smiles
stringlengths 19
154
| value
bool 2
classes | id
stringlengths 12
12
| inchikey
stringlengths 27
27
| scaffold
stringlengths 8
90
| mwt
float64 158
904
| clogp
float64 -1.98
9.33
| tpsa
float64 3.24
369
|
|---|---|---|---|---|---|---|---|
O=c1cc(-c2cccs2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1 | false | SCB-88257548 | IKMSNBKYOWTWIS-UHFFFAOYSA-N | O=c1cc(-c2cccs2)c2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 518.167557 | 6.8404 | 68.71 |
O=c1cc(C(F)(F)F)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1 | false | SCB-75954791 | BHSNCEPHUDDNNS-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 504.16722 | 6.1307 | 68.71 |
O=c1cc(C2CC2)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1 | false | SCB-99449339 | QBWHDSKMMPTKKY-UHFFFAOYSA-N | O=c1cc(C2CC2)c2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 476.211136 | 5.9893 | 68.71 |
O=c1cc(CO)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1 | false | SCB-33776028 | HGCMNWUMHOEWBN-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 466.1904 | 4.6042 | 88.94 |
O=c1ccc(OCCCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1 | true | SCB-44422074 | UTRVZYIOIFYJIT-UHFFFAOYSA-N | O=c1ccc(OCCCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 544.144424 | 6.2483 | 73.39 |
O=c1ccc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1 | true | SCB-45890356 | GHTCUTDLPUFFNC-UHFFFAOYSA-N | O=c1ccc(OCCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 530.128774 | 5.8582 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1c(F)cccc1F | true | SCB-68847560 | JCSJNNBJTFWLCL-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 484.172225 | 4.4395 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(Cl)cc(Cl)c1 | true | SCB-21449112 | JVABRSGCXNDWBQ-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 516.113124 | 5.4681 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(Cl)ccc1Cl | true | SCB-21828428 | JRNSVVDDKAJZGF-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 516.113124 | 5.4681 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(F)cc(F)c1 | true | SCB-20579353 | YVADVWYZGONKAS-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 484.172225 | 4.4395 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cc(F)ccc1F | true | SCB-55635873 | YGAQJVYCLILFBJ-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 484.172225 | 4.4395 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)c(Cl)c1 | true | SCB-11327756 | IYLWHEUTHMGJKD-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 516.113124 | 5.4681 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)cc1 | true | SCB-34619498 | LIOGFUGTDWLVAP-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 482.152097 | 4.8147 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(Cl)cc1Cl | true | SCB-82127581 | LTNIBSBDECLTDH-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 516.113124 | 5.4681 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)c(Cl)c1 | true | SCB-74529446 | JOQJXCCHSGZUTC-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 500.142675 | 4.9538 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)c(F)c1 | true | SCB-24640550 | JGWNKPYNEUQGCL-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 484.172225 | 4.4395 