structureType	structureValue	smilesSanitized	inchiSanitized	inchikeySanitized	smilesSanitizedFlat	inchiSanitizedFlat	shortikSanitized	formulaSanitized	exactmassSanitized	xlogpSanitized	count_unspecified_atomic_stereocenters	count_atomic_stereocenters	structureCleaned_nameTraditional	structureCleaned_nameIupac	structureCleaned_cid
smiles	[C]=NC1C2c3c([nH]c4ccccc34)C(C)(C)C2CC(Cl)C1(C)C=C	[C]=NC1C2c3c([nH]c4ccccc34)C(C)(C)C2CC(Cl)C1(C)C=C	InChI=1S/C21H23ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,11H2,2-4H3	ADPQVXWEVQETCB-UHFFFAOYSA-N	[C]=NC1C2c3c([nH]c4ccccc34)C(C)(C)C2CC(Cl)C1(C)C=C	InChI=1S/C21H23ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,11H2,2-4H3	ADPQVXWEVQETCB	C21H23ClN2	338.154976416	5.185500000000005	5	5	8-Chloro-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole	8-chloro-9-ethenyl-10-isocyano-6,6,9-trimethyl-5,6a,7,8,10,10a-hexahydroindeno[2,1-b]indole	73047893
smiles	[N-]=[N+]=c1c2=c(c3c1[C@@H](O)[C@]([C@@H]([C@H]3O)O)(C)O)c(=O)c1c(c2=O)c(O)ccc1	C[C@]1(O)[C@H](O)c2c(c3c(=O)c4cccc(O)c4c(=O)c=3c2=[N+]=[N-])[C@H](O)[C@H]1O	InChI=1S/C18H14N2O7/c1-18(27)16(25)11-9(15(24)17(18)26)8-10(12(11)20-19)14(23)7-5(13(8)22)3-2-4-6(7)21/h2-4,15-17,21,24-27H,1H3/t15-,16+,17+,18-/m0/s1	JICRGPYPFORQJA-MLHJIOFPSA-N	CC1(O)C(O)c2c(c3c(=O)c4cccc(O)c4c(=O)c=3c2=[N+]=[N-])C(O)C1O	InChI=1S/C18H14N2O7/c1-18(27)16(25)11-9(15(24)17(18)26)8-10(12(11)20-19)14(23)7-5(13(8)22)3-2-4-6(7)21/h2-4,15-17,21,24-27H,1H3	JICRGPYPFORQJA	C18H14N2O7	370.0801007879999	-1.8110200000000003	0	4	Kinamycin F	(1R,2S,3R,4S)-11-diazo-1,2,3,4,9-pentahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluorene-5,10-dione	135618571
smiles	O[C@@H](CC(=O)C(=O)[O-])CNC(=[NH2+])N	N=C(N)NC[C@@H](O)CC(=O)C(=O)O	InChI=1S/C6H11N3O4/c7-6(8)9-2-3(10)1-4(11)5(12)13/h3,10H,1-2H2,(H,12,13)(H4,7,8,9)/t3-/m0/s1	RPBOKETVUMOUHD-VKHMYHEASA-N	N=C(N)NCC(O)CC(=O)C(=O)O	InChI=1S/C6H11N3O4/c7-6(8)9-2-3(10)1-4(11)5(12)13/h3,10H,1-2H2,(H,12,13)(H4,7,8,9)	RPBOKETVUMOUHD	C6H11N3O4	189.074955832	-2.1258299999999997	0	1	(4S)-5-carbamimidamido-4-hydroxy-2-oxopentanoic acid	(4S)-5-(diaminomethylideneamino)-4-hydroxy-2-oxopentanoic acid	132451805
smiles	C[C@@H]1O[C@H](OC2=C(OC3=CC(O)=CC([O-])=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O	C[C@@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O	InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21+/m0/s1	SOSLMHZOJATCCP-MKMJNHTISA-N	CC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O	InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3	SOSLMHZOJATCCP	C21H20O10	432.1056468399999	0.783099999999999	0	5	kaempferol-3-O-alpha-L-rhamnoside	5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one	15558501
smiles	OC1=NCCC=C1.OC1=NCCC=C1	O=C1C=CCCN1	InChI=1S/C5H7NO/c7-5-3-1-2-4-6-5/h1,3H,2,4H2,(H,6,7)	OXRRHYRRQWIHIV-UHFFFAOYSA-N	O=C1C=CCCN1	InChI=1S/C5H7NO/c7-5-3-1-2-4-6-5/h1,3H,2,4H2,(H,6,7)	OXRRHYRRQWIHIV	C5H7NO	97.052763844	0.0625	0	0	5,6-Dihydropyridin-2(1H)-one	2,3-dihydro-1H-pyridin-6-one	6453994
