond(bond4492).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4492).
either_ring_or_chain_topology(bond4492).
unmarked(bond4492).
has_binding_with(atom_215_14,atom_215_15).
first_bound_atom(bond4493,atom_215_14).
second_bound_atom(bond4493,atom_215_15).
single_bond(bond4493).
non_stereo_bond(bond4493).
either_ring_or_chain_topology(bond4493).
unmarked(bond4493).
has_binding_with(atom_215_14,atom_215_20).
first_bound_atom(bond4494,atom_215_14).
second_bound_atom(bond4494,atom_215_20).
double_bond(bond4494).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4494).
either_ring_or_chain_topology(bond4494).
unmarked(bond4494).
has_binding_with(atom_215_15,atom_215_16).
first_bound_atom(bond4495,atom_215_15).
second_bound_atom(bond4495,atom_215_16).
single_bond(bond4495).
non_stereo_bond(bond4495).
either_ring_or_chain_topology(bond4495).
unmarked(bond4495).
has_binding_with(atom_215_16,atom_215_17).
first_bound_atom(bond4496,atom_215_16).
second_bound_atom(bond4496,atom_215_17).
single_bond(bond4496).
non_stereo_bond(bond4496).
either_ring_or_chain_topology(bond4496).
unmarked(bond4496).
has_binding_with(atom_215_17,atom_215_18).
first_bound_atom(bond4497,atom_215_17).
second_bound_atom(bond4497,atom_215_18).
single_bond(bond4497).
non_stereo_bond(bond4497).
either_ring_or_chain_topology(bond4497).
unmarked(bond4497).
has_binding_with(atom_215_17,atom_215_19).
first_bound_atom(bond4498,atom_215_17).
second_bound_atom(bond4498,atom_215_19).
single_bond(bond4498).
non_stereo_bond(bond4498).
either_ring_or_chain_topology(bond4498).
unmarked(bond4498).
is_atom(atom_215_1).
atom_number(molecule215,atom_215_1,1).
atom_coordinate_x(atom_215_1,5.3176).
atom_coordinate_y(atom_215_1,-5.7600).
atom_coordinate_z(atom_215_1,0.0000).
atom_symbol(atom_215_1,c).
mass_difference(atom_215_1,0).
charge(atom_215_1,0).
atom_atom_mapping_number(atom_215_1,0).
is_atom(atom_215_2).
atom_number(molecule215,atom_215_2,2).
atom_coordinate_x(atom_215_2,5.9904).
atom_coordinate_y(atom_215_2,-4.6080).
atom_coordinate_z(atom_215_2,0.0000).
atom_symbol(atom_215_2,c).
mass_difference(atom_215_2,0).
charge(atom_215_2,0).
atom_atom_mapping_number(atom_215_2,0).
is_atom(atom_215_3).
atom_number(molecule215,atom_215_3,3).
atom_coordinate_x(atom_215_3,5.3176).
atom_coordinate_y(atom_215_3,-3.4560).
atom_coordinate_z(atom_215_3,0.0000).
atom_symbol(atom_215_3,c).
mass_difference(atom_215_3,0).
charge(atom_215_3,0).
atom_atom_mapping_number(atom_215_3,0).
is_atom(atom_215_4).
atom_number(molecule215,atom_215_4,4).
atom_coordinate_x(atom_215_4,3.9905).
atom_coordinate_y(atom_215_4,-3.4560).
atom_coordinate_z(atom_215_4,0.0000).
atom_symbol(atom_215_4,o).
mass_difference(atom_215_4,0).
charge(atom_215_4,0).
atom_atom_mapping_number(atom_215_4,0).
is_atom(atom_215_5).
atom_number(molecule215,atom_215_5,5).
atom_coordinate_x(atom_215_5,3.3270).
atom_coordinate_y(atom_215_5,-2.3040).
atom_coordinate_z(atom_215_5,0.0000).
atom_symbol(atom_215_5,c).
mass_difference(atom_215_5,0).
charge(atom_215_5,0).
atom_atom_mapping_number(atom_215_5,0).
is_atom(atom_215_6).
atom_number(molecule215,atom_215_6,6).
atom_coordinate_x(atom_215_6,3.9905).
atom_coordinate_y(atom_215_6,-1.1520).
atom_coordinate_z(atom_215_6,0.0000).
atom_symbol(atom_215_6,c).
mass_difference(atom_215_6,0).
charge(atom_215_6,0).
atom_atom_mapping_number(atom_215_6,0).
is_atom(atom_215_7).
atom_number(molecule215,atom_215_7,7).
atom_coordinate_x(atom_215_7,3.3270).
atom_coordinate_y(atom_215_7,0.0000).
atom_coordinate_z(atom_215_7,0.0000).
atom_symbol(atom_215_7,c).
mass_difference(atom_215_7,0).
charge(atom_215_7,0).
atom_atom_mapping_number(atom_215_7,0).
is_atom(atom_215_8).
atom_number(molecule215,atom_215_8,8).
atom_coordinate_x(atom_215_8,5.3176).
atom_coordinate_y(atom_215_8,-1.1520).
atom_coordinate_z(atom_215_8,0.0000).
atom_symbol(atom_215_8,c).
mass_difference(atom_215_8,0).
charge(atom_215_8,0).
atom_atom_mapping_number(atom_215_8,0).
is_atom(atom_215_9).
atom_number(molecule215,atom_215_9,9).
atom_coordinate_x(atom_215_9,5.9904).
atom_coordinate_y(atom_215_9,-2.3040).
atom_coordinate_z(atom_215_9,0.0000).
atom_symbol(atom_215_9,o).
mass_difference(atom_215_9,0).
charge(atom_215_9,0).
atom_atom_mapping_number(atom_215_9,0).
is_atom(atom_215_10).
atom_number(molecule215,atom_215_10,10).
atom_coordinate_x(atom_215_10,7.3175).
atom_coordinate_y(atom_215_10,-4.6080).
atom_coordinate_z(atom_215_10,0.0000).
atom_symbol(atom_215_10,c).
mass_difference(atom_215_10,0).
charge(atom_215_10,0).
atom_atom_mapping_number(atom_215_10,0).
is_atom(atom_215_11).
atom_number(molecule215,atom_215_11,11).
atom_coordinate_x(atom_215_11,7.9810).
atom_coordinate_y(atom_215_11,-5.7600).
atom_coordinate_z(atom_215_11,0.0000).
atom_symbol(atom_215_11,c).
mass_difference(atom_215_11,0).
charge(atom_215_11,0).
atom_atom_mapping_number(atom_215_11,0).
is_atom(atom_215_12).
atom_number(molecule215,atom_215_12,12).
atom_coordinate_x(atom_215_12,7.3175).
atom_coordinate_y(atom_215_12,-6.9120).
atom_coordinate_z(atom_215_12,0.0000).
atom_symbol(atom_215_12,c).
mass_difference(atom_215_12,0).
charge(atom_215_12,0).
atom_atom_mapping_number(atom_215_12,0).
is_atom(atom_215_13).
atom_number(molecule215,atom_215_13,13).
atom_coordinate_x(atom_215_13,5.9904).
atom_coordinate_y(atom_215_13,-6.9120).
atom_coordinate_z(atom_215_13,0.0000).
atom_symbol(atom_215_13,c).
mass_difference(atom_215_13,0).
charge(atom_215_13,0).
atom_atom_mapping_number(atom_215_13,0).
is_atom(atom_215_14).
atom_number(molecule215,atom_215_14,14).
atom_coordinate_x(atom_215_14,3.9905).
atom_coordinate_y(atom_215_14,-5.7600).
atom_coordinate_z(atom_215_14,0.0000).
atom_symbol(atom_215_14,c).
mass_difference(atom_215_14,0).
charge(atom_215_14,0).
atom_atom_mapping_number(atom_215_14,0).
is_atom(atom_215_15).
atom_number(molecule215,atom_215_15,15).
atom_coordinate_x(atom_215_15,3.3270).
atom_coordinate_y(atom_215_15,-6.9120).
atom_coordinate_z(atom_215_15,0.0000).
atom_symbol(atom_215_15,o).
mass_difference(atom_215_15,0).
charge(atom_215_15,0).
atom_atom_mapping_number(atom_215_15,0).
is_atom(atom_215_16).
atom_number(molecule215,atom_215_16,16).
atom_coordinate_x(atom_215_16,1.9999).
atom_coordinate_y(atom_215_16,-6.9120).
atom_coordinate_z(atom_215_16,0.0000).
atom_symbol(atom_215_16,c).
mass_difference(atom_215_16,0).
charge(atom_215_16,0).
atom_atom_mapping_number(atom_215_16,0).
is_atom(atom_215_17).
atom_number(molecule215,atom_215_17,17).
atom_coordinate_x(atom_215_17,1.3271).
atom_coordinate_y(atom_215_17,-8.0640).
atom_coordinate_z(atom_215_17,0.0000).
atom_symbol(atom_215_17,c).
mass_difference(atom_215_17,0).
charge(atom_215_17,0).
atom_atom_mapping_number(atom_215_17,0).
is_atom(atom_215_18).
atom_number(molecule215,atom_215_18,18).
atom_coordinate_x(atom_215_18,1.9999).
atom_coordinate_y(atom_215_18,-9.2159).
atom_coordinate_z(atom_215_18,0.0000).
atom_symbol(atom_215_18,c).
mass_difference(atom_215_18,0).
charge(atom_215_18,0).
atom_atom_mapping_number(atom_215_18,0).
is_atom(atom_215_19).
atom_number(molecule215,atom_215_19,19).
atom_coordinate_x(atom_215_19,0.0000).
atom_coordinate_y(atom_215_19,-8.0640).
atom_coordinate_z(atom_215_19,0.0000).
atom_symbol(atom_215_19,c).
mass_difference(atom_215_19,0).
charge(atom_215_19,0).
atom_atom_mapping_number(atom_215_19,0).
is_atom(atom_215_20).
atom_number(molecule215,atom_215_20,20).
atom_coordinate_x(atom_215_20,3.3270).
atom_coordinate_y(atom_215_20,-4.6080).
atom_coordinate_z(atom_215_20,0.0000).
atom_symbol(atom_215_20,o).
mass_difference(atom_215_20,0).
charge(atom_215_20,0).
atom_atom_mapping_number(atom_215_20,0).
dsstox_rid(molecule215,22522).
dsstox_cid(molecule215,2522).
dsstox_generic_sid(molecule215,22522).
% constb84fb5af89c342878359bc567e4a164afddbc4fffcc67529c44508ea --> 215_NCTRER_v4b
dsstox_fileid(molecule215,constb84fb5af89c342878359bc567e4a164afddbc4fffcc67529c44508ea).
structure_formula(molecule215,c16h22o4).
structure_molecularweight(molecule215,278.3435).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule215,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule215,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule215,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const11c90b8d3fff5ac8d649db5a04b9be68dba6b6277e2ec3dcd696e985 --> di-l-butyl phthalate (DIBP)
testsubstance_chemicalname(molecule215,const11c90b8d3fff5ac8d649db5a04b9be68dba6b6277e2ec3dcd696e985).
% constdbfe0b55c16c385d9abd379183640b6459ffa6c85859e03342e65c97 --> 84-69-5
testsubstance_casrn(molecule215,constdbfe0b55c16c385d9abd379183640b6459ffa6c85859e03342e65c97).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule215,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const272f05fbf84bdf396ec8a2511dc23e4454303e3d5f7ff0f98804c1b7 --> diisobutyl phthalate
structure_chemicalname_iupac(molecule215,const272f05fbf84bdf396ec8a2511dc23e4454303e3d5f7ff0f98804c1b7).
% constf3fafa188549f8cc09a2ae0d75c57f3cdb2b027ce0065db9c9ac7261 --> C1(=C(C(OCC(C)C)=O)C=CC=C1)C(OCC(C)C)=O
structure_smiles(molecule215,constf3fafa188549f8cc09a2ae0d75c57f3cdb2b027ce0065db9c9ac7261).
% constf3fafa188549f8cc09a2ae0d75c57f3cdb2b027ce0065db9c9ac7261 --> C1(=C(C(OCC(C)C)=O)C=CC=C1)C(OCC(C)C)=O
structure_parent_smiles(molecule215,constf3fafa188549f8cc09a2ae0d75c57f3cdb2b027ce0065db9c9ac7261).
% constddd885263ed0cb4c2854a66117dd5d66871d4c7b9eef19d4f0ad9f26 --> InChI=1/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
structure_inchi(molecule215,constddd885263ed0cb4c2854a66117dd5d66871d4c7b9eef19d4f0ad9f26).
% conste3c3dfb4d747b83c26d3d6cf58d4f7ecf43b79aba948ba2c821032b1 --> MGWAVDBGNNKXQV-UHFFFAOYAA
structure_inchikey(molecule215,conste3c3dfb4d747b83c26d3d6cf58d4f7ecf43b79aba948ba2c821032b1).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule215,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule215,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule215,rat).
chemclass_erb(molecule215,misc).
er_rba(molecule215,0).
log_er_rba(molecule215,-10000).
f1_ring(molecule215,1).
f2_aromaticring(molecule215,1).
f3_phenolicring(molecule215,0).
f4_heteroatom(molecule215,0).
f5_phenol3nphenyl(molecule215,0).
f6_otherkeyfeatures(molecule215,0).
logp(molecule215,4.46).
number_of_atoms(molecule216,17).
number_of_bonds(molecule216,17).
number_of_atom_lists(molecule216,0).
has_binding_with(atom_216_1,atom_216_2).
first_bound_atom(bond4499,atom_216_1).
second_bound_atom(bond4499,atom_216_2).
single_bond(bond4499).
non_stereo_bond(bond4499).
either_ring_or_chain_topology(bond4499).
unmarked(bond4499).
has_binding_with(atom_216_1,atom_216_9).
first_bound_atom(bond4500,atom_216_1).
second_bound_atom(bond4500,atom_216_9).
double_bond(bond4500).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4500).
either_ring_or_chain_topology(bond4500).
unmarked(bond4500).
has_binding_with(atom_216_1,atom_216_10).
first_bound_atom(bond4501,atom_216_1).
second_bound_atom(bond4501,atom_216_10).
single_bond(bond4501).
non_stereo_bond(bond4501).
either_ring_or_chain_topology(bond4501).
unmarked(bond4501).
has_binding_with(atom_216_2,atom_216_3).
first_bound_atom(bond4502,atom_216_2).
second_bound_atom(bond4502,atom_216_3).
double_bond(bond4502).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4502).
either_ring_or_chain_topology(bond4502).
unmarked(bond4502).
has_binding_with(atom_216_2,atom_216_7).
first_bound_atom(bond4503,atom_216_2).
second_bound_atom(bond4503,atom_216_7).
single_bond(bond4503).
non_stereo_bond(bond4503).
either_ring_or_chain_topology(bond4503).
unmarked(bond4503).
has_binding_with(atom_216_3,atom_216_4).
first_bound_atom(bond4504,atom_216_3).
second_bound_atom(bond4504,atom_216_4).
single_bond(bond4504).
non_stereo_bond(bond4504).
either_ring_or_chain_topology(bond4504).
unmarked(bond4504).
has_binding_with(atom_216_4,atom_216_5).
first_bound_atom(bond4505,atom_216_4).
second_bound_atom(bond4505,atom_216_5).
double_bond(bond4505).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4505).
either_ring_or_chain_topology(bond4505).
unmarked(bond4505).
has_binding_with(atom_216_5,atom_216_6).
first_bound_atom(bond4506,atom_216_5).
second_bound_atom(bond4506,atom_216_6).
single_bond(bond4506).
non_stereo_bond(bond4506).
either_ring_or_chain_topology(bond4506).
unmarked(bond4506).
has_binding_with(atom_216_5,atom_216_8).
first_bound_atom(bond4507,atom_216_5).
second_bound_atom(bond4507,atom_216_8).
single_bond(bond4507).
non_stereo_bond(bond4507).
either_ring_or_chain_topology(bond4507).
unmarked(bond4507).
has_binding_with(atom_216_6,atom_216_7).
first_bound_atom(bond4508,atom_216_6).
second_bound_atom(bond4508,atom_216_7).
double_bond(bond4508).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4508).
either_ring_or_chain_topology(bond4508).
unmarked(bond4508).
has_binding_with(atom_216_10,atom_216_11).
first_bound_atom(bond4509,atom_216_10).
second_bound_atom(bond4509,atom_216_11).
single_bond(bond4509).
non_stereo_bond(bond4509).
either_ring_or_chain_topology(bond4509).
unmarked(bond4509).
has_binding_with(atom_216_11,atom_216_12).
first_bound_atom(bond4510,atom_216_11).
second_bound_atom(bond4510,atom_216_12).
single_bond(bond4510).
non_stereo_bond(bond4510).
either_ring_or_chain_topology(bond4510).
unmarked(bond4510).
has_binding_with(atom_216_12,atom_216_13).
first_bound_atom(bond4511,atom_216_12).
second_bound_atom(bond4511,atom_216_13).
single_bond(bond4511).
non_stereo_bond(bond4511).
either_ring_or_chain_topology(bond4511).
unmarked(bond4511).
has_binding_with(atom_216_13,atom_216_14).
first_bound_atom(bond4512,atom_216_13).
second_bound_atom(bond4512,atom_216_14).
single_bond(bond4512).
non_stereo_bond(bond4512).
either_ring_or_chain_topology(bond4512).
unmarked(bond4512).
has_binding_with(atom_216_14,atom_216_15).
first_bound_atom(bond4513,atom_216_14).
second_bound_atom(bond4513,atom_216_15).
single_bond(bond4513).
non_stereo_bond(bond4513).
either_ring_or_chain_topology(bond4513).
unmarked(bond4513).
has_binding_with(atom_216_15,atom_216_16).
first_bound_atom(bond4514,atom_216_15).
second_bound_atom(bond4514,atom_216_16).
single_bond(bond4514).
non_stereo_bond(bond4514).
either_ring_or_chain_topology(bond4514).
unmarked(bond4514).
has_binding_with(atom_216_16,atom_216_17).
first_bound_atom(bond4515,atom_216_16).
second_bound_atom(bond4515,atom_216_17).
single_bond(bond4515).
non_stereo_bond(bond4515).
either_ring_or_chain_topology(bond4515).
unmarked(bond4515).
is_atom(atom_216_1).
atom_number(molecule216,atom_216_1,1).
atom_coordinate_x(atom_216_1,7.9817).
atom_coordinate_y(atom_216_1,-2.3014).
atom_coordinate_z(atom_216_1,0.0000).
atom_symbol(atom_216_1,c).
mass_difference(atom_216_1,0).
charge(atom_216_1,0).
atom_atom_mapping_number(atom_216_1,0).
is_atom(atom_216_2).
atom_number(molecule216,atom_216_2,2).
atom_coordinate_x(atom_216_2,9.3120).
atom_coordinate_y(atom_216_2,-2.3014).
atom_coordinate_z(atom_216_2,0.0000).
atom_symbol(atom_216_2,c).
mass_difference(atom_216_2,0).
charge(atom_216_2,0).
atom_atom_mapping_number(atom_216_2,0).
is_atom(atom_216_3).
atom_number(molecule216,atom_216_3,3).
atom_coordinate_x(atom_216_3,9.9771).
atom_coordinate_y(atom_216_3,-1.1573).
atom_coordinate_z(atom_216_3,0.0000).
atom_symbol(atom_216_3,c).
mass_difference(atom_216_3,0).
charge(atom_216_3,0).
atom_atom_mapping_number(atom_216_3,0).
is_atom(atom_216_4).
atom_number(molecule216,atom_216_4,4).
atom_coordinate_x(atom_216_4,11.3074).
atom_coordinate_y(atom_216_4,-1.1573).
atom_coordinate_z(atom_216_4,0.0000).
atom_symbol(atom_216_4,c).
mass_difference(atom_216_4,0).
charge(atom_216_4,0).
atom_atom_mapping_number(atom_216_4,0).
is_atom(atom_216_5).
atom_number(molecule216,atom_216_5,5).
atom_coordinate_x(atom_216_5,11.9726).
atom_coordinate_y(atom_216_5,-2.3014).
atom_coordinate_z(atom_216_5,0.0000).
atom_symbol(atom_216_5,c).
mass_difference(atom_216_5,0).
charge(atom_216_5,0).
atom_atom_mapping_number(atom_216_5,0).
is_atom(atom_216_6).
atom_number(molecule216,atom_216_6,6).
atom_coordinate_x(atom_216_6,11.3074).
atom_coordinate_y(atom_216_6,-3.4587).
atom_coordinate_z(atom_216_6,0.0000).
atom_symbol(atom_216_6,c).
mass_difference(atom_216_6,0).
charge(atom_216_6,0).
atom_atom_mapping_number(atom_216_6,0).
is_atom(atom_216_7).
atom_number(molecule216,atom_216_7,7).
atom_coordinate_x(atom_216_7,9.9771).
atom_coordinate_y(atom_216_7,-3.4587).
atom_coordinate_z(atom_216_7,0.0000).
atom_symbol(atom_216_7,c).
mass_difference(atom_216_7,0).
charge(atom_216_7,0).
atom_atom_mapping_number(atom_216_7,0).
is_atom(atom_216_8).
atom_number(molecule216,atom_216_8,8).
atom_coordinate_x(atom_216_8,13.3028).
atom_coordinate_y(atom_216_8,-2.3014).
atom_coordinate_z(atom_216_8,0.0000).
atom_symbol(atom_216_8,o).
mass_difference(atom_216_8,0).
charge(atom_216_8,0).
atom_atom_mapping_number(atom_216_8,0).
is_atom(atom_216_9).
atom_number(molecule216,atom_216_9,9).
atom_coordinate_x(atom_216_9,7.3166).
atom_coordinate_y(atom_216_9,-1.1573).
atom_coordinate_z(atom_216_9,0.0000).
atom_symbol(atom_216_9,o).
mass_difference(atom_216_9,0).
charge(atom_216_9,0).
atom_atom_mapping_number(atom_216_9,0).
is_atom(atom_216_10).
atom_number(molecule216,atom_216_10,10).
atom_coordinate_x(atom_216_10,7.3166).
atom_coordinate_y(atom_216_10,-3.4587).
atom_coordinate_z(atom_216_10,0.0000).
atom_symbol(atom_216_10,o).
mass_difference(atom_216_10,0).
charge(atom_216_10,0).
atom_atom_mapping_number(atom_216_10,0).
is_atom(atom_216_11).
atom_number(molecule216,atom_216_11,11).
atom_coordinate_x(atom_216_11,5.9863).
atom_coordinate_y(atom_216_11,-3.4587).
atom_coordinate_z(atom_216_11,0.0000).
atom_symbol(atom_216_11,c).
mass_difference(atom_216_11,0).
charge(atom_216_11,0).
atom_atom_mapping_number(atom_216_11,0).
is_atom(atom_216_12).
atom_number(molecule216,atom_216_12,12).
atom_coordinate_x(atom_216_12,5.3211).
atom_coordinate_y(atom_216_12,-2.3014).
atom_coordinate_z(atom_216_12,0.0000).
atom_symbol(atom_216_12,c).
mass_difference(atom_216_12,0).
charge(atom_216_12,0).
atom_atom_mapping_number(atom_216_12,0).
is_atom(atom_216_13).
atom_number(molecule216,atom_216_13,13).
atom_coordinate_x(atom_216_13,3.9909).
atom_coordinate_y(atom_216_13,-2.3014).
atom_coordinate_z(atom_216_13,0.0000).
atom_symbol(atom_216_13,c).
mass_difference(atom_216_13,0).
charge(atom_216_13,0).
atom_atom_mapping_number(atom_216_13,0).
is_atom(atom_216_14).
atom_number(molecule216,atom_216_14,14).
atom_coordinate_x(atom_216_14,3.3257).
atom_coordinate_y(atom_216_14,-1.1573).
atom_coordinate_z(atom_216_14,0.0000).
atom_symbol(atom_216_14,c).
mass_difference(atom_216_14,0).
charge(atom_216_14,0).
atom_atom_mapping_number(atom_216_14,0).
is_atom(atom_216_15).
atom_number(molecule216,atom_216_15,15).
atom_coordinate_x(atom_216_15,1.9954).
atom_coordinate_y(atom_216_15,-1.1573).
atom_coordinate_z(atom_216_15,0.0000).
atom_symbol(atom_216_15,c).
mass_difference(atom_216_15,0).
charge(atom_216_15,0).
atom_atom_mapping_number(atom_216_15,0).
is_atom(atom_216_16).
atom_number(molecule216,atom_216_16,16).
atom_coordinate_x(atom_216_16,1.3303).
atom_coordinate_y(atom_216_16,0.0000).
atom_coordinate_z(atom_216_16,0.0000).
atom_symbol(atom_216_16,c).
mass_difference(atom_216_16,0).
charge(atom_216_16,0).
atom_atom_mapping_number(atom_216_16,0).
is_atom(atom_216_17).
atom_number(molecule216,atom_216_17,17).
atom_coordinate_x(atom_216_17,0.0000).
atom_coordinate_y(atom_216_17,0.0000).
atom_coordinate_z(atom_216_17,0.0000).
atom_symbol(atom_216_17,c).
mass_difference(atom_216_17,0).
charge(atom_216_17,0).
atom_atom_mapping_number(atom_216_17,0).
dsstox_rid(molecule216,22523).
dsstox_cid(molecule216,2523).
dsstox_generic_sid(molecule216,22523).
% const7539570681b1362437fb39ca3f08e2e0fafa6cf8c7bb84014237a617 --> 216_NCTRER_v4b
dsstox_fileid(molecule216,const7539570681b1362437fb39ca3f08e2e0fafa6cf8c7bb84014237a617).
structure_formula(molecule216,c14h20o3).
structure_molecularweight(molecule216,236.3102).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule216,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule216,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule216,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const1f01b641210726738644faaa1d58c1a33ea5481eee7e82a0e122e5b4 --> heptyl p-hydroxybenzoate
testsubstance_chemicalname(molecule216,const1f01b641210726738644faaa1d58c1a33ea5481eee7e82a0e122e5b4).
% const97b2cb61a4428e6b527dc5334af589519ab1c5808b539c6018448212 --> 1085-12-7
testsubstance_casrn(molecule216,const97b2cb61a4428e6b527dc5334af589519ab1c5808b539c6018448212).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule216,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const190b1606025f7f22ecd18163336ba7fb36db1c1ce765606e307c772b --> heptyl 4-hydroxybenzoate
structure_chemicalname_iupac(molecule216,const190b1606025f7f22ecd18163336ba7fb36db1c1ce765606e307c772b).
% constb034da30088c8f6e0ed809ca253766d837290f8d818d6f5f3122676d --> C(C1=CC=C(C=C1)O)(=O)OCCCCCCC
structure_smiles(molecule216,constb034da30088c8f6e0ed809ca253766d837290f8d818d6f5f3122676d).
% constb034da30088c8f6e0ed809ca253766d837290f8d818d6f5f3122676d --> C(C1=CC=C(C=C1)O)(=O)OCCCCCCC
structure_parent_smiles(molecule216,constb034da30088c8f6e0ed809ca253766d837290f8d818d6f5f3122676d).
% const5810dd0dcce8a026454b2b4ddcd6faaa28fa1b47bbb6c6c0a7510e8d --> InChI=1/C14H20O3/c1-2-3-4-5-6-11-17-14(16)12-7-9-13(15)10-8-12/h7-10,15H,2-6,11H2,1H3
structure_inchi(molecule216,const5810dd0dcce8a026454b2b4ddcd6faaa28fa1b47bbb6c6c0a7510e8d).
% consta704f96af523e778ea531c1c3dc933ffb83aebe2be1260e7b843fff2 --> ZTJORNVITHUQJA-UHFFFAOYAY
structure_inchikey(molecule216,consta704f96af523e778ea531c1c3dc933ffb83aebe2be1260e7b843fff2).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule216,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule216,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule216,rat).
% const24049bc4544aa7fd03783cfad90a820f991af23b7db3e3d1c0c86ae5 --> Phenols Parabens
chemclass_erb(molecule216,const24049bc4544aa7fd03783cfad90a820f991af23b7db3e3d1c0c86ae5).
er_rba(molecule216,0.00812).
log_er_rba(molecule216,-2.09).
mean_er_rba_chemclass(molecule216,0.00088).
f1_ring(molecule216,1).
f2_aromaticring(molecule216,1).
f3_phenolicring(molecule216,1).
f4_heteroatom(molecule216,0).
f5_phenol3nphenyl(molecule216,0).
f6_otherkeyfeatures(molecule216,1).
logp(molecule216,4.94).
number_of_atoms(molecule217,19).
number_of_bonds(molecule217,21).
number_of_atom_lists(molecule217,0).
has_binding_with(atom_217_1,atom_217_2).
first_bound_atom(bond4516,atom_217_1).
second_bound_atom(bond4516,atom_217_2).
single_bond(bond4516).
non_stereo_bond(bond4516).
either_ring_or_chain_topology(bond4516).
unmarked(bond4516).
has_binding_with(atom_217_1,atom_217_9).
first_bound_atom(bond4517,atom_217_1).
second_bound_atom(bond4517,atom_217_9).
single_bond(bond4517).
non_stereo_bond(bond4517).
either_ring_or_chain_topology(bond4517).
unmarked(bond4517).
has_binding_with(atom_217_1,atom_217_12).
first_bound_atom(bond4518,atom_217_1).
second_bound_atom(bond4518,atom_217_12).
single_bond(bond4518).
non_stereo_bond(bond4518).
either_ring_or_chain_topology(bond4518).
unmarked(bond4518).
has_binding_with(atom_217_2,atom_217_3).
first_bound_atom(bond4519,atom_217_2).
second_bound_atom(bond4519,atom_217_3).
single_bond(bond4519).
non_stereo_bond(bond4519).
either_ring_or_chain_topology(bond4519).
unmarked(bond4519).
has_binding_with(atom_217_2,atom_217_11).
first_bound_atom(bond4520,atom_217_2).
second_bound_atom(bond4520,atom_217_11).
double_bond(bond4520).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4520).
either_ring_or_chain_topology(bond4520).
unmarked(bond4520).
has_binding_with(atom_217_3,atom_217_4).
first_bound_atom(bond4521,atom_217_3).
second_bound_atom(bond4521,atom_217_4).
double_bond(bond4521).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4521).
either_ring_or_chain_topology(bond4521).
unmarked(bond4521).
has_binding_with(atom_217_3,atom_217_8).
first_bound_atom(bond4522,atom_217_3).
second_bound_atom(bond4522,atom_217_8).
single_bond(bond4522).
non_stereo_bond(bond4522).
either_ring_or_chain_topology(bond4522).
unmarked(bond4522).
has_binding_with(atom_217_4,atom_217_5).
first_bound_atom(bond4523,atom_217_4).
second_bound_atom(bond4523,atom_217_5).
single_bond(bond4523).
non_stereo_bond(bond4523).
either_ring_or_chain_topology(bond4523).
unmarked(bond4523).
has_binding_with(atom_217_5,atom_217_6).
first_bound_atom(bond4524,atom_217_5).
second_bound_atom(bond4524,atom_217_6).
double_bond(bond4524).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4524).
either_ring_or_chain_topology(bond4524).
unmarked(bond4524).
has_binding_with(atom_217_6,atom_217_7).
first_bound_atom(bond4525,atom_217_6).
second_bound_atom(bond4525,atom_217_7).
single_bond(bond4525).
non_stereo_bond(bond4525).
either_ring_or_chain_topology(bond4525).
unmarked(bond4525).
has_binding_with(atom_217_7,atom_217_8).
first_bound_atom(bond4526,atom_217_7).
second_bound_atom(bond4526,atom_217_8).
double_bond(bond4526).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4526).
either_ring_or_chain_topology(bond4526).
unmarked(bond4526).
has_binding_with(atom_217_8,atom_217_9).
first_bound_atom(bond4527,atom_217_8).
second_bound_atom(bond4527,atom_217_9).
single_bond(bond4527).
non_stereo_bond(bond4527).
either_ring_or_chain_topology(bond4527).
unmarked(bond4527).
has_binding_with(atom_217_9,atom_217_10).
first_bound_atom(bond4528,atom_217_9).
second_bound_atom(bond4528,atom_217_10).
double_bond(bond4528).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4528).
either_ring_or_chain_topology(bond4528).
unmarked(bond4528).
has_binding_with(atom_217_12,atom_217_13).
first_bound_atom(bond4529,atom_217_12).
second_bound_atom(bond4529,atom_217_13).
single_bond(bond4529).
non_stereo_bond(bond4529).
either_ring_or_chain_topology(bond4529).
unmarked(bond4529).
has_binding_with(atom_217_12,atom_217_17).
first_bound_atom(bond4530,atom_217_12).
second_bound_atom(bond4530,atom_217_17).
single_bond(bond4530).
non_stereo_bond(bond4530).
either_ring_or_chain_topology(bond4530).
unmarked(bond4530).
has_binding_with(atom_217_13,atom_217_14).
first_bound_atom(bond4531,atom_217_13).
second_bound_atom(bond4531,atom_217_14).
single_bond(bond4531).
non_stereo_bond(bond4531).
either_ring_or_chain_topology(bond4531).
unmarked(bond4531).
has_binding_with(atom_217_13,atom_217_19).
first_bound_atom(bond4532,atom_217_13).
second_bound_atom(bond4532,atom_217_19).
double_bond(bond4532).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4532).
either_ring_or_chain_topology(bond4532).
unmarked(bond4532).
has_binding_with(atom_217_14,atom_217_15).
first_bound_atom(bond4533,atom_217_14).
second_bound_atom(bond4533,atom_217_15).
single_bond(bond4533).
non_stereo_bond(bond4533).
either_ring_or_chain_topology(bond4533).
unmarked(bond4533).
has_binding_with(atom_217_15,atom_217_16).
first_bound_atom(bond4534,atom_217_15).
second_bound_atom(bond4534,atom_217_16).
single_bond(bond4534).
non_stereo_bond(bond4534).