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)cc1 | true | SCB-98897820 | XMQBHZYQXIXODK-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 466.181647 | 4.3004 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc(F)cc1F | true | SCB-13127539 | OORCDDHVHSZICM-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 484.172225 | 4.4395 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccc2ccccc2c1 | true | SCB-18352439 | OBXWYCFPQDIBPF-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccc2ccccc2c1 | 498.206719 | 5.3145 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cccc(Cl)c1 | true | SCB-95233512 | RACRRVYNDQJORI-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 482.152097 | 4.8147 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1cccc(Cl)c1Cl | true | SCB-68506484 | MJNIHQSWWWZHAP-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 516.113124 | 5.4681 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccccc1 | true | SCB-83680065 | BLNKUCXNQVZRQV-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 448.191069 | 4.1613 | 73.39 |
O=c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)nn1-c1ccccc1Cl | true | SCB-34375161 | UPBAPPUQVHJHCB-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCC(c3noc4ccccc34)CC2)nn1-c1ccccc1 | 482.152097 | 4.8147 | 73.39 |
O=c1ccc2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2o1 | true | SCB-32467279 | DCQJTNUDIGPAPI-UHFFFAOYSA-N | O=c1ccc2ccc(OCCCCN3CCC(c4noc5ccccc45)CC3)cc2o1 | 436.179836 | 5.1119 | 68.71 |
O=c1oc2c(Cl)c(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2 | true | SCB-97116733 | ZPSMXADKWDNPGI-UHFFFAOYSA-N | O=c1oc2cc(OCCCCN3CCC(c4noc5ccccc45)CC3)ccc2c2c1CCC2 | 510.172163 | 6.254 | 68.71 |
O=c1oc2cc(OCCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2 | true | SCB-19042812 | PNLVYHWJSAGVDW-UHFFFAOYSA-N | O=c1oc2cc(OCCCCCN3CCC(c4noc5ccccc45)CC3)ccc2c2c1CCC2 | 490.226786 | 5.9907 | 68.71 |
O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)c(Cl)cc2c2c1CCC2 | true | SCB-95703952 | SNVSEFAOXLDCIZ-UHFFFAOYSA-N | O=c1oc2cc(OCCCCN3CCC(c4noc5ccccc45)CC3)ccc2c2c1CCC2 | 510.172163 | 6.254 | 68.71 |
O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2 | true | SCB-19393509 | ONMWMTXOTQHHNU-UHFFFAOYSA-N | O=c1oc2cc(OCCCCN3CCC(c4noc5ccccc45)CC3)ccc2c2c1CCC2 | 476.211136 | 5.6006 | 68.71 |
O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCCC2 | true | SCB-75263228 | SHKIUTINPDAYLO-UHFFFAOYSA-N | O=c1oc2cc(OCCCCN3CCC(c4noc5ccccc45)CC3)ccc2c2c1CCCC2 | 490.226786 | 5.9907 | 68.71 |
O=c1oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2ccccc12 | false | SCB-22614124 | RJJWSQYVDLSJAB-UHFFFAOYSA-N | O=c1oc2cc(OCCCCN3CCC(c4noc5ccccc45)CC3)ccc2c2ccccc12 | 486.195486 | 6.2651 | 68.71 |
O=c1oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2c1CCC2 | false | SCB-86351490 | IYWYFYIMWVPDMD-UHFFFAOYSA-N | O=c1oc2cc(OCCCN3CCC(c4noc5ccccc45)CC3)ccc2c2c1CCC2 | 462.195486 | 5.2105 | 68.71 |
O=c1oc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc2c2ccccc12 | false | SCB-71413342 | ZZJABWDAKJDMEJ-UHFFFAOYSA-N | O=c1oc2cc(OCCCN3CCC(c4noc5ccccc45)CC3)ccc2c2ccccc12 | 472.179836 | 5.875 | 68.71 |
CC(=O)N1CCC(C)c2cc(F)cc(CCN3CCN(c4noc5ccccc45)CC3)c21 | true | SCB-98110009 | DXQITHRANRYTGO-UHFFFAOYSA-N | c1cc2c(c(CCN3CCN(c4noc5ccccc45)CC3)c1)NCCC2 | 436.227454 | 4.1917 | 52.82 |