smiles	O=C(O)c1cnc[nH]1.O=C(O)c1cnc[nH]1	O=C(O)c1cnc[nH]1	InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)	NKWCGTOZTHZDHB-UHFFFAOYSA-N	O=C(O)c1cnc[nH]1	InChI=1S/C4H4N2O2/c7-4(8)3-1-5-2-6-3/h1-2H,(H,5,6)(H,7,8)	NKWCGTOZTHZDHB	C4H4N2O2	112.027277368	0.1078999999999998	0	0	1H-Imidazole-4-carboxylic acid	1H-imidazole-5-carboxylic acid	14080
smiles	C=C1C[C@]([C@@H](C(N[C@H]2OCO[C@H]3[C@@H]2O[C@@H](C(C)([C@@H]3OC)C)C[C@H](OC)CO)=O)O)(O[C@@H]([C@@H]1C)C)OC	C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@@H](CO)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C	InChI=1S/C25H43NO10/c1-13-10-25(32-8,36-15(3)14(13)2)20(28)22(29)26-23-19-18(33-12-34-23)21(31-7)24(4,5)17(35-19)9-16(11-27)30-6/h14-21,23,27-28H,1,9-12H2,2-8H3,(H,26,29)/t14-,15-,16+,17-,18+,19+,20-,21-,23+,25-/m1/s1	AAABMNXUOFPYQK-GRMLSQNXSA-N	C=C1CC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC(CO)OC)C(C)(C)C3OC)OC(C)C1C	InChI=1S/C25H43NO10/c1-13-10-25(32-8,36-15(3)14(13)2)20(28)22(29)26-23-19-18(33-12-34-23)21(31-7)24(4,5)17(35-19)9-16(11-27)30-6/h14-21,23,27-28H,1,9-12H2,2-8H3,(H,26,29)	AAABMNXUOFPYQK	C25H43NO10	517.2886965759998	0.712300000000002	0	10	Mycalamide B	(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2S)-3-hydroxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide	11060358
smiles	C=C1C[C@]([C@@H](C(O)=N[C@H]2OCO[C@H]3[C@@H]2O[C@@H](C(C)([C@@H]3OC)C)C[C@H](OC)CO)O)(O[C@@H]([C@@H]1C)C)OC	C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@@H](CO)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C	InChI=1S/C25H43NO10/c1-13-10-25(32-8,36-15(3)14(13)2)20(28)22(29)26-23-19-18(33-12-34-23)21(31-7)24(4,5)17(35-19)9-16(11-27)30-6/h14-21,23,27-28H,1,9-12H2,2-8H3,(H,26,29)/t14-,15-,16+,17-,18+,19+,20-,21-,23+,25-/m1/s1	AAABMNXUOFPYQK-GRMLSQNXSA-N	C=C1CC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC(CO)OC)C(C)(C)C3OC)OC(C)C1C	InChI=1S/C25H43NO10/c1-13-10-25(32-8,36-15(3)14(13)2)20(28)22(29)26-23-19-18(33-12-34-23)21(31-7)24(4,5)17(35-19)9-16(11-27)30-6/h14-21,23,27-28H,1,9-12H2,2-8H3,(H,26,29)	AAABMNXUOFPYQK	C25H43NO10	517.2886965759999	0.7123000000000019	0	10	Mycalamide B	(2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2S)-3-hydroxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide	11060358
smiles	CC(C)CCCC1CC(=O)NC(CO)C(=O)NC(C(O)C(N)=O)C(=O)NC(CO)C(=O)NCCC(=O)N(C)C(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCN)C(=O)N(C)C(C(C)C)C(=O)O1	CC(C)CCCC1CC(=O)NC(CO)C(=O)NC(C(O)C(N)=O)C(=O)NC(CO)C(=O)NCCC(=O)N(C)C(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCN)C(=O)N(C)C(C(C)C)C(=O)O1	InChI=1S/C74H113N17O21/c1-39(2)17-14-20-44-34-57(95)81-54(38-93)70(107)89-60(62(99)63(78)100)72(109)88-53(37-92)64(101)79-30-27-58(96)90(7)55(32-42-18-10-9-11-19-42)71(108)87-50(31-40(3)4)67(104)82-47(23-15-28-75)65(102)83-48(25-26-59(97)98)66(103)86-52(35-56(77)94)69(106)85-51(33-43-36-80-46-22-13-12-21-45(43)46)68(105)84-49(24-16-29-76)73(110)91(8)61(41(5)6)74(111)112-44/h9-13,18-19,21-22,36,39-41,44,47-55,60-62,80,92-93,99H,14-17,20,23-35,37-38,75-76H2,1-8H3,(H2,77,94)(H2,78,100)(H,79,101)(H,81,95)(H,82,104)(H,83,102)(H,84,105)(H,85,106)(H,86,103)(H,87,108)(H,88,109)(H,89,107)(H,97,98)	