either_ring_or_chain_topology(bond4534).
unmarked(bond4534).
has_binding_with(atom_217_15,atom_217_18).
first_bound_atom(bond4535,atom_217_15).
second_bound_atom(bond4535,atom_217_18).
double_bond(bond4535).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4535).
either_ring_or_chain_topology(bond4535).
unmarked(bond4535).
has_binding_with(atom_217_16,atom_217_17).
first_bound_atom(bond4536,atom_217_16).
second_bound_atom(bond4536,atom_217_17).
single_bond(bond4536).
non_stereo_bond(bond4536).
either_ring_or_chain_topology(bond4536).
unmarked(bond4536).
is_atom(atom_217_1).
atom_number(molecule217,atom_217_1,1).
atom_coordinate_x(atom_217_1,5.3177).
atom_coordinate_y(atom_217_1,-2.3398).
atom_coordinate_z(atom_217_1,0.0000).
atom_symbol(atom_217_1,n).
mass_difference(atom_217_1,0).
charge(atom_217_1,0).
atom_atom_mapping_number(atom_217_1,0).
is_atom(atom_217_2).
atom_number(molecule217,atom_217_2,2).
atom_coordinate_x(atom_217_2,6.1009).
atom_coordinate_y(atom_217_2,-1.2666).
atom_coordinate_z(atom_217_2,0.0000).
atom_symbol(atom_217_2,c).
mass_difference(atom_217_2,0).
charge(atom_217_2,0).
atom_atom_mapping_number(atom_217_2,0).
is_atom(atom_217_3).
atom_number(molecule217,atom_217_3,3).
atom_coordinate_x(atom_217_3,7.3675).
atom_coordinate_y(atom_217_3,-1.6727).
atom_coordinate_z(atom_217_3,0.0000).
atom_symbol(atom_217_3,c).
mass_difference(atom_217_3,0).
charge(atom_217_3,0).
atom_atom_mapping_number(atom_217_3,0).
is_atom(atom_217_4).
atom_number(molecule217,atom_217_4,4).
atom_coordinate_x(atom_217_4,8.5180).
atom_coordinate_y(atom_217_4,-1.0055).
atom_coordinate_z(atom_217_4,0.0000).
atom_symbol(atom_217_4,c).
mass_difference(atom_217_4,0).
charge(atom_217_4,0).
atom_atom_mapping_number(atom_217_4,0).
is_atom(atom_217_5).
atom_number(molecule217,atom_217_5,5).
atom_coordinate_x(atom_217_5,9.6686).
atom_coordinate_y(atom_217_5,-1.6727).
atom_coordinate_z(atom_217_5,0.0000).
atom_symbol(atom_217_5,c).
mass_difference(atom_217_5,0).
charge(atom_217_5,0).
atom_atom_mapping_number(atom_217_5,0).
is_atom(atom_217_6).
atom_number(molecule217,atom_217_6,6).
atom_coordinate_x(atom_217_6,9.6686).
atom_coordinate_y(atom_217_6,-3.0069).
atom_coordinate_z(atom_217_6,0.0000).
atom_symbol(atom_217_6,c).
mass_difference(atom_217_6,0).
charge(atom_217_6,0).
atom_atom_mapping_number(atom_217_6,0).
is_atom(atom_217_7).
atom_number(molecule217,atom_217_7,7).
atom_coordinate_x(atom_217_7,8.5180).
atom_coordinate_y(atom_217_7,-3.6644).
atom_coordinate_z(atom_217_7,0.0000).
atom_symbol(atom_217_7,c).
mass_difference(atom_217_7,0).
charge(atom_217_7,0).
atom_atom_mapping_number(atom_217_7,0).
is_atom(atom_217_8).
atom_number(molecule217,atom_217_8,8).
atom_coordinate_x(atom_217_8,7.3675).
atom_coordinate_y(atom_217_8,-3.0069).
atom_coordinate_z(atom_217_8,0.0000).
atom_symbol(atom_217_8,c).
mass_difference(atom_217_8,0).
charge(atom_217_8,0).
atom_atom_mapping_number(atom_217_8,0).
is_atom(atom_217_9).
atom_number(molecule217,atom_217_9,9).
atom_coordinate_x(atom_217_9,6.1009).
atom_coordinate_y(atom_217_9,-3.4130).
atom_coordinate_z(atom_217_9,0.0000).
atom_symbol(atom_217_9,c).
mass_difference(atom_217_9,0).
charge(atom_217_9,0).
atom_atom_mapping_number(atom_217_9,0).
is_atom(atom_217_10).
atom_number(molecule217,atom_217_10,10).
atom_coordinate_x(atom_217_10,5.6851).
atom_coordinate_y(atom_217_10,-4.6796).
atom_coordinate_z(atom_217_10,0.0000).
atom_symbol(atom_217_10,o).
mass_difference(atom_217_10,0).
charge(atom_217_10,0).
atom_atom_mapping_number(atom_217_10,0).
is_atom(atom_217_11).
atom_number(molecule217,atom_217_11,11).
atom_coordinate_x(atom_217_11,5.6851).
atom_coordinate_y(atom_217_11,0.0000).
atom_coordinate_z(atom_217_11,0.0000).
atom_symbol(atom_217_11,o).
mass_difference(atom_217_11,0).
charge(atom_217_11,0).
atom_atom_mapping_number(atom_217_11,0).
is_atom(atom_217_12).
atom_number(molecule217,atom_217_12,12).
atom_coordinate_x(atom_217_12,3.9931).
atom_coordinate_y(atom_217_12,-2.3398).
atom_coordinate_z(atom_217_12,0.0000).
atom_symbol(atom_217_12,c).
mass_difference(atom_217_12,0).
charge(atom_217_12,0).
atom_atom_mapping_number(atom_217_12,0).
is_atom(atom_217_13).
atom_number(molecule217,atom_217_13,13).
atom_coordinate_x(atom_217_13,3.3260).
atom_coordinate_y(atom_217_13,-3.4904).
atom_coordinate_z(atom_217_13,0.0000).
atom_symbol(atom_217_13,c).
mass_difference(atom_217_13,0).
charge(atom_217_13,0).
atom_atom_mapping_number(atom_217_13,0).
is_atom(atom_217_14).
atom_number(molecule217,atom_217_14,14).
atom_coordinate_x(atom_217_14,1.9917).
atom_coordinate_y(atom_217_14,-3.4904).
atom_coordinate_z(atom_217_14,0.0000).
atom_symbol(atom_217_14,n).
mass_difference(atom_217_14,0).
charge(atom_217_14,0).
atom_atom_mapping_number(atom_217_14,0).
is_atom(atom_217_15).
atom_number(molecule217,atom_217_15,15).
atom_coordinate_x(atom_217_15,1.3343).
atom_coordinate_y(atom_217_15,-2.3398).
atom_coordinate_z(atom_217_15,0.0000).
atom_symbol(atom_217_15,c).
mass_difference(atom_217_15,0).
charge(atom_217_15,0).
atom_atom_mapping_number(atom_217_15,0).
is_atom(atom_217_16).
atom_number(molecule217,atom_217_16,16).
atom_coordinate_x(atom_217_16,1.9917).
atom_coordinate_y(atom_217_16,-1.1892).
atom_coordinate_z(atom_217_16,0.0000).
atom_symbol(atom_217_16,c).
mass_difference(atom_217_16,0).
charge(atom_217_16,0).
atom_atom_mapping_number(atom_217_16,0).
is_atom(atom_217_17).
atom_number(molecule217,atom_217_17,17).
atom_coordinate_x(atom_217_17,3.3260).
atom_coordinate_y(atom_217_17,-1.1892).
atom_coordinate_z(atom_217_17,0.0000).
atom_symbol(atom_217_17,c).
mass_difference(atom_217_17,0).
charge(atom_217_17,0).
atom_atom_mapping_number(atom_217_17,0).
is_atom(atom_217_18).
atom_number(molecule217,atom_217_18,18).
atom_coordinate_x(atom_217_18,0.0000).
atom_coordinate_y(atom_217_18,-2.3398).
atom_coordinate_z(atom_217_18,0.0000).
atom_symbol(atom_217_18,o).
mass_difference(atom_217_18,0).
charge(atom_217_18,0).
atom_atom_mapping_number(atom_217_18,0).
is_atom(atom_217_19).
atom_number(molecule217,atom_217_19,19).
atom_coordinate_x(atom_217_19,3.9931).
atom_coordinate_y(atom_217_19,-4.6409).
atom_coordinate_z(atom_217_19,0.0000).
atom_symbol(atom_217_19,o).
mass_difference(atom_217_19,0).
charge(atom_217_19,0).
atom_atom_mapping_number(atom_217_19,0).
dsstox_rid(molecule217,22524).
dsstox_cid(molecule217,2524).
dsstox_generic_sid(molecule217,22524).
% consteb187eb50e409899ce17b0b486ed0e472c2062217ccb150392b04d1e --> 217_NCTRER_v4b
dsstox_fileid(molecule217,consteb187eb50e409899ce17b0b486ed0e472c2062217ccb150392b04d1e).
structure_formula(molecule217,c13h10n2o4).
structure_molecularweight(molecule217,258.2295).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule217,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule217,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule217,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule217,thalidomide).
% const3ba28fdb3157f5c7b0d1eba82ca7bcf347f1a4f4125c597bacee869d --> 50-35-1
testsubstance_casrn(molecule217,const3ba28fdb3157f5c7b0d1eba82ca7bcf347f1a4f4125c597bacee869d).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule217,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const1816e779becdfebb542a05e12cd6338207d08500e30608d5146c3904 --> 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione
structure_chemicalname_iupac(molecule217,const1816e779becdfebb542a05e12cd6338207d08500e30608d5146c3904).
% const5ef9b63090096a3543b8845a2328bde05d8882cb7a8f6e737785d7eb --> N1(C(C2=CC=CC=C(C1=O)2)=O)C3C(NC(CC3)=O)=O
structure_smiles(molecule217,const5ef9b63090096a3543b8845a2328bde05d8882cb7a8f6e737785d7eb).
% const5ef9b63090096a3543b8845a2328bde05d8882cb7a8f6e737785d7eb --> N1(C(C2=CC=CC=C(C1=O)2)=O)C3C(NC(CC3)=O)=O
structure_parent_smiles(molecule217,const5ef9b63090096a3543b8845a2328bde05d8882cb7a8f6e737785d7eb).
% const1b7928f07d5ce55f474081ab98f9f8a818f2e364633acb3254f8c727 --> InChI=1/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/f/h14H
structure_inchi(molecule217,const1b7928f07d5ce55f474081ab98f9f8a818f2e364633acb3254f8c727).
% constc4c27837e53421a0ac05114ef39e2876169df6c3d0108bcbb5b37c3c --> UEJJHQNACJXSKW-YHMJCDSICW
structure_inchikey(molecule217,constc4c27837e53421a0ac05114ef39e2876169df6c3d0108bcbb5b37c3c).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule217,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule217,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule217,rat).
chemclass_erb(molecule217,misc).
er_rba(molecule217,0).
log_er_rba(molecule217,-10000).
f1_ring(molecule217,1).
f2_aromaticring(molecule217,1).
f3_phenolicring(molecule217,0).
f4_heteroatom(molecule217,0).
f5_phenol3nphenyl(molecule217,0).
f6_otherkeyfeatures(molecule217,0).
logp(molecule217,-0.24).
number_of_atoms(molecule218,18).
number_of_bonds(molecule218,18).
number_of_atom_lists(molecule218,0).
has_binding_with(atom_218_1,atom_218_2).
first_bound_atom(bond4537,atom_218_1).
second_bound_atom(bond4537,atom_218_2).
single_bond(bond4537).
non_stereo_bond(bond4537).
either_ring_or_chain_topology(bond4537).
unmarked(bond4537).
has_binding_with(atom_218_1,atom_218_9).
first_bound_atom(bond4538,atom_218_1).
second_bound_atom(bond4538,atom_218_9).
single_bond(bond4538).
non_stereo_bond(bond4538).
either_ring_or_chain_topology(bond4538).
unmarked(bond4538).
has_binding_with(atom_218_1,atom_218_18).
first_bound_atom(bond4539,atom_218_1).
second_bound_atom(bond4539,atom_218_18).
double_bond(bond4539).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4539).
either_ring_or_chain_topology(bond4539).
unmarked(bond4539).
has_binding_with(atom_218_2,atom_218_3).
first_bound_atom(bond4540,atom_218_2).
second_bound_atom(bond4540,atom_218_3).
single_bond(bond4540).
non_stereo_bond(bond4540).
either_ring_or_chain_topology(bond4540).
unmarked(bond4540).
has_binding_with(atom_218_2,atom_218_7).
first_bound_atom(bond4541,atom_218_2).
second_bound_atom(bond4541,atom_218_7).
double_bond(bond4541).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4541).
either_ring_or_chain_topology(bond4541).
unmarked(bond4541).
has_binding_with(atom_218_3,atom_218_4).
first_bound_atom(bond4542,atom_218_3).
second_bound_atom(bond4542,atom_218_4).
double_bond(bond4542).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4542).
either_ring_or_chain_topology(bond4542).
unmarked(bond4542).
has_binding_with(atom_218_4,atom_218_5).
first_bound_atom(bond4543,atom_218_4).
second_bound_atom(bond4543,atom_218_5).
single_bond(bond4543).
non_stereo_bond(bond4543).
either_ring_or_chain_topology(bond4543).
unmarked(bond4543).
has_binding_with(atom_218_5,atom_218_6).
first_bound_atom(bond4544,atom_218_5).
second_bound_atom(bond4544,atom_218_6).
double_bond(bond4544).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4544).
either_ring_or_chain_topology(bond4544).
unmarked(bond4544).
has_binding_with(atom_218_5,atom_218_8).
first_bound_atom(bond4545,atom_218_5).
second_bound_atom(bond4545,atom_218_8).
single_bond(bond4545).
non_stereo_bond(bond4545).
either_ring_or_chain_topology(bond4545).
unmarked(bond4545).
has_binding_with(atom_218_6,atom_218_7).
first_bound_atom(bond4546,atom_218_6).
second_bound_atom(bond4546,atom_218_7).
single_bond(bond4546).
non_stereo_bond(bond4546).
either_ring_or_chain_topology(bond4546).
unmarked(bond4546).
has_binding_with(atom_218_9,atom_218_10).
first_bound_atom(bond4547,atom_218_9).
second_bound_atom(bond4547,atom_218_10).
single_bond(bond4547).
non_stereo_bond(bond4547).
either_ring_or_chain_topology(bond4547).
unmarked(bond4547).
has_binding_with(atom_218_10,atom_218_11).
first_bound_atom(bond4548,atom_218_10).
second_bound_atom(bond4548,atom_218_11).
single_bond(bond4548).
non_stereo_bond(bond4548).
either_ring_or_chain_topology(bond4548).
unmarked(bond4548).
has_binding_with(atom_218_11,atom_218_12).
first_bound_atom(bond4549,atom_218_11).
second_bound_atom(bond4549,atom_218_12).
single_bond(bond4549).
non_stereo_bond(bond4549).
either_ring_or_chain_topology(bond4549).
unmarked(bond4549).
has_binding_with(atom_218_11,atom_218_14).
first_bound_atom(bond4550,atom_218_11).
second_bound_atom(bond4550,atom_218_14).
single_bond(bond4550).
non_stereo_bond(bond4550).
either_ring_or_chain_topology(bond4550).
unmarked(bond4550).
has_binding_with(atom_218_12,atom_218_13).
first_bound_atom(bond4551,atom_218_12).
second_bound_atom(bond4551,atom_218_13).
single_bond(bond4551).
non_stereo_bond(bond4551).
either_ring_or_chain_topology(bond4551).
unmarked(bond4551).
has_binding_with(atom_218_14,atom_218_15).
first_bound_atom(bond4552,atom_218_14).
second_bound_atom(bond4552,atom_218_15).
single_bond(bond4552).
non_stereo_bond(bond4552).
either_ring_or_chain_topology(bond4552).
unmarked(bond4552).
has_binding_with(atom_218_15,atom_218_16).
first_bound_atom(bond4553,atom_218_15).
second_bound_atom(bond4553,atom_218_16).
single_bond(bond4553).
non_stereo_bond(bond4553).
either_ring_or_chain_topology(bond4553).
unmarked(bond4553).
has_binding_with(atom_218_16,atom_218_17).
first_bound_atom(bond4554,atom_218_16).
second_bound_atom(bond4554,atom_218_17).
single_bond(bond4554).
non_stereo_bond(bond4554).
either_ring_or_chain_topology(bond4554).
unmarked(bond4554).
is_atom(atom_218_1).
atom_number(molecule218,atom_218_1,1).
atom_coordinate_x(atom_218_1,4.6024).
atom_coordinate_y(atom_218_1,-4.6542).
atom_coordinate_z(atom_218_1,0.0000).
atom_symbol(atom_218_1,c).
mass_difference(atom_218_1,0).
charge(atom_218_1,0).
atom_atom_mapping_number(atom_218_1,0).
is_atom(atom_218_2).
atom_number(molecule218,atom_218_2,2).
atom_coordinate_x(atom_218_2,3.4518).
atom_coordinate_y(atom_218_2,-3.9908).
atom_coordinate_z(atom_218_2,0.0000).
atom_symbol(atom_218_2,c).
mass_difference(atom_218_2,0).
charge(atom_218_2,0).
atom_atom_mapping_number(atom_218_2,0).
is_atom(atom_218_3).
atom_number(molecule218,atom_218_3,3).
atom_coordinate_x(atom_218_3,2.3012).
atom_coordinate_y(atom_218_3,-4.6542).
atom_coordinate_z(atom_218_3,0.0000).
atom_symbol(atom_218_3,c).
mass_difference(atom_218_3,0).
charge(atom_218_3,0).
atom_atom_mapping_number(atom_218_3,0).
is_atom(atom_218_4).
atom_number(molecule218,atom_218_4,4).
atom_coordinate_x(atom_218_4,1.1506).
atom_coordinate_y(atom_218_4,-3.9908).
atom_coordinate_z(atom_218_4,0.0000).
atom_symbol(atom_218_4,c).
mass_difference(atom_218_4,0).
charge(atom_218_4,0).
atom_atom_mapping_number(atom_218_4,0).
is_atom(atom_218_5).
atom_number(molecule218,atom_218_5,5).
atom_coordinate_x(atom_218_5,1.1506).
atom_coordinate_y(atom_218_5,-2.6536).
atom_coordinate_z(atom_218_5,0.0000).
atom_symbol(atom_218_5,c).
mass_difference(atom_218_5,0).
charge(atom_218_5,0).
atom_atom_mapping_number(atom_218_5,0).
is_atom(atom_218_6).
atom_number(molecule218,atom_218_6,6).
atom_coordinate_x(atom_218_6,2.3012).
atom_coordinate_y(atom_218_6,-1.9902).
atom_coordinate_z(atom_218_6,0.0000).
atom_symbol(atom_218_6,c).
mass_difference(atom_218_6,0).
charge(atom_218_6,0).
atom_atom_mapping_number(atom_218_6,0).
is_atom(atom_218_7).
atom_number(molecule218,atom_218_7,7).
atom_coordinate_x(atom_218_7,3.4518).
atom_coordinate_y(atom_218_7,-2.6536).
atom_coordinate_z(atom_218_7,0.0000).
atom_symbol(atom_218_7,c).
mass_difference(atom_218_7,0).
charge(atom_218_7,0).
atom_atom_mapping_number(atom_218_7,0).
is_atom(atom_218_8).
atom_number(molecule218,atom_218_8,8).
atom_coordinate_x(atom_218_8,0.0000).
atom_coordinate_y(atom_218_8,-1.9902).
atom_coordinate_z(atom_218_8,0.0000).
atom_symbol(atom_218_8,o).
mass_difference(atom_218_8,0).
charge(atom_218_8,0).
atom_atom_mapping_number(atom_218_8,0).
is_atom(atom_218_9).
atom_number(molecule218,atom_218_9,9).
atom_coordinate_x(atom_218_9,5.7633).
atom_coordinate_y(atom_218_9,-3.9908).
atom_coordinate_z(atom_218_9,0.0000).
atom_symbol(atom_218_9,o).
mass_difference(atom_218_9,0).
charge(atom_218_9,0).
atom_atom_mapping_number(atom_218_9,0).
is_atom(atom_218_10).
atom_number(molecule218,atom_218_10,10).
atom_coordinate_x(atom_218_10,6.9139).
atom_coordinate_y(atom_218_10,-4.6542).
atom_coordinate_z(atom_218_10,0.0000).
atom_symbol(atom_218_10,c).
mass_difference(atom_218_10,0).
charge(atom_218_10,0).
atom_atom_mapping_number(atom_218_10,0).
is_atom(atom_218_11).
atom_number(molecule218,atom_218_11,11).
atom_coordinate_x(atom_218_11,8.0645).
atom_coordinate_y(atom_218_11,-3.9908).
atom_coordinate_z(atom_218_11,0.0000).
atom_symbol(atom_218_11,c).
mass_difference(atom_218_11,0).
charge(atom_218_11,0).
atom_atom_mapping_number(atom_218_11,0).
is_atom(atom_218_12).
atom_number(molecule218,atom_218_12,12).
atom_coordinate_x(atom_218_12,9.2151).
atom_coordinate_y(atom_218_12,-4.6542).
atom_coordinate_z(atom_218_12,0.0000).
atom_symbol(atom_218_12,c).
mass_difference(atom_218_12,0).
charge(atom_218_12,0).
atom_atom_mapping_number(atom_218_12,0).
is_atom(atom_218_13).
atom_number(molecule218,atom_218_13,13).
atom_coordinate_x(atom_218_13,10.3657).
atom_coordinate_y(atom_218_13,-3.9908).
atom_coordinate_z(atom_218_13,0.0000).
atom_symbol(atom_218_13,c).
mass_difference(atom_218_13,0).
charge(atom_218_13,0).
atom_atom_mapping_number(atom_218_13,0).
is_atom(atom_218_14).
atom_number(molecule218,atom_218_14,14).
atom_coordinate_x(atom_218_14,8.0645).
atom_coordinate_y(atom_218_14,-2.6536).
atom_coordinate_z(atom_218_14,0.0000).
atom_symbol(atom_218_14,c).
mass_difference(atom_218_14,0).
charge(atom_218_14,0).
atom_atom_mapping_number(atom_218_14,0).
is_atom(atom_218_15).
atom_number(molecule218,atom_218_15,15).
atom_coordinate_x(atom_218_15,9.2151).
atom_coordinate_y(atom_218_15,-1.9902).
atom_coordinate_z(atom_218_15,0.0000).
atom_symbol(atom_218_15,c).
mass_difference(atom_218_15,0).
charge(atom_218_15,0).
atom_atom_mapping_number(atom_218_15,0).
is_atom(atom_218_16).
atom_number(molecule218,atom_218_16,16).
atom_coordinate_x(atom_218_16,9.2151).
atom_coordinate_y(atom_218_16,-0.6634).
atom_coordinate_z(atom_218_16,0.0000).
atom_symbol(atom_218_16,c).
mass_difference(atom_218_16,0).
charge(atom_218_16,0).
atom_atom_mapping_number(atom_218_16,0).
is_atom(atom_218_17).
atom_number(molecule218,atom_218_17,17).
atom_coordinate_x(atom_218_17,10.3657).
atom_coordinate_y(atom_218_17,0.0000).
atom_coordinate_z(atom_218_17,0.0000).
atom_symbol(atom_218_17,c).
mass_difference(atom_218_17,0).
charge(atom_218_17,0).
atom_atom_mapping_number(atom_218_17,0).
is_atom(atom_218_18).
atom_number(molecule218,atom_218_18,18).
atom_coordinate_x(atom_218_18,4.6024).
atom_coordinate_y(atom_218_18,-5.9810).
atom_coordinate_z(atom_218_18,0.0000).
atom_symbol(atom_218_18,o).
mass_difference(atom_218_18,0).
charge(atom_218_18,0).
atom_atom_mapping_number(atom_218_18,0).
dsstox_rid(molecule218,22525).
dsstox_cid(molecule218,2525).
dsstox_generic_sid(molecule218,22525).
% const44f39ac2a0a2219d13a455664b8bc5eb49526b5e4ab07d5bf551e47d --> 218_NCTRER_v4b
dsstox_fileid(molecule218,const44f39ac2a0a2219d13a455664b8bc5eb49526b5e4ab07d5bf551e47d).
structure_formula(molecule218,c15h22o3).
structure_molecularweight(molecule218,250.337).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule218,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule218,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule218,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const01b7502a9f995e9ef66bd04b7a07ac862ea47f3dd19ca1fe0038628d --> 2-ethylhexyl-4-hydroxybenzoate
testsubstance_chemicalname(molecule218,const01b7502a9f995e9ef66bd04b7a07ac862ea47f3dd19ca1fe0038628d).
% const226df5fd1c899967ac5fcf4f983d8054e4688c82888a2f1c1f1224cc --> 5153-25-3
testsubstance_casrn(molecule218,const226df5fd1c899967ac5fcf4f983d8054e4688c82888a2f1c1f1224cc).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule218,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const956d812088dcbdb873aeb014135aed689d8ad7ba450047661fff4dca --> 2-ethylhexyl 4-hydroxybenzoate
structure_chemicalname_iupac(molecule218,const956d812088dcbdb873aeb014135aed689d8ad7ba450047661fff4dca).
% constec1f1cddfd487bcf688683fc522bbd7606ebe3fde4e862f4122a65b5 --> C(C1C=CC(=CC=1)O)(OCC(CC)CCCC)=O
structure_smiles(molecule218,constec1f1cddfd487bcf688683fc522bbd7606ebe3fde4e862f4122a65b5).
% constec1f1cddfd487bcf688683fc522bbd7606ebe3fde4e862f4122a65b5 --> C(C1C=CC(=CC=1)O)(OCC(CC)CCCC)=O
structure_parent_smiles(molecule218,constec1f1cddfd487bcf688683fc522bbd7606ebe3fde4e862f4122a65b5).
% const9abea7346fe2a71689e410902bb153580f2c194d40afede0b5cb1520 --> InChI=1/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3
structure_inchi(molecule218,const9abea7346fe2a71689e410902bb153580f2c194d40afede0b5cb1520).
% constcb6695559b851b955d2427c638dc6da51e4cb67d083e7c60f2dbd191 --> VTIMKVIDORQQFA-UHFFFAOYAZ
structure_inchikey(molecule218,constcb6695559b851b955d2427c638dc6da51e4cb67d083e7c60f2dbd191).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule218,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule218,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule218,rat).
% const24049bc4544aa7fd03783cfad90a820f991af23b7db3e3d1c0c86ae5 --> Phenols Parabens
chemclass_erb(molecule218,const24049bc4544aa7fd03783cfad90a820f991af23b7db3e3d1c0c86ae5).
er_rba(molecule218,0.0182).
log_er_rba(molecule218,-1.74).
mean_er_rba_chemclass(molecule218,0.00088).
f1_ring(molecule218,1).
f2_aromaticring(molecule218,1).
f3_phenolicring(molecule218,1).
f4_heteroatom(molecule218,0).
f5_phenol3nphenyl(molecule218,0).
f6_otherkeyfeatures(molecule218,1).
logp(molecule218,5.36).
number_of_atoms(molecule219,17).
number_of_bonds(molecule219,18).
number_of_atom_lists(molecule219,0).
has_binding_with(atom_219_1,atom_219_2).
first_bound_atom(bond4555,atom_219_1).
second_bound_atom(bond4555,atom_219_2).
single_bond(bond4555).
non_stereo_bond(bond4555).
either_ring_or_chain_topology(bond4555).
unmarked(bond4555).
has_binding_with(atom_219_1,atom_219_10).
first_bound_atom(bond4556,atom_219_1).
second_bound_atom(bond4556,atom_219_10).
single_bond(bond4556).
non_stereo_bond(bond4556).
either_ring_or_chain_topology(bond4556).
unmarked(bond4556).
has_binding_with(atom_219_1,atom_219_17).
first_bound_atom(bond4557,atom_219_1).
second_bound_atom(bond4557,atom_219_17).
double_bond(bond4557).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4557).
either_ring_or_chain_topology(bond4557).
unmarked(bond4557).
has_binding_with(atom_219_2,atom_219_3).
first_bound_atom(bond4558,atom_219_2).
second_bound_atom(bond4558,atom_219_3).
single_bond(bond4558).
non_stereo_bond(bond4558).
either_ring_or_chain_topology(bond4558).
unmarked(bond4558).
has_binding_with(atom_219_3,atom_219_4).
first_bound_atom(bond4559,atom_219_3).
second_bound_atom(bond4559,atom_219_4).
single_bond(bond4559).
non_stereo_bond(bond4559).
either_ring_or_chain_topology(bond4559).
unmarked(bond4559).
has_binding_with(atom_219_4,atom_219_5).
first_bound_atom(bond4560,atom_219_4).
second_bound_atom(bond4560,atom_219_5).
double_bond(bond4560).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4560).
either_ring_or_chain_topology(bond4560).
unmarked(bond4560).
has_binding_with(atom_219_4,atom_219_9).
first_bound_atom(bond4561,atom_219_4).
second_bound_atom(bond4561,atom_219_9).
single_bond(bond4561).
non_stereo_bond(bond4561).
either_ring_or_chain_topology(bond4561).
unmarked(bond4561).
has_binding_with(atom_219_5,atom_219_6).
first_bound_atom(bond4562,atom_219_5).
second_bound_atom(bond4562,atom_219_6).
single_bond(bond4562).
non_stereo_bond(bond4562).
either_ring_or_chain_topology(bond4562).
unmarked(bond4562).
has_binding_with(atom_219_6,atom_219_7).
first_bound_atom(bond4563,atom_219_6).
second_bound_atom(bond4563,atom_219_7).
double_bond(bond4563).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4563).
either_ring_or_chain_topology(bond4563).
unmarked(bond4563).
has_binding_with(atom_219_7,atom_219_8).
first_bound_atom(bond4564,atom_219_7).
second_bound_atom(bond4564,atom_219_8).
single_bond(bond4564).
non_stereo_bond(bond4564).
either_ring_or_chain_topology(bond4564).
unmarked(bond4564).
has_binding_with(atom_219_8,atom_219_9).
first_bound_atom(bond4565,atom_219_8).
second_bound_atom(bond4565,atom_219_9).
double_bond(bond4565).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4565).
either_ring_or_chain_topology(bond4565).
unmarked(bond4565).
has_binding_with(atom_219_10,atom_219_11).
first_bound_atom(bond4566,atom_219_10).
second_bound_atom(bond4566,atom_219_11).
single_bond(bond4566).
non_stereo_bond(bond4566).
either_ring_or_chain_topology(bond4566).
unmarked(bond4566).
has_binding_with(atom_219_10,atom_219_16).
first_bound_atom(bond4567,atom_219_10).
second_bound_atom(bond4567,atom_219_16).
double_bond(bond4567).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4567).
either_ring_or_chain_topology(bond4567).
unmarked(bond4567).
has_binding_with(atom_219_11,atom_219_12).
first_bound_atom(bond4568,atom_219_11).
second_bound_atom(bond4568,atom_219_12).
double_bond(bond4568).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4568).
either_ring_or_chain_topology(bond4568).
unmarked(bond4568).
has_binding_with(atom_219_12,atom_219_13).
first_bound_atom(bond4569,atom_219_12).
second_bound_atom(bond4569,atom_219_13).
single_bond(bond4569).
non_stereo_bond(bond4569).
either_ring_or_chain_topology(bond4569).
unmarked(bond4569).
has_binding_with(atom_219_13,atom_219_14).
first_bound_atom(bond4570,atom_219_13).
second_bound_atom(bond4570,atom_219_14).
single_bond(bond4570).
non_stereo_bond(bond4570).
either_ring_or_chain_topology(bond4570).
unmarked(bond4570).
has_binding_with(atom_219_13,atom_219_15).
first_bound_atom(bond4571,atom_219_13).
second_bound_atom(bond4571,atom_219_15).
double_bond(bond4571).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4571).
either_ring_or_chain_topology(bond4571).
unmarked(bond4571).
has_binding_with(atom_219_15,atom_219_16).
first_bound_atom(bond4572,atom_219_15).
second_bound_atom(bond4572,atom_219_16).
single_bond(bond4572).
non_stereo_bond(bond4572).
either_ring_or_chain_topology(bond4572).
unmarked(bond4572).
is_atom(atom_219_1).
atom_number(molecule219,atom_219_1,1).
atom_coordinate_x(atom_219_1,4.6004).
atom_coordinate_y(atom_219_1,-2.6628).
atom_coordinate_z(atom_219_1,0.0000).
atom_symbol(atom_219_1,c).
mass_difference(atom_219_1,0).
charge(atom_219_1,0).
atom_atom_mapping_number(atom_219_1,0).
is_atom(atom_219_2).
atom_number(molecule219,atom_219_2,2).
atom_coordinate_x(atom_219_2,5.7608).
atom_coordinate_y(atom_219_2,-1.9997).
atom_coordinate_z(atom_219_2,0.0000).
atom_symbol(atom_219_2,o).
mass_difference(atom_219_2,0).
charge(atom_219_2,0).
atom_atom_mapping_number(atom_219_2,0).
is_atom(atom_219_3).
atom_number(molecule219,atom_219_3,3).
atom_coordinate_x(atom_219_3,6.9109).
atom_coordinate_y(atom_219_3,-2.6628).
atom_coordinate_z(atom_219_3,0.0000).
atom_symbol(atom_219_3,c).
mass_difference(atom_219_3,0).
charge(atom_219_3,0).
atom_atom_mapping_number(atom_219_3,0).
is_atom(atom_219_4).
atom_number(molecule219,atom_219_4,4).
atom_coordinate_x(atom_219_4,8.0610).
atom_coordinate_y(atom_219_4,-1.9997).
atom_coordinate_z(atom_219_4,0.0000).
atom_symbol(atom_219_4,c).
mass_difference(atom_219_4,0).
charge(atom_219_4,0).