Cc1c(S(=O)(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)sc2ccc(F)cc12 | true | SCB-92916813 | RJBZCOQIWDMFST-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1 | 502.150861 | 4.37072 | 78.68 |
Cc1c(S(=O)(=O)NCCCN2CCN(c3noc4ccccc34)CC2)sc2ccc(F)cc12 | false | SCB-96300221 | ILLBBUJFUQIJOT-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1 | 488.135211 | 3.98062 | 78.68 |
Cc1cc(CCN2CCN(c3noc4ccccc34)CC2)c2c(c1)C(C)CC(=O)N2 | true | SCB-42944375 | ZCAJFFDMFGAKNN-UHFFFAOYSA-N | O=C1CCc2cccc(CCN3CCN(c4noc5ccccc45)CC3)c2N1 | 404.221226 | 3.94662 | 61.61 |
Cc1cccc(S(=O)(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)c1 | true | SCB-41945490 | UGKBAMPEXOAPEC-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1 | 428.188212 | 3.01692 | 78.68 |
Cc1cccc(S(=O)(=O)NCCCN2CCN(c3noc4ccccc34)CC2)c1 | false | SCB-11260448 | NYRDAOIKGSCMQF-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1 | 414.172562 | 2.62682 | 78.68 |
O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1 | true | SCB-30743423 | HVNIAEADLPQYLQ-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1 | 504.10566 | 4.5766 | 78.68 |
O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1 | false | SCB-36401556 | JYPDEXJCUSDKRF-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1 | 470.144633 | 3.9232 | 78.68 |
O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1 | true | SCB-52518654 | ZWISNUUPDBRYSY-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1 | 482.094617 | 4.0153 | 78.68 |
O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)c(Cl)c1 | true | SCB-18450050 | RHNJWNWKMNDAAR-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1 | 466.124168 | 3.501 | 78.68 |
O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1 | true | SCB-20873998 | XCQOYNXZUPVYAF-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1 | 498.154861 | 3.6071 | 87.91 |
O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1 | true | SCB-45388808 | OYNMVCMJTOXTRN-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1 | 498.149239 | 4.5151 | 78.68 |
O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1 | true | SCB-28474478 | YKTBDLSRILDSHB-UHFFFAOYSA-N | O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1 | 464.188212 | 3.8617 | 78.68 |
O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1 | true | SCB-11468453 | DCFQCUAMUNSALM-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1 | 456.128983 | 3.5331 | 78.68 |
O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1 | false | SCB-39095342 | OEUUOVONAQZIBE-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1 | 468.078967 | 3.6252 | 78.68 |
O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)c(Cl)c1 | false | SCB-59485715 | WPDFUYMLDBHNAG-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1 | 452.108517 | 3.1109 | 78.68 |
O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1 | true | SCB-43129940 | MOXRKUZTWOCHHC-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1 | 484.139211 | 3.217 | 87.91 |
O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2cc(Cl)ccc2c1 | false | SCB-11280330 | JRESDQOKKZYZGG-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1 | 484.133589 | 4.125 | 78.68 |