AAAKRYIEEWIEMB-UHFFFAOYSA-N	CC(C)CCCC1CC(=O)NC(CO)C(=O)NC(C(O)C(N)=O)C(=O)NC(CO)C(=O)NCCC(=O)N(C)C(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCN)C(=O)N(C)C(C(C)C)C(=O)O1	InChI=1S/C74H113N17O21/c1-39(2)17-14-20-44-34-57(95)81-54(38-93)70(107)89-60(62(99)63(78)100)72(109)88-53(37-92)64(101)79-30-27-58(96)90(7)55(32-42-18-10-9-11-19-42)71(108)87-50(31-40(3)4)67(104)82-47(23-15-28-75)65(102)83-48(25-26-59(97)98)66(103)86-52(35-56(77)94)69(106)85-51(33-43-36-80-46-22-13-12-21-45(43)46)68(105)84-49(24-16-29-76)73(110)91(8)61(41(5)6)74(111)112-44/h9-13,18-19,21-22,36,39-41,44,47-55,60-62,80,92-93,99H,14-17,20,23-35,37-38,75-76H2,1-8H3,(H2,77,94)(H2,78,100)(H,79,101)(H,81,95)(H,82,104)(H,83,102)(H,84,105)(H,85,106)(H,86,103)(H,87,108)(H,88,109)(H,89,107)(H,97,98)	AAAKRYIEEWIEMB	C74H113N17O21	1575.829693635999	-4.630699999999987	13	13	WAP-8294Ax13	3-[34-(2-amino-1-hydroxy-2-oxoethyl)-12-(2-amino-2-oxoethyl)-6,18-bis(3-aminopropyl)-24-benzyl-31,37-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-41-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36,39-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,29,32,35,38-dodecazacyclohentetracont-15-yl]propanoic acid	139584178
smiles	CC(C)CCCC1CC(O)=NC(CO)C(O)=NC(C(O)C(=N)O)C(O)=NC(CO)C(O)=NCCC(=O)N(C)C(Cc2ccccc2)C(O)=NC(CC(C)C)C(O)=NC(CCCN)C(O)=NC(CCC(=O)O)C(O)=NC(CC(=N)O)C(O)=NC(Cc2c[nH]c3ccccc23)C(O)=NC(CCCN)C(=O)N(C)C(C(C)C)C(=O)O1	CC(C)CCCC1CC(=O)NC(CO)C(=O)NC(C(O)C(N)=O)C(=O)NC(CO)C(=O)NCCC(=O)N(C)C(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCN)C(=O)N(C)C(C(C)C)C(=O)O1	InChI=1S/C74H113N17O21/c1-39(2)17-14-20-44-34-57(95)81-54(38-93)70(107)89-60(62(99)63(78)100)72(109)88-53(37-92)64(101)79-30-27-58(96)90(7)55(32-42-18-10-9-11-19-42)71(108)87-50(31-40(3)4)67(104)82-47(23-15-28-75)65(102)83-48(25-26-59(97)98)66(103)86-52(35-56(77)94)69(106)85-51(33-43-36-80-46-22-13-12-21-45(43)46)68(105)84-49(24-16-29-76)73(110)91(8)61(41(5)6)74(111)112-44/h9-13,18-19,21-22,36,39-41,44,47-55,60-62,80,92-93,99H,14-17,20,23-35,37-38,75-76H2,1-8H3,(H2,77,94)(H2,78,100)(H,79,101)(H,81,95)(H,82,104)(H,83,102)(H,84,105)(H,85,106)(H,86,103)(H,87,108)(H,88,109)(H,89,107)(H,97,98)	AAAKRYIEEWIEMB-UHFFFAOYSA-N	CC(C)CCCC1CC(=O)NC(CO)C(=O)NC(C(O)C(N)=O)C(=O)NC(CO)C(=O)NCCC(=O)N(C)C(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCN)C(=O)N(C)C(C(C)C)C(=O)O1	InChI=1S/C74H113N17O21/c1-39(2)17-14-20-44-34-57(95)81-54(38-93)70(107)89-60(62(99)63(78)100)72(109)88-53(37-92)64(101)79-30-27-58(96)90(7)55(32-42-18-10-9-11-19-42)71(108)87-50(31-40(3)4)67(104)82-47(23-15-28-75)65(102)83-48(25-26-59(97)98)66(103)86-52(35-56(77)94)69(106)85-51(33-43-36-80-46-22-13-12-21-45(43)46)68(105)84-49(24-16-29-76)73(110)91(8)61(41(5)6)74(111)112-44/h9-13,18-19,21-22,36,39-41,44,47-55,60-62,80,92-93,99H,14-17,20,23-35,37-38,75-76H2,1-8H3,(H2,77,94)(H2,78,100)(H,79,101)(H,81,95)(H,82,104)(H,83,102)(H,84,105)(H,85,106)(H,86,103)(H,87,108)(H,88,109)(H,89,107)(H,97,98)	