atom_atom_mapping_number(atom_219_4,0).
is_atom(atom_219_5).
atom_number(molecule219,atom_219_5,5).
atom_coordinate_x(atom_219_5,8.0610).
atom_coordinate_y(atom_219_5,-0.6631).
atom_coordinate_z(atom_219_5,0.0000).
atom_symbol(atom_219_5,c).
mass_difference(atom_219_5,0).
charge(atom_219_5,0).
atom_atom_mapping_number(atom_219_5,0).
is_atom(atom_219_6).
atom_number(molecule219,atom_219_6,6).
atom_coordinate_x(atom_219_6,9.2111).
atom_coordinate_y(atom_219_6,0.0000).
atom_coordinate_z(atom_219_6,0.0000).
atom_symbol(atom_219_6,c).
mass_difference(atom_219_6,0).
charge(atom_219_6,0).
atom_atom_mapping_number(atom_219_6,0).
is_atom(atom_219_7).
atom_number(molecule219,atom_219_7,7).
atom_coordinate_x(atom_219_7,10.3612).
atom_coordinate_y(atom_219_7,-0.6631).
atom_coordinate_z(atom_219_7,0.0000).
atom_symbol(atom_219_7,c).
mass_difference(atom_219_7,0).
charge(atom_219_7,0).
atom_atom_mapping_number(atom_219_7,0).
is_atom(atom_219_8).
atom_number(molecule219,atom_219_8,8).
atom_coordinate_x(atom_219_8,10.3612).
atom_coordinate_y(atom_219_8,-1.9997).
atom_coordinate_z(atom_219_8,0.0000).
atom_symbol(atom_219_8,c).
mass_difference(atom_219_8,0).
charge(atom_219_8,0).
atom_atom_mapping_number(atom_219_8,0).
is_atom(atom_219_9).
atom_number(molecule219,atom_219_9,9).
atom_coordinate_x(atom_219_9,9.2111).
atom_coordinate_y(atom_219_9,-2.6628).
atom_coordinate_z(atom_219_9,0.0000).
atom_symbol(atom_219_9,c).
mass_difference(atom_219_9,0).
charge(atom_219_9,0).
atom_atom_mapping_number(atom_219_9,0).
is_atom(atom_219_10).
atom_number(molecule219,atom_219_10,10).
atom_coordinate_x(atom_219_10,3.4503).
atom_coordinate_y(atom_219_10,-1.9997).
atom_coordinate_z(atom_219_10,0.0000).
atom_symbol(atom_219_10,c).
mass_difference(atom_219_10,0).
charge(atom_219_10,0).
atom_atom_mapping_number(atom_219_10,0).
is_atom(atom_219_11).
atom_number(molecule219,atom_219_11,11).
atom_coordinate_x(atom_219_11,2.3002).
atom_coordinate_y(atom_219_11,-2.6628).
atom_coordinate_z(atom_219_11,0.0000).
atom_symbol(atom_219_11,c).
mass_difference(atom_219_11,0).
charge(atom_219_11,0).
atom_atom_mapping_number(atom_219_11,0).
is_atom(atom_219_12).
atom_number(molecule219,atom_219_12,12).
atom_coordinate_x(atom_219_12,1.1501).
atom_coordinate_y(atom_219_12,-1.9997).
atom_coordinate_z(atom_219_12,0.0000).
atom_symbol(atom_219_12,c).
mass_difference(atom_219_12,0).
charge(atom_219_12,0).
atom_atom_mapping_number(atom_219_12,0).
is_atom(atom_219_13).
atom_number(molecule219,atom_219_13,13).
atom_coordinate_x(atom_219_13,1.1501).
atom_coordinate_y(atom_219_13,-0.6631).
atom_coordinate_z(atom_219_13,0.0000).
atom_symbol(atom_219_13,c).
mass_difference(atom_219_13,0).
charge(atom_219_13,0).
atom_atom_mapping_number(atom_219_13,0).
is_atom(atom_219_14).
atom_number(molecule219,atom_219_14,14).
atom_coordinate_x(atom_219_14,0.0000).
atom_coordinate_y(atom_219_14,0.0000).
atom_coordinate_z(atom_219_14,0.0000).
atom_symbol(atom_219_14,o).
mass_difference(atom_219_14,0).
charge(atom_219_14,0).
atom_atom_mapping_number(atom_219_14,0).
is_atom(atom_219_15).
atom_number(molecule219,atom_219_15,15).
atom_coordinate_x(atom_219_15,2.3002).
atom_coordinate_y(atom_219_15,0.0000).
atom_coordinate_z(atom_219_15,0.0000).
atom_symbol(atom_219_15,c).
mass_difference(atom_219_15,0).
charge(atom_219_15,0).
atom_atom_mapping_number(atom_219_15,0).
is_atom(atom_219_16).
atom_number(molecule219,atom_219_16,16).
atom_coordinate_x(atom_219_16,3.4503).
atom_coordinate_y(atom_219_16,-0.6631).
atom_coordinate_z(atom_219_16,0.0000).
atom_symbol(atom_219_16,c).
mass_difference(atom_219_16,0).
charge(atom_219_16,0).
atom_atom_mapping_number(atom_219_16,0).
is_atom(atom_219_17).
atom_number(molecule219,atom_219_17,17).
atom_coordinate_x(atom_219_17,4.6004).
atom_coordinate_y(atom_219_17,-3.9891).
atom_coordinate_z(atom_219_17,0.0000).
atom_symbol(atom_219_17,o).
mass_difference(atom_219_17,0).
charge(atom_219_17,0).
atom_atom_mapping_number(atom_219_17,0).
dsstox_rid(molecule219,22526).
dsstox_cid(molecule219,2526).
dsstox_generic_sid(molecule219,22526).
% const0879585aa0c83378caf8862727ff42248dae5f3be7438a01d33bcdc3 --> 219_NCTRER_v4b
dsstox_fileid(molecule219,const0879585aa0c83378caf8862727ff42248dae5f3be7438a01d33bcdc3).
structure_formula(molecule219,c14h12o3).
structure_molecularweight(molecule219,228.247).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule219,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule219,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule219,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const88e868b476179af59154f36313b4103f2b62070f2e5f36e96fde5989 --> benzyl 4-hydroxybenzoate
testsubstance_chemicalname(molecule219,const88e868b476179af59154f36313b4103f2b62070f2e5f36e96fde5989).
% const881dd2b5b1d0efceb6bb8086f86935f8d9f22fd964685f7b9733265a --> 94-18-8
testsubstance_casrn(molecule219,const881dd2b5b1d0efceb6bb8086f86935f8d9f22fd964685f7b9733265a).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule219,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const88e868b476179af59154f36313b4103f2b62070f2e5f36e96fde5989 --> benzyl 4-hydroxybenzoate
structure_chemicalname_iupac(molecule219,const88e868b476179af59154f36313b4103f2b62070f2e5f36e96fde5989).
% constc8712aa15ff0de9d466f5689c7cc178bb28fd89475ebdf84a29e260b --> C(OCC1=CC=CC=C1)(C2C=CC(O)=CC=2)=O
structure_smiles(molecule219,constc8712aa15ff0de9d466f5689c7cc178bb28fd89475ebdf84a29e260b).
% constc8712aa15ff0de9d466f5689c7cc178bb28fd89475ebdf84a29e260b --> C(OCC1=CC=CC=C1)(C2C=CC(O)=CC=2)=O
structure_parent_smiles(molecule219,constc8712aa15ff0de9d466f5689c7cc178bb28fd89475ebdf84a29e260b).
% const816ff80a90b390d7cc8dfb02668a7272544b312366a9785400d05b0e --> InChI=1/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2
structure_inchi(molecule219,const816ff80a90b390d7cc8dfb02668a7272544b312366a9785400d05b0e).
% constbed35882951a82e2879a5f901075df52aec1ccaab512555fef0e1019 --> MOZDKDIOPSPTBH-UHFFFAOYAR
structure_inchikey(molecule219,constbed35882951a82e2879a5f901075df52aec1ccaab512555fef0e1019).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule219,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule219,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule219,rat).
% const24049bc4544aa7fd03783cfad90a820f991af23b7db3e3d1c0c86ae5 --> Phenols Parabens
chemclass_erb(molecule219,const24049bc4544aa7fd03783cfad90a820f991af23b7db3e3d1c0c86ae5).
er_rba(molecule219,0.00288).
log_er_rba(molecule219,-2.54).
mean_er_rba_chemclass(molecule219,0.00088).
f1_ring(molecule219,1).
f2_aromaticring(molecule219,1).
f3_phenolicring(molecule219,1).
f4_heteroatom(molecule219,0).
f5_phenol3nphenyl(molecule219,1).
f6_otherkeyfeatures(molecule219,0).
logp(molecule219,3.7).
number_of_atoms(molecule220,13).
number_of_bonds(molecule220,13).
number_of_atom_lists(molecule220,0).
has_binding_with(atom_220_1,atom_220_2).
first_bound_atom(bond4573,atom_220_1).
second_bound_atom(bond4573,atom_220_2).
single_bond(bond4573).
non_stereo_bond(bond4573).
either_ring_or_chain_topology(bond4573).
unmarked(bond4573).
has_binding_with(atom_220_1,atom_220_9).
first_bound_atom(bond4574,atom_220_1).
second_bound_atom(bond4574,atom_220_9).
double_bond(bond4574).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4574).
either_ring_or_chain_topology(bond4574).
unmarked(bond4574).
has_binding_with(atom_220_1,atom_220_10).
first_bound_atom(bond4575,atom_220_1).
second_bound_atom(bond4575,atom_220_10).
single_bond(bond4575).
non_stereo_bond(bond4575).
either_ring_or_chain_topology(bond4575).
unmarked(bond4575).
has_binding_with(atom_220_2,atom_220_3).
first_bound_atom(bond4576,atom_220_2).
second_bound_atom(bond4576,atom_220_3).
double_bond(bond4576).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4576).
either_ring_or_chain_topology(bond4576).
unmarked(bond4576).
has_binding_with(atom_220_2,atom_220_7).
first_bound_atom(bond4577,atom_220_2).
second_bound_atom(bond4577,atom_220_7).
single_bond(bond4577).
non_stereo_bond(bond4577).
either_ring_or_chain_topology(bond4577).
unmarked(bond4577).
has_binding_with(atom_220_3,atom_220_4).
first_bound_atom(bond4578,atom_220_3).
second_bound_atom(bond4578,atom_220_4).
single_bond(bond4578).
non_stereo_bond(bond4578).
either_ring_or_chain_topology(bond4578).
unmarked(bond4578).
has_binding_with(atom_220_4,atom_220_5).
first_bound_atom(bond4579,atom_220_4).
second_bound_atom(bond4579,atom_220_5).
double_bond(bond4579).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4579).
either_ring_or_chain_topology(bond4579).
unmarked(bond4579).
has_binding_with(atom_220_5,atom_220_6).
first_bound_atom(bond4580,atom_220_5).
second_bound_atom(bond4580,atom_220_6).
single_bond(bond4580).
non_stereo_bond(bond4580).
either_ring_or_chain_topology(bond4580).
unmarked(bond4580).
has_binding_with(atom_220_5,atom_220_8).
first_bound_atom(bond4581,atom_220_5).
second_bound_atom(bond4581,atom_220_8).
single_bond(bond4581).
non_stereo_bond(bond4581).
either_ring_or_chain_topology(bond4581).
unmarked(bond4581).
has_binding_with(atom_220_6,atom_220_7).
first_bound_atom(bond4582,atom_220_6).
second_bound_atom(bond4582,atom_220_7).
double_bond(bond4582).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4582).
either_ring_or_chain_topology(bond4582).
unmarked(bond4582).
has_binding_with(atom_220_10,atom_220_11).
first_bound_atom(bond4583,atom_220_10).
second_bound_atom(bond4583,atom_220_11).
single_bond(bond4583).
non_stereo_bond(bond4583).
either_ring_or_chain_topology(bond4583).
unmarked(bond4583).
has_binding_with(atom_220_11,atom_220_12).
first_bound_atom(bond4584,atom_220_11).
second_bound_atom(bond4584,atom_220_12).
single_bond(bond4584).
non_stereo_bond(bond4584).
either_ring_or_chain_topology(bond4584).
unmarked(bond4584).
has_binding_with(atom_220_12,atom_220_13).
first_bound_atom(bond4585,atom_220_12).
second_bound_atom(bond4585,atom_220_13).
single_bond(bond4585).
non_stereo_bond(bond4585).
either_ring_or_chain_topology(bond4585).
unmarked(bond4585).
is_atom(atom_220_1).
atom_number(molecule220,atom_220_1,1).
atom_coordinate_x(atom_220_1,5.3175).
atom_coordinate_y(atom_220_1,-2.3002).
atom_coordinate_z(atom_220_1,0.0000).
atom_symbol(atom_220_1,c).
mass_difference(atom_220_1,0).
charge(atom_220_1,0).
atom_atom_mapping_number(atom_220_1,0).
is_atom(atom_220_2).
atom_number(molecule220,atom_220_2,2).
atom_coordinate_x(atom_220_2,3.9951).
atom_coordinate_y(atom_220_2,-2.3002).
atom_coordinate_z(atom_220_2,0.0000).
atom_symbol(atom_220_2,c).
mass_difference(atom_220_2,0).
charge(atom_220_2,0).
atom_atom_mapping_number(atom_220_2,0).
is_atom(atom_220_3).
atom_number(molecule220,atom_220_3,3).
atom_coordinate_x(atom_220_3,3.3246).
atom_coordinate_y(atom_220_3,-3.4550).
atom_coordinate_z(atom_220_3,0.0000).
atom_symbol(atom_220_3,c).
mass_difference(atom_220_3,0).
charge(atom_220_3,0).
atom_atom_mapping_number(atom_220_3,0).
is_atom(atom_220_4).
atom_number(molecule220,atom_220_4,4).
atom_coordinate_x(atom_220_4,1.9929).
atom_coordinate_y(atom_220_4,-3.4550).
atom_coordinate_z(atom_220_4,0.0000).
atom_symbol(atom_220_4,c).
mass_difference(atom_220_4,0).
charge(atom_220_4,0).
atom_atom_mapping_number(atom_220_4,0).
is_atom(atom_220_5).
atom_number(molecule220,atom_220_5,5).
atom_coordinate_x(atom_220_5,1.3317).
atom_coordinate_y(atom_220_5,-2.3002).
atom_coordinate_z(atom_220_5,0.0000).
atom_symbol(atom_220_5,c).
mass_difference(atom_220_5,0).
charge(atom_220_5,0).
atom_atom_mapping_number(atom_220_5,0).
is_atom(atom_220_6).
atom_number(molecule220,atom_220_6,6).
atom_coordinate_x(atom_220_6,1.9929).
atom_coordinate_y(atom_220_6,-1.1548).
atom_coordinate_z(atom_220_6,0.0000).
atom_symbol(atom_220_6,c).
mass_difference(atom_220_6,0).
charge(atom_220_6,0).
atom_atom_mapping_number(atom_220_6,0).
is_atom(atom_220_7).
atom_number(molecule220,atom_220_7,7).
atom_coordinate_x(atom_220_7,3.3246).
atom_coordinate_y(atom_220_7,-1.1548).
atom_coordinate_z(atom_220_7,0.0000).
atom_symbol(atom_220_7,c).
mass_difference(atom_220_7,0).
charge(atom_220_7,0).
atom_atom_mapping_number(atom_220_7,0).
is_atom(atom_220_8).
atom_number(molecule220,atom_220_8,8).
atom_coordinate_x(atom_220_8,0.0000).
atom_coordinate_y(atom_220_8,-2.3002).
atom_coordinate_z(atom_220_8,0.0000).
atom_symbol(atom_220_8,o).
mass_difference(atom_220_8,0).
charge(atom_220_8,0).
atom_atom_mapping_number(atom_220_8,0).
is_atom(atom_220_9).
atom_number(molecule220,atom_220_9,9).
atom_coordinate_x(atom_220_9,5.9880).
atom_coordinate_y(atom_220_9,-3.4550).
atom_coordinate_z(atom_220_9,0.0000).
atom_symbol(atom_220_9,o).
mass_difference(atom_220_9,0).
charge(atom_220_9,0).
atom_atom_mapping_number(atom_220_9,0).
is_atom(atom_220_10).
atom_number(molecule220,atom_220_10,10).
atom_coordinate_x(atom_220_10,5.9880).
atom_coordinate_y(atom_220_10,-1.1548).
atom_coordinate_z(atom_220_10,0.0000).
atom_symbol(atom_220_10,o).
mass_difference(atom_220_10,0).
charge(atom_220_10,0).
atom_atom_mapping_number(atom_220_10,0).
is_atom(atom_220_11).
atom_number(molecule220,atom_220_11,11).
atom_coordinate_x(atom_220_11,7.3197).
atom_coordinate_y(atom_220_11,-1.1548).
atom_coordinate_z(atom_220_11,0.0000).
atom_symbol(atom_220_11,c).
mass_difference(atom_220_11,0).
charge(atom_220_11,0).
atom_atom_mapping_number(atom_220_11,0).
is_atom(atom_220_12).
atom_number(molecule220,atom_220_12,12).
atom_coordinate_x(atom_220_12,7.9809).
atom_coordinate_y(atom_220_12,0.0000).
atom_coordinate_z(atom_220_12,0.0000).
atom_symbol(atom_220_12,c).
mass_difference(atom_220_12,0).
charge(atom_220_12,0).
atom_atom_mapping_number(atom_220_12,0).
is_atom(atom_220_13).
atom_number(molecule220,atom_220_13,13).
atom_coordinate_x(atom_220_13,9.3126).
atom_coordinate_y(atom_220_13,0.0000).
atom_coordinate_z(atom_220_13,0.0000).
atom_symbol(atom_220_13,c).
mass_difference(atom_220_13,0).
charge(atom_220_13,0).
atom_atom_mapping_number(atom_220_13,0).
dsstox_rid(molecule220,22527).
dsstox_cid(molecule220,2527).
dsstox_generic_sid(molecule220,22527).
% constdffd22dfe3429bac52586c3b8eaa0f0570119b4aa99c7f90760fb26c --> 220_NCTRER_v4b
dsstox_fileid(molecule220,constdffd22dfe3429bac52586c3b8eaa0f0570119b4aa99c7f90760fb26c).
structure_formula(molecule220,c10h12o3).
structure_molecularweight(molecule220,180.2005).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule220,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule220,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule220,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const13217d997c552a8dfd4f9d1bc003cb106a17c501cc2febe73e54adaa --> n-propyl 4-hydroxybenzoate
testsubstance_chemicalname(molecule220,const13217d997c552a8dfd4f9d1bc003cb106a17c501cc2febe73e54adaa).
% const7c0b279b368837665fbcade12c168d11d359f81c5d8608393ef082c0 --> 94-13-3
testsubstance_casrn(molecule220,const7c0b279b368837665fbcade12c168d11d359f81c5d8608393ef082c0).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule220,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constafaddea4b4cc01c3f0b2bbf74960d5b62b774adc5d82174adaedd8ef --> propyl 4-hydroxybenzoate
structure_chemicalname_iupac(molecule220,constafaddea4b4cc01c3f0b2bbf74960d5b62b774adc5d82174adaedd8ef).
% const9c9390cde267b1c8b403aae3fff0fe0c6f113bd8e3e23dbb2b8654f6 --> C(C1=CC=C(C=C1)O)(=O)OCCC
structure_smiles(molecule220,const9c9390cde267b1c8b403aae3fff0fe0c6f113bd8e3e23dbb2b8654f6).
% const9c9390cde267b1c8b403aae3fff0fe0c6f113bd8e3e23dbb2b8654f6 --> C(C1=CC=C(C=C1)O)(=O)OCCC
structure_parent_smiles(molecule220,const9c9390cde267b1c8b403aae3fff0fe0c6f113bd8e3e23dbb2b8654f6).
% const6cb129851a5fada6abac4dbf93989ecb2ad82f4a4afd8d2eb4ec1c66 --> InChI=1/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
structure_inchi(molecule220,const6cb129851a5fada6abac4dbf93989ecb2ad82f4a4afd8d2eb4ec1c66).
% consta0103343f6cd4f6e97596b801121666647df81032b0d4933e1b2a6cd --> QELSKZZBTMNZEB-UHFFFAOYAD
structure_inchikey(molecule220,consta0103343f6cd4f6e97596b801121666647df81032b0d4933e1b2a6cd).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule220,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule220,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule220,rat).
% const24049bc4544aa7fd03783cfad90a820f991af23b7db3e3d1c0c86ae5 --> Phenols Parabens
chemclass_erb(molecule220,const24049bc4544aa7fd03783cfad90a820f991af23b7db3e3d1c0c86ae5).
er_rba(molecule220,0.0006).
log_er_rba(molecule220,-3.22).
mean_er_rba_chemclass(molecule220,0.00088).
f1_ring(molecule220,1).
f2_aromaticring(molecule220,1).
f3_phenolicring(molecule220,1).
f4_heteroatom(molecule220,0).
f5_phenol3nphenyl(molecule220,0).
f6_otherkeyfeatures(molecule220,1).
logp(molecule220,2.98).
number_of_atoms(molecule221,12).
number_of_bonds(molecule221,12).
number_of_atom_lists(molecule221,0).
has_binding_with(atom_221_1,atom_221_2).
first_bound_atom(bond4586,atom_221_1).
second_bound_atom(bond4586,atom_221_2).
single_bond(bond4586).
non_stereo_bond(bond4586).
either_ring_or_chain_topology(bond4586).
unmarked(bond4586).
has_binding_with(atom_221_1,atom_221_9).
first_bound_atom(bond4587,atom_221_1).
second_bound_atom(bond4587,atom_221_9).
double_bond(bond4587).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4587).
either_ring_or_chain_topology(bond4587).
unmarked(bond4587).
has_binding_with(atom_221_1,atom_221_10).
first_bound_atom(bond4588,atom_221_1).
second_bound_atom(bond4588,atom_221_10).
single_bond(bond4588).
non_stereo_bond(bond4588).
either_ring_or_chain_topology(bond4588).
unmarked(bond4588).
has_binding_with(atom_221_2,atom_221_3).
first_bound_atom(bond4589,atom_221_2).
second_bound_atom(bond4589,atom_221_3).
double_bond(bond4589).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4589).
either_ring_or_chain_topology(bond4589).
unmarked(bond4589).
has_binding_with(atom_221_2,atom_221_7).
first_bound_atom(bond4590,atom_221_2).
second_bound_atom(bond4590,atom_221_7).
single_bond(bond4590).
non_stereo_bond(bond4590).
either_ring_or_chain_topology(bond4590).
unmarked(bond4590).
has_binding_with(atom_221_3,atom_221_4).
first_bound_atom(bond4591,atom_221_3).
second_bound_atom(bond4591,atom_221_4).
single_bond(bond4591).
non_stereo_bond(bond4591).
either_ring_or_chain_topology(bond4591).
unmarked(bond4591).
has_binding_with(atom_221_4,atom_221_5).
first_bound_atom(bond4592,atom_221_4).
second_bound_atom(bond4592,atom_221_5).
double_bond(bond4592).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4592).
either_ring_or_chain_topology(bond4592).
unmarked(bond4592).
has_binding_with(atom_221_5,atom_221_6).
first_bound_atom(bond4593,atom_221_5).
second_bound_atom(bond4593,atom_221_6).
single_bond(bond4593).
non_stereo_bond(bond4593).
either_ring_or_chain_topology(bond4593).
unmarked(bond4593).
has_binding_with(atom_221_5,atom_221_8).
first_bound_atom(bond4594,atom_221_5).
second_bound_atom(bond4594,atom_221_8).
single_bond(bond4594).
non_stereo_bond(bond4594).
either_ring_or_chain_topology(bond4594).
unmarked(bond4594).
has_binding_with(atom_221_6,atom_221_7).
first_bound_atom(bond4595,atom_221_6).
second_bound_atom(bond4595,atom_221_7).
double_bond(bond4595).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4595).
either_ring_or_chain_topology(bond4595).
unmarked(bond4595).
has_binding_with(atom_221_10,atom_221_11).
first_bound_atom(bond4596,atom_221_10).
second_bound_atom(bond4596,atom_221_11).
single_bond(bond4596).
non_stereo_bond(bond4596).
either_ring_or_chain_topology(bond4596).
unmarked(bond4596).
has_binding_with(atom_221_11,atom_221_12).
first_bound_atom(bond4597,atom_221_11).
second_bound_atom(bond4597,atom_221_12).
single_bond(bond4597).
non_stereo_bond(bond4597).
either_ring_or_chain_topology(bond4597).
unmarked(bond4597).
is_atom(atom_221_1).
atom_number(molecule221,atom_221_1,1).
atom_coordinate_x(atom_221_1,5.3199).
atom_coordinate_y(atom_221_1,-2.3050).
atom_coordinate_z(atom_221_1,0.0000).
atom_symbol(atom_221_1,c).
mass_difference(atom_221_1,0).
charge(atom_221_1,0).
atom_atom_mapping_number(atom_221_1,0).
is_atom(atom_221_2).
atom_number(molecule221,atom_221_2,2).
atom_coordinate_x(atom_221_2,3.9879).
atom_coordinate_y(atom_221_2,-2.3050).
atom_coordinate_z(atom_221_2,0.0000).
atom_symbol(atom_221_2,c).
mass_difference(atom_221_2,0).
charge(atom_221_2,0).
atom_atom_mapping_number(atom_221_2,0).
is_atom(atom_221_3).
atom_number(molecule221,atom_221_3,3).
atom_coordinate_x(atom_221_3,3.3259).
atom_coordinate_y(atom_221_3,-3.4535).
atom_coordinate_z(atom_221_3,0.0000).
atom_symbol(atom_221_3,c).
mass_difference(atom_221_3,0).
charge(atom_221_3,0).
atom_atom_mapping_number(atom_221_3,0).
is_atom(atom_221_4).
atom_number(molecule221,atom_221_4,4).
atom_coordinate_x(atom_221_4,1.9939).
atom_coordinate_y(atom_221_4,-3.4535).
atom_coordinate_z(atom_221_4,0.0000).
atom_symbol(atom_221_4,c).
mass_difference(atom_221_4,0).
charge(atom_221_4,0).
atom_atom_mapping_number(atom_221_4,0).
is_atom(atom_221_5).
atom_number(molecule221,atom_221_5,5).
atom_coordinate_x(atom_221_5,1.3320).
atom_coordinate_y(atom_221_5,-2.3050).
atom_coordinate_z(atom_221_5,0.0000).
atom_symbol(atom_221_5,c).
mass_difference(atom_221_5,0).
charge(atom_221_5,0).
atom_atom_mapping_number(atom_221_5,0).
is_atom(atom_221_6).
atom_number(molecule221,atom_221_6,6).
atom_coordinate_x(atom_221_6,1.9939).
atom_coordinate_y(atom_221_6,-1.1485).
atom_coordinate_z(atom_221_6,0.0000).
atom_symbol(atom_221_6,c).
mass_difference(atom_221_6,0).
charge(atom_221_6,0).
atom_atom_mapping_number(atom_221_6,0).
is_atom(atom_221_7).
atom_number(molecule221,atom_221_7,7).
atom_coordinate_x(atom_221_7,3.3259).
atom_coordinate_y(atom_221_7,-1.1485).
atom_coordinate_z(atom_221_7,0.0000).
atom_symbol(atom_221_7,c).
mass_difference(atom_221_7,0).
charge(atom_221_7,0).
atom_atom_mapping_number(atom_221_7,0).
is_atom(atom_221_8).
atom_number(molecule221,atom_221_8,8).
atom_coordinate_x(atom_221_8,0.0000).
atom_coordinate_y(atom_221_8,-2.3050).
atom_coordinate_z(atom_221_8,0.0000).
atom_symbol(atom_221_8,o).
mass_difference(atom_221_8,0).
charge(atom_221_8,0).
atom_atom_mapping_number(atom_221_8,0).
is_atom(atom_221_9).
atom_number(molecule221,atom_221_9,9).
atom_coordinate_x(atom_221_9,5.9818).
atom_coordinate_y(atom_221_9,-3.4535).
atom_coordinate_z(atom_221_9,0.0000).
atom_symbol(atom_221_9,o).
mass_difference(atom_221_9,0).
charge(atom_221_9,0).
atom_atom_mapping_number(atom_221_9,0).
is_atom(atom_221_10).
atom_number(molecule221,atom_221_10,10).
atom_coordinate_x(atom_221_10,5.9818).
atom_coordinate_y(atom_221_10,-1.1485).
atom_coordinate_z(atom_221_10,0.0000).
atom_symbol(atom_221_10,o).
mass_difference(atom_221_10,0).
charge(atom_221_10,0).
atom_atom_mapping_number(atom_221_10,0).
is_atom(atom_221_11).
atom_number(molecule221,atom_221_11,11).
atom_coordinate_x(atom_221_11,7.3138).
atom_coordinate_y(atom_221_11,-1.1485).
atom_coordinate_z(atom_221_11,0.0000).
atom_symbol(atom_221_11,c).
mass_difference(atom_221_11,0).
charge(atom_221_11,0).
atom_atom_mapping_number(atom_221_11,0).
is_atom(atom_221_12).
atom_number(molecule221,atom_221_12,12).
atom_coordinate_x(atom_221_12,7.9758).
atom_coordinate_y(atom_221_12,0.0000).
atom_coordinate_z(atom_221_12,0.0000).
atom_symbol(atom_221_12,c).
mass_difference(atom_221_12,0).
charge(atom_221_12,0).
atom_atom_mapping_number(atom_221_12,0).
dsstox_rid(molecule221,22528).
dsstox_cid(molecule221,2528).
dsstox_generic_sid(molecule221,22528).
% const6255fa0bed99e2e7cbfab13c14da6034e3e0c8ac14147f3a8f2fe08a --> 221_NCTRER_v4b
dsstox_fileid(molecule221,const6255fa0bed99e2e7cbfab13c14da6034e3e0c8ac14147f3a8f2fe08a).
structure_formula(molecule221,c9h10o3).
structure_molecularweight(molecule221,166.1739).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule221,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule221,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule221,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const31a1ad56572168d459e53679aec44b41bfcb5ae02258b0e0bc3e0f0a --> ethyl 4-hydroxybenzoate
testsubstance_chemicalname(molecule221,const31a1ad56572168d459e53679aec44b41bfcb5ae02258b0e0bc3e0f0a).
% const8de1d44e8ba3cedac16197b1eeb68c60281e957404ed8a76b0b4783e --> 120-47-8
testsubstance_casrn(molecule221,const8de1d44e8ba3cedac16197b1eeb68c60281e957404ed8a76b0b4783e).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule221,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const31a1ad56572168d459e53679aec44b41bfcb5ae02258b0e0bc3e0f0a --> ethyl 4-hydroxybenzoate
structure_chemicalname_iupac(molecule221,const31a1ad56572168d459e53679aec44b41bfcb5ae02258b0e0bc3e0f0a).
% const54e048648ad1e95a65e337e8b7e0a4d9ce0e85637a4c8a0420741f5f --> C(C1=CC=C(C=C1)O)(=O)OCC
structure_smiles(molecule221,const54e048648ad1e95a65e337e8b7e0a4d9ce0e85637a4c8a0420741f5f).
% const54e048648ad1e95a65e337e8b7e0a4d9ce0e85637a4c8a0420741f5f --> C(C1=CC=C(C=C1)O)(=O)OCC
structure_parent_smiles(molecule221,const54e048648ad1e95a65e337e8b7e0a4d9ce0e85637a4c8a0420741f5f).
% const5e389f3e06b41ee52a45b6a42b00e9143fcf1a7826b21ba3d3893906 --> InChI=1/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
structure_inchi(molecule221,const5e389f3e06b41ee52a45b6a42b00e9143fcf1a7826b21ba3d3893906).
% const265961fbddb3e78f50af284a6493a15e9314712aa959caa428285fdf --> NUVBSKCKDOMJSU-UHFFFAOYAQ
structure_inchikey(molecule221,const265961fbddb3e78f50af284a6493a15e9314712aa959caa428285fdf).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule221,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule221,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule221,rat).