O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1 | false | SCB-56951024 | CJGUBEHBJWODAS-UHFFFAOYSA-N | O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc2ccccc2c1 | 450.172562 | 3.4716 | 78.68 |
CC(=O)NCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2 | true | SCB-59299774 | YBCFDDCJLZVHPZ-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2 | 381.187483 | 3.3185 | 35.58 |
CC(=O)NCc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2 | true | SCB-48626116 | YBCFDDCJLZVHPZ-FQEVSTJZSA-N | c1ccc2c(c1)C[C@H](N1CCNCC1)c1ccccc1S2 | 381.187483 | 3.3185 | 35.58 |
CC(=O)NCc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2 | true | SCB-68979259 | YBCFDDCJLZVHPZ-HXUWFJFHSA-N | c1ccc2c(c1)C[C@@H](N1CCNCC1)c1ccccc1S2 | 381.187483 | 3.3185 | 35.58 |
CC(C)C(=O)NCc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2 | true | SCB-14867823 | SHVCHMGRIYXVAY-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2 | 409.218784 | 3.9546 | 35.58 |
CC(C)C(=O)NCc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2 | true | SCB-81731495 | SHVCHMGRIYXVAY-NRFANRHFSA-N | c1ccc2c(c1)C[C@H](N1CCNCC1)c1ccccc1S2 | 409.218784 | 3.9546 | 35.58 |
CC(C)C(=O)NCc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2 | true | SCB-10288128 | SHVCHMGRIYXVAY-OAQYLSRUSA-N | c1ccc2c(c1)C[C@@H](N1CCNCC1)c1ccccc1S2 | 409.218784 | 3.9546 | 35.58 |
CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccccc4)cc32)CC1 | true | SCB-95483503 | MHGTXXJLRSTLOC-UHFFFAOYSA-N | c1ccc(-c2ccc3c(c2)C(N2CCNCC2)Cc2ccccc2S3)cc1 | 386.18167 | 5.3494 | 6.48 |
CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccccn4)cc32)CC1 | true | SCB-88576760 | QIEFWSCBWYBVOT-UHFFFAOYSA-N | c1ccc(-c2ccc3c(c2)C(N2CCNCC2)Cc2ccccc2S3)nc1 | 387.176919 | 4.7444 | 19.37 |
CN1CCN(C2Cc3ccccc3Sc3ccc(-c4cccnc4)cc32)CC1 | true | SCB-62547245 | KHPGADABEDKFQQ-UHFFFAOYSA-N | c1cncc(-c2ccc3c(c2)C(N2CCNCC2)Cc2ccccc2S3)c1 | 387.176919 | 4.7444 | 19.37 |
CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccn(C)n4)cc32)CC1 | true | SCB-25385720 | WASDQAJQWQDOQW-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1cc(-c3cc[nH]n3)ccc1S2 | 390.187818 | 4.0829 | 24.3 |
CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccncc4)cc32)CC1 | true | SCB-16920349 | UJKKBRMKWCZNQF-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1cc(-c3ccncc3)ccc1S2 | 387.176919 | 4.7444 | 19.37 |
CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ccnn4C)cc32)CC1 | true | SCB-10223365 | AJESKKMIWNWSBT-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1cc(-c3ccn[nH]3)ccc1S2 | 390.187818 | 4.0829 | 24.3 |
CN1CCN(C2Cc3ccccc3Sc3ccc(-c4cncnc4)cc32)CC1 | true | SCB-88125463 | FVJVBIJJZNFQKE-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1cc(-c3cncnc3)ccc1S2 | 388.172168 | 4.1394 | 32.26 |
CN1CCN(C2Cc3ccccc3Sc3ccc(-c4cnn(C)c4)cc32)CC1 | true | SCB-83837165 | MKRIRFBTLSNVCR-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1cc(-c3cn[nH]c3)ccc1S2 | 390.187818 | 4.0829 | 24.3 |
CN1CCN(C2Cc3ccccc3Sc3ccc(-c4ncn(C)n4)cc32)CC1 | true | SCB-21856601 | VKHDCWQCGOAHKV-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1cc(-c3nc[nH]n3)ccc1S2 | 391.183067 | 3.4779 | 37.19 |
CN1CCN(C2Cc3ccccc3Sc3ccc(-c4nnn(C)n4)cc32)CC1 | true | SCB-10961230 | VYGJNGJRTPHPPA-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1cc(-c3nn[nH]n3)ccc1S2 | 392.178316 | 2.8729 | 50.08 |