AAAKRYIEEWIEMB	C74H113N17O21	1575.829693635999	-4.630699999999987	13	13	WAP-8294Ax13	3-[34-(2-amino-1-hydroxy-2-oxoethyl)-12-(2-amino-2-oxoethyl)-6,18-bis(3-aminopropyl)-24-benzyl-31,37-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-41-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36,39-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,29,32,35,38-dodecazacyclohentetracont-15-yl]propanoic acid	139584178
smiles	N=C(CCc1ccccc1)O	NC(=O)CCc1ccccc1	InChI=1S/C9H11NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)	VYIBCOSBNVFEIW-UHFFFAOYSA-N	NC(=O)CCc1ccccc1	InChI=1S/C9H11NO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)	VYIBCOSBNVFEIW	C9H11NO	149.084063972	1.1044999999999998	0	0	3-Phenylpropanamide	3-phenylpropanamide	7625
smiles	[C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O	O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6+/m0/s1	AEMOLEFTQBMNLQ-DTEWXJGMSA-N	O=C(O)C1OC(O)C(O)C(O)C1O	InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)	AEMOLEFTQBMNLQ	C6H10O7	194.04265266	-3.1290999999999984	0	5	beta-D-Galactopyranuronic acid	(2S,3R,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid	441476
smiles	CCCCC1CC=CCC=C1	CCCCC1C=CCC=CC1	InChI=1S/C11H18/c1-2-3-8-11-9-6-4-5-7-10-11/h4,6-7,10-11H,2-3,5,8-9H2,1H3	IRKYSUMPMNRVDS-UHFFFAOYSA-N	CCCCC1C=CCC=CC1	InChI=1S/C11H18/c1-2-3-8-11-9-6-4-5-7-10-11/h4,6-7,10-11H,2-3,5,8-9H2,1H3	IRKYSUMPMNRVDS	C11H18	150.140850576	3.6990000000000025	1	1	6-Butyl-1,4-cycloheptadiene	6-butylcyclohepta-1,4-diene	556470
nominal	F00	C=CCCCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	InChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-14(19)13(12-18)23-17(21)15(16)20/h2,13-21H,1,3-12H2/t13-,14-,15-,16+,17+/m1/s1	YZRNUMHABGDGTN-MTSZKFMLSA-N	C=CCCCCCCCCCOC1C(O)C(O)OC(CO)C1O	InChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-14(19)13(12-18)23-17(21)15(16)20/h2,13-21H,1,3-12H2	YZRNUMHABGDGTN	C17H32O6	332.21988874399995	1.1096999999999992	0	5	(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-undec-10-enoxy-oxane-2,3,5-triol	(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-undec-10-enoxyoxane-2,3,5-triol	154584306
nominal	BERBERINE	COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2	InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1	YBHILYKTIRIUTE-UHFFFAOYSA-N	COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2	InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1	YBHILYKTIRIUTE	C20H18NO4+	336.1230344760899	3.096300000000001	0	0	Berberine	16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene	2353