% const24049bc4544aa7fd03783cfad90a820f991af23b7db3e3d1c0c86ae5 --> Phenols Parabens
chemclass_erb(molecule221,const24049bc4544aa7fd03783cfad90a820f991af23b7db3e3d1c0c86ae5).
er_rba(molecule221,0.0006).
log_er_rba(molecule221,-3.22).
mean_er_rba_chemclass(molecule221,0.00088).
f1_ring(molecule221,1).
f2_aromaticring(molecule221,1).
f3_phenolicring(molecule221,1).
f4_heteroatom(molecule221,0).
f5_phenol3nphenyl(molecule221,0).
f6_otherkeyfeatures(molecule221,1).
logp(molecule221,2.49).
number_of_atoms(molecule222,11).
number_of_bonds(molecule222,11).
number_of_atom_lists(molecule222,0).
has_binding_with(atom_222_1,atom_222_2).
first_bound_atom(bond4598,atom_222_1).
second_bound_atom(bond4598,atom_222_2).
single_bond(bond4598).
non_stereo_bond(bond4598).
either_ring_or_chain_topology(bond4598).
unmarked(bond4598).
has_binding_with(atom_222_1,atom_222_9).
first_bound_atom(bond4599,atom_222_1).
second_bound_atom(bond4599,atom_222_9).
double_bond(bond4599).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4599).
either_ring_or_chain_topology(bond4599).
unmarked(bond4599).
has_binding_with(atom_222_1,atom_222_10).
first_bound_atom(bond4600,atom_222_1).
second_bound_atom(bond4600,atom_222_10).
single_bond(bond4600).
non_stereo_bond(bond4600).
either_ring_or_chain_topology(bond4600).
unmarked(bond4600).
has_binding_with(atom_222_2,atom_222_3).
first_bound_atom(bond4601,atom_222_2).
second_bound_atom(bond4601,atom_222_3).
double_bond(bond4601).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4601).
either_ring_or_chain_topology(bond4601).
unmarked(bond4601).
has_binding_with(atom_222_2,atom_222_7).
first_bound_atom(bond4602,atom_222_2).
second_bound_atom(bond4602,atom_222_7).
single_bond(bond4602).
non_stereo_bond(bond4602).
either_ring_or_chain_topology(bond4602).
unmarked(bond4602).
has_binding_with(atom_222_3,atom_222_4).
first_bound_atom(bond4603,atom_222_3).
second_bound_atom(bond4603,atom_222_4).
single_bond(bond4603).
non_stereo_bond(bond4603).
either_ring_or_chain_topology(bond4603).
unmarked(bond4603).
has_binding_with(atom_222_4,atom_222_5).
first_bound_atom(bond4604,atom_222_4).
second_bound_atom(bond4604,atom_222_5).
double_bond(bond4604).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4604).
either_ring_or_chain_topology(bond4604).
unmarked(bond4604).
has_binding_with(atom_222_5,atom_222_6).
first_bound_atom(bond4605,atom_222_5).
second_bound_atom(bond4605,atom_222_6).
single_bond(bond4605).
non_stereo_bond(bond4605).
either_ring_or_chain_topology(bond4605).
unmarked(bond4605).
has_binding_with(atom_222_5,atom_222_8).
first_bound_atom(bond4606,atom_222_5).
second_bound_atom(bond4606,atom_222_8).
single_bond(bond4606).
non_stereo_bond(bond4606).
either_ring_or_chain_topology(bond4606).
unmarked(bond4606).
has_binding_with(atom_222_6,atom_222_7).
first_bound_atom(bond4607,atom_222_6).
second_bound_atom(bond4607,atom_222_7).
double_bond(bond4607).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4607).
either_ring_or_chain_topology(bond4607).
unmarked(bond4607).
has_binding_with(atom_222_10,atom_222_11).
first_bound_atom(bond4608,atom_222_10).
second_bound_atom(bond4608,atom_222_11).
single_bond(bond4608).
non_stereo_bond(bond4608).
either_ring_or_chain_topology(bond4608).
unmarked(bond4608).
is_atom(atom_222_1).
atom_number(molecule222,atom_222_1,1).
atom_coordinate_x(atom_222_1,5.3194).
atom_coordinate_y(atom_222_1,-2.3037).
atom_coordinate_z(atom_222_1,0.0000).
atom_symbol(atom_222_1,c).
mass_difference(atom_222_1,0).
charge(atom_222_1,0).
atom_atom_mapping_number(atom_222_1,0).
is_atom(atom_222_2).
atom_number(molecule222,atom_222_2,2).
atom_coordinate_x(atom_222_2,3.9910).
atom_coordinate_y(atom_222_2,-2.3037).
atom_coordinate_z(atom_222_2,0.0000).
atom_symbol(atom_222_2,c).
mass_difference(atom_222_2,0).
charge(atom_222_2,0).
atom_atom_mapping_number(atom_222_2,0).
is_atom(atom_222_3).
atom_number(molecule222,atom_222_3,3).
atom_coordinate_x(atom_222_3,3.3269).
atom_coordinate_y(atom_222_3,-3.4525).
atom_coordinate_z(atom_222_3,0.0000).
atom_symbol(atom_222_3,c).
mass_difference(atom_222_3,0).
charge(atom_222_3,0).
atom_atom_mapping_number(atom_222_3,0).
is_atom(atom_222_4).
atom_number(molecule222,atom_222_4,4).
atom_coordinate_x(atom_222_4,1.9925).
atom_coordinate_y(atom_222_4,-3.4525).
atom_coordinate_z(atom_222_4,0.0000).
atom_symbol(atom_222_4,c).
mass_difference(atom_222_4,0).
charge(atom_222_4,0).
atom_atom_mapping_number(atom_222_4,0).
is_atom(atom_222_5).
atom_number(molecule222,atom_222_5,5).
atom_coordinate_x(atom_222_5,1.3283).
atom_coordinate_y(atom_222_5,-2.3037).
atom_coordinate_z(atom_222_5,0.0000).
atom_symbol(atom_222_5,c).
mass_difference(atom_222_5,0).
charge(atom_222_5,0).
atom_atom_mapping_number(atom_222_5,0).
is_atom(atom_222_6).
atom_number(molecule222,atom_222_6,6).
atom_coordinate_x(atom_222_6,1.9925).
atom_coordinate_y(atom_222_6,-1.1488).
atom_coordinate_z(atom_222_6,0.0000).
atom_symbol(atom_222_6,c).
mass_difference(atom_222_6,0).
charge(atom_222_6,0).
atom_atom_mapping_number(atom_222_6,0).
is_atom(atom_222_7).
atom_number(molecule222,atom_222_7,7).
atom_coordinate_x(atom_222_7,3.3269).
atom_coordinate_y(atom_222_7,-1.1488).
atom_coordinate_z(atom_222_7,0.0000).
atom_symbol(atom_222_7,c).
mass_difference(atom_222_7,0).
charge(atom_222_7,0).
atom_atom_mapping_number(atom_222_7,0).
is_atom(atom_222_8).
atom_number(molecule222,atom_222_8,8).
atom_coordinate_x(atom_222_8,0.0000).
atom_coordinate_y(atom_222_8,-2.3037).
atom_coordinate_z(atom_222_8,0.0000).
atom_symbol(atom_222_8,o).
mass_difference(atom_222_8,0).
charge(atom_222_8,0).
atom_atom_mapping_number(atom_222_8,0).
is_atom(atom_222_9).
atom_number(molecule222,atom_222_9,9).
atom_coordinate_x(atom_222_9,5.9835).
atom_coordinate_y(atom_222_9,-3.4525).
atom_coordinate_z(atom_222_9,0.0000).
atom_symbol(atom_222_9,o).
mass_difference(atom_222_9,0).
charge(atom_222_9,0).
atom_atom_mapping_number(atom_222_9,0).
is_atom(atom_222_10).
atom_number(molecule222,atom_222_10,10).
atom_coordinate_x(atom_222_10,5.9835).
atom_coordinate_y(atom_222_10,-1.1488).
atom_coordinate_z(atom_222_10,0.0000).
atom_symbol(atom_222_10,o).
mass_difference(atom_222_10,0).
charge(atom_222_10,0).
atom_atom_mapping_number(atom_222_10,0).
is_atom(atom_222_11).
atom_number(molecule222,atom_222_11,11).
atom_coordinate_x(atom_222_11,5.3194).
atom_coordinate_y(atom_222_11,0.0000).
atom_coordinate_z(atom_222_11,0.0000).
atom_symbol(atom_222_11,c).
mass_difference(atom_222_11,0).
charge(atom_222_11,0).
atom_atom_mapping_number(atom_222_11,0).
dsstox_rid(molecule222,22529).
dsstox_cid(molecule222,2529).
dsstox_generic_sid(molecule222,22529).
% const0e9be3064547e266a3977e1f7710bc0c32a4544832875242ad73cc24 --> 222_NCTRER_v4b
dsstox_fileid(molecule222,const0e9be3064547e266a3977e1f7710bc0c32a4544832875242ad73cc24).
structure_formula(molecule222,c8h8o3).
structure_molecularweight(molecule222,152.1473).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule222,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule222,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule222,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const909907d123938abb854ae7e94e560dd324de174793f1bf245fcae17c --> methyl 4-hydroxybenzoate
testsubstance_chemicalname(molecule222,const909907d123938abb854ae7e94e560dd324de174793f1bf245fcae17c).
% const2ecbce92b3939c14dc3f33443b5c3c815af108504bb14f58e804231f --> 99-76-3
testsubstance_casrn(molecule222,const2ecbce92b3939c14dc3f33443b5c3c815af108504bb14f58e804231f).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule222,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const909907d123938abb854ae7e94e560dd324de174793f1bf245fcae17c --> methyl 4-hydroxybenzoate
structure_chemicalname_iupac(molecule222,const909907d123938abb854ae7e94e560dd324de174793f1bf245fcae17c).
% constf9843ad40389200f13d292ea2ffa56cb7eb48a32e52862c5f5c59b06 --> C(C1=CC=C(C=C1)O)(=O)OC
structure_smiles(molecule222,constf9843ad40389200f13d292ea2ffa56cb7eb48a32e52862c5f5c59b06).
% constf9843ad40389200f13d292ea2ffa56cb7eb48a32e52862c5f5c59b06 --> C(C1=CC=C(C=C1)O)(=O)OC
structure_parent_smiles(molecule222,constf9843ad40389200f13d292ea2ffa56cb7eb48a32e52862c5f5c59b06).
% const1d494d3b8b13e0a4bcdb037b3d0a688d47f294a19e63f61dd9b94cb2 --> InChI=1/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
structure_inchi(molecule222,const1d494d3b8b13e0a4bcdb037b3d0a688d47f294a19e63f61dd9b94cb2).
% const8e106a7b4e313841231e0b77e2d50f16556d3cd5a3db18f4ce681fd0 --> LXCFILQKKLGQFO-UHFFFAOYAH
structure_inchikey(molecule222,const8e106a7b4e313841231e0b77e2d50f16556d3cd5a3db18f4ce681fd0).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule222,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule222,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule222,rat).
% const24049bc4544aa7fd03783cfad90a820f991af23b7db3e3d1c0c86ae5 --> Phenols Parabens
chemclass_erb(molecule222,const24049bc4544aa7fd03783cfad90a820f991af23b7db3e3d1c0c86ae5).
er_rba(molecule222,0.00036).
log_er_rba(molecule222,-3.44).
mean_er_rba_chemclass(molecule222,0.00088).
f1_ring(molecule222,1).
f2_aromaticring(molecule222,1).
f3_phenolicring(molecule222,1).
f4_heteroatom(molecule222,0).
f5_phenol3nphenyl(molecule222,0).
f6_otherkeyfeatures(molecule222,1).
logp(molecule222,2).
number_of_atoms(molecule223,21).
number_of_bonds(molecule223,23).
number_of_atom_lists(molecule223,0).
has_binding_with(atom_223_1,atom_223_2).
first_bound_atom(bond4609,atom_223_1).
second_bound_atom(bond4609,atom_223_2).
single_bond(bond4609).
non_stereo_bond(bond4609).
either_ring_or_chain_topology(bond4609).
unmarked(bond4609).
has_binding_with(atom_223_1,atom_223_13).
first_bound_atom(bond4610,atom_223_1).
second_bound_atom(bond4610,atom_223_13).
single_bond(bond4610).
non_stereo_bond(bond4610).
either_ring_or_chain_topology(bond4610).
unmarked(bond4610).
has_binding_with(atom_223_1,atom_223_21).
first_bound_atom(bond4611,atom_223_1).
second_bound_atom(bond4611,atom_223_21).
double_bond(bond4611).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4611).
either_ring_or_chain_topology(bond4611).
unmarked(bond4611).
has_binding_with(atom_223_2,atom_223_3).
first_bound_atom(bond4612,atom_223_2).
second_bound_atom(bond4612,atom_223_3).
single_bond(bond4612).
non_stereo_bond(bond4612).
either_ring_or_chain_topology(bond4612).
unmarked(bond4612).
has_binding_with(atom_223_2,atom_223_7).
first_bound_atom(bond4613,atom_223_2).
second_bound_atom(bond4613,atom_223_7).
double_bond(bond4613).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4613).
either_ring_or_chain_topology(bond4613).
unmarked(bond4613).
has_binding_with(atom_223_3,atom_223_4).
first_bound_atom(bond4614,atom_223_3).
second_bound_atom(bond4614,atom_223_4).
double_bond(bond4614).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4614).
either_ring_or_chain_topology(bond4614).
unmarked(bond4614).
has_binding_with(atom_223_3,atom_223_11).
first_bound_atom(bond4615,atom_223_3).
second_bound_atom(bond4615,atom_223_11).
single_bond(bond4615).
non_stereo_bond(bond4615).
either_ring_or_chain_topology(bond4615).
unmarked(bond4615).
has_binding_with(atom_223_4,atom_223_5).
first_bound_atom(bond4616,atom_223_4).
second_bound_atom(bond4616,atom_223_5).
single_bond(bond4616).
non_stereo_bond(bond4616).
either_ring_or_chain_topology(bond4616).
unmarked(bond4616).
has_binding_with(atom_223_5,atom_223_6).
first_bound_atom(bond4617,atom_223_5).
second_bound_atom(bond4617,atom_223_6).
double_bond(bond4617).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4617).
either_ring_or_chain_topology(bond4617).
unmarked(bond4617).
has_binding_with(atom_223_5,atom_223_9).
first_bound_atom(bond4618,atom_223_5).
second_bound_atom(bond4618,atom_223_9).
single_bond(bond4618).
non_stereo_bond(bond4618).
either_ring_or_chain_topology(bond4618).
unmarked(bond4618).
has_binding_with(atom_223_6,atom_223_7).
first_bound_atom(bond4619,atom_223_6).
second_bound_atom(bond4619,atom_223_7).
single_bond(bond4619).
non_stereo_bond(bond4619).
either_ring_or_chain_topology(bond4619).
unmarked(bond4619).
has_binding_with(atom_223_7,atom_223_8).
first_bound_atom(bond4620,atom_223_7).
second_bound_atom(bond4620,atom_223_8).
single_bond(bond4620).
non_stereo_bond(bond4620).
either_ring_or_chain_topology(bond4620).
unmarked(bond4620).
has_binding_with(atom_223_9,atom_223_10).
first_bound_atom(bond4621,atom_223_9).
second_bound_atom(bond4621,atom_223_10).
single_bond(bond4621).
non_stereo_bond(bond4621).
either_ring_or_chain_topology(bond4621).
unmarked(bond4621).
has_binding_with(atom_223_11,atom_223_12).
first_bound_atom(bond4622,atom_223_11).
second_bound_atom(bond4622,atom_223_12).
single_bond(bond4622).
non_stereo_bond(bond4622).
either_ring_or_chain_topology(bond4622).
unmarked(bond4622).
has_binding_with(atom_223_12,atom_223_13).
first_bound_atom(bond4623,atom_223_12).
second_bound_atom(bond4623,atom_223_13).
double_bond(bond4623).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4623).
either_ring_or_chain_topology(bond4623).
unmarked(bond4623).
has_binding_with(atom_223_13,atom_223_14).
first_bound_atom(bond4624,atom_223_13).
second_bound_atom(bond4624,atom_223_14).
single_bond(bond4624).
non_stereo_bond(bond4624).
either_ring_or_chain_topology(bond4624).
unmarked(bond4624).
has_binding_with(atom_223_14,atom_223_15).
first_bound_atom(bond4625,atom_223_14).
second_bound_atom(bond4625,atom_223_15).
single_bond(bond4625).
non_stereo_bond(bond4625).
either_ring_or_chain_topology(bond4625).
unmarked(bond4625).
has_binding_with(atom_223_14,atom_223_19).
first_bound_atom(bond4626,atom_223_14).
second_bound_atom(bond4626,atom_223_19).
double_bond(bond4626).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4626).
either_ring_or_chain_topology(bond4626).
unmarked(bond4626).
has_binding_with(atom_223_15,atom_223_16).
first_bound_atom(bond4627,atom_223_15).
second_bound_atom(bond4627,atom_223_16).
double_bond(bond4627).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4627).
either_ring_or_chain_topology(bond4627).
unmarked(bond4627).
has_binding_with(atom_223_16,atom_223_17).
first_bound_atom(bond4628,atom_223_16).
second_bound_atom(bond4628,atom_223_17).
single_bond(bond4628).
non_stereo_bond(bond4628).
either_ring_or_chain_topology(bond4628).
unmarked(bond4628).
has_binding_with(atom_223_17,atom_223_18).
first_bound_atom(bond4629,atom_223_17).
second_bound_atom(bond4629,atom_223_18).
double_bond(bond4629).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4629).
either_ring_or_chain_topology(bond4629).
unmarked(bond4629).
has_binding_with(atom_223_17,atom_223_20).
first_bound_atom(bond4630,atom_223_17).
second_bound_atom(bond4630,atom_223_20).
single_bond(bond4630).
non_stereo_bond(bond4630).
either_ring_or_chain_topology(bond4630).
unmarked(bond4630).
has_binding_with(atom_223_18,atom_223_19).
first_bound_atom(bond4631,atom_223_18).
second_bound_atom(bond4631,atom_223_19).
single_bond(bond4631).
non_stereo_bond(bond4631).
either_ring_or_chain_topology(bond4631).
unmarked(bond4631).
is_atom(atom_223_1).
atom_number(molecule223,atom_223_1,1).
atom_coordinate_x(atom_223_1,5.9830).
atom_coordinate_y(atom_223_1,-2.3094).
atom_coordinate_z(atom_223_1,0.0000).
atom_symbol(atom_223_1,c).
mass_difference(atom_223_1,0).
charge(atom_223_1,0).
atom_atom_mapping_number(atom_223_1,0).
is_atom(atom_223_2).
atom_number(molecule223,atom_223_2,2).
atom_coordinate_x(atom_223_2,4.6548).
atom_coordinate_y(atom_223_2,-2.3094).
atom_coordinate_z(atom_223_2,0.0000).
atom_symbol(atom_223_2,c).
mass_difference(atom_223_2,0).
charge(atom_223_2,0).
atom_atom_mapping_number(atom_223_2,0).
is_atom(atom_223_3).
atom_number(molecule223,atom_223_3,3).
atom_coordinate_x(atom_223_3,3.9847).
atom_coordinate_y(atom_223_3,-3.4582).
atom_coordinate_z(atom_223_3,0.0000).
atom_symbol(atom_223_3,c).
mass_difference(atom_223_3,0).
charge(atom_223_3,0).
atom_atom_mapping_number(atom_223_3,0).
is_atom(atom_223_4).
atom_number(molecule223,atom_223_4,4).
atom_coordinate_x(atom_223_4,2.6564).
atom_coordinate_y(atom_223_4,-3.4582).
atom_coordinate_z(atom_223_4,0.0000).
atom_symbol(atom_223_4,c).
mass_difference(atom_223_4,0).
charge(atom_223_4,0).
atom_atom_mapping_number(atom_223_4,0).
is_atom(atom_223_5).
atom_number(molecule223,atom_223_5,5).
atom_coordinate_x(atom_223_5,1.9983).
atom_coordinate_y(atom_223_5,-2.3094).
atom_coordinate_z(atom_223_5,0.0000).
atom_symbol(atom_223_5,c).
mass_difference(atom_223_5,0).
charge(atom_223_5,0).
atom_atom_mapping_number(atom_223_5,0).
is_atom(atom_223_6).
atom_number(molecule223,atom_223_6,6).
atom_coordinate_x(atom_223_6,2.6564).
atom_coordinate_y(atom_223_6,-1.1487).
atom_coordinate_z(atom_223_6,0.0000).
atom_symbol(atom_223_6,c).
mass_difference(atom_223_6,0).
charge(atom_223_6,0).
atom_atom_mapping_number(atom_223_6,0).
is_atom(atom_223_7).
atom_number(molecule223,atom_223_7,7).
atom_coordinate_x(atom_223_7,3.9847).
atom_coordinate_y(atom_223_7,-1.1487).
atom_coordinate_z(atom_223_7,0.0000).
atom_symbol(atom_223_7,c).
mass_difference(atom_223_7,0).
charge(atom_223_7,0).
atom_atom_mapping_number(atom_223_7,0).
is_atom(atom_223_8).
atom_number(molecule223,atom_223_8,8).
atom_coordinate_x(atom_223_8,4.6548).
atom_coordinate_y(atom_223_8,0.0000).
atom_coordinate_z(atom_223_8,0.0000).
atom_symbol(atom_223_8,o).
mass_difference(atom_223_8,0).
charge(atom_223_8,0).
atom_atom_mapping_number(atom_223_8,0).
is_atom(atom_223_9).
atom_number(molecule223,atom_223_9,9).
atom_coordinate_x(atom_223_9,0.6701).
atom_coordinate_y(atom_223_9,-2.3094).
atom_coordinate_z(atom_223_9,0.0000).
atom_symbol(atom_223_9,o).
mass_difference(atom_223_9,0).
charge(atom_223_9,0).
atom_atom_mapping_number(atom_223_9,0).
is_atom(atom_223_10).
atom_number(molecule223,atom_223_10,10).
atom_coordinate_x(atom_223_10,0.0000).
atom_coordinate_y(atom_223_10,-1.1487).
atom_coordinate_z(atom_223_10,0.0000).
atom_symbol(atom_223_10,c).
mass_difference(atom_223_10,0).
charge(atom_223_10,0).
atom_atom_mapping_number(atom_223_10,0).
is_atom(atom_223_11).
atom_number(molecule223,atom_223_11,11).
atom_coordinate_x(atom_223_11,4.6548).
atom_coordinate_y(atom_223_11,-4.6069).
atom_coordinate_z(atom_223_11,0.0000).
atom_symbol(atom_223_11,o).
mass_difference(atom_223_11,0).
charge(atom_223_11,0).
atom_atom_mapping_number(atom_223_11,0).
is_atom(atom_223_12).
atom_number(molecule223,atom_223_12,12).
atom_coordinate_x(atom_223_12,5.9830).
atom_coordinate_y(atom_223_12,-4.6069).
atom_coordinate_z(atom_223_12,0.0000).
atom_symbol(atom_223_12,c).
mass_difference(atom_223_12,0).
charge(atom_223_12,0).
atom_atom_mapping_number(atom_223_12,0).
is_atom(atom_223_13).
atom_number(molecule223,atom_223_13,13).
atom_coordinate_x(atom_223_13,6.6531).
atom_coordinate_y(atom_223_13,-3.4582).
atom_coordinate_z(atom_223_13,0.0000).
atom_symbol(atom_223_13,c).
mass_difference(atom_223_13,0).
charge(atom_223_13,0).
atom_atom_mapping_number(atom_223_13,0).
is_atom(atom_223_14).
atom_number(molecule223,atom_223_14,14).
atom_coordinate_x(atom_223_14,7.9813).
atom_coordinate_y(atom_223_14,-3.4582).
atom_coordinate_z(atom_223_14,0.0000).
atom_symbol(atom_223_14,c).
mass_difference(atom_223_14,0).
charge(atom_223_14,0).
atom_atom_mapping_number(atom_223_14,0).
is_atom(atom_223_15).
atom_number(molecule223,atom_223_15,15).
atom_coordinate_x(atom_223_15,8.6394).
atom_coordinate_y(atom_223_15,-2.3094).
atom_coordinate_z(atom_223_15,0.0000).
atom_symbol(atom_223_15,c).
mass_difference(atom_223_15,0).
charge(atom_223_15,0).
atom_atom_mapping_number(atom_223_15,0).
is_atom(atom_223_16).
atom_number(molecule223,atom_223_16,16).
atom_coordinate_x(atom_223_16,9.9677).
atom_coordinate_y(atom_223_16,-2.3094).
atom_coordinate_z(atom_223_16,0.0000).
atom_symbol(atom_223_16,c).
mass_difference(atom_223_16,0).
charge(atom_223_16,0).
atom_atom_mapping_number(atom_223_16,0).
is_atom(atom_223_17).
atom_number(molecule223,atom_223_17,17).
atom_coordinate_x(atom_223_17,10.6378).
atom_coordinate_y(atom_223_17,-3.4582).
atom_coordinate_z(atom_223_17,0.0000).
atom_symbol(atom_223_17,c).
mass_difference(atom_223_17,0).
charge(atom_223_17,0).
atom_atom_mapping_number(atom_223_17,0).
is_atom(atom_223_18).
atom_number(molecule223,atom_223_18,18).
atom_coordinate_x(atom_223_18,9.9677).
atom_coordinate_y(atom_223_18,-4.6069).
atom_coordinate_z(atom_223_18,0.0000).
atom_symbol(atom_223_18,c).
mass_difference(atom_223_18,0).
charge(atom_223_18,0).
atom_atom_mapping_number(atom_223_18,0).
is_atom(atom_223_19).
atom_number(molecule223,atom_223_19,19).
atom_coordinate_x(atom_223_19,8.6394).
atom_coordinate_y(atom_223_19,-4.6069).
atom_coordinate_z(atom_223_19,0.0000).
atom_symbol(atom_223_19,c).
mass_difference(atom_223_19,0).
charge(atom_223_19,0).
atom_atom_mapping_number(atom_223_19,0).
is_atom(atom_223_20).
atom_number(molecule223,atom_223_20,20).
atom_coordinate_x(atom_223_20,11.9660).
atom_coordinate_y(atom_223_20,-3.4582).
atom_coordinate_z(atom_223_20,0.0000).
atom_symbol(atom_223_20,o).
mass_difference(atom_223_20,0).
charge(atom_223_20,0).
atom_atom_mapping_number(atom_223_20,0).
is_atom(atom_223_21).
atom_number(molecule223,atom_223_21,21).
atom_coordinate_x(atom_223_21,6.6531).
atom_coordinate_y(atom_223_21,-1.1487).
atom_coordinate_z(atom_223_21,0.0000).
atom_symbol(atom_223_21,o).
mass_difference(atom_223_21,0).
charge(atom_223_21,0).
atom_atom_mapping_number(atom_223_21,0).
dsstox_rid(molecule223,22530).
dsstox_cid(molecule223,2530).
dsstox_generic_sid(molecule223,22530).
% const74fe73a40d8b58a6e4b2879c912d8e97d18c3f6eac8552e2cd40f3e0 --> 223_NCTRER_v4b
dsstox_fileid(molecule223,const74fe73a40d8b58a6e4b2879c912d8e97d18c3f6eac8552e2cd40f3e0).
structure_formula(molecule223,c16h12o5).
structure_molecularweight(molecule223,284.2678).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule223,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule223,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule223,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule223,prunetin).
% constea8b282aaa8e4f1780422d05a2d15f7ad6f27c132f977eeceef0a66f --> 552-59-0
testsubstance_casrn(molecule223,constea8b282aaa8e4f1780422d05a2d15f7ad6f27c132f977eeceef0a66f).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule223,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const52b2ba25f5a867beed65870987f4d163e2e44e730ed9b937d533116f --> 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one
structure_chemicalname_iupac(molecule223,const52b2ba25f5a867beed65870987f4d163e2e44e730ed9b937d533116f).
% const7af9229be59dc870b12e3fea0d5dd6373831245723725f87d80e8e00 --> C1(C2C(=CC(=CC=2O)OC)OC=C1C3C=CC(=CC=3)O)=O
structure_smiles(molecule223,const7af9229be59dc870b12e3fea0d5dd6373831245723725f87d80e8e00).
% const7af9229be59dc870b12e3fea0d5dd6373831245723725f87d80e8e00 --> C1(C2C(=CC(=CC=2O)OC)OC=C1C3C=CC(=CC=3)O)=O
structure_parent_smiles(molecule223,const7af9229be59dc870b12e3fea0d5dd6373831245723725f87d80e8e00).
% const7d45f53714e5f1ec0defe8b4029b46ddc5be99d4aa4445babeed9531 --> InChI=1/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
structure_inchi(molecule223,const7d45f53714e5f1ec0defe8b4029b46ddc5be99d4aa4445babeed9531).
% const665ce78f410de2ffeec628cfcb27d69f867650f6624394d76810738f --> KQMVAGISDHMXJJ-UHFFFAOYAR
structure_inchikey(molecule223,const665ce78f410de2ffeec628cfcb27d69f867650f6624394d76810738f).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule223,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule223,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule223,rat).
% const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426 --> Phytoestrogens Isoflavones
chemclass_erb(molecule223,const9c2fe008dca7d891ab5d627f00eafd0ae2ab3461988854e40b556426).
er_rba(molecule223,0.00181).
log_er_rba(molecule223,-2.74).
mean_er_rba_chemclass(molecule223,0.019).
f1_ring(molecule223,1).
f2_aromaticring(molecule223,1).
f3_phenolicring(molecule223,1).
f4_heteroatom(molecule223,0).
f5_phenol3nphenyl(molecule223,1).
f6_otherkeyfeatures(molecule223,0).
logp(molecule223,3.41).
number_of_atoms(molecule224,16).
number_of_bonds(molecule224,17).
number_of_atom_lists(molecule224,0).
has_binding_with(atom_224_1,atom_224_2).
first_bound_atom(bond4632,atom_224_1).
second_bound_atom(bond4632,atom_224_2).
single_bond(bond4632).
non_stereo_bond(bond4632).
either_ring_or_chain_topology(bond4632).
unmarked(bond4632).
has_binding_with(atom_224_1,atom_224_3).
first_bound_atom(bond4633,atom_224_1).
second_bound_atom(bond4633,atom_224_3).
double_bond(bond4633).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4633).
either_ring_or_chain_topology(bond4633).
unmarked(bond4633).
has_binding_with(atom_224_2,atom_224_4).
first_bound_atom(bond4634,atom_224_2).
second_bound_atom(bond4634,atom_224_4).
double_bond(bond4634).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4634).
either_ring_or_chain_topology(bond4634).
unmarked(bond4634).
has_binding_with(atom_224_2,atom_224_5).
first_bound_atom(bond4635,atom_224_2).
second_bound_atom(bond4635,atom_224_5).
single_bond(bond4635).
non_stereo_bond(bond4635).
either_ring_or_chain_topology(bond4635).
unmarked(bond4635).
has_binding_with(atom_224_3,atom_224_6).
first_bound_atom(bond4636,atom_224_3).
second_bound_atom(bond4636,atom_224_6).
single_bond(bond4636).
non_stereo_bond(bond4636).
either_ring_or_chain_topology(bond4636).
unmarked(bond4636).
has_binding_with(atom_224_5,atom_224_7).
first_bound_atom(bond4637,atom_224_5).
second_bound_atom(bond4637,atom_224_7).
double_bond(bond4637).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4637).
either_ring_or_chain_topology(bond4637).
unmarked(bond4637).
has_binding_with(atom_224_5,atom_224_8).
first_bound_atom(bond4638,atom_224_5).
second_bound_atom(bond4638,atom_224_8).
single_bond(bond4638).
non_stereo_bond(bond4638).
either_ring_or_chain_topology(bond4638).
unmarked(bond4638).
has_binding_with(atom_224_6,atom_224_9).
first_bound_atom(bond4639,atom_224_6).
second_bound_atom(bond4639,atom_224_9).
single_bond(bond4639).
non_stereo_bond(bond4639).
either_ring_or_chain_topology(bond4639).
unmarked(bond4639).
has_binding_with(atom_224_6,atom_224_10).
first_bound_atom(bond4640,atom_224_6).
second_bound_atom(bond4640,atom_224_10).
double_bond(bond4640).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4640).
either_ring_or_chain_topology(bond4640).
unmarked(bond4640).
has_binding_with(atom_224_7,atom_224_12).
first_bound_atom(bond4641,atom_224_7).
second_bound_atom(bond4641,atom_224_12).
single_bond(bond4641).
non_stereo_bond(bond4641).
either_ring_or_chain_topology(bond4641).
unmarked(bond4641).
has_binding_with(atom_224_8,atom_224_11).
first_bound_atom(bond4642,atom_224_8).
second_bound_atom(bond4642,atom_224_11).
double_bond(bond4642).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4642).
either_ring_or_chain_topology(bond4642).
unmarked(bond4642).
has_binding_with(atom_224_9,atom_224_14).
first_bound_atom(bond4643,atom_224_9).
second_bound_atom(bond4643,atom_224_14).
double_bond(bond4643).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4643).
either_ring_or_chain_topology(bond4643).
unmarked(bond4643).
has_binding_with(atom_224_10,atom_224_13).
first_bound_atom(bond4644,atom_224_10).
second_bound_atom(bond4644,atom_224_13).
single_bond(bond4644).
non_stereo_bond(bond4644).
either_ring_or_chain_topology(bond4644).
unmarked(bond4644).
has_binding_with(atom_224_11,atom_224_15).
first_bound_atom(bond4645,atom_224_11).
second_bound_atom(bond4645,atom_224_15).
single_bond(bond4645).
non_stereo_bond(bond4645).
either_ring_or_chain_topology(bond4645).
unmarked(bond4645).
has_binding_with(atom_224_12,atom_224_15).
first_bound_atom(bond4646,atom_224_12).
second_bound_atom(bond4646,atom_224_15).
double_bond(bond4646).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4646).
either_ring_or_chain_topology(bond4646).
unmarked(bond4646).
has_binding_with(atom_224_13,atom_224_16).
first_bound_atom(bond4647,atom_224_13).
second_bound_atom(bond4647,atom_224_16).
double_bond(bond4647).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4647).
either_ring_or_chain_topology(bond4647).
unmarked(bond4647).
has_binding_with(atom_224_14,atom_224_16).
first_bound_atom(bond4648,atom_224_14).
second_bound_atom(bond4648,atom_224_16).
single_bond(bond4648).
non_stereo_bond(bond4648).
either_ring_or_chain_topology(bond4648).
unmarked(bond4648).
is_atom(atom_224_1).
atom_number(molecule224,atom_224_1,1).
atom_coordinate_x(atom_224_1,4.6048).
atom_coordinate_y(atom_224_1,-1.9893).
atom_coordinate_z(atom_224_1,0.0000).
atom_symbol(atom_224_1,c).
mass_difference(atom_224_1,0).
charge(atom_224_1,0).
atom_atom_mapping_number(atom_224_1,0).
is_atom(atom_224_2).
atom_number(molecule224,atom_224_2,2).
atom_coordinate_x(atom_224_2,5.7560).
atom_coordinate_y(atom_224_2,-1.3262).
atom_coordinate_z(atom_224_2,0.0000).
atom_symbol(atom_224_2,c).
mass_difference(atom_224_2,0).
charge(atom_224_2,0).
atom_atom_mapping_number(atom_224_2,0).
is_atom(atom_224_3).
atom_number(molecule224,atom_224_3,3).
atom_coordinate_x(atom_224_3,3.4536).
atom_coordinate_y(atom_224_3,-1.3262).
atom_coordinate_z(atom_224_3,0.0000).
atom_symbol(atom_224_3,c).