CN1CCN(C2Cc3ccccc3Sc3ccc(C#N)cc32)CC1 | true | SCB-27033137 | PSBWDCHOGUBLQH-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2 | 335.145619 | 3.55408 | 30.27 |
CN1CCN(C2Cc3ccccc3Sc3ccc(CN)cc32)CC1 | true | SCB-11174216 | JTFHPPAFIYXSHF-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2 | 339.176919 | 3.1411 | 32.5 |
CN1CCN(C2Cc3ccccc3Sc3ccc(CNC(=O)C(C)(C)C)cc32)CC1 | true | SCB-86602177 | CKLAPTDGXNWXQT-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2 | 423.234434 | 4.3447 | 35.58 |
CN1CCN(C2Cc3ccccc3Sc3ccc(Cc4nnn(C)n4)cc32)CC1 | true | SCB-58640456 | HMSQOZVGOAWQNS-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1cc(Cc3nn[nH]n3)ccc1S2 | 406.193966 | 2.7967 | 50.08 |
CN1CCN(C2Cc3ccccc3Sc3ccc(Cc4nnnn4C)cc32)CC1 | true | SCB-58009295 | AKYWUMKVNYAANP-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1cc(Cc3nnn[nH]3)ccc1S2 | 406.193966 | 2.7967 | 50.08 |
CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 | true | SCB-20429317 | XRYLGRGAWQSVQW-UHFFFAOYSA-N | c1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2 | 344.111397 | 4.3358 | 6.48 |
CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 | true | SCB-10721062 | XRYLGRGAWQSVQW-QGZVFWFLSA-N | c1ccc2c(c1)C[C@@H](N1CCNCC1)c1ccccc1S2 | 344.111397 | 4.3358 | 6.48 |
CN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1 | true | SCB-10765759 | XRYLGRGAWQSVQW-KRWDZBQOSA-N | c1ccc2c(c1)C[C@H](N1CCNCC1)c1ccccc1S2 | 344.111397 | 4.3358 | 6.48 |
Cc1cc(C)c(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)c(C)c1 | true | SCB-75138834 | XNFVTFMFMPGVGG-UHFFFAOYSA-N | c1ccc(-c2ccc3c(c2)C(N2CCNCC2)Cc2ccccc2S3)cc1 | 428.22862 | 6.27466 | 6.48 |
Cc1ccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)cc1 | true | SCB-61077205 | ACJNHQLAGNWKBM-UHFFFAOYSA-N | c1ccc(-c2ccc3c(c2)C(N2CCNCC2)Cc2ccccc2S3)cc1 | 400.19732 | 5.65782 | 6.48 |
Cc1ccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)s1 | true | SCB-96083274 | JLCDZKSQUUANJO-UHFFFAOYSA-N | c1csc(-c2ccc3c(c2)C(N2CCNCC2)Cc2ccccc2S3)c1 | 406.153741 | 5.71932 | 6.48 |
Cc1cccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)c1 | true | SCB-93801806 | JXSJIGMUFKVXOT-UHFFFAOYSA-N | c1ccc(-c2ccc3c(c2)C(N2CCNCC2)Cc2ccccc2S3)cc1 | 400.19732 | 5.65782 | 6.48 |
Cc1cccc(-c2ccc3c(c2)C(N2CCN(C)CC2)Cc2ccccc2S3)c1C | true | SCB-87523516 | ALJFHHUCGXIRIJ-UHFFFAOYSA-N | c1ccc(-c2ccc3c(c2)C(N2CCNCC2)Cc2ccccc2S3)cc1 | 414.21297 | 5.96624 | 6.48 |
Cc1cccc(C)c1-c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2 | true | SCB-42216144 | KQRHCJXCCFJNQW-UHFFFAOYSA-N | c1ccc(-c2ccc3c(c2)C(N2CCNCC2)Cc2ccccc2S3)cc1 | 414.21297 | 5.96624 | 6.48 |
Cc1ccccc1-c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2 | true | SCB-15129511 | FUZKHNSFTYISEL-UHFFFAOYSA-N | c1ccc(-c2ccc3c(c2)C(N2CCNCC2)Cc2ccccc2S3)cc1 | 400.19732 | 5.65782 | 6.48 |
CC(=O)NCc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 | true | SCB-85986417 | KEEXCUUQRQNRNF-UHFFFAOYSA-N | O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccccc23)CC1 | 477.254003 | 3.6103 | 69.61 |
CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cccnc4)cc23)CC1 | true | SCB-10017211 | PBWACSBTKWIXDQ-UHFFFAOYSA-N | c1ccc(-n2cc(C3CCNCC3)c3cc(-c4cccnc4)ccc32)cc1 | 385.195426 | 5.6408 | 21.06 |
CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ccn(C)n4)cc23)CC1 | true | SCB-10707847 | RWIIDELOEVNLPK-UHFFFAOYSA-N | c1ccc(-n2cc(C3CCNCC3)c3cc(-c4cc[nH]n4)ccc32)cc1 | 388.206325 | 4.9793 | 25.99 |
CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ccncc4)cc23)CC1 | true | SCB-61656161 | OPAXWXXUTHBWEX-UHFFFAOYSA-N | c1ccc(-n2cc(C3CCNCC3)c3cc(-c4ccncc4)ccc32)cc1 | 385.195426 | 5.6408 | 21.06 |
CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ccnn4C)cc23)CC1 | true | SCB-50488042 | WRURBHLNYRDTFF-UHFFFAOYSA-N | c1ccc(-n2cc(C3CCNCC3)c3cc(-c4ccn[nH]4)ccc32)cc1 | 388.206325 | 4.9793 | 25.99 |
CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cncnc4)cc23)CC1 | true | SCB-32537578 | WAWSGWZTHJAPIA-UHFFFAOYSA-N | c1ccc(-n2cc(C3CCNCC3)c3cc(-c4cncnc4)ccc32)cc1 | 386.190675 | 5.0358 | 33.95 |
CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cnn(C)c4)cc23)CC1 | true | SCB-23080796 | BVLYMIHOEUYZBL-UHFFFAOYSA-N | c1ccc(-n2cc(C3CCNCC3)c3cc(-c4cn[nH]c4)ccc32)cc1 | 388.206325 | 4.9793 | 25.99 |
CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncn(C)n4)cc23)CC1 | true | SCB-36770865 | QHNXJRSEHMJHRM-UHFFFAOYSA-N | c1ccc(-n2cc(C3CCNCC3)c3cc(-c4nc[nH]n4)ccc32)cc1 | 389.201574 | 4.3743 | 38.88 |
CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4nnn(C)n4)cc23)CC1 | true | SCB-96244565 | LSOSTOVOMJGNDT-UHFFFAOYSA-N | c1ccc(-n2cc(C3CCNCC3)c3cc(-c4nn[nH]n4)ccc32)cc1 | 390.196823 | 3.7693 | 51.77 |
Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1 | true | SCB-50709939 | DUTDDZFCPPOWFH-UHFFFAOYSA-N | O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(-c4c[nH]nn4)cc23)CC1 | 487.249587 | 3.7697 | 71.22 |
Cn1nnc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1 | true | SCB-94851869 | USCDVFNXTCISHV-UHFFFAOYSA-N | O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(-c4nn[nH]n4)cc23)CC1 | 488.244836 | 3.1647 | 84.11 |
Cn1nnc(Cc2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1 | true | SCB-41730132 | FGHKCRNDQSRICR-UHFFFAOYSA-N | O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(Cc4nn[nH]n4)cc23)CC1 | 502.260486 | 3.0885 | 84.11 |
NCc1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 | true | SCB-11162414 | PBYSLXLVOFLVAY-UHFFFAOYSA-N | O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccccc23)CC1 | 435.243439 | 3.4329 | 66.53 |
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 | true | SCB-11344926 | GZKLJWGUPQBVJQ-UHFFFAOYSA-N | O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccccc23)CC1 | 440.177917 | 4.6276 | 40.51 |
CC(=O)Nc1ccc(OCCCN2CCN(c3cccc4ccsc34)CC2)cc1 | true | SCB-26914325 | ZSVBVTNJBYSDME-UHFFFAOYSA-N | c1ccc(OCCCN2CCN(c3cccc4ccsc34)CC2)cc1 | 409.182398 | 4.4508 | 44.81 |
O=C(Cc1ccccn1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1 | true | SCB-56225214 | CKLPMHPQYVCYLL-UHFFFAOYSA-N | O=C(Cc1ccccn1)Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1 | 400.226312 | 3.6275 | 48.47 |
O=C(Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1)Nc1ccccn1 | true | SCB-64598224 | VSCOHVYQNPSUGJ-UHFFFAOYSA-N | O=C(Nc1cccc(CCN2CCN(c3ccccc3)CC2)c1)Nc1ccccn1 | 401.22156 | 4.0903 | 60.5 |
Cc1cccc(N2CCN(CCCOc3ccc(=O)n(-c4ccc(Cl)c(Cl)c4)n3)CC2)c1C | false | SCB-90663415 | QSROKSRHRICBOT-UHFFFAOYSA-N | O=c1ccc(OCCCN2CCN(c3ccccc3)CC2)nn1-c1ccccc1 | 486.158931 | 4.74724 | 50.6 |