nominal	AMYRIN,BETA:ACETATE	CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1	JFSHUTJDVKUMTJ-QHPUVITPSA-N	CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3	JFSHUTJDVKUMTJ	C30H50O	426.38616622	8.168900000000008	0	8	Beta-Amyrin	(3S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol	73145
nominal	water	O	InChI=1S/H2O/h1H2	XLYOFNOQVPJJNP-UHFFFAOYSA-N	O	InChI=1S/H2O/h1H2	XLYOFNOQVPJJNP	H2O	18.010564684	-0.8247	0	0	Hydron;hydroxide	hydron;hydroxide	22247451
nominal	water	O	InChI=1S/H2O/h1H2	XLYOFNOQVPJJNP-UHFFFAOYSA-N	O	InChI=1S/H2O/h1H2	XLYOFNOQVPJJNP	H2O	18.010564684	-0.8247	0	0	Water	oxidane	962
nominal	α-Terpinene	CC1=CC=C(C(C)C)CC1	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3	YHQGMYUVUMAZJR-UHFFFAOYSA-N	CC1=CC=C(C(C)C)CC1	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3	YHQGMYUVUMAZJR	C10H16	136.125200512	3.308900000000002	0	0	alpha-Terpinene	1-methyl-4-propan-2-ylcyclohexa-1,3-diene	7462
nominal	β-Terpinene	C=C1CC=C(C(C)C)CC1	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3	SCWPFSIZUZUCCE-UHFFFAOYSA-N	C=C1CC=C(C(C)C)CC1	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3	SCWPFSIZUZUCCE	C10H16	136.125200512	3.308900000000002	0	0	beta-Terpinene	4-methylidene-1-propan-2-ylcyclohexene	66841
nominal	γ-Terpinene	CC1=CCC(C(C)C)=CC1	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3	YKFLAYDHMOASIY-UHFFFAOYSA-N	CC1=CCC(C(C)C)=CC1	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3	YKFLAYDHMOASIY	C10H16	136.125200512	3.308900000000002	0	0	gamma-Terpinene	1-methyl-4-propan-2-ylcyclohexa-1,4-diene	7461
nominal	δ-Terpinene	CC1=CCC(=C(C)C)CC1	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3	MOYAFQVGZZPNRA-UHFFFAOYSA-N	CC1=CCC(=C(C)C)CC1	InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3	MOYAFQVGZZPNRA	C10H16	136.125200512	3.453000000000002	0	0	Terpinolene	1-methyl-4-propan-2-ylidenecyclohexene	11463
nominal	δ-cadinene	CC1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)CC1	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1	FUCYIEXQVQJBKY-ZFWWWQNUSA-N	CC1=CC2C(=C(C)CCC2C(C)C)CC1	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3	FUCYIEXQVQJBKY	C15H24	204.187800768	4.7252000000000045	0	2	(+)-delta-Cadinene	(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene	441005
nominal	(+)-δ-cadinene	CC1=C[C@@H]2C(=C(C)CC[C@H]2C(C)C)CC1	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1	FUCYIEXQVQJBKY-ZFWWWQNUSA-N	CC1=CC2C(=C(C)CCC2C(C)C)CC1	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3	FUCYIEXQVQJBKY	C15H24	204.187800768	4.7252000000000045	0	2	(+)-delta-Cadinene	(1S,8aR)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene	441005
nominal	(-)-δ-cadinene	CC1=C[C@H]2C(=C(C)CC[C@@H]2C(C)C)CC1	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m1/s1	FUCYIEXQVQJBKY-UKRRQHHQSA-N	CC1=CC2C(=C(C)CCC2C(C)C)CC1	InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3	FUCYIEXQVQJBKY	C15H24	204.187800768	4.7252000000000045	0	2	(-)-delta-Cadinene	(1R,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydronaphthalene	12306055