mass_difference(atom_224_3,0).
charge(atom_224_3,0).
atom_atom_mapping_number(atom_224_3,0).
is_atom(atom_224_4).
atom_number(molecule224,atom_224_4,4).
atom_coordinate_x(atom_224_4,5.7560).
atom_coordinate_y(atom_224_4,0.0000).
atom_coordinate_z(atom_224_4,0.0000).
atom_symbol(atom_224_4,o).
mass_difference(atom_224_4,0).
charge(atom_224_4,0).
atom_atom_mapping_number(atom_224_4,0).
is_atom(atom_224_5).
atom_number(molecule224,atom_224_5,5).
atom_coordinate_x(atom_224_5,6.9072).
atom_coordinate_y(atom_224_5,-1.9893).
atom_coordinate_z(atom_224_5,0.0000).
atom_symbol(atom_224_5,c).
mass_difference(atom_224_5,0).
charge(atom_224_5,0).
atom_atom_mapping_number(atom_224_5,0).
is_atom(atom_224_6).
atom_number(molecule224,atom_224_6,6).
atom_coordinate_x(atom_224_6,2.3024).
atom_coordinate_y(atom_224_6,-1.9893).
atom_coordinate_z(atom_224_6,0.0000).
atom_symbol(atom_224_6,c).
mass_difference(atom_224_6,0).
charge(atom_224_6,0).
atom_atom_mapping_number(atom_224_6,0).
is_atom(atom_224_7).
atom_number(molecule224,atom_224_7,7).
atom_coordinate_x(atom_224_7,8.0584).
atom_coordinate_y(atom_224_7,-1.3262).
atom_coordinate_z(atom_224_7,0.0000).
atom_symbol(atom_224_7,c).
mass_difference(atom_224_7,0).
charge(atom_224_7,0).
atom_atom_mapping_number(atom_224_7,0).
is_atom(atom_224_8).
atom_number(molecule224,atom_224_8,8).
atom_coordinate_x(atom_224_8,6.9072).
atom_coordinate_y(atom_224_8,-3.3247).
atom_coordinate_z(atom_224_8,0.0000).
atom_symbol(atom_224_8,c).
mass_difference(atom_224_8,0).
charge(atom_224_8,0).
atom_atom_mapping_number(atom_224_8,0).
is_atom(atom_224_9).
atom_number(molecule224,atom_224_9,9).
atom_coordinate_x(atom_224_9,2.3024).
atom_coordinate_y(atom_224_9,-3.3247).
atom_coordinate_z(atom_224_9,0.0000).
atom_symbol(atom_224_9,c).
mass_difference(atom_224_9,0).
charge(atom_224_9,0).
atom_atom_mapping_number(atom_224_9,0).
is_atom(atom_224_10).
atom_number(molecule224,atom_224_10,10).
atom_coordinate_x(atom_224_10,1.1512).
atom_coordinate_y(atom_224_10,-1.3262).
atom_coordinate_z(atom_224_10,0.0000).
atom_symbol(atom_224_10,c).
mass_difference(atom_224_10,0).
charge(atom_224_10,0).
atom_atom_mapping_number(atom_224_10,0).
is_atom(atom_224_11).
atom_number(molecule224,atom_224_11,11).
atom_coordinate_x(atom_224_11,8.0584).
atom_coordinate_y(atom_224_11,-3.9878).
atom_coordinate_z(atom_224_11,0.0000).
atom_symbol(atom_224_11,c).
mass_difference(atom_224_11,0).
charge(atom_224_11,0).
atom_atom_mapping_number(atom_224_11,0).
is_atom(atom_224_12).
atom_number(molecule224,atom_224_12,12).
atom_coordinate_x(atom_224_12,9.2096).
atom_coordinate_y(atom_224_12,-1.9893).
atom_coordinate_z(atom_224_12,0.0000).
atom_symbol(atom_224_12,c).
mass_difference(atom_224_12,0).
charge(atom_224_12,0).
atom_atom_mapping_number(atom_224_12,0).
is_atom(atom_224_13).
atom_number(molecule224,atom_224_13,13).
atom_coordinate_x(atom_224_13,0.0000).
atom_coordinate_y(atom_224_13,-1.9893).
atom_coordinate_z(atom_224_13,0.0000).
atom_symbol(atom_224_13,c).
mass_difference(atom_224_13,0).
charge(atom_224_13,0).
atom_atom_mapping_number(atom_224_13,0).
is_atom(atom_224_14).
atom_number(molecule224,atom_224_14,14).
atom_coordinate_x(atom_224_14,1.1512).
atom_coordinate_y(atom_224_14,-3.9878).
atom_coordinate_z(atom_224_14,0.0000).
atom_symbol(atom_224_14,c).
mass_difference(atom_224_14,0).
charge(atom_224_14,0).
atom_atom_mapping_number(atom_224_14,0).
is_atom(atom_224_15).
atom_number(molecule224,atom_224_15,15).
atom_coordinate_x(atom_224_15,9.2096).
atom_coordinate_y(atom_224_15,-3.3247).
atom_coordinate_z(atom_224_15,0.0000).
atom_symbol(atom_224_15,c).
mass_difference(atom_224_15,0).
charge(atom_224_15,0).
atom_atom_mapping_number(atom_224_15,0).
is_atom(atom_224_16).
atom_number(molecule224,atom_224_16,16).
atom_coordinate_x(atom_224_16,0.0000).
atom_coordinate_y(atom_224_16,-3.3247).
atom_coordinate_z(atom_224_16,0.0000).
atom_symbol(atom_224_16,c).
mass_difference(atom_224_16,0).
charge(atom_224_16,0).
atom_atom_mapping_number(atom_224_16,0).
dsstox_rid(molecule224,22531).
dsstox_cid(molecule224,2531).
dsstox_generic_sid(molecule224,22531).
% constb0c91409ef3874b6e19b88cd5246c22ab23af5aa218cea93b7273629 --> 224_NCTRER_v4b
dsstox_fileid(molecule224,constb0c91409ef3874b6e19b88cd5246c22ab23af5aa218cea93b7273629).
structure_formula(molecule224,c15h12o).
structure_molecularweight(molecule224,208.2552).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule224,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule224,parent).
% const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0 --> representative isomer in mixture
structure_shown(molecule224,const34ac9d18c14598449fd1d43bf6764b87ae8564bb409396ffe3cabdb0).
testsubstance_chemicalname(molecule224,chalcone).
% const2fa1fa7ebfcaa7618c11a7494cc5d9ae227eeabe8e864de725afa723 --> 94-41-7
testsubstance_casrn(molecule224,const2fa1fa7ebfcaa7618c11a7494cc5d9ae227eeabe8e864de725afa723).
% const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5 --> mixture or formulation
testsubstance_description(molecule224,const19d2df1ade0a0281a4996115b19251173a88c7efb8adddbe3e804ab5).
% constba52a57e6e59fb10f3ff1d9cd82741f79a0cc8a191d23e1dbbb9d9e9 --> mixture of Z,E [614-47-1]; structure shown E; stereochem
chemicalnote(molecule224,constba52a57e6e59fb10f3ff1d9cd82741f79a0cc8a191d23e1dbbb9d9e9).
% constf2e1564cd8bbb6ceb013bc72984870b39162f0c100e4300ce861f19d --> (2E)-1,3-diphenylprop-2-en-1-one
structure_chemicalname_iupac(molecule224,constf2e1564cd8bbb6ceb013bc72984870b39162f0c100e4300ce861f19d).
% const2c0c8c40524f332808aa01412b3f9bb725e72866a1ac61342bbea06a --> O=C(C2=CC=CC=C2)/C=C/C1=CC=CC=C1
structure_smiles(molecule224,const2c0c8c40524f332808aa01412b3f9bb725e72866a1ac61342bbea06a).
% const2c0c8c40524f332808aa01412b3f9bb725e72866a1ac61342bbea06a --> O=C(C2=CC=CC=C2)/C=C/C1=CC=CC=C1
structure_parent_smiles(molecule224,const2c0c8c40524f332808aa01412b3f9bb725e72866a1ac61342bbea06a).
% constc3e8660fe9a02fef12d1a7340b00a5250d71137028587638a227f3e1 --> InChI=1/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
structure_inchi(molecule224,constc3e8660fe9a02fef12d1a7340b00a5250d71137028587638a227f3e1).
% const33ed08d4307798b85bd1a9c4895897113480d3d52c9714e401147eaf --> DQFBYFPFKXHELB-VAWYXSNFBU
structure_inchikey(molecule224,const33ed08d4307798b85bd1a9c4895897113480d3d52c9714e401147eaf).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule224,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule224,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule224,rat).
% const7f5f3948897ec1a7f046f31fbd514b48a04a32a1a3d2ff43904b8b84 --> Phytoestrogens Chalconoids
chemclass_erb(molecule224,const7f5f3948897ec1a7f046f31fbd514b48a04a32a1a3d2ff43904b8b84).
er_rba(molecule224,0.00151).
log_er_rba(molecule224,-2.82).
mean_er_rba_chemclass(molecule224,0.019).
f1_ring(molecule224,1).
f2_aromaticring(molecule224,1).
f3_phenolicring(molecule224,0).
f4_heteroatom(molecule224,0).
f5_phenol3nphenyl(molecule224,0).
f6_otherkeyfeatures(molecule224,1).
logp(molecule224,3.66).
number_of_atoms(molecule225,23).
number_of_bonds(molecule225,24).
number_of_atom_lists(molecule225,0).
has_binding_with(atom_225_1,atom_225_14).
first_bound_atom(bond4649,atom_225_1).
second_bound_atom(bond4649,atom_225_14).
double_bond(bond4649).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4649).
either_ring_or_chain_topology(bond4649).
unmarked(bond4649).
has_binding_with(atom_225_2,atom_225_4).
first_bound_atom(bond4650,atom_225_2).
second_bound_atom(bond4650,atom_225_4).
single_bond(bond4650).
non_stereo_bond(bond4650).
either_ring_or_chain_topology(bond4650).
unmarked(bond4650).
has_binding_with(atom_225_2,atom_225_10).
first_bound_atom(bond4651,atom_225_2).
second_bound_atom(bond4651,atom_225_10).
single_bond(bond4651).
non_stereo_bond(bond4651).
either_ring_or_chain_topology(bond4651).
unmarked(bond4651).
has_binding_with(atom_225_3,atom_225_5).
first_bound_atom(bond4652,atom_225_3).
second_bound_atom(bond4652,atom_225_5).
single_bond(bond4652).
non_stereo_bond(bond4652).
either_ring_or_chain_topology(bond4652).
unmarked(bond4652).
has_binding_with(atom_225_3,atom_225_11).
first_bound_atom(bond4653,atom_225_3).
second_bound_atom(bond4653,atom_225_11).
single_bond(bond4653).
non_stereo_bond(bond4653).
either_ring_or_chain_topology(bond4653).
unmarked(bond4653).
has_binding_with(atom_225_4,atom_225_6).
first_bound_atom(bond4654,atom_225_4).
second_bound_atom(bond4654,atom_225_6).
single_bond(bond4654).
non_stereo_bond(bond4654).
either_ring_or_chain_topology(bond4654).
unmarked(bond4654).
has_binding_with(atom_225_5,atom_225_7).
first_bound_atom(bond4655,atom_225_5).
second_bound_atom(bond4655,atom_225_7).
single_bond(bond4655).
non_stereo_bond(bond4655).
either_ring_or_chain_topology(bond4655).
unmarked(bond4655).
has_binding_with(atom_225_6,atom_225_7).
first_bound_atom(bond4656,atom_225_6).
second_bound_atom(bond4656,atom_225_7).
single_bond(bond4656).
non_stereo_bond(bond4656).
either_ring_or_chain_topology(bond4656).
unmarked(bond4656).
has_binding_with(atom_225_7,atom_225_20).
first_bound_atom(bond4657,atom_225_7).
second_bound_atom(bond4657,atom_225_20).
single_bond(bond4657).
single_bond_up_stereochemistry(bond4657).
either_ring_or_chain_topology(bond4657).
unmarked(bond4657).
has_binding_with(atom_225_8,atom_225_10).
first_bound_atom(bond4658,atom_225_8).
second_bound_atom(bond4658,atom_225_10).
single_bond(bond4658).
non_stereo_bond(bond4658).
either_ring_or_chain_topology(bond4658).
unmarked(bond4658).
has_binding_with(atom_225_8,atom_225_14).
first_bound_atom(bond4659,atom_225_8).
second_bound_atom(bond4659,atom_225_14).
single_bond(bond4659).
non_stereo_bond(bond4659).
either_ring_or_chain_topology(bond4659).
unmarked(bond4659).
has_binding_with(atom_225_9,atom_225_11).
first_bound_atom(bond4660,atom_225_9).
second_bound_atom(bond4660,atom_225_11).
single_bond(bond4660).
non_stereo_bond(bond4660).
either_ring_or_chain_topology(bond4660).
unmarked(bond4660).
has_binding_with(atom_225_9,atom_225_15).
first_bound_atom(bond4661,atom_225_9).
second_bound_atom(bond4661,atom_225_15).
single_bond(bond4661).
non_stereo_bond(bond4661).
either_ring_or_chain_topology(bond4661).
unmarked(bond4661).
has_binding_with(atom_225_10,atom_225_23).
first_bound_atom(bond4662,atom_225_10).
second_bound_atom(bond4662,atom_225_23).
single_bond(bond4662).
single_bond_up_stereochemistry(bond4662).
either_ring_or_chain_topology(bond4662).
unmarked(bond4662).
has_binding_with(atom_225_12,atom_225_14).
first_bound_atom(bond4663,atom_225_12).
second_bound_atom(bond4663,atom_225_14).
single_bond(bond4663).
non_stereo_bond(bond4663).
either_ring_or_chain_topology(bond4663).
unmarked(bond4663).
has_binding_with(atom_225_12,atom_225_18).
first_bound_atom(bond4664,atom_225_12).
second_bound_atom(bond4664,atom_225_18).
double_bond(bond4664).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4664).
either_ring_or_chain_topology(bond4664).
unmarked(bond4664).
has_binding_with(atom_225_12,atom_225_13).
first_bound_atom(bond4665,atom_225_12).
second_bound_atom(bond4665,atom_225_13).
single_bond(bond4665).
non_stereo_bond(bond4665).
either_ring_or_chain_topology(bond4665).
unmarked(bond4665).
has_binding_with(atom_225_13,atom_225_15).
first_bound_atom(bond4666,atom_225_13).
second_bound_atom(bond4666,atom_225_15).
single_bond(bond4666).
non_stereo_bond(bond4666).
either_ring_or_chain_topology(bond4666).
unmarked(bond4666).
has_binding_with(atom_225_13,atom_225_19).
first_bound_atom(bond4667,atom_225_13).
second_bound_atom(bond4667,atom_225_19).
double_bond(bond4667).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4667).
either_ring_or_chain_topology(bond4667).
unmarked(bond4667).
has_binding_with(atom_225_16,atom_225_17).
first_bound_atom(bond4668,atom_225_16).
second_bound_atom(bond4668,atom_225_17).
double_bond(bond4668).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4668).
either_ring_or_chain_topology(bond4668).
unmarked(bond4668).
has_binding_with(atom_225_16,atom_225_18).
first_bound_atom(bond4669,atom_225_16).
second_bound_atom(bond4669,atom_225_18).
single_bond(bond4669).
non_stereo_bond(bond4669).
either_ring_or_chain_topology(bond4669).
unmarked(bond4669).
has_binding_with(atom_225_17,atom_225_19).
first_bound_atom(bond4670,atom_225_17).
second_bound_atom(bond4670,atom_225_19).
single_bond(bond4670).
non_stereo_bond(bond4670).
either_ring_or_chain_topology(bond4670).
unmarked(bond4670).
has_binding_with(atom_225_17,atom_225_22).
first_bound_atom(bond4671,atom_225_17).
second_bound_atom(bond4671,atom_225_22).
single_bond(bond4671).
non_stereo_bond(bond4671).
either_ring_or_chain_topology(bond4671).
unmarked(bond4671).
has_binding_with(atom_225_18,atom_225_21).
first_bound_atom(bond4672,atom_225_18).
second_bound_atom(bond4672,atom_225_21).
single_bond(bond4672).
non_stereo_bond(bond4672).
either_ring_or_chain_topology(bond4672).
unmarked(bond4672).
is_atom(atom_225_1).
atom_number(molecule225,atom_225_1,1).
atom_coordinate_x(atom_225_1,4.6030).
atom_coordinate_y(atom_225_1,0.0000).
atom_coordinate_z(atom_225_1,0.0000).
atom_symbol(atom_225_1,o).
mass_difference(atom_225_1,0).
charge(atom_225_1,0).
atom_atom_mapping_number(atom_225_1,0).
is_atom(atom_225_2).
atom_number(molecule225,atom_225_2,2).
atom_coordinate_x(atom_225_2,8.0552).
atom_coordinate_y(atom_225_2,-2.0023).
atom_coordinate_z(atom_225_2,0.0000).
atom_symbol(atom_225_2,c).
mass_difference(atom_225_2,0).
charge(atom_225_2,0).
atom_atom_mapping_number(atom_225_2,0).
is_atom(atom_225_3).
atom_number(molecule225,atom_225_3,3).
atom_coordinate_x(atom_225_3,8.0552).
atom_coordinate_y(atom_225_3,-3.3257).
atom_coordinate_z(atom_225_3,0.0000).
atom_symbol(atom_225_3,c).
mass_difference(atom_225_3,0).
charge(atom_225_3,0).
atom_atom_mapping_number(atom_225_3,0).
is_atom(atom_225_4).
atom_number(molecule225,atom_225_4,4).
atom_coordinate_x(atom_225_4,9.2060).
atom_coordinate_y(atom_225_4,-1.3349).
atom_coordinate_z(atom_225_4,0.0000).
atom_symbol(atom_225_4,c).
mass_difference(atom_225_4,0).
charge(atom_225_4,0).
atom_atom_mapping_number(atom_225_4,0).
is_atom(atom_225_5).
atom_number(molecule225,atom_225_5,5).
atom_coordinate_x(atom_225_5,9.2060).
atom_coordinate_y(atom_225_5,-3.9931).
atom_coordinate_z(atom_225_5,0.0000).
atom_symbol(atom_225_5,c).
mass_difference(atom_225_5,0).
charge(atom_225_5,0).
atom_atom_mapping_number(atom_225_5,0).
is_atom(atom_225_6).
atom_number(molecule225,atom_225_6,6).
atom_coordinate_x(atom_225_6,10.3567).
atom_coordinate_y(atom_225_6,-2.0023).
atom_coordinate_z(atom_225_6,0.0000).
atom_symbol(atom_225_6,c).
mass_difference(atom_225_6,0).
charge(atom_225_6,0).
atom_atom_mapping_number(atom_225_6,0).
is_atom(atom_225_7).
atom_number(molecule225,atom_225_7,7).
atom_coordinate_x(atom_225_7,10.3567).
atom_coordinate_y(atom_225_7,-3.3257).
atom_coordinate_z(atom_225_7,0.0000).
atom_symbol(atom_225_7,c).
mass_difference(atom_225_7,0).
charge(atom_225_7,0).
atom_atom_mapping_number(atom_225_7,0).
is_atom(atom_225_8).
atom_number(molecule225,atom_225_8,8).
atom_coordinate_x(atom_225_8,5.7422).
atom_coordinate_y(atom_225_8,-2.0023).
atom_coordinate_z(atom_225_8,0.0000).
atom_symbol(atom_225_8,o).
mass_difference(atom_225_8,0).
charge(atom_225_8,0).
atom_atom_mapping_number(atom_225_8,0).
is_atom(atom_225_9).
atom_number(molecule225,atom_225_9,9).
atom_coordinate_x(atom_225_9,5.7422).
atom_coordinate_y(atom_225_9,-3.3257).
atom_coordinate_z(atom_225_9,0.0000).
atom_symbol(atom_225_9,c).
mass_difference(atom_225_9,0).
charge(atom_225_9,0).
atom_atom_mapping_number(atom_225_9,0).
is_atom(atom_225_10).
atom_number(molecule225,atom_225_10,10).
atom_coordinate_x(atom_225_10,6.9045).
atom_coordinate_y(atom_225_10,-1.3349).
atom_coordinate_z(atom_225_10,0.0000).
atom_symbol(atom_225_10,c).
mass_difference(atom_225_10,0).
charge(atom_225_10,0).
atom_atom_mapping_number(atom_225_10,0).
is_atom(atom_225_11).
atom_number(molecule225,atom_225_11,11).
atom_coordinate_x(atom_225_11,6.9045).
atom_coordinate_y(atom_225_11,-3.9931).
atom_coordinate_z(atom_225_11,0.0000).
atom_symbol(atom_225_11,c).
mass_difference(atom_225_11,0).
charge(atom_225_11,0).
atom_atom_mapping_number(atom_225_11,0).
is_atom(atom_225_12).
atom_number(molecule225,atom_225_12,12).
atom_coordinate_x(atom_225_12,3.4522).
atom_coordinate_y(atom_225_12,-2.0023).
atom_coordinate_z(atom_225_12,0.0000).
atom_symbol(atom_225_12,c).
mass_difference(atom_225_12,0).
charge(atom_225_12,0).
atom_atom_mapping_number(atom_225_12,0).
is_atom(atom_225_13).
atom_number(molecule225,atom_225_13,13).
atom_coordinate_x(atom_225_13,3.4522).
atom_coordinate_y(atom_225_13,-3.3257).
atom_coordinate_z(atom_225_13,0.0000).
atom_symbol(atom_225_13,c).
mass_difference(atom_225_13,0).
charge(atom_225_13,0).
atom_atom_mapping_number(atom_225_13,0).
is_atom(atom_225_14).
atom_number(molecule225,atom_225_14,14).
atom_coordinate_x(atom_225_14,4.6030).
atom_coordinate_y(atom_225_14,-1.3349).
atom_coordinate_z(atom_225_14,0.0000).
atom_symbol(atom_225_14,c).
mass_difference(atom_225_14,0).
charge(atom_225_14,0).
atom_atom_mapping_number(atom_225_14,0).
is_atom(atom_225_15).
atom_number(molecule225,atom_225_15,15).
atom_coordinate_x(atom_225_15,4.6030).
atom_coordinate_y(atom_225_15,-3.9931).
atom_coordinate_z(atom_225_15,0.0000).
atom_symbol(atom_225_15,c).
mass_difference(atom_225_15,0).
charge(atom_225_15,0).
atom_atom_mapping_number(atom_225_15,0).
is_atom(atom_225_16).
atom_number(molecule225,atom_225_16,16).
atom_coordinate_x(atom_225_16,1.1507).
atom_coordinate_y(atom_225_16,-2.0023).
atom_coordinate_z(atom_225_16,0.0000).
atom_symbol(atom_225_16,c).
mass_difference(atom_225_16,0).
charge(atom_225_16,0).
atom_atom_mapping_number(atom_225_16,0).
is_atom(atom_225_17).
atom_number(molecule225,atom_225_17,17).
atom_coordinate_x(atom_225_17,1.1507).
atom_coordinate_y(atom_225_17,-3.3257).
atom_coordinate_z(atom_225_17,0.0000).
atom_symbol(atom_225_17,c).
mass_difference(atom_225_17,0).
charge(atom_225_17,0).
atom_atom_mapping_number(atom_225_17,0).
is_atom(atom_225_18).
atom_number(molecule225,atom_225_18,18).
atom_coordinate_x(atom_225_18,2.3015).
atom_coordinate_y(atom_225_18,-1.3349).
atom_coordinate_z(atom_225_18,0.0000).
atom_symbol(atom_225_18,c).
mass_difference(atom_225_18,0).
charge(atom_225_18,0).
atom_atom_mapping_number(atom_225_18,0).
is_atom(atom_225_19).
atom_number(molecule225,atom_225_19,19).
atom_coordinate_x(atom_225_19,2.3015).
atom_coordinate_y(atom_225_19,-3.9931).
atom_coordinate_z(atom_225_19,0.0000).
atom_symbol(atom_225_19,c).
mass_difference(atom_225_19,0).
charge(atom_225_19,0).
atom_atom_mapping_number(atom_225_19,0).
is_atom(atom_225_20).
atom_number(molecule225,atom_225_20,20).
atom_coordinate_x(atom_225_20,11.5075).
atom_coordinate_y(atom_225_20,-3.9931).
atom_coordinate_z(atom_225_20,0.0000).
atom_symbol(atom_225_20,o).
mass_difference(atom_225_20,0).
charge(atom_225_20,0).
atom_atom_mapping_number(atom_225_20,0).
is_atom(atom_225_21).
atom_number(molecule225,atom_225_21,21).
atom_coordinate_x(atom_225_21,2.3015).
atom_coordinate_y(atom_225_21,0.0000).
atom_coordinate_z(atom_225_21,0.0000).
atom_symbol(atom_225_21,o).
mass_difference(atom_225_21,0).
charge(atom_225_21,0).
atom_atom_mapping_number(atom_225_21,0).
is_atom(atom_225_22).
atom_number(molecule225,atom_225_22,22).
atom_coordinate_x(atom_225_22,0.0000).
atom_coordinate_y(atom_225_22,-3.9931).
atom_coordinate_z(atom_225_22,0.0000).
atom_symbol(atom_225_22,o).
mass_difference(atom_225_22,0).
charge(atom_225_22,0).
atom_atom_mapping_number(atom_225_22,0).
is_atom(atom_225_23).
atom_number(molecule225,atom_225_23,23).
atom_coordinate_x(atom_225_23,6.9045).
atom_coordinate_y(atom_225_23,0.0000).
atom_coordinate_z(atom_225_23,0.0000).
atom_symbol(atom_225_23,c).
mass_difference(atom_225_23,0).
charge(atom_225_23,0).
atom_atom_mapping_number(atom_225_23,0).
dsstox_rid(molecule225,22532).
dsstox_cid(molecule225,2532).
dsstox_generic_sid(molecule225,22532).
% constf4392d35bcd2be51871d6e9c31f6c71cbe95cf8a92df8067073b176b --> 225_NCTRER_v4b
dsstox_fileid(molecule225,constf4392d35bcd2be51871d6e9c31f6c71cbe95cf8a92df8067073b176b).
structure_formula(molecule225,c18h26o5).
structure_molecularweight(molecule225,322.396).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule225,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule225,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule225,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const0752d189ec2634d2e293966a9bdfa4c91a38e6af10dc9fef4b6153ff --> beta zearalanol
testsubstance_chemicalname(molecule225,const0752d189ec2634d2e293966a9bdfa4c91a38e6af10dc9fef4b6153ff).
% const5e059d5eb92c57dc3383db00e042baf55be8dd1120c92ec7ca8d0ecb --> 42422-68-4
testsubstance_casrn(molecule225,const5e059d5eb92c57dc3383db00e042baf55be8dd1120c92ec7ca8d0ecb).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule225,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule225,stereochem).
% const5a7b67155468244a58d228c18f48eda24af8d4d27cedfb4a2eb50490 --> (3S,7S)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one
structure_chemicalname_iupac(molecule225,const5a7b67155468244a58d228c18f48eda24af8d4d27cedfb4a2eb50490).
% const73eeb90d53426cc67fe1a0d3ace26ed8e7518817a0ea17af6f6d1ee7 --> Oc1cc(O)cc2CCCCC[C@H](O)CCC[C@H](C)OC(=O)c12
structure_smiles(molecule225,const73eeb90d53426cc67fe1a0d3ace26ed8e7518817a0ea17af6f6d1ee7).
% const73eeb90d53426cc67fe1a0d3ace26ed8e7518817a0ea17af6f6d1ee7 --> Oc1cc(O)cc2CCCCC[C@H](O)CCC[C@H](C)OC(=O)c12
structure_parent_smiles(molecule225,const73eeb90d53426cc67fe1a0d3ace26ed8e7518817a0ea17af6f6d1ee7).
% const6260f91c8c035af5128674618b54fe3a58fe4431e16f4f1c8ac2fa90 --> InChI=1/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1
structure_inchi(molecule225,const6260f91c8c035af5128674618b54fe3a58fe4431e16f4f1c8ac2fa90).
% const040d1f69429d46c8f71bf0b3dd7c584c2579b3ba968550e8378af82e --> DWTTZBARDOXEAM-JSGCOSHPBR
structure_inchikey(molecule225,const040d1f69429d46c8f71bf0b3dd7c584c2579b3ba968550e8378af82e).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule225,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule225,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule225,rat).
% const0ef163b805c75c3ea240ae071eeb4f00f2ab0c454a07ce1a62aec957 --> Phytoestrogens Mycoestrogens
chemclass_erb(molecule225,const0ef163b805c75c3ea240ae071eeb4f00f2ab0c454a07ce1a62aec957).
er_rba(molecule225,0.646).
log_er_rba(molecule225,-0.19).
mean_er_rba_chemclass(molecule225,0.019).
f1_ring(molecule225,1).
f2_aromaticring(molecule225,1).
f3_phenolicring(molecule225,1).
f4_heteroatom(molecule225,0).
f5_phenol3nphenyl(molecule225,0).
f6_otherkeyfeatures(molecule225,1).
logp(molecule225,5.37).
% const2b61de1e70ece3aa9bb1c841e713bfdf92d16f4e633bd37da8031376 --> same 2D structure alpha form [55331-29-8]
note_nctrer(molecule225,const2b61de1e70ece3aa9bb1c841e713bfdf92d16f4e633bd37da8031376).
number_of_atoms(molecule226,23).
number_of_bonds(molecule226,24).
number_of_atom_lists(molecule226,0).
has_binding_with(atom_226_1,atom_226_2).
first_bound_atom(bond4673,atom_226_1).
second_bound_atom(bond4673,atom_226_2).
single_bond(bond4673).
non_stereo_bond(bond4673).
either_ring_or_chain_topology(bond4673).
unmarked(bond4673).
has_binding_with(atom_226_1,atom_226_3).
first_bound_atom(bond4674,atom_226_1).
second_bound_atom(bond4674,atom_226_3).
double_bond(bond4674).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4674).
either_ring_or_chain_topology(bond4674).
unmarked(bond4674).
has_binding_with(atom_226_2,atom_226_4).
first_bound_atom(bond4675,atom_226_2).
second_bound_atom(bond4675,atom_226_4).
double_bond(bond4675).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4675).
either_ring_or_chain_topology(bond4675).
unmarked(bond4675).
has_binding_with(atom_226_2,atom_226_20).
first_bound_atom(bond4676,atom_226_2).
second_bound_atom(bond4676,atom_226_20).
single_bond(bond4676).
non_stereo_bond(bond4676).
either_ring_or_chain_topology(bond4676).
unmarked(bond4676).
has_binding_with(atom_226_3,atom_226_5).
first_bound_atom(bond4677,atom_226_3).
second_bound_atom(bond4677,atom_226_5).
single_bond(bond4677).
non_stereo_bond(bond4677).
either_ring_or_chain_topology(bond4677).
unmarked(bond4677).
has_binding_with(atom_226_3,atom_226_19).
first_bound_atom(bond4678,atom_226_3).
second_bound_atom(bond4678,atom_226_19).
single_bond(bond4678).
non_stereo_bond(bond4678).
either_ring_or_chain_topology(bond4678).
unmarked(bond4678).
has_binding_with(atom_226_4,atom_226_6).
first_bound_atom(bond4679,atom_226_4).
second_bound_atom(bond4679,atom_226_6).
single_bond(bond4679).
non_stereo_bond(bond4679).
either_ring_or_chain_topology(bond4679).
unmarked(bond4679).
has_binding_with(atom_226_5,atom_226_6).
first_bound_atom(bond4680,atom_226_5).
second_bound_atom(bond4680,atom_226_6).
double_bond(bond4680).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4680).
either_ring_or_chain_topology(bond4680).
unmarked(bond4680).
has_binding_with(atom_226_5,atom_226_7).
first_bound_atom(bond4681,atom_226_5).
second_bound_atom(bond4681,atom_226_7).
single_bond(bond4681).
non_stereo_bond(bond4681).
either_ring_or_chain_topology(bond4681).
unmarked(bond4681).
has_binding_with(atom_226_6,atom_226_9).
first_bound_atom(bond4682,atom_226_6).
second_bound_atom(bond4682,atom_226_9).
single_bond(bond4682).
non_stereo_bond(bond4682).
either_ring_or_chain_topology(bond4682).
unmarked(bond4682).
has_binding_with(atom_226_7,atom_226_8).
first_bound_atom(bond4683,atom_226_7).
second_bound_atom(bond4683,atom_226_8).
single_bond(bond4683).
non_stereo_bond(bond4683).
either_ring_or_chain_topology(bond4683).
unmarked(bond4683).
has_binding_with(atom_226_7,atom_226_21).
first_bound_atom(bond4684,atom_226_7).
second_bound_atom(bond4684,atom_226_21).
double_bond(bond4684).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4684).
either_ring_or_chain_topology(bond4684).
unmarked(bond4684).
has_binding_with(atom_226_8,atom_226_11).
first_bound_atom(bond4685,atom_226_8).
second_bound_atom(bond4685,atom_226_11).
single_bond(bond4685).
non_stereo_bond(bond4685).
either_ring_or_chain_topology(bond4685).
unmarked(bond4685).
has_binding_with(atom_226_9,atom_226_10).
first_bound_atom(bond4686,atom_226_9).
second_bound_atom(bond4686,atom_226_10).
double_bond(bond4686).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4686).
either_ring_or_chain_topology(bond4686).
unmarked(bond4686).
has_binding_with(atom_226_10,atom_226_13).
first_bound_atom(bond4687,atom_226_10).
second_bound_atom(bond4687,atom_226_13).
single_bond(bond4687).
non_stereo_bond(bond4687).
either_ring_or_chain_topology(bond4687).
unmarked(bond4687).
has_binding_with(atom_226_11,atom_226_12).
first_bound_atom(bond4688,atom_226_11).
second_bound_atom(bond4688,atom_226_12).
single_bond(bond4688).
non_stereo_bond(bond4688).
either_ring_or_chain_topology(bond4688).
unmarked(bond4688).
has_binding_with(atom_226_11,atom_226_22).
first_bound_atom(bond4689,atom_226_11).
second_bound_atom(bond4689,atom_226_22).
single_bond(bond4689).
single_bond_up_stereochemistry(bond4689).
either_ring_or_chain_topology(bond4689).
unmarked(bond4689).
has_binding_with(atom_226_12,atom_226_15).
first_bound_atom(bond4690,atom_226_12).
second_bound_atom(bond4690,atom_226_15).
single_bond(bond4690).
non_stereo_bond(bond4690).
either_ring_or_chain_topology(bond4690).
unmarked(bond4690).
has_binding_with(atom_226_13,atom_226_14).
first_bound_atom(bond4691,atom_226_13).
second_bound_atom(bond4691,atom_226_14).
single_bond(bond4691).
non_stereo_bond(bond4691).
either_ring_or_chain_topology(bond4691).
unmarked(bond4691).
has_binding_with(atom_226_14,atom_226_17).
first_bound_atom(bond4692,atom_226_14).
second_bound_atom(bond4692,atom_226_17).
single_bond(bond4692).
non_stereo_bond(bond4692).
either_ring_or_chain_topology(bond4692).
unmarked(bond4692).
has_binding_with(atom_226_15,atom_226_16).
first_bound_atom(bond4693,atom_226_15).
second_bound_atom(bond4693,atom_226_16).
single_bond(bond4693).
non_stereo_bond(bond4693).
either_ring_or_chain_topology(bond4693).
unmarked(bond4693).
has_binding_with(atom_226_16,atom_226_18).
first_bound_atom(bond4694,atom_226_16).
second_bound_atom(bond4694,atom_226_18).
single_bond(bond4694).
non_stereo_bond(bond4694).
either_ring_or_chain_topology(bond4694).
unmarked(bond4694).
has_binding_with(atom_226_17,atom_226_18).
first_bound_atom(bond4695,atom_226_17).
second_bound_atom(bond4695,atom_226_18).
single_bond(bond4695).
non_stereo_bond(bond4695).
either_ring_or_chain_topology(bond4695).
unmarked(bond4695).
has_binding_with(atom_226_18,atom_226_23).
first_bound_atom(bond4696,atom_226_18).
second_bound_atom(bond4696,atom_226_23).
single_bond(bond4696).
single_bond_up_stereochemistry(bond4696).
either_ring_or_chain_topology(bond4696).
unmarked(bond4696).
is_atom(atom_226_1).
atom_number(molecule226,atom_226_1,1).
atom_coordinate_x(atom_226_1,10.4381).
atom_coordinate_y(atom_226_1,-2.0644).
atom_coordinate_z(atom_226_1,0.0000).
atom_symbol(atom_226_1,c).
mass_difference(atom_226_1,0).
charge(atom_226_1,0).
atom_atom_mapping_number(atom_226_1,0).
is_atom(atom_226_2).
atom_number(molecule226,atom_226_2,2).
atom_coordinate_x(atom_226_2,10.4381).
atom_coordinate_y(atom_226_2,-3.3982).
atom_coordinate_z(atom_226_2,0.0000).
atom_symbol(atom_226_2,c).
mass_difference(atom_226_2,0).
charge(atom_226_2,0).
atom_atom_mapping_number(atom_226_2,0).
is_atom(atom_226_3).
atom_number(molecule226,atom_226_3,3).
atom_coordinate_x(atom_226_3,9.2783).
atom_coordinate_y(atom_226_3,-1.3918).
atom_coordinate_z(atom_226_3,0.0000).
atom_symbol(atom_226_3,c).
mass_difference(atom_226_3,0).
charge(atom_226_3,0).
atom_atom_mapping_number(atom_226_3,0).
is_atom(atom_226_4).
atom_number(molecule226,atom_226_4,4).
atom_coordinate_x(atom_226_4,9.2783).
atom_coordinate_y(atom_226_4,-4.0709).
atom_coordinate_z(atom_226_4,0.0000).
atom_symbol(atom_226_4,c).
mass_difference(atom_226_4,0).
charge(atom_226_4,0).
atom_atom_mapping_number(atom_226_4,0).
is_atom(atom_226_5).
atom_number(molecule226,atom_226_5,5).
atom_coordinate_x(atom_226_5,8.1185).
atom_coordinate_y(atom_226_5,-2.0644).
atom_coordinate_z(atom_226_5,0.0000).
atom_symbol(atom_226_5,c).
mass_difference(atom_226_5,0).
charge(atom_226_5,0).
atom_atom_mapping_number(atom_226_5,0).
is_atom(atom_226_6).
atom_number(molecule226,atom_226_6,6).
atom_coordinate_x(atom_226_6,8.1185).
atom_coordinate_y(atom_226_6,-3.3982).
atom_coordinate_z(atom_226_6,0.0000).
atom_symbol(atom_226_6,c).
mass_difference(atom_226_6,0).
charge(atom_226_6,0).
atom_atom_mapping_number(atom_226_6,0).
is_atom(atom_226_7).
atom_number(molecule226,atom_226_7,7).
atom_coordinate_x(atom_226_7,6.9588).
atom_coordinate_y(atom_226_7,-1.3918).
atom_coordinate_z(atom_226_7,0.0000).
atom_symbol(atom_226_7,c).
mass_difference(atom_226_7,0).
charge(atom_226_7,0).
atom_atom_mapping_number(atom_226_7,0).
is_atom(atom_226_8).
atom_number(molecule226,atom_226_8,8).
atom_coordinate_x(atom_226_8,5.7874).
atom_coordinate_y(atom_226_8,-2.0644).
atom_coordinate_z(atom_226_8,0.0000).
atom_symbol(atom_226_8,o).
mass_difference(atom_226_8,0).
charge(atom_226_8,0).
atom_atom_mapping_number(atom_226_8,0).
is_atom(atom_226_9).
atom_number(molecule226,atom_226_9,9).
atom_coordinate_x(atom_226_9,6.9588).
atom_coordinate_y(atom_226_9,-4.0709).
atom_coordinate_z(atom_226_9,0.0000).
atom_symbol(atom_226_9,c).
mass_difference(atom_226_9,0).
charge(atom_226_9,0).
atom_atom_mapping_number(atom_226_9,0).
is_atom(atom_226_10).
atom_number(molecule226,atom_226_10,10).
atom_coordinate_x(atom_226_10,5.7874).
atom_coordinate_y(atom_226_10,-3.3982).
atom_coordinate_z(atom_226_10,0.0000).
atom_symbol(atom_226_10,c).
mass_difference(atom_226_10,0).
charge(atom_226_10,0).
atom_atom_mapping_number(atom_226_10,0).
is_atom(atom_226_11).
atom_number(molecule226,atom_226_11,11).
atom_coordinate_x(atom_226_11,4.6276).
atom_coordinate_y(atom_226_11,-1.3918).
atom_coordinate_z(atom_226_11,0.0000).
atom_symbol(atom_226_11,c).
mass_difference(atom_226_11,0).
charge(atom_226_11,0).
atom_atom_mapping_number(atom_226_11,0).
is_atom(atom_226_12).
atom_number(molecule226,atom_226_12,12).
atom_coordinate_x(atom_226_12,3.4678).
atom_coordinate_y(atom_226_12,-2.0644).
atom_coordinate_z(atom_226_12,0.0000).
atom_symbol(atom_226_12,c).
mass_difference(atom_226_12,0).
charge(atom_226_12,0).
atom_atom_mapping_number(atom_226_12,0).
is_atom(atom_226_13).
atom_number(molecule226,atom_226_13,13).
atom_coordinate_x(atom_226_13,4.6276).
atom_coordinate_y(atom_226_13,-4.0709).
atom_coordinate_z(atom_226_13,0.0000).
atom_symbol(atom_226_13,c).
mass_difference(atom_226_13,0).
charge(atom_226_13,0).
atom_atom_mapping_number(atom_226_13,0).
is_atom(atom_226_14).
atom_number(molecule226,atom_226_14,14).
atom_coordinate_x(atom_226_14,3.4678).
atom_coordinate_y(atom_226_14,-3.3982).
atom_coordinate_z(atom_226_14,0.0000).
atom_symbol(atom_226_14,c).
mass_difference(atom_226_14,0).
charge(atom_226_14,0).
atom_atom_mapping_number(atom_226_14,0).
is_atom(atom_226_15).
atom_number(molecule226,atom_226_15,15).
atom_coordinate_x(atom_226_15,2.3080).
atom_coordinate_y(atom_226_15,-1.3918).
atom_coordinate_z(atom_226_15,0.0000).
atom_symbol(atom_226_15,c).
mass_difference(atom_226_15,0).
charge(atom_226_15,0).
atom_atom_mapping_number(atom_226_15,0).
is_atom(atom_226_16).
atom_number(molecule226,atom_226_16,16).
atom_coordinate_x(atom_226_16,1.1482).
atom_coordinate_y(atom_226_16,-2.0644).
atom_coordinate_z(atom_226_16,0.0000).
atom_symbol(atom_226_16,c).
mass_difference(atom_226_16,0).
charge(atom_226_16,0).
atom_atom_mapping_number(atom_226_16,0).
is_atom(atom_226_17).
atom_number(molecule226,atom_226_17,17).
atom_coordinate_x(atom_226_17,2.3080).
atom_coordinate_y(atom_226_17,-4.0709).
atom_coordinate_z(atom_226_17,0.0000).
atom_symbol(atom_226_17,c).
mass_difference(atom_226_17,0).
charge(atom_226_17,0).
atom_atom_mapping_number(atom_226_17,0).
is_atom(atom_226_18).
atom_number(molecule226,atom_226_18,18).
atom_coordinate_x(atom_226_18,1.1482).
atom_coordinate_y(atom_226_18,-3.3982).
atom_coordinate_z(atom_226_18,0.0000).
atom_symbol(atom_226_18,c).
mass_difference(atom_226_18,0).
charge(atom_226_18,0).
atom_atom_mapping_number(atom_226_18,0).
is_atom(atom_226_19).
atom_number(molecule226,atom_226_19,19).
atom_coordinate_x(atom_226_19,9.2783).
atom_coordinate_y(atom_226_19,-0.0464).
atom_coordinate_z(atom_226_19,0.0000).
atom_symbol(atom_226_19,o).
mass_difference(atom_226_19,0).
charge(atom_226_19,0).
atom_atom_mapping_number(atom_226_19,0).
is_atom(atom_226_20).
atom_number(molecule226,atom_226_20,20).
atom_coordinate_x(atom_226_20,11.5979).
atom_coordinate_y(atom_226_20,-4.0709).
atom_coordinate_z(atom_226_20,0.0000).
atom_symbol(atom_226_20,o).
mass_difference(atom_226_20,0).
charge(atom_226_20,0).
atom_atom_mapping_number(atom_226_20,0).
is_atom(atom_226_21).
atom_number(molecule226,atom_226_21,21).
atom_coordinate_x(atom_226_21,6.9588).
atom_coordinate_y(atom_226_21,-0.3479).
atom_coordinate_z(atom_226_21,0.0000).
atom_symbol(atom_226_21,o).
mass_difference(atom_226_21,0).
charge(atom_226_21,0).
atom_atom_mapping_number(atom_226_21,0).
is_atom(atom_226_22).
atom_number(molecule226,atom_226_22,22).
atom_coordinate_x(atom_226_22,4.6276).
atom_coordinate_y(atom_226_22,0.0000).
atom_coordinate_z(atom_226_22,0.0000).
atom_symbol(atom_226_22,c).
mass_difference(atom_226_22,0).
charge(atom_226_22,0).
atom_atom_mapping_number(atom_226_22,0).
is_atom(atom_226_23).
atom_number(molecule226,atom_226_23,23).
atom_coordinate_x(atom_226_23,0.0000).
atom_coordinate_y(atom_226_23,-4.0593).
atom_coordinate_z(atom_226_23,0.0000).
atom_symbol(atom_226_23,o).
mass_difference(atom_226_23,0).
charge(atom_226_23,0).
atom_atom_mapping_number(atom_226_23,0).
dsstox_rid(molecule226,22533).
dsstox_cid(molecule226,2533).
dsstox_generic_sid(molecule226,22533).
% constf838359aab05a322823acefa6f5b8c10eadd44dfea970bd56adf349b --> 226_NCTRER_v4b
dsstox_fileid(molecule226,constf838359aab05a322823acefa6f5b8c10eadd44dfea970bd56adf349b).
structure_formula(molecule226,c18h24o5).
structure_molecularweight(molecule226,320.3802).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule226,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule226,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule226,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const04b6d16bda1fd8eb803d0075521546e6b4866b4276a0fae875c6d171 --> beta zearalenol
testsubstance_chemicalname(molecule226,const04b6d16bda1fd8eb803d0075521546e6b4866b4276a0fae875c6d171).
% const4c904e114d41c68d1f703091a69d8d87257b9d5d25be1c7ea42136ab --> 71030-11-0
testsubstance_casrn(molecule226,const4c904e114d41c68d1f703091a69d8d87257b9d5d25be1c7ea42136ab).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule226,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule226,stereochem).
% const2ec35a6167ca9295559e29eb3553d6c3231a4f84a3f35bcfd9f2ef13 --> (3R,7S,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
structure_chemicalname_iupac(molecule226,const2ec35a6167ca9295559e29eb3553d6c3231a4f84a3f35bcfd9f2ef13).
% const7537d68fe0344709d7414f2e48cd7612f61b9a652cc8904f603c7e78 --> C1(C2=C(C=C(C=C2/C=C/CCC[C@H](O)CCC[C@@H](O1)C)O)O)=O
structure_smiles(molecule226,const7537d68fe0344709d7414f2e48cd7612f61b9a652cc8904f603c7e78).
% const7537d68fe0344709d7414f2e48cd7612f61b9a652cc8904f603c7e78 --> C1(C2=C(C=C(C=C2/C=C/CCC[C@H](O)CCC[C@@H](O1)C)O)O)=O
structure_parent_smiles(molecule226,const7537d68fe0344709d7414f2e48cd7612f61b9a652cc8904f603c7e78).
% constcc01c3b37c04748a57b1c801a27b26006da750965c2edbdb9ff42377 --> InChI=1/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14-/m1/s1
structure_inchi(molecule226,constcc01c3b37c04748a57b1c801a27b26006da750965c2edbdb9ff42377).
% const5ac80062a296716295c40c96ae2a6dd79803e911b871a9d5e1981e36 --> FPQFYIAXQDXNOR-SXIUOJOQBY
structure_inchikey(molecule226,const5ac80062a296716295c40c96ae2a6dd79803e911b871a9d5e1981e36).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule226,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule226,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule226,rat).
% const0ef163b805c75c3ea240ae071eeb4f00f2ab0c454a07ce1a62aec957 --> Phytoestrogens Mycoestrogens
chemclass_erb(molecule226,const0ef163b805c75c3ea240ae071eeb4f00f2ab0c454a07ce1a62aec957).
er_rba(molecule226,0.204).
log_er_rba(molecule226,-0.69).
mean_er_rba_chemclass(molecule226,0.019).
f1_ring(molecule226,1).
f2_aromaticring(molecule226,1).
f3_phenolicring(molecule226,1).
f4_heteroatom(molecule226,0).
f5_phenol3nphenyl(molecule226,0).
f6_otherkeyfeatures(molecule226,1).
logp(molecule226,4.09).
% const887a09b59ea153b222bedb4b09e1d88548694c8561401ca231f338cd --> same 2D structure alpha form [36455-72-8]
note_nctrer(molecule226,const887a09b59ea153b222bedb4b09e1d88548694c8561401ca231f338cd).
number_of_atoms(molecule227,7).
number_of_bonds(molecule227,7).
number_of_atom_lists(molecule227,0).
has_binding_with(atom_227_1,atom_227_2).
first_bound_atom(bond4697,atom_227_1).
second_bound_atom(bond4697,atom_227_2).
double_bond(bond4697).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4697).
either_ring_or_chain_topology(bond4697).
unmarked(bond4697).
has_binding_with(atom_227_2,atom_227_3).
first_bound_atom(bond4698,atom_227_2).
second_bound_atom(bond4698,atom_227_3).
single_bond(bond4698).
non_stereo_bond(bond4698).
either_ring_or_chain_topology(bond4698).
unmarked(bond4698).
has_binding_with(atom_227_3,atom_227_4).
first_bound_atom(bond4699,atom_227_3).
second_bound_atom(bond4699,atom_227_4).
double_bond(bond4699).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4699).
either_ring_or_chain_topology(bond4699).
unmarked(bond4699).
has_binding_with(atom_227_3,atom_227_7).
first_bound_atom(bond4700,atom_227_3).
second_bound_atom(bond4700,atom_227_7).
single_bond(bond4700).
non_stereo_bond(bond4700).
either_ring_or_chain_topology(bond4700).
unmarked(bond4700).
has_binding_with(atom_227_4,atom_227_5).
first_bound_atom(bond4701,atom_227_4).
second_bound_atom(bond4701,atom_227_5).
single_bond(bond4701).
non_stereo_bond(bond4701).
either_ring_or_chain_topology(bond4701).
unmarked(bond4701).
has_binding_with(atom_227_5,atom_227_6).
first_bound_atom(bond4702,atom_227_5).
second_bound_atom(bond4702,atom_227_6).
double_bond(bond4702).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4702).
either_ring_or_chain_topology(bond4702).
unmarked(bond4702).
has_binding_with(atom_227_6,atom_227_7).
first_bound_atom(bond4703,atom_227_6).
second_bound_atom(bond4703,atom_227_7).
single_bond(bond4703).
non_stereo_bond(bond4703).
either_ring_or_chain_topology(bond4703).
unmarked(bond4703).
is_atom(atom_227_1).
atom_number(molecule227,atom_227_1,1).
atom_coordinate_x(atom_227_1,0.0000).
atom_coordinate_y(atom_227_1,-1.5998).
atom_coordinate_z(atom_227_1,0.0000).
atom_symbol(atom_227_1,o).
mass_difference(atom_227_1,0).
charge(atom_227_1,0).
atom_atom_mapping_number(atom_227_1,0).
is_atom(atom_227_2).
atom_number(molecule227,atom_227_2,2).
atom_coordinate_x(atom_227_2,1.1503).
atom_coordinate_y(atom_227_2,-2.2653).
atom_coordinate_z(atom_227_2,0.0000).
atom_symbol(atom_227_2,c).
mass_difference(atom_227_2,0).
charge(atom_227_2,0).
atom_atom_mapping_number(atom_227_2,0).
is_atom(atom_227_3).
atom_number(molecule227,atom_227_3,3).
atom_coordinate_x(atom_227_3,2.3050).
atom_coordinate_y(atom_227_3,-1.5998).
atom_coordinate_z(atom_227_3,0.0000).
atom_symbol(atom_227_3,c).
mass_difference(atom_227_3,0).
charge(atom_227_3,0).
atom_atom_mapping_number(atom_227_3,0).
is_atom(atom_227_4).
atom_number(molecule227,atom_227_4,4).
atom_coordinate_x(atom_227_4,2.4416).
atom_coordinate_y(atom_227_4,-0.2777).
atom_coordinate_z(atom_227_4,0.0000).
atom_symbol(atom_227_4,c).
mass_difference(atom_227_4,0).
charge(atom_227_4,0).
atom_atom_mapping_number(atom_227_4,0).
is_atom(atom_227_5).
atom_number(molecule227,atom_227_5,5).
atom_coordinate_x(atom_227_5,3.7417).
atom_coordinate_y(atom_227_5,0.0000).
atom_coordinate_z(atom_227_5,0.0000).
atom_symbol(atom_227_5,c).
mass_difference(atom_227_5,0).
charge(atom_227_5,0).
atom_atom_mapping_number(atom_227_5,0).
is_atom(atom_227_6).
atom_number(molecule227,atom_227_6,6).
atom_coordinate_x(atom_227_6,4.4072).
atom_coordinate_y(atom_227_6,-1.1547).
atom_coordinate_z(atom_227_6,0.0000).
atom_symbol(atom_227_6,c).
mass_difference(atom_227_6,0).
charge(atom_227_6,0).
atom_atom_mapping_number(atom_227_6,0).
is_atom(atom_227_7).
atom_number(molecule227,atom_227_7,7).
atom_coordinate_x(atom_227_7,3.5169).
atom_coordinate_y(atom_227_7,-2.1419).
atom_coordinate_z(atom_227_7,0.0000).
atom_symbol(atom_227_7,o).
mass_difference(atom_227_7,0).
charge(atom_227_7,0).
atom_atom_mapping_number(atom_227_7,0).
dsstox_rid(molecule227,22534).
dsstox_cid(molecule227,647).
dsstox_generic_sid(molecule227,20647).
% constbf72f7bab32d600ae492caf58229cf8d176fa76831a228b5f54e6421 --> 227_NCTRER_v4b
dsstox_fileid(molecule227,constbf72f7bab32d600ae492caf58229cf8d176fa76831a228b5f54e6421).
structure_formula(molecule227,c5h4o2).
structure_molecularweight(molecule227,96.0841).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule227,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule227,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule227,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constd14017d61f6afa7569754b5cd3d1217805ed67f8c9a15d06671373b7 --> 2-furaldehyde
testsubstance_chemicalname(molecule227,constd14017d61f6afa7569754b5cd3d1217805ed67f8c9a15d06671373b7).
% const53ba0b4147ed5189820d3e1120ee92f5bc63a2b0cd30af0f32f02473 --> 98-01-1
testsubstance_casrn(molecule227,const53ba0b4147ed5189820d3e1120ee92f5bc63a2b0cd30af0f32f02473).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule227,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% constd14017d61f6afa7569754b5cd3d1217805ed67f8c9a15d06671373b7 --> 2-furaldehyde
structure_chemicalname_iupac(molecule227,constd14017d61f6afa7569754b5cd3d1217805ed67f8c9a15d06671373b7).
% const643556c5a6060ffa4678c4609951ca3ac3a7b3c7f9b0ea95420c57e3 --> O=CC1=CC=CO1
structure_smiles(molecule227,const643556c5a6060ffa4678c4609951ca3ac3a7b3c7f9b0ea95420c57e3).
% const643556c5a6060ffa4678c4609951ca3ac3a7b3c7f9b0ea95420c57e3 --> O=CC1=CC=CO1
structure_parent_smiles(molecule227,const643556c5a6060ffa4678c4609951ca3ac3a7b3c7f9b0ea95420c57e3).
% constedae97a7dcadb4a1203d38832b70eddd8a821c757905384e84445449 --> InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
structure_inchi(molecule227,constedae97a7dcadb4a1203d38832b70eddd8a821c757905384e84445449).
% constc589f898af967d03874362ba58ab8e42753066650047fd83314ca3c8 --> HYBBIBNJHNGZAN-UHFFFAOYAD
structure_inchikey(molecule227,constc589f898af967d03874362ba58ab8e42753066650047fd83314ca3c8).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule227,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule227,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule227,rat).
chemclass_erb(molecule227,misc).
er_rba(molecule227,0).
log_er_rba(molecule227,-10000).
f1_ring(molecule227,1).
f2_aromaticring(molecule227,1).
f3_phenolicring(molecule227,0).
f4_heteroatom(molecule227,0).
f5_phenol3nphenyl(molecule227,0).
f6_otherkeyfeatures(molecule227,0).
logp(molecule227,0.83).
number_of_atoms(molecule228,11).
number_of_bonds(molecule228,12).
number_of_atom_lists(molecule228,0).
has_binding_with(atom_228_1,atom_228_10).
first_bound_atom(bond4704,atom_228_1).
second_bound_atom(bond4704,atom_228_10).
single_bond(bond4704).
non_stereo_bond(bond4704).
either_ring_or_chain_topology(bond4704).
unmarked(bond4704).
has_binding_with(atom_228_1,atom_228_7).
first_bound_atom(bond4705,atom_228_1).
second_bound_atom(bond4705,atom_228_7).
single_bond(bond4705).
non_stereo_bond(bond4705).
either_ring_or_chain_topology(bond4705).
unmarked(bond4705).
has_binding_with(atom_228_2,atom_228_3).
first_bound_atom(bond4706,atom_228_2).
second_bound_atom(bond4706,atom_228_3).
single_bond(bond4706).
non_stereo_bond(bond4706).
either_ring_or_chain_topology(bond4706).
unmarked(bond4706).
has_binding_with(atom_228_2,atom_228_7).
first_bound_atom(bond4707,atom_228_2).
second_bound_atom(bond4707,atom_228_7).
single_bond(bond4707).
non_stereo_bond(bond4707).
either_ring_or_chain_topology(bond4707).
unmarked(bond4707).
has_binding_with(atom_228_3,atom_228_4).
first_bound_atom(bond4708,atom_228_3).
second_bound_atom(bond4708,atom_228_4).
single_bond(bond4708).
non_stereo_bond(bond4708).
either_ring_or_chain_topology(bond4708).
unmarked(bond4708).
has_binding_with(atom_228_3,atom_228_5).
first_bound_atom(bond4709,atom_228_3).
second_bound_atom(bond4709,atom_228_5).
single_bond(bond4709).
non_stereo_bond(bond4709).
either_ring_or_chain_topology(bond4709).
unmarked(bond4709).
has_binding_with(atom_228_3,atom_228_6).
first_bound_atom(bond4710,atom_228_3).
second_bound_atom(bond4710,atom_228_6).
single_bond(bond4710).
non_stereo_bond(bond4710).
either_ring_or_chain_topology(bond4710).
unmarked(bond4710).
has_binding_with(atom_228_6,atom_228_9).
first_bound_atom(bond4711,atom_228_6).
second_bound_atom(bond4711,atom_228_9).
single_bond(bond4711).
non_stereo_bond(bond4711).
either_ring_or_chain_topology(bond4711).
unmarked(bond4711).
has_binding_with(atom_228_6,atom_228_10).
first_bound_atom(bond4712,atom_228_6).
second_bound_atom(bond4712,atom_228_10).
single_bond(bond4712).
non_stereo_bond(bond4712).
either_ring_or_chain_topology(bond4712).
unmarked(bond4712).
has_binding_with(atom_228_7,atom_228_8).
first_bound_atom(bond4713,atom_228_7).
second_bound_atom(bond4713,atom_228_8).
single_bond(bond4713).
non_stereo_bond(bond4713).
either_ring_or_chain_topology(bond4713).
unmarked(bond4713).
has_binding_with(atom_228_7,atom_228_11).
first_bound_atom(bond4714,atom_228_7).
second_bound_atom(bond4714,atom_228_11).
single_bond(bond4714).
non_stereo_bond(bond4714).
either_ring_or_chain_topology(bond4714).
unmarked(bond4714).
has_binding_with(atom_228_8,atom_228_9).
first_bound_atom(bond4715,atom_228_8).
second_bound_atom(bond4715,atom_228_9).
single_bond(bond4715).
non_stereo_bond(bond4715).
either_ring_or_chain_topology(bond4715).
unmarked(bond4715).
is_atom(atom_228_1).
atom_number(molecule228,atom_228_1,1).
atom_coordinate_x(atom_228_1,1.5616).
atom_coordinate_y(atom_228_1,0.0000).
atom_coordinate_z(atom_228_1,0.0000).
atom_symbol(atom_228_1,c).
mass_difference(atom_228_1,0).
charge(atom_228_1,0).
atom_atom_mapping_number(atom_228_1,0).
is_atom(atom_228_2).
atom_number(molecule228,atom_228_2,2).
atom_coordinate_x(atom_228_2,0.1703).
atom_coordinate_y(atom_228_2,-2.4213).
atom_coordinate_z(atom_228_2,0.0000).
atom_symbol(atom_228_2,o).
mass_difference(atom_228_2,0).
charge(atom_228_2,0).
atom_atom_mapping_number(atom_228_2,0).
is_atom(atom_228_3).
atom_number(molecule228,atom_228_3,3).
atom_coordinate_x(atom_228_3,1.0134).
atom_coordinate_y(atom_228_3,-2.9529).
atom_coordinate_z(atom_228_3,0.0000).
atom_symbol(atom_228_3,c).
mass_difference(atom_228_3,0).
charge(atom_228_3,0).
atom_atom_mapping_number(atom_228_3,0).
is_atom(atom_228_4).
atom_number(molecule228,atom_228_4,4).
atom_coordinate_x(atom_228_4,0.0000).
atom_coordinate_y(atom_228_4,-4.0825).
atom_coordinate_z(atom_228_4,0.0000).
atom_symbol(atom_228_4,c).
mass_difference(atom_228_4,0).
charge(atom_228_4,0).
atom_atom_mapping_number(atom_228_4,0).
is_atom(atom_228_5).
atom_number(molecule228,atom_228_5,5).
atom_coordinate_x(atom_228_5,1.6322).
atom_coordinate_y(atom_228_5,-4.1531).
atom_coordinate_z(atom_228_5,0.0000).
atom_symbol(atom_228_5,c).
mass_difference(atom_228_5,0).
charge(atom_228_5,0).
atom_atom_mapping_number(atom_228_5,0).
is_atom(atom_228_6).
atom_number(molecule228,atom_228_6,6).
atom_coordinate_x(atom_228_6,1.9893).
atom_coordinate_y(atom_228_6,-2.2842).
atom_coordinate_z(atom_228_6,0.0000).
atom_symbol(atom_228_6,c).
mass_difference(atom_228_6,0).
charge(atom_228_6,0).
atom_atom_mapping_number(atom_228_6,0).
is_atom(atom_228_7).
atom_number(molecule228,atom_228_7,7).
atom_coordinate_x(atom_228_7,1.5616).
atom_coordinate_y(atom_228_7,-1.6114).
atom_coordinate_z(atom_228_7,0.0000).
atom_symbol(atom_228_7,c).
mass_difference(atom_228_7,0).
charge(atom_228_7,0).
atom_atom_mapping_number(atom_228_7,0).
is_atom(atom_228_8).
atom_number(molecule228,atom_228_8,8).
atom_coordinate_x(atom_228_8,3.1730).
atom_coordinate_y(atom_228_8,-2.1472).
atom_coordinate_z(atom_228_8,0.0000).
atom_symbol(atom_228_8,c).
mass_difference(atom_228_8,0).
charge(atom_228_8,0).
atom_atom_mapping_number(atom_228_8,0).
is_atom(atom_228_9).
atom_number(molecule228,atom_228_9,9).
atom_coordinate_x(atom_228_9,3.3308).
atom_coordinate_y(atom_228_9,-2.9529).
atom_coordinate_z(atom_228_9,0.0000).
atom_symbol(atom_228_9,c).
mass_difference(atom_228_9,0).
charge(atom_228_9,0).
atom_atom_mapping_number(atom_228_9,0).
is_atom(atom_228_10).
atom_number(molecule228,atom_228_10,10).
atom_coordinate_x(atom_228_10,1.9893).
atom_coordinate_y(atom_228_10,-0.4818).
atom_coordinate_z(atom_228_10,0.0000).
atom_symbol(atom_228_10,c).
mass_difference(atom_228_10,0).
charge(atom_228_10,0).
atom_atom_mapping_number(atom_228_10,0).
is_atom(atom_228_11).
atom_number(molecule228,atom_228_11,11).
atom_coordinate_x(atom_228_11,0.4818).
atom_coordinate_y(atom_228_11,-1.0300).
atom_coordinate_z(atom_228_11,0.0000).
atom_symbol(atom_228_11,c).
mass_difference(atom_228_11,0).
charge(atom_228_11,0).
atom_atom_mapping_number(atom_228_11,0).
dsstox_rid(molecule228,22535).
dsstox_cid(molecule228,616).
dsstox_generic_sid(molecule228,20616).
% const06eeb2d9f7a35bde9b22102212dcba31c6a264c2ede03ae28b592374 --> 228_NCTRER_v4b
dsstox_fileid(molecule228,const06eeb2d9f7a35bde9b22102212dcba31c6a264c2ede03ae28b592374).
structure_formula(molecule228,c10h18o).
structure_molecularweight(molecule228,154.2493).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule228,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule228,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule228,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
testsubstance_chemicalname(molecule228,cineole).
% const6f74980f46a9c298a94e801f8c40548ff2bda1d0e1edf312852ee212 --> 470-82-6
testsubstance_casrn(molecule228,const6f74980f46a9c298a94e801f8c40548ff2bda1d0e1edf312852ee212).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule228,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
chemicalnote(molecule228,stereochem).
% const5b5cad966fadd5a69ee77af992a110dd971cfc0d8eabcd416cc77cbd --> 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
structure_chemicalname_iupac(molecule228,const5b5cad966fadd5a69ee77af992a110dd971cfc0d8eabcd416cc77cbd).
% conste85a9f168b8f95f51d620285d8ba7a9cf2bb53bc4ade9ad7f9cb8c85 --> CC2(C)OC1(C)CCC2CC1
structure_smiles(molecule228,conste85a9f168b8f95f51d620285d8ba7a9cf2bb53bc4ade9ad7f9cb8c85).
% conste85a9f168b8f95f51d620285d8ba7a9cf2bb53bc4ade9ad7f9cb8c85 --> CC2(C)OC1(C)CCC2CC1
structure_parent_smiles(molecule228,conste85a9f168b8f95f51d620285d8ba7a9cf2bb53bc4ade9ad7f9cb8c85).
% const6d16daab903bc5a609eb7df69f4a5c2de6b9acfc150fd261425b105e --> InChI=1/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
structure_inchi(molecule228,const6d16daab903bc5a609eb7df69f4a5c2de6b9acfc150fd261425b105e).
% const633bde7591b6471df1d5d2cbf13a48ad8d60985787f412ce00dbff1a --> WEEGYLXZBRQIMU-UHFFFAOYAY
structure_inchikey(molecule228,const633bde7591b6471df1d5d2cbf13a48ad8d60985787f412ce00dbff1a).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule228,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule228,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule228,rat).
chemclass_erb(molecule228,misc).
er_rba(molecule228,0).
log_er_rba(molecule228,-10000).
f1_ring(molecule228,1).
f2_aromaticring(molecule228,0).
f3_phenolicring(molecule228,0).
f4_heteroatom(molecule228,1).
f5_phenol3nphenyl(molecule228,0).
f6_otherkeyfeatures(molecule228,0).
logp(molecule228,3.13).
number_of_atoms(molecule229,16).
number_of_bonds(molecule229,17).
number_of_atom_lists(molecule229,0).
has_binding_with(atom_229_1,atom_229_2).
first_bound_atom(bond4716,atom_229_1).
second_bound_atom(bond4716,atom_229_2).
single_bond(bond4716).
non_stereo_bond(bond4716).
either_ring_or_chain_topology(bond4716).
unmarked(bond4716).
has_binding_with(atom_229_1,atom_229_9).
first_bound_atom(bond4717,atom_229_1).
second_bound_atom(bond4717,atom_229_9).
single_bond(bond4717).
non_stereo_bond(bond4717).
either_ring_or_chain_topology(bond4717).
unmarked(bond4717).
has_binding_with(atom_229_1,atom_229_15).
first_bound_atom(bond4718,atom_229_1).
second_bound_atom(bond4718,atom_229_15).
single_bond(bond4718).
non_stereo_bond(bond4718).
either_ring_or_chain_topology(bond4718).
unmarked(bond4718).
has_binding_with(atom_229_1,atom_229_16).
first_bound_atom(bond4719,atom_229_1).
second_bound_atom(bond4719,atom_229_16).
single_bond(bond4719).
non_stereo_bond(bond4719).
either_ring_or_chain_topology(bond4719).
unmarked(bond4719).
has_binding_with(atom_229_2,atom_229_3).
first_bound_atom(bond4720,atom_229_2).
second_bound_atom(bond4720,atom_229_3).
double_bond(bond4720).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4720).
either_ring_or_chain_topology(bond4720).
unmarked(bond4720).
has_binding_with(atom_229_2,atom_229_7).
first_bound_atom(bond4721,atom_229_2).
second_bound_atom(bond4721,atom_229_7).
single_bond(bond4721).
non_stereo_bond(bond4721).
either_ring_or_chain_topology(bond4721).
unmarked(bond4721).
has_binding_with(atom_229_3,atom_229_4).
first_bound_atom(bond4722,atom_229_3).
second_bound_atom(bond4722,atom_229_4).
single_bond(bond4722).
non_stereo_bond(bond4722).
either_ring_or_chain_topology(bond4722).
unmarked(bond4722).
has_binding_with(atom_229_4,atom_229_5).
first_bound_atom(bond4723,atom_229_4).
second_bound_atom(bond4723,atom_229_5).
double_bond(bond4723).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4723).
either_ring_or_chain_topology(bond4723).
unmarked(bond4723).
has_binding_with(atom_229_5,atom_229_6).
first_bound_atom(bond4724,atom_229_5).
second_bound_atom(bond4724,atom_229_6).
single_bond(bond4724).
non_stereo_bond(bond4724).
either_ring_or_chain_topology(bond4724).
unmarked(bond4724).
has_binding_with(atom_229_5,atom_229_8).
first_bound_atom(bond4725,atom_229_5).
second_bound_atom(bond4725,atom_229_8).
single_bond(bond4725).
non_stereo_bond(bond4725).
either_ring_or_chain_topology(bond4725).
unmarked(bond4725).
has_binding_with(atom_229_6,atom_229_7).
first_bound_atom(bond4726,atom_229_6).
second_bound_atom(bond4726,atom_229_7).
double_bond(bond4726).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4726).
either_ring_or_chain_topology(bond4726).
unmarked(bond4726).
has_binding_with(atom_229_9,atom_229_10).
first_bound_atom(bond4727,atom_229_9).
second_bound_atom(bond4727,atom_229_10).
single_bond(bond4727).
non_stereo_bond(bond4727).
either_ring_or_chain_topology(bond4727).
unmarked(bond4727).
has_binding_with(atom_229_9,atom_229_14).
first_bound_atom(bond4728,atom_229_9).
second_bound_atom(bond4728,atom_229_14).
double_bond(bond4728).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4728).
either_ring_or_chain_topology(bond4728).
unmarked(bond4728).
has_binding_with(atom_229_10,atom_229_11).
first_bound_atom(bond4729,atom_229_10).
second_bound_atom(bond4729,atom_229_11).
double_bond(bond4729).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4729).
either_ring_or_chain_topology(bond4729).
unmarked(bond4729).
has_binding_with(atom_229_11,atom_229_12).
first_bound_atom(bond4730,atom_229_11).
second_bound_atom(bond4730,atom_229_12).
single_bond(bond4730).
non_stereo_bond(bond4730).
either_ring_or_chain_topology(bond4730).
unmarked(bond4730).
has_binding_with(atom_229_12,atom_229_13).
first_bound_atom(bond4731,atom_229_12).
second_bound_atom(bond4731,atom_229_13).
double_bond(bond4731).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4731).
either_ring_or_chain_topology(bond4731).
unmarked(bond4731).
has_binding_with(atom_229_13,atom_229_14).
first_bound_atom(bond4732,atom_229_13).
second_bound_atom(bond4732,atom_229_14).
single_bond(bond4732).
non_stereo_bond(bond4732).
either_ring_or_chain_topology(bond4732).
unmarked(bond4732).
is_atom(atom_229_1).
atom_number(molecule229,atom_229_1,1).
atom_coordinate_x(atom_229_1,2.6600).
atom_coordinate_y(atom_229_1,-1.1556).
atom_coordinate_z(atom_229_1,0.0000).
atom_symbol(atom_229_1,c).
mass_difference(atom_229_1,0).
charge(atom_229_1,0).
atom_atom_mapping_number(atom_229_1,0).
is_atom(atom_229_2).
atom_number(molecule229,atom_229_2,2).
atom_coordinate_x(atom_229_2,3.8155).
atom_coordinate_y(atom_229_2,-1.8169).
atom_coordinate_z(atom_229_2,0.0000).
atom_symbol(atom_229_2,c).
mass_difference(atom_229_2,0).
charge(atom_229_2,0).
atom_atom_mapping_number(atom_229_2,0).
is_atom(atom_229_3).
atom_number(molecule229,atom_229_3,3).
atom_coordinate_x(atom_229_3,4.9638).
atom_coordinate_y(atom_229_3,-1.1556).
atom_coordinate_z(atom_229_3,0.0000).
atom_symbol(atom_229_3,c).
mass_difference(atom_229_3,0).
charge(atom_229_3,0).
atom_atom_mapping_number(atom_229_3,0).
is_atom(atom_229_4).
atom_number(molecule229,atom_229_4,4).
atom_coordinate_x(atom_229_4,6.1194).
atom_coordinate_y(atom_229_4,-1.8169).
atom_coordinate_z(atom_229_4,0.0000).
atom_symbol(atom_229_4,c).
mass_difference(atom_229_4,0).
charge(atom_229_4,0).
atom_atom_mapping_number(atom_229_4,0).
is_atom(atom_229_5).
atom_number(molecule229,atom_229_5,5).
atom_coordinate_x(atom_229_5,6.1194).
atom_coordinate_y(atom_229_5,-3.1469).
atom_coordinate_z(atom_229_5,0.0000).
atom_symbol(atom_229_5,c).
mass_difference(atom_229_5,0).
charge(atom_229_5,0).
atom_atom_mapping_number(atom_229_5,0).
is_atom(atom_229_6).
atom_number(molecule229,atom_229_6,6).
atom_coordinate_x(atom_229_6,4.9638).
atom_coordinate_y(atom_229_6,-3.8155).
atom_coordinate_z(atom_229_6,0.0000).
atom_symbol(atom_229_6,c).
mass_difference(atom_229_6,0).
charge(atom_229_6,0).
atom_atom_mapping_number(atom_229_6,0).
is_atom(atom_229_7).
atom_number(molecule229,atom_229_7,7).
atom_coordinate_x(atom_229_7,3.8155).
atom_coordinate_y(atom_229_7,-3.1469).
atom_coordinate_z(atom_229_7,0.0000).
atom_symbol(atom_229_7,c).
mass_difference(atom_229_7,0).
charge(atom_229_7,0).
atom_atom_mapping_number(atom_229_7,0).
is_atom(atom_229_8).
atom_number(molecule229,atom_229_8,8).
atom_coordinate_x(atom_229_8,7.2677).
atom_coordinate_y(atom_229_8,-3.8155).
atom_coordinate_z(atom_229_8,0.0000).
atom_symbol(atom_229_8,o).
mass_difference(atom_229_8,0).
charge(atom_229_8,0).
atom_atom_mapping_number(atom_229_8,0).
is_atom(atom_229_9).
atom_number(molecule229,atom_229_9,9).
atom_coordinate_x(atom_229_9,1.9986).
atom_coordinate_y(atom_229_9,-2.3039).
atom_coordinate_z(atom_229_9,0.0000).
atom_symbol(atom_229_9,c).
mass_difference(atom_229_9,0).
charge(atom_229_9,0).
atom_atom_mapping_number(atom_229_9,0).
is_atom(atom_229_10).
atom_number(molecule229,atom_229_10,10).
atom_coordinate_x(atom_229_10,2.6600).
atom_coordinate_y(atom_229_10,-3.4594).
atom_coordinate_z(atom_229_10,0.0000).
atom_symbol(atom_229_10,c).
mass_difference(atom_229_10,0).
charge(atom_229_10,0).
atom_atom_mapping_number(atom_229_10,0).
is_atom(atom_229_11).
atom_number(molecule229,atom_229_11,11).
atom_coordinate_x(atom_229_11,1.9986).
atom_coordinate_y(atom_229_11,-4.6077).
atom_coordinate_z(atom_229_11,0.0000).
atom_symbol(atom_229_11,c).
mass_difference(atom_229_11,0).
charge(atom_229_11,0).
atom_atom_mapping_number(atom_229_11,0).
is_atom(atom_229_12).
atom_number(molecule229,atom_229_12,12).
atom_coordinate_x(atom_229_12,0.6686).
atom_coordinate_y(atom_229_12,-4.6077).
atom_coordinate_z(atom_229_12,0.0000).
atom_symbol(atom_229_12,c).
mass_difference(atom_229_12,0).
charge(atom_229_12,0).
atom_atom_mapping_number(atom_229_12,0).
is_atom(atom_229_13).
atom_number(molecule229,atom_229_13,13).
atom_coordinate_x(atom_229_13,0.0000).
atom_coordinate_y(atom_229_13,-3.4594).
atom_coordinate_z(atom_229_13,0.0000).
atom_symbol(atom_229_13,c).
mass_difference(atom_229_13,0).
charge(atom_229_13,0).
atom_atom_mapping_number(atom_229_13,0).
is_atom(atom_229_14).
atom_number(molecule229,atom_229_14,14).
atom_coordinate_x(atom_229_14,0.6686).
atom_coordinate_y(atom_229_14,-2.3039).
atom_coordinate_z(atom_229_14,0.0000).
atom_symbol(atom_229_14,c).
mass_difference(atom_229_14,0).
charge(atom_229_14,0).
atom_atom_mapping_number(atom_229_14,0).
is_atom(atom_229_15).
atom_number(molecule229,atom_229_15,15).
atom_coordinate_x(atom_229_15,1.5117).
atom_coordinate_y(atom_229_15,-0.4869).
atom_coordinate_z(atom_229_15,0.0000).
atom_symbol(atom_229_15,c).
mass_difference(atom_229_15,0).
charge(atom_229_15,0).
atom_atom_mapping_number(atom_229_15,0).
is_atom(atom_229_16).
atom_number(molecule229,atom_229_16,16).
atom_coordinate_x(atom_229_16,3.3286).
atom_coordinate_y(atom_229_16,0.0000).
atom_coordinate_z(atom_229_16,0.0000).
atom_symbol(atom_229_16,c).
mass_difference(atom_229_16,0).
charge(atom_229_16,0).
atom_atom_mapping_number(atom_229_16,0).
dsstox_rid(molecule229,22536).
dsstox_cid(molecule229,2536).
dsstox_generic_sid(molecule229,22536).
% const2c51eb07d7fcd66163fa50599e8e523a800f1b01fc72a3f65a3f5734 --> 229_NCTRER_v4b
dsstox_fileid(molecule229,const2c51eb07d7fcd66163fa50599e8e523a800f1b01fc72a3f65a3f5734).
structure_formula(molecule229,c15h16o).
structure_molecularweight(molecule229,212.2908).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule229,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule229,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule229,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% const800f2816f2b28f018e3816a275a64684cd70f9bc788684ff8ac604f5 --> p-cumyl phenol
testsubstance_chemicalname(molecule229,const800f2816f2b28f018e3816a275a64684cd70f9bc788684ff8ac604f5).
% const1394dd7792b88fcb0b6bdf7d928e61595c2da94aab7cca9aadcf3c9b --> 599-64-4
testsubstance_casrn(molecule229,const1394dd7792b88fcb0b6bdf7d928e61595c2da94aab7cca9aadcf3c9b).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule229,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const0e87936390925a750ef63dc3db49387d1a53430a28dbd5f70789f076 --> 4-(1-methyl-1-phenylethyl)phenol
structure_chemicalname_iupac(molecule229,const0e87936390925a750ef63dc3db49387d1a53430a28dbd5f70789f076).
% const4edc2ea8943e65c127074c7ecd7ebcaa324684adb783b299db3fe703 --> C(C1=CC=C(C=C1)O)(C2C=CC=CC=2)(C)C
structure_smiles(molecule229,const4edc2ea8943e65c127074c7ecd7ebcaa324684adb783b299db3fe703).
% const4edc2ea8943e65c127074c7ecd7ebcaa324684adb783b299db3fe703 --> C(C1=CC=C(C=C1)O)(C2C=CC=CC=2)(C)C
structure_parent_smiles(molecule229,const4edc2ea8943e65c127074c7ecd7ebcaa324684adb783b299db3fe703).
% const7932149cb814681e8634a6671df027d063fcac10f3da64241a865239 --> InChI=1/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3
structure_inchi(molecule229,const7932149cb814681e8634a6671df027d063fcac10f3da64241a865239).
% conste036e5ab5f5c02058be5b701028dbe162599cf2f5c23697c6a7d74e2 --> QBDSZLJBMIMQRS-UHFFFAOYAW
structure_inchikey(molecule229,conste036e5ab5f5c02058be5b701028dbe162599cf2f5c23697c6a7d74e2).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule229,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule229,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule229,rat).
% const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162 --> Diphenylmethanes Diphenolalkanes
chemclass_erb(molecule229,const33d2771fbb81eda2ce7547361f8ef56946008dd7ac4a4f925a7ad162).
er_rba(molecule229,0.00501).
log_er_rba(molecule229,-2.3).
mean_er_rba_chemclass(molecule229,0.0087).
f1_ring(molecule229,1).
f2_aromaticring(molecule229,1).
f3_phenolicring(molecule229,1).
f4_heteroatom(molecule229,0).
f5_phenol3nphenyl(molecule229,1).
f6_otherkeyfeatures(molecule229,0).
logp(molecule229,4.12).
number_of_atoms(molecule230,19).
number_of_bonds(molecule230,20).
number_of_atom_lists(molecule230,0).
has_binding_with(atom_230_1,atom_230_2).
first_bound_atom(bond4733,atom_230_1).
second_bound_atom(bond4733,atom_230_2).
single_bond(bond4733).
non_stereo_bond(bond4733).
either_ring_or_chain_topology(bond4733).
unmarked(bond4733).
has_binding_with(atom_230_1,atom_230_11).
first_bound_atom(bond4734,atom_230_1).
second_bound_atom(bond4734,atom_230_11).
single_bond(bond4734).
non_stereo_bond(bond4734).
either_ring_or_chain_topology(bond4734).
unmarked(bond4734).
has_binding_with(atom_230_2,atom_230_3).
first_bound_atom(bond4735,atom_230_2).
second_bound_atom(bond4735,atom_230_3).
single_bond(bond4735).
non_stereo_bond(bond4735).
either_ring_or_chain_topology(bond4735).
unmarked(bond4735).
has_binding_with(atom_230_2,atom_230_9).
first_bound_atom(bond4736,atom_230_2).
second_bound_atom(bond4736,atom_230_9).
single_bond(bond4736).
non_stereo_bond(bond4736).
either_ring_or_chain_topology(bond4736).
unmarked(bond4736).
has_binding_with(atom_230_2,atom_230_10).
first_bound_atom(bond4737,atom_230_2).
second_bound_atom(bond4737,atom_230_10).
single_bond(bond4737).
non_stereo_bond(bond4737).
either_ring_or_chain_topology(bond4737).
unmarked(bond4737).
has_binding_with(atom_230_3,atom_230_4).
first_bound_atom(bond4738,atom_230_3).
second_bound_atom(bond4738,atom_230_4).
double_bond(bond4738).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4738).
either_ring_or_chain_topology(bond4738).
unmarked(bond4738).
has_binding_with(atom_230_3,atom_230_8).
first_bound_atom(bond4739,atom_230_3).
second_bound_atom(bond4739,atom_230_8).
single_bond(bond4739).
non_stereo_bond(bond4739).
either_ring_or_chain_topology(bond4739).
unmarked(bond4739).
has_binding_with(atom_230_4,atom_230_5).
first_bound_atom(bond4740,atom_230_4).
second_bound_atom(bond4740,atom_230_5).
single_bond(bond4740).
non_stereo_bond(bond4740).
either_ring_or_chain_topology(bond4740).
unmarked(bond4740).
has_binding_with(atom_230_5,atom_230_6).
first_bound_atom(bond4741,atom_230_5).
second_bound_atom(bond4741,atom_230_6).
double_bond(bond4741).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4741).
either_ring_or_chain_topology(bond4741).
unmarked(bond4741).
has_binding_with(atom_230_6,atom_230_7).
first_bound_atom(bond4742,atom_230_6).
second_bound_atom(bond4742,atom_230_7).
single_bond(bond4742).
non_stereo_bond(bond4742).
either_ring_or_chain_topology(bond4742).
unmarked(bond4742).
has_binding_with(atom_230_7,atom_230_8).
first_bound_atom(bond4743,atom_230_7).
second_bound_atom(bond4743,atom_230_8).
double_bond(bond4743).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4743).
either_ring_or_chain_topology(bond4743).
unmarked(bond4743).
has_binding_with(atom_230_11,atom_230_12).
first_bound_atom(bond4744,atom_230_11).
second_bound_atom(bond4744,atom_230_12).
single_bond(bond4744).
non_stereo_bond(bond4744).
either_ring_or_chain_topology(bond4744).
unmarked(bond4744).
has_binding_with(atom_230_11,atom_230_18).
first_bound_atom(bond4745,atom_230_11).
second_bound_atom(bond4745,atom_230_18).
single_bond(bond4745).
non_stereo_bond(bond4745).
either_ring_or_chain_topology(bond4745).
unmarked(bond4745).
has_binding_with(atom_230_11,atom_230_19).
first_bound_atom(bond4746,atom_230_11).
second_bound_atom(bond4746,atom_230_19).
single_bond(bond4746).
non_stereo_bond(bond4746).
either_ring_or_chain_topology(bond4746).
unmarked(bond4746).
has_binding_with(atom_230_12,atom_230_13).
first_bound_atom(bond4747,atom_230_12).
second_bound_atom(bond4747,atom_230_13).
double_bond(bond4747).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4747).
either_ring_or_chain_topology(bond4747).
unmarked(bond4747).
has_binding_with(atom_230_12,atom_230_17).
first_bound_atom(bond4748,atom_230_12).
second_bound_atom(bond4748,atom_230_17).
single_bond(bond4748).
non_stereo_bond(bond4748).
either_ring_or_chain_topology(bond4748).
unmarked(bond4748).
has_binding_with(atom_230_13,atom_230_14).
first_bound_atom(bond4749,atom_230_13).
second_bound_atom(bond4749,atom_230_14).
single_bond(bond4749).
non_stereo_bond(bond4749).
either_ring_or_chain_topology(bond4749).
unmarked(bond4749).
has_binding_with(atom_230_14,atom_230_15).
first_bound_atom(bond4750,atom_230_14).
second_bound_atom(bond4750,atom_230_15).
double_bond(bond4750).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4750).
either_ring_or_chain_topology(bond4750).
unmarked(bond4750).
has_binding_with(atom_230_15,atom_230_16).
first_bound_atom(bond4751,atom_230_15).
second_bound_atom(bond4751,atom_230_16).
single_bond(bond4751).
non_stereo_bond(bond4751).
either_ring_or_chain_topology(bond4751).
unmarked(bond4751).
has_binding_with(atom_230_16,atom_230_17).
first_bound_atom(bond4752,atom_230_16).
second_bound_atom(bond4752,atom_230_17).
double_bond(bond4752).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4752).
either_ring_or_chain_topology(bond4752).
unmarked(bond4752).
is_atom(atom_230_1).
atom_number(molecule230,atom_230_1,1).
atom_coordinate_x(atom_230_1,3.6845).
atom_coordinate_y(atom_230_1,-2.3507).
atom_coordinate_z(atom_230_1,0.0000).
atom_symbol(atom_230_1,o).
mass_difference(atom_230_1,0).
charge(atom_230_1,0).
atom_atom_mapping_number(atom_230_1,0).
is_atom(atom_230_2).
atom_number(molecule230,atom_230_2,2).
atom_coordinate_x(atom_230_2,4.7972).
atom_coordinate_y(atom_230_2,-1.7170).
atom_coordinate_z(atom_230_2,0.0000).
atom_symbol(atom_230_2,si).
mass_difference(atom_230_2,0).
charge(atom_230_2,0).
atom_atom_mapping_number(atom_230_2,0).
is_atom(atom_230_3).
atom_number(molecule230,atom_230_3,3).
atom_coordinate_x(atom_230_3,5.4309).
atom_coordinate_y(atom_230_3,-2.8149).
atom_coordinate_z(atom_230_3,0.0000).
atom_symbol(atom_230_3,c).
mass_difference(atom_230_3,0).
charge(atom_230_3,0).
atom_atom_mapping_number(atom_230_3,0).
is_atom(atom_230_4).
atom_number(molecule230,atom_230_4,4).
atom_coordinate_x(atom_230_4,6.7352).
atom_coordinate_y(atom_230_4,-2.8149).
atom_coordinate_z(atom_230_4,0.0000).
atom_symbol(atom_230_4,c).
mass_difference(atom_230_4,0).
charge(atom_230_4,0).
atom_atom_mapping_number(atom_230_4,0).
is_atom(atom_230_5).
atom_number(molecule230,atom_230_5,5).
atom_coordinate_x(atom_230_5,7.3689).
atom_coordinate_y(atom_230_5,-3.9350).
atom_coordinate_z(atom_230_5,0.0000).
atom_symbol(atom_230_5,c).
mass_difference(atom_230_5,0).
charge(atom_230_5,0).
atom_atom_mapping_number(atom_230_5,0).
is_atom(atom_230_6).
atom_number(molecule230,atom_230_6,6).
atom_coordinate_x(atom_230_6,6.7352).
atom_coordinate_y(atom_230_6,-5.0477).
atom_coordinate_z(atom_230_6,0.0000).
atom_symbol(atom_230_6,c).
mass_difference(atom_230_6,0).
charge(atom_230_6,0).
atom_atom_mapping_number(atom_230_6,0).
is_atom(atom_230_7).
atom_number(molecule230,atom_230_7,7).
atom_coordinate_x(atom_230_7,5.4309).
atom_coordinate_y(atom_230_7,-5.0477).
atom_coordinate_z(atom_230_7,0.0000).
atom_symbol(atom_230_7,c).
mass_difference(atom_230_7,0).
charge(atom_230_7,0).
atom_atom_mapping_number(atom_230_7,0).
is_atom(atom_230_8).
atom_number(molecule230,atom_230_8,8).
atom_coordinate_x(atom_230_8,4.7972).
atom_coordinate_y(atom_230_8,-3.9350).
atom_coordinate_z(atom_230_8,0.0000).
atom_symbol(atom_230_8,c).
mass_difference(atom_230_8,0).
charge(atom_230_8,0).
atom_atom_mapping_number(atom_230_8,0).
is_atom(atom_230_9).
atom_number(molecule230,atom_230_9,9).
atom_coordinate_x(atom_230_9,5.9172).
atom_coordinate_y(atom_230_9,-1.0685).
atom_coordinate_z(atom_230_9,0.0000).
atom_symbol(atom_230_9,c).
mass_difference(atom_230_9,0).
charge(atom_230_9,0).
atom_atom_mapping_number(atom_230_9,0).
is_atom(atom_230_10).
atom_number(molecule230,atom_230_10,10).
atom_coordinate_x(atom_230_10,4.7824).
atom_coordinate_y(atom_230_10,0.0000).
atom_coordinate_z(atom_230_10,0.0000).
atom_symbol(atom_230_10,c).
mass_difference(atom_230_10,0).
charge(atom_230_10,0).
atom_atom_mapping_number(atom_230_10,0).
is_atom(atom_230_11).
atom_number(molecule230,atom_230_11,11).
atom_coordinate_x(atom_230_11,2.5718).
atom_coordinate_y(atom_230_11,-1.7170).
atom_coordinate_z(atom_230_11,0.0000).
atom_symbol(atom_230_11,si).
mass_difference(atom_230_11,0).
charge(atom_230_11,0).
atom_atom_mapping_number(atom_230_11,0).
is_atom(atom_230_12).
atom_number(molecule230,atom_230_12,12).
atom_coordinate_x(atom_230_12,1.9380).
atom_coordinate_y(atom_230_12,-2.8149).
atom_coordinate_z(atom_230_12,0.0000).
atom_symbol(atom_230_12,c).
mass_difference(atom_230_12,0).
charge(atom_230_12,0).
atom_atom_mapping_number(atom_230_12,0).
is_atom(atom_230_13).
atom_number(molecule230,atom_230_13,13).
atom_coordinate_x(atom_230_13,2.5718).
atom_coordinate_y(atom_230_13,-3.9350).
atom_coordinate_z(atom_230_13,0.0000).
atom_symbol(atom_230_13,c).
mass_difference(atom_230_13,0).
charge(atom_230_13,0).
atom_atom_mapping_number(atom_230_13,0).
is_atom(atom_230_14).
atom_number(molecule230,atom_230_14,14).
atom_coordinate_x(atom_230_14,1.9380).
atom_coordinate_y(atom_230_14,-5.0477).
atom_coordinate_z(atom_230_14,0.0000).
atom_symbol(atom_230_14,c).
mass_difference(atom_230_14,0).
charge(atom_230_14,0).
atom_atom_mapping_number(atom_230_14,0).
is_atom(atom_230_15).
atom_number(molecule230,atom_230_15,15).
atom_coordinate_x(atom_230_15,0.6337).
atom_coordinate_y(atom_230_15,-5.0477).
atom_coordinate_z(atom_230_15,0.0000).
atom_symbol(atom_230_15,c).
mass_difference(atom_230_15,0).
charge(atom_230_15,0).
atom_atom_mapping_number(atom_230_15,0).
is_atom(atom_230_16).
atom_number(molecule230,atom_230_16,16).
atom_coordinate_x(atom_230_16,0.0000).
atom_coordinate_y(atom_230_16,-3.9350).
atom_coordinate_z(atom_230_16,0.0000).
atom_symbol(atom_230_16,c).
mass_difference(atom_230_16,0).
charge(atom_230_16,0).
atom_atom_mapping_number(atom_230_16,0).
is_atom(atom_230_17).
atom_number(molecule230,atom_230_17,17).
atom_coordinate_x(atom_230_17,0.6337).
atom_coordinate_y(atom_230_17,-2.8149).
atom_coordinate_z(atom_230_17,0.0000).
atom_symbol(atom_230_17,c).
mass_difference(atom_230_17,0).
charge(atom_230_17,0).
atom_atom_mapping_number(atom_230_17,0).
is_atom(atom_230_18).
atom_number(molecule230,atom_230_18,18).
atom_coordinate_x(atom_230_18,1.2232).
atom_coordinate_y(atom_230_18,-1.3043).
atom_coordinate_z(atom_230_18,0.0000).
atom_symbol(atom_230_18,c).
mass_difference(atom_230_18,0).
charge(atom_230_18,0).
atom_atom_mapping_number(atom_230_18,0).
is_atom(atom_230_19).
atom_number(molecule230,atom_230_19,19).
atom_coordinate_x(atom_230_19,2.6749).
atom_coordinate_y(atom_230_19,-0.1253).
atom_coordinate_z(atom_230_19,0.0000).
atom_symbol(atom_230_19,c).
mass_difference(atom_230_19,0).
charge(atom_230_19,0).
atom_atom_mapping_number(atom_230_19,0).
dsstox_rid(molecule230,22537).
dsstox_cid(molecule230,2537).
dsstox_generic_sid(molecule230,22537).
% const7820cab4e7e16a1fac1290d37deb6893b3c38d233f4f7d75195fec2f --> 230_NCTRER_v4b
dsstox_fileid(molecule230,const7820cab4e7e16a1fac1290d37deb6893b3c38d233f4f7d75195fec2f).
structure_formula(molecule230,c16h22osi2).
structure_molecularweight(molecule230,286.5163).
structure_chemicaltype(molecule230,organometallic).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule230,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constac1d0dfeeb8220664ead44dd311947856abdb7cc8d84b27b4431bbc1 --> 1,3-diphenyltetramethyldisiloxane
testsubstance_chemicalname(molecule230,constac1d0dfeeb8220664ead44dd311947856abdb7cc8d84b27b4431bbc1).
% consta305fcbd5b120be9761d08d1b8f6c665278763645c014437ea3cce26 --> 56-33-7
testsubstance_casrn(molecule230,consta305fcbd5b120be9761d08d1b8f6c665278763645c014437ea3cce26).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule230,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const0f2543bab34bab4a4e365e6533e0f558b78afe8d5f5b5bfb23c55fec --> 1,1,3,3-tetramethyl-1,3-diphenyldisiloxane
structure_chemicalname_iupac(molecule230,const0f2543bab34bab4a4e365e6533e0f558b78afe8d5f5b5bfb23c55fec).
% constc8660bc9bef59fd8b2350e5157ab4fd844d2754eae7718ace01db3c5 --> O([Si](C1=CC=CC=C1)(C)C)[Si](C2=CC=CC=C2)(C)C
structure_smiles(molecule230,constc8660bc9bef59fd8b2350e5157ab4fd844d2754eae7718ace01db3c5).
% const75f40f9fb23d1855e14b83f647c89ab3dd81f026145dfd3f7a100ef0 --> InChI=1/C16H22OSi2/c1-18(2,15-11-7-5-8-12-15)17-19(3,4)16-13-9-6-10-14-16/h5-14H,1-4H3
structure_inchi(molecule230,const75f40f9fb23d1855e14b83f647c89ab3dd81f026145dfd3f7a100ef0).
% const0bc0ad60288e59fb13d955d26855627f1dd085d83e7f24d4f658aa3c --> YQJPWWLJDNCSCN-UHFFFAOYAQ
structure_inchikey(molecule230,const0bc0ad60288e59fb13d955d26855627f1dd085d83e7f24d4f658aa3c).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule230,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule230,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule230,rat).
chemclass_erb(molecule230,misc).
er_rba(molecule230,0.00069).
log_er_rba(molecule230,-3.16).
f1_ring(molecule230,1).
f2_aromaticring(molecule230,1).
f3_phenolicring(molecule230,0).
f4_heteroatom(molecule230,0).
f5_phenol3nphenyl(molecule230,0).
f6_otherkeyfeatures(molecule230,1).
logp(molecule230,7.2).
number_of_atoms(molecule231,21).
number_of_bonds(molecule231,22).
number_of_atom_lists(molecule231,0).
has_binding_with(atom_231_1,atom_231_2).
first_bound_atom(bond4753,atom_231_1).
second_bound_atom(bond4753,atom_231_2).
single_bond(bond4753).
non_stereo_bond(bond4753).
either_ring_or_chain_topology(bond4753).
unmarked(bond4753).
has_binding_with(atom_231_1,atom_231_12).
first_bound_atom(bond4754,atom_231_1).
second_bound_atom(bond4754,atom_231_12).
single_bond(bond4754).
non_stereo_bond(bond4754).
either_ring_or_chain_topology(bond4754).
unmarked(bond4754).
has_binding_with(atom_231_2,atom_231_3).
first_bound_atom(bond4755,atom_231_2).
second_bound_atom(bond4755,atom_231_3).
single_bond(bond4755).
non_stereo_bond(bond4755).
either_ring_or_chain_topology(bond4755).
unmarked(bond4755).
has_binding_with(atom_231_2,atom_231_10).
first_bound_atom(bond4756,atom_231_2).
second_bound_atom(bond4756,atom_231_10).
single_bond(bond4756).
non_stereo_bond(bond4756).
either_ring_or_chain_topology(bond4756).
unmarked(bond4756).
has_binding_with(atom_231_2,atom_231_11).
first_bound_atom(bond4757,atom_231_2).
second_bound_atom(bond4757,atom_231_11).
single_bond(bond4757).
non_stereo_bond(bond4757).
either_ring_or_chain_topology(bond4757).
unmarked(bond4757).
has_binding_with(atom_231_3,atom_231_4).
first_bound_atom(bond4758,atom_231_3).
second_bound_atom(bond4758,atom_231_4).
single_bond(bond4758).
non_stereo_bond(bond4758).
either_ring_or_chain_topology(bond4758).
unmarked(bond4758).
has_binding_with(atom_231_4,atom_231_5).
first_bound_atom(bond4759,atom_231_4).
second_bound_atom(bond4759,atom_231_5).
single_bond(bond4759).
non_stereo_bond(bond4759).
either_ring_or_chain_topology(bond4759).
unmarked(bond4759).
has_binding_with(atom_231_4,atom_231_9).
first_bound_atom(bond4760,atom_231_4).
second_bound_atom(bond4760,atom_231_9).
double_bond(bond4760).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4760).
either_ring_or_chain_topology(bond4760).
unmarked(bond4760).
has_binding_with(atom_231_5,atom_231_6).
first_bound_atom(bond4761,atom_231_5).
second_bound_atom(bond4761,atom_231_6).
double_bond(bond4761).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4761).
either_ring_or_chain_topology(bond4761).
unmarked(bond4761).
has_binding_with(atom_231_6,atom_231_7).
first_bound_atom(bond4762,atom_231_6).
second_bound_atom(bond4762,atom_231_7).
single_bond(bond4762).
non_stereo_bond(bond4762).
either_ring_or_chain_topology(bond4762).
unmarked(bond4762).
has_binding_with(atom_231_7,atom_231_8).
first_bound_atom(bond4763,atom_231_7).
second_bound_atom(bond4763,atom_231_8).
double_bond(bond4763).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4763).
either_ring_or_chain_topology(bond4763).
unmarked(bond4763).
has_binding_with(atom_231_8,atom_231_9).
first_bound_atom(bond4764,atom_231_8).
second_bound_atom(bond4764,atom_231_9).
single_bond(bond4764).
non_stereo_bond(bond4764).
either_ring_or_chain_topology(bond4764).
unmarked(bond4764).
has_binding_with(atom_231_12,atom_231_13).
first_bound_atom(bond4765,atom_231_12).
second_bound_atom(bond4765,atom_231_13).
single_bond(bond4765).
non_stereo_bond(bond4765).
either_ring_or_chain_topology(bond4765).
unmarked(bond4765).
has_binding_with(atom_231_12,atom_231_20).
first_bound_atom(bond4766,atom_231_12).
second_bound_atom(bond4766,atom_231_20).
single_bond(bond4766).
non_stereo_bond(bond4766).
either_ring_or_chain_topology(bond4766).
unmarked(bond4766).
has_binding_with(atom_231_12,atom_231_21).
first_bound_atom(bond4767,atom_231_12).
second_bound_atom(bond4767,atom_231_21).
single_bond(bond4767).
non_stereo_bond(bond4767).
either_ring_or_chain_topology(bond4767).
unmarked(bond4767).
has_binding_with(atom_231_13,atom_231_14).
first_bound_atom(bond4768,atom_231_13).
second_bound_atom(bond4768,atom_231_14).
single_bond(bond4768).
non_stereo_bond(bond4768).
either_ring_or_chain_topology(bond4768).
unmarked(bond4768).
has_binding_with(atom_231_14,atom_231_15).
first_bound_atom(bond4769,atom_231_14).
second_bound_atom(bond4769,atom_231_15).
double_bond(bond4769).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4769).
either_ring_or_chain_topology(bond4769).
unmarked(bond4769).
has_binding_with(atom_231_14,atom_231_19).
first_bound_atom(bond4770,atom_231_14).
second_bound_atom(bond4770,atom_231_19).
single_bond(bond4770).
non_stereo_bond(bond4770).
either_ring_or_chain_topology(bond4770).
unmarked(bond4770).
has_binding_with(atom_231_15,atom_231_16).
first_bound_atom(bond4771,atom_231_15).
second_bound_atom(bond4771,atom_231_16).
single_bond(bond4771).
non_stereo_bond(bond4771).
either_ring_or_chain_topology(bond4771).
unmarked(bond4771).
has_binding_with(atom_231_16,atom_231_17).
first_bound_atom(bond4772,atom_231_16).
second_bound_atom(bond4772,atom_231_17).
double_bond(bond4772).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4772).
either_ring_or_chain_topology(bond4772).
unmarked(bond4772).
has_binding_with(atom_231_17,atom_231_18).
first_bound_atom(bond4773,atom_231_17).
second_bound_atom(bond4773,atom_231_18).
single_bond(bond4773).
non_stereo_bond(bond4773).
either_ring_or_chain_topology(bond4773).
unmarked(bond4773).
has_binding_with(atom_231_18,atom_231_19).
first_bound_atom(bond4774,atom_231_18).
second_bound_atom(bond4774,atom_231_19).
double_bond(bond4774).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4774).
either_ring_or_chain_topology(bond4774).
unmarked(bond4774).
is_atom(atom_231_1).
atom_number(molecule231,atom_231_1,1).
atom_coordinate_x(atom_231_1,5.7314).
atom_coordinate_y(atom_231_1,-2.1550).
atom_coordinate_z(atom_231_1,0.0000).
atom_symbol(atom_231_1,o).
mass_difference(atom_231_1,0).
charge(atom_231_1,0).
atom_atom_mapping_number(atom_231_1,0).
is_atom(atom_231_2).
atom_number(molecule231,atom_231_2,2).
atom_coordinate_x(atom_231_2,6.8662).
atom_coordinate_y(atom_231_2,-1.5016).
atom_coordinate_z(atom_231_2,0.0000).
atom_symbol(atom_231_2,si).
mass_difference(atom_231_2,0).
charge(atom_231_2,0).
atom_atom_mapping_number(atom_231_2,0).
is_atom(atom_231_3).
atom_number(molecule231,atom_231_3,3).
atom_coordinate_x(atom_231_3,7.5196).
atom_coordinate_y(atom_231_3,-2.6365).
atom_coordinate_z(atom_231_3,0.0000).
atom_symbol(atom_231_3,c).
mass_difference(atom_231_3,0).
charge(atom_231_3,0).
atom_atom_mapping_number(atom_231_3,0).
is_atom(atom_231_4).
atom_number(molecule231,atom_231_4,4).
atom_coordinate_x(atom_231_4,8.8378).
atom_coordinate_y(atom_231_4,-2.6365).
atom_coordinate_z(atom_231_4,0.0000).
atom_symbol(atom_231_4,c).
mass_difference(atom_231_4,0).
charge(atom_231_4,0).
atom_atom_mapping_number(atom_231_4,0).
is_atom(atom_231_5).
atom_number(molecule231,atom_231_5,5).
atom_coordinate_x(atom_231_5,9.4798).
atom_coordinate_y(atom_231_5,-1.5016).
atom_coordinate_z(atom_231_5,0.0000).
atom_symbol(atom_231_5,c).
mass_difference(atom_231_5,0).
charge(atom_231_5,0).
atom_atom_mapping_number(atom_231_5,0).
is_atom(atom_231_6).
atom_number(molecule231,atom_231_6,6).
atom_coordinate_x(atom_231_6,10.7980).
atom_coordinate_y(atom_231_6,-1.5016).
atom_coordinate_z(atom_231_6,0.0000).
atom_symbol(atom_231_6,c).
mass_difference(atom_231_6,0).
charge(atom_231_6,0).
atom_atom_mapping_number(atom_231_6,0).
is_atom(atom_231_7).
atom_number(molecule231,atom_231_7,7).
atom_coordinate_x(atom_231_7,11.4628).
atom_coordinate_y(atom_231_7,-2.6365).
atom_coordinate_z(atom_231_7,0.0000).
atom_symbol(atom_231_7,c).
mass_difference(atom_231_7,0).
charge(atom_231_7,0).
atom_atom_mapping_number(atom_231_7,0).
is_atom(atom_231_8).
atom_number(molecule231,atom_231_8,8).
atom_coordinate_x(atom_231_8,10.7980).
atom_coordinate_y(atom_231_8,-3.7713).
atom_coordinate_z(atom_231_8,0.0000).
atom_symbol(atom_231_8,c).
mass_difference(atom_231_8,0).
charge(atom_231_8,0).
atom_atom_mapping_number(atom_231_8,0).
is_atom(atom_231_9).
atom_number(molecule231,atom_231_9,9).
atom_coordinate_x(atom_231_9,9.4798).
atom_coordinate_y(atom_231_9,-3.7713).
atom_coordinate_z(atom_231_9,0.0000).
atom_symbol(atom_231_9,c).
mass_difference(atom_231_9,0).
charge(atom_231_9,0).
atom_atom_mapping_number(atom_231_9,0).
is_atom(atom_231_10).
atom_number(molecule231,atom_231_10,10).
atom_coordinate_x(atom_231_10,6.8548).
atom_coordinate_y(atom_231_10,0.0000).
atom_coordinate_z(atom_231_10,0.0000).
atom_symbol(atom_231_10,c).
mass_difference(atom_231_10,0).
charge(atom_231_10,0).
atom_atom_mapping_number(atom_231_10,0).
is_atom(atom_231_11).
atom_number(molecule231,atom_231_11,11).
atom_coordinate_x(atom_231_11,8.0928).
atom_coordinate_y(atom_231_11,-0.9858).
atom_coordinate_z(atom_231_11,0.0000).
atom_symbol(atom_231_11,c).
mass_difference(atom_231_11,0).
charge(atom_231_11,0).
atom_atom_mapping_number(atom_231_11,0).
is_atom(atom_231_12).
atom_number(molecule231,atom_231_12,12).
atom_coordinate_x(atom_231_12,4.5966).
atom_coordinate_y(atom_231_12,-1.5016).
atom_coordinate_z(atom_231_12,0.0000).
atom_symbol(atom_231_12,si).
mass_difference(atom_231_12,0).
charge(atom_231_12,0).
atom_atom_mapping_number(atom_231_12,0).
is_atom(atom_231_13).
atom_number(molecule231,atom_231_13,13).
atom_coordinate_x(atom_231_13,3.9432).
atom_coordinate_y(atom_231_13,-2.6365).
atom_coordinate_z(atom_231_13,0.0000).
atom_symbol(atom_231_13,c).
mass_difference(atom_231_13,0).
charge(atom_231_13,0).
atom_atom_mapping_number(atom_231_13,0).
is_atom(atom_231_14).
atom_number(molecule231,atom_231_14,14).
atom_coordinate_x(atom_231_14,2.6250).
atom_coordinate_y(atom_231_14,-2.6365).
atom_coordinate_z(atom_231_14,0.0000).
atom_symbol(atom_231_14,c).
mass_difference(atom_231_14,0).
charge(atom_231_14,0).
atom_atom_mapping_number(atom_231_14,0).
is_atom(atom_231_15).
atom_number(molecule231,atom_231_15,15).
atom_coordinate_x(atom_231_15,1.9831).
atom_coordinate_y(atom_231_15,-3.7713).
atom_coordinate_z(atom_231_15,0.0000).
atom_symbol(atom_231_15,c).
mass_difference(atom_231_15,0).
charge(atom_231_15,0).
atom_atom_mapping_number(atom_231_15,0).
is_atom(atom_231_16).
atom_number(molecule231,atom_231_16,16).
atom_coordinate_x(atom_231_16,0.6648).
atom_coordinate_y(atom_231_16,-3.7713).
atom_coordinate_z(atom_231_16,0.0000).
atom_symbol(atom_231_16,c).
mass_difference(atom_231_16,0).
charge(atom_231_16,0).
atom_atom_mapping_number(atom_231_16,0).
is_atom(atom_231_17).
atom_number(molecule231,atom_231_17,17).
atom_coordinate_x(atom_231_17,0.0000).
atom_coordinate_y(atom_231_17,-2.6365).
atom_coordinate_z(atom_231_17,0.0000).
atom_symbol(atom_231_17,c).
mass_difference(atom_231_17,0).
charge(atom_231_17,0).
atom_atom_mapping_number(atom_231_17,0).
is_atom(atom_231_18).
atom_number(molecule231,atom_231_18,18).
atom_coordinate_x(atom_231_18,0.6648).
atom_coordinate_y(atom_231_18,-1.5016).
atom_coordinate_z(atom_231_18,0.0000).
atom_symbol(atom_231_18,c).
mass_difference(atom_231_18,0).
charge(atom_231_18,0).
atom_atom_mapping_number(atom_231_18,0).
is_atom(atom_231_19).
atom_number(molecule231,atom_231_19,19).
atom_coordinate_x(atom_231_19,1.9831).
atom_coordinate_y(atom_231_19,-1.5016).
atom_coordinate_z(atom_231_19,0.0000).
atom_symbol(atom_231_19,c).
mass_difference(atom_231_19,0).
charge(atom_231_19,0).
atom_atom_mapping_number(atom_231_19,0).
is_atom(atom_231_20).
atom_number(molecule231,atom_231_20,20).
atom_coordinate_x(atom_231_20,3.4045).
atom_coordinate_y(atom_231_20,-0.8712).
atom_coordinate_z(atom_231_20,0.0000).
atom_symbol(atom_231_20,c).
mass_difference(atom_231_20,0).
charge(atom_231_20,0).
atom_atom_mapping_number(atom_231_20,0).
is_atom(atom_231_21).
atom_number(molecule231,atom_231_21,21).
atom_coordinate_x(atom_231_21,4.6081).
atom_coordinate_y(atom_231_21,-0.0459).
atom_coordinate_z(atom_231_21,0.0000).
atom_symbol(atom_231_21,c).
mass_difference(atom_231_21,0).
charge(atom_231_21,0).
atom_atom_mapping_number(atom_231_21,0).
dsstox_rid(molecule231,22538).
dsstox_cid(molecule231,2538).
dsstox_generic_sid(molecule231,22538).
% constbfc2ffaf8648eec3a32969a6c1a2ab3e2061afc6c392e624f6dff48d --> 231_NCTRER_v4b
dsstox_fileid(molecule231,constbfc2ffaf8648eec3a32969a6c1a2ab3e2061afc6c392e624f6dff48d).
structure_formula(molecule231,c18h26osi2).
structure_molecularweight(molecule231,314.5694).
structure_chemicaltype(molecule231,organometallic).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule231,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constd7f4cc251a598c46d7fb66b7ffeaad12aef42806077f56b2db0bde30 --> 1,3-dibenzyltetramethyldisiloxane
testsubstance_chemicalname(molecule231,constd7f4cc251a598c46d7fb66b7ffeaad12aef42806077f56b2db0bde30).
% const3eb1bd13a0281ff52996fbbcf80b05aabd98593125129715553ec30f --> 1833-27-8
testsubstance_casrn(molecule231,const3eb1bd13a0281ff52996fbbcf80b05aabd98593125129715553ec30f).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule231,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const83a9390109e0c74c0362f731b0a1d545c039c9928e2458e8475f2f07 --> 1,3-dibenzyl-1,1,3,3-tetramethyldisiloxane
structure_chemicalname_iupac(molecule231,const83a9390109e0c74c0362f731b0a1d545c039c9928e2458e8475f2f07).
% constd59205a67566341d883001bdc29eec90773373d0612dd27dce0460fc --> O([Si](CC1C=CC=CC=1)(C)C)[Si](CC2=CC=CC=C2)(C)C
structure_smiles(molecule231,constd59205a67566341d883001bdc29eec90773373d0612dd27dce0460fc).
% const4c527f287baecc05cb817ee416176837097708c85962a20d8f0ada35 --> InChI=1/C18H26OSi2/c1-20(2,15-17-11-7-5-8-12-17)19-21(3,4)16-18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3
structure_inchi(molecule231,const4c527f287baecc05cb817ee416176837097708c85962a20d8f0ada35).
% const7791f2d0f8d350fd29a1cf55caaef8cdd5800079109227c5a1edb2f4 --> JOZICAJUSHUZLD-UHFFFAOYAU
structure_inchikey(molecule231,const7791f2d0f8d350fd29a1cf55caaef8cdd5800079109227c5a1edb2f4).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule231,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule231,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule231,rat).
chemclass_erb(molecule231,misc).
er_rba(molecule231,0).
log_er_rba(molecule231,-10000).
f1_ring(molecule231,1).
f2_aromaticring(molecule231,1).
f3_phenolicring(molecule231,0).
f4_heteroatom(molecule231,0).
f5_phenol3nphenyl(molecule231,0).
f6_otherkeyfeatures(molecule231,0).
logp(molecule231,8.18).
number_of_atoms(molecule232,20).
number_of_bonds(molecule232,22).
number_of_atom_lists(molecule232,0).
has_binding_with(atom_232_1,atom_232_2).
first_bound_atom(bond4775,atom_232_1).
second_bound_atom(bond4775,atom_232_2).
double_bond(bond4775).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4775).
either_ring_or_chain_topology(bond4775).
unmarked(bond4775).
has_binding_with(atom_232_1,atom_232_10).
first_bound_atom(bond4776,atom_232_1).
second_bound_atom(bond4776,atom_232_10).
single_bond(bond4776).
non_stereo_bond(bond4776).
either_ring_or_chain_topology(bond4776).
unmarked(bond4776).
has_binding_with(atom_232_1,atom_232_20).
first_bound_atom(bond4777,atom_232_1).
second_bound_atom(bond4777,atom_232_20).
single_bond(bond4777).
non_stereo_bond(bond4777).
either_ring_or_chain_topology(bond4777).
unmarked(bond4777).
has_binding_with(atom_232_2,atom_232_3).
first_bound_atom(bond4778,atom_232_2).
second_bound_atom(bond4778,atom_232_3).
single_bond(bond4778).
non_stereo_bond(bond4778).
either_ring_or_chain_topology(bond4778).
unmarked(bond4778).
has_binding_with(atom_232_2,atom_232_13).
first_bound_atom(bond4779,atom_232_2).
second_bound_atom(bond4779,atom_232_13).
single_bond(bond4779).
non_stereo_bond(bond4779).
either_ring_or_chain_topology(bond4779).
unmarked(bond4779).
has_binding_with(atom_232_3,atom_232_4).
first_bound_atom(bond4780,atom_232_3).
second_bound_atom(bond4780,atom_232_4).
single_bond(bond4780).
non_stereo_bond(bond4780).
either_ring_or_chain_topology(bond4780).
unmarked(bond4780).
has_binding_with(atom_232_4,atom_232_5).
first_bound_atom(bond4781,atom_232_4).
second_bound_atom(bond4781,atom_232_5).
double_bond(bond4781).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4781).
either_ring_or_chain_topology(bond4781).
unmarked(bond4781).
has_binding_with(atom_232_4,atom_232_9).
first_bound_atom(bond4782,atom_232_4).
second_bound_atom(bond4782,atom_232_9).
single_bond(bond4782).
non_stereo_bond(bond4782).
either_ring_or_chain_topology(bond4782).
unmarked(bond4782).
has_binding_with(atom_232_5,atom_232_6).
first_bound_atom(bond4783,atom_232_5).
second_bound_atom(bond4783,atom_232_6).
single_bond(bond4783).
non_stereo_bond(bond4783).
either_ring_or_chain_topology(bond4783).
unmarked(bond4783).
has_binding_with(atom_232_6,atom_232_7).
first_bound_atom(bond4784,atom_232_6).
second_bound_atom(bond4784,atom_232_7).
double_bond(bond4784).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4784).
either_ring_or_chain_topology(bond4784).
unmarked(bond4784).
has_binding_with(atom_232_7,atom_232_8).
first_bound_atom(bond4785,atom_232_7).
second_bound_atom(bond4785,atom_232_8).
single_bond(bond4785).
non_stereo_bond(bond4785).
either_ring_or_chain_topology(bond4785).
unmarked(bond4785).
has_binding_with(atom_232_7,atom_232_12).
first_bound_atom(bond4786,atom_232_7).
second_bound_atom(bond4786,atom_232_12).
single_bond(bond4786).
non_stereo_bond(bond4786).
either_ring_or_chain_topology(bond4786).
unmarked(bond4786).
has_binding_with(atom_232_8,atom_232_9).
first_bound_atom(bond4787,atom_232_8).
second_bound_atom(bond4787,atom_232_9).
double_bond(bond4787).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4787).
either_ring_or_chain_topology(bond4787).
unmarked(bond4787).
has_binding_with(atom_232_9,atom_232_10).
first_bound_atom(bond4788,atom_232_9).
second_bound_atom(bond4788,atom_232_10).
single_bond(bond4788).
non_stereo_bond(bond4788).
either_ring_or_chain_topology(bond4788).
unmarked(bond4788).
has_binding_with(atom_232_10,atom_232_11).
first_bound_atom(bond4789,atom_232_10).
second_bound_atom(bond4789,atom_232_11).
double_bond(bond4789).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4789).
either_ring_or_chain_topology(bond4789).
unmarked(bond4789).
has_binding_with(atom_232_13,atom_232_14).
first_bound_atom(bond4790,atom_232_13).
second_bound_atom(bond4790,atom_232_14).
double_bond(bond4790).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4790).
either_ring_or_chain_topology(bond4790).
unmarked(bond4790).
has_binding_with(atom_232_13,atom_232_18).
first_bound_atom(bond4791,atom_232_13).
second_bound_atom(bond4791,atom_232_18).
single_bond(bond4791).
non_stereo_bond(bond4791).
either_ring_or_chain_topology(bond4791).
unmarked(bond4791).
has_binding_with(atom_232_14,atom_232_15).
first_bound_atom(bond4792,atom_232_14).
second_bound_atom(bond4792,atom_232_15).
single_bond(bond4792).
non_stereo_bond(bond4792).
either_ring_or_chain_topology(bond4792).
unmarked(bond4792).
has_binding_with(atom_232_15,atom_232_16).
first_bound_atom(bond4793,atom_232_15).
second_bound_atom(bond4793,atom_232_16).
double_bond(bond4793).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4793).
either_ring_or_chain_topology(bond4793).
unmarked(bond4793).
has_binding_with(atom_232_16,atom_232_17).
first_bound_atom(bond4794,atom_232_16).
second_bound_atom(bond4794,atom_232_17).
single_bond(bond4794).
non_stereo_bond(bond4794).
either_ring_or_chain_topology(bond4794).
unmarked(bond4794).
has_binding_with(atom_232_16,atom_232_19).
first_bound_atom(bond4795,atom_232_16).
second_bound_atom(bond4795,atom_232_19).
single_bond(bond4795).
non_stereo_bond(bond4795).
either_ring_or_chain_topology(bond4795).
unmarked(bond4795).
has_binding_with(atom_232_17,atom_232_18).
first_bound_atom(bond4796,atom_232_17).
second_bound_atom(bond4796,atom_232_18).
double_bond(bond4796).
double_bond_derive_cis_or_trans_isomerism_from_xyz_coords(bond4796).
either_ring_or_chain_topology(bond4796).
unmarked(bond4796).
is_atom(atom_232_1).
atom_number(molecule232,atom_232_1,1).
atom_coordinate_x(atom_232_1,5.3203).
atom_coordinate_y(atom_232_1,-1.1522).
atom_coordinate_z(atom_232_1,0.0000).
atom_symbol(atom_232_1,c).
mass_difference(atom_232_1,0).
charge(atom_232_1,0).
atom_atom_mapping_number(atom_232_1,0).
is_atom(atom_232_2).
atom_number(molecule232,atom_232_2,2).
atom_coordinate_x(atom_232_2,5.9754).
atom_coordinate_y(atom_232_2,-2.3043).
atom_coordinate_z(atom_232_2,0.0000).
atom_symbol(atom_232_2,c).
mass_difference(atom_232_2,0).
charge(atom_232_2,0).
atom_atom_mapping_number(atom_232_2,0).
is_atom(atom_232_3).
atom_number(molecule232,atom_232_3,3).
atom_coordinate_x(atom_232_3,5.3203).
atom_coordinate_y(atom_232_3,-3.4565).
atom_coordinate_z(atom_232_3,0.0000).
atom_symbol(atom_232_3,o).
mass_difference(atom_232_3,0).
charge(atom_232_3,0).
atom_atom_mapping_number(atom_232_3,0).
is_atom(atom_232_4).
atom_number(molecule232,atom_232_4,4).
atom_coordinate_x(atom_232_4,3.9874).
atom_coordinate_y(atom_232_4,-3.4565).
atom_coordinate_z(atom_232_4,0.0000).
atom_symbol(atom_232_4,c).
mass_difference(atom_232_4,0).
charge(atom_232_4,0).
atom_atom_mapping_number(atom_232_4,0).
is_atom(atom_232_5).
atom_number(molecule232,atom_232_5,5).
atom_coordinate_x(atom_232_5,3.3209).
atom_coordinate_y(atom_232_5,-4.6086).
atom_coordinate_z(atom_232_5,0.0000).
atom_symbol(atom_232_5,c).
mass_difference(atom_232_5,0).
charge(atom_232_5,0).
atom_atom_mapping_number(atom_232_5,0).
is_atom(atom_232_6).
atom_number(molecule232,atom_232_6,6).
atom_coordinate_x(atom_232_6,1.9880).
atom_coordinate_y(atom_232_6,-4.6086).
atom_coordinate_z(atom_232_6,0.0000).
atom_symbol(atom_232_6,c).
mass_difference(atom_232_6,0).
charge(atom_232_6,0).
atom_atom_mapping_number(atom_232_6,0).
is_atom(atom_232_7).
atom_number(molecule232,atom_232_7,7).
atom_coordinate_x(atom_232_7,1.3329).
atom_coordinate_y(atom_232_7,-3.4565).
atom_coordinate_z(atom_232_7,0.0000).
atom_symbol(atom_232_7,c).
mass_difference(atom_232_7,0).
charge(atom_232_7,0).
atom_atom_mapping_number(atom_232_7,0).
is_atom(atom_232_8).
atom_number(molecule232,atom_232_8,8).
atom_coordinate_x(atom_232_8,1.9880).
atom_coordinate_y(atom_232_8,-2.3043).
atom_coordinate_z(atom_232_8,0.0000).
atom_symbol(atom_232_8,c).
mass_difference(atom_232_8,0).
charge(atom_232_8,0).
atom_atom_mapping_number(atom_232_8,0).
is_atom(atom_232_9).
atom_number(molecule232,atom_232_9,9).
atom_coordinate_x(atom_232_9,3.3209).
atom_coordinate_y(atom_232_9,-2.3043).
atom_coordinate_z(atom_232_9,0.0000).
atom_symbol(atom_232_9,c).
mass_difference(atom_232_9,0).
charge(atom_232_9,0).
atom_atom_mapping_number(atom_232_9,0).
is_atom(atom_232_10).
atom_number(molecule232,atom_232_10,10).
atom_coordinate_x(atom_232_10,3.9874).
atom_coordinate_y(atom_232_10,-1.1522).
atom_coordinate_z(atom_232_10,0.0000).
atom_symbol(atom_232_10,c).
mass_difference(atom_232_10,0).
charge(atom_232_10,0).
atom_atom_mapping_number(atom_232_10,0).
is_atom(atom_232_11).
atom_number(molecule232,atom_232_11,11).
atom_coordinate_x(atom_232_11,3.3209).
atom_coordinate_y(atom_232_11,0.0000).
atom_coordinate_z(atom_232_11,0.0000).
atom_symbol(atom_232_11,o).
mass_difference(atom_232_11,0).
charge(atom_232_11,0).
atom_atom_mapping_number(atom_232_11,0).
is_atom(atom_232_12).
atom_number(molecule232,atom_232_12,12).
atom_coordinate_x(atom_232_12,0.0000).
atom_coordinate_y(atom_232_12,-3.4565).
atom_coordinate_z(atom_232_12,0.0000).
atom_symbol(atom_232_12,o).
mass_difference(atom_232_12,0).
charge(atom_232_12,0).
atom_atom_mapping_number(atom_232_12,0).
is_atom(atom_232_13).
atom_number(molecule232,atom_232_13,13).
atom_coordinate_x(atom_232_13,7.3083).
atom_coordinate_y(atom_232_13,-2.3043).
atom_coordinate_z(atom_232_13,0.0000).
atom_symbol(atom_232_13,c).
mass_difference(atom_232_13,0).
charge(atom_232_13,0).
atom_atom_mapping_number(atom_232_13,0).
is_atom(atom_232_14).
atom_number(molecule232,atom_232_14,14).
atom_coordinate_x(atom_232_14,7.9748).
atom_coordinate_y(atom_232_14,-1.1522).
atom_coordinate_z(atom_232_14,0.0000).
atom_symbol(atom_232_14,c).
mass_difference(atom_232_14,0).
charge(atom_232_14,0).
atom_atom_mapping_number(atom_232_14,0).
is_atom(atom_232_15).
atom_number(molecule232,atom_232_15,15).
atom_coordinate_x(atom_232_15,9.3077).
atom_coordinate_y(atom_232_15,-1.1522).
atom_coordinate_z(atom_232_15,0.0000).
atom_symbol(atom_232_15,c).
mass_difference(atom_232_15,0).
charge(atom_232_15,0).
atom_atom_mapping_number(atom_232_15,0).
is_atom(atom_232_16).
atom_number(molecule232,atom_232_16,16).
atom_coordinate_x(atom_232_16,9.9628).
atom_coordinate_y(atom_232_16,-2.3043).
atom_coordinate_z(atom_232_16,0.0000).
atom_symbol(atom_232_16,c).
mass_difference(atom_232_16,0).
charge(atom_232_16,0).
atom_atom_mapping_number(atom_232_16,0).
is_atom(atom_232_17).
atom_number(molecule232,atom_232_17,17).
atom_coordinate_x(atom_232_17,9.3077).
atom_coordinate_y(atom_232_17,-3.4565).
atom_coordinate_z(atom_232_17,0.0000).
atom_symbol(atom_232_17,c).
mass_difference(atom_232_17,0).
charge(atom_232_17,0).
atom_atom_mapping_number(atom_232_17,0).
is_atom(atom_232_18).
atom_number(molecule232,atom_232_18,18).
atom_coordinate_x(atom_232_18,7.9748).
atom_coordinate_y(atom_232_18,-3.4565).
atom_coordinate_z(atom_232_18,0.0000).
atom_symbol(atom_232_18,c).
mass_difference(atom_232_18,0).
charge(atom_232_18,0).
atom_atom_mapping_number(atom_232_18,0).
is_atom(atom_232_19).
atom_number(molecule232,atom_232_19,19).
atom_coordinate_x(atom_232_19,11.2957).
atom_coordinate_y(atom_232_19,-2.3043).
atom_coordinate_z(atom_232_19,0.0000).
atom_symbol(atom_232_19,o).
mass_difference(atom_232_19,0).
charge(atom_232_19,0).
atom_atom_mapping_number(atom_232_19,0).
is_atom(atom_232_20).
atom_number(molecule232,atom_232_20,20).
atom_coordinate_x(atom_232_20,5.9754).
atom_coordinate_y(atom_232_20,0.0000).
atom_coordinate_z(atom_232_20,0.0000).
atom_symbol(atom_232_20,o).
mass_difference(atom_232_20,0).
charge(atom_232_20,0).
atom_atom_mapping_number(atom_232_20,0).
dsstox_rid(molecule232,22539).
dsstox_cid(molecule232,2539).
dsstox_generic_sid(molecule232,22539).
% const1836b5948ef99e87a09a9a141f1143943354870817ede131325ad1bc --> 232_NCTRER_v4b
dsstox_fileid(molecule232,const1836b5948ef99e87a09a9a141f1143943354870817ede131325ad1bc).
structure_formula(molecule232,c15h10o5).
structure_molecularweight(molecule232,270.241).
% constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a --> defined organic
structure_chemicaltype(molecule232,constff5aac0c68f046dd46aae00d9ed3d53da398592f09865739d1b1933a).
structure_testedform_definedorganic(molecule232,parent).
% const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7 --> tested chemical
structure_shown(molecule232,const19b573b0cd290e35a9ad761b16fd689b50ff8d95dc4496c395790ed7).
% constdd2325e06014ee852412d95711720c4da61df817e9e7ef41265fd856 --> 3,6,4'-trihydroxyflavone
testsubstance_chemicalname(molecule232,constdd2325e06014ee852412d95711720c4da61df817e9e7ef41265fd856).
testsubstance_casrn(molecule232,nocas).
% constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc --> single chemical compound
testsubstance_description(molecule232,constcc447e3de1cc5550d2863670accc48eefbf6b6fd45f7c3fc0a6e3ddc).
% const3ad78f7a2fb27494df53c020a5d26858d11407cc16b0576f65f386ad --> 3,6-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
structure_chemicalname_iupac(molecule232,const3ad78f7a2fb27494df53c020a5d26858d11407cc16b0576f65f386ad).
% const37a3d600afcf01ec39bdd1ef46ae31a1813fa8e77a14d49377c66749 --> C1(=C(OC2=CC=C(C=C(C1=O)2)O)C3=CC=C(C=C3)O)O
structure_smiles(molecule232,const37a3d600afcf01ec39bdd1ef46ae31a1813fa8e77a14d49377c66749).
% const37a3d600afcf01ec39bdd1ef46ae31a1813fa8e77a14d49377c66749 --> C1(=C(OC2=CC=C(C=C(C1=O)2)O)C3=CC=C(C=C3)O)O
structure_parent_smiles(molecule232,const37a3d600afcf01ec39bdd1ef46ae31a1813fa8e77a14d49377c66749).
% const11eea40d603af8f7902dd4426f2d8be01a47909b44f5dff40926fe61 --> InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-7-10(17)5-6-12(11)20-15/h1-7,16-17,19H
structure_inchi(molecule232,const11eea40d603af8f7902dd4426f2d8be01a47909b44f5dff40926fe61).
% constaa8667680307edab8bc7f22e88918a0ea31c063061a271eddf712fbd --> QUPHEKFURGDWME-UHFFFAOYAW
structure_inchikey(molecule232,constaa8667680307edab8bc7f22e88918a0ea31c063061a271eddf712fbd).
% constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f --> Receptor Binding
studytype(molecule232,constd76c5814f6f605564e9a8bc1b22e40c87b88b3f65646946c3699d46f).
% const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8 --> Estrogen Receptor Relative Binding Affinity
endpoint(molecule232,const10266aadd687926fe964c5cab35f90ec3b961cef8b9e7427e6e852a8).
species(molecule232,rat).
% const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e --> Phytoestrogens Flavones
chemclass_erb(molecule232,const84156bae5a1f6ee0204c342a4f33490093ad4fb835e6c5fa4afc042e).
er_rba(molecule232,0.447).
log_er_rba(molecule232,-0.35).
mean_er_rba_chemclass(molecule232,0.019).
f1_ring(molecule232,1).
f2_aromaticring(molecule232,1).
f3_phenolicring(molecule232,1).
f4_heteroatom(molecule232,0).
f5_phenol3nphenyl(molecule232,1).
f6_otherkeyfeatures(molecule232,0).
logp(molecule232,1.66).
