Datasets:

liuganghuggingface
/

moldata-b3db

Drug_ID stringlengths 4 616	Drug stringlengths 1 383	Y stringclasses 2 values	SMILES_original stringlengths 1 383	SMILES_canonical stringlengths 1 382	structure_key stringlengths 5 390	structure_status stringclasses 1 value	source_dataset stringclasses 1 value	source_table stringclasses 1 value	source_row_first int64 1 6.17k	observation_count int64 1 1
7-[[2-carboxy-2-(4-hydroxyphenyl)acetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	COC1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)COC21	0	COC1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)COC21	COC1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)COC21	["COC1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)COC21"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	2	1
1-[(e)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	0	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	["O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	8	1
7-chloro-4-hydroxy-3-(3-phenoxyphenyl)-1h-quinolin-2-one	O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1	0	O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1	O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1	["O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Oc2ccccc2)c1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	9	1
2-[4-(3-methoxypyridin-2-yl)butylamino]-5-[(6-methylpyridin-3-yl)methyl]-1h-pyrimidin-6-one	COc1cccnc1CCCCNc1ncc(Cc2ccc(C)nc2)c(=O)[nH]1	0	COc1cccnc1CCCCNc1ncc(Cc2ccc(C)nc2)c(=O)[nH]1	COc1cccnc1CCCCNc1ncc(Cc2ccc(C)nc2)c(=O)[nH]1	["COc1cccnc1CCCCNc1ncc(Cc2ccc(C)nc2)c(=O)[nH]1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	11	1
(2r,3r,4s,5s,6r)-2-[(2s,3s,4s,5r)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol	OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	0	OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O	["OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	21	1
2-(3-fluoro-4-phenylphenyl)propanoic acid	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1	0	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1	CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1	["CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	22	1
n-[(z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(4-sulfamoylphenyl)methyl]piperazin-1-yl]acetamide	C=CCc1cccc(/C=N\NC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O	0	C=CCc1cccc(/C=N\NC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O	C=CCc1cccc(/C=N\NC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O	["C=CCc1cccc(/C=N\\NC(=O)CN2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)c1O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	23	1
(2r,3r,4r,5r)-hexane-1,2,3,4,5,6-hexol	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	0	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	["OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	24	1
n-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]acetamide	CC(=O)Nc1cccc(-c2csc(N=C(N)N)n2)c1	0	CC(=O)Nc1cccc(-c2csc(N=C(N)N)n2)c1	CC(=O)Nc1cccc(-c2csc(N=C(N)N)n2)c1	["CC(=O)Nc1cccc(-c2csc(N=C(N)N)n2)c1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	26	1
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1	0	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1	CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1	["CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	32	1
4-amino-1-[(2s,5s)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one	Nc1ccn([C@@H]2CC[C@@H](CO)O2)c(=O)n1	0	Nc1ccn([C@@H]2CC[C@@H](CO)O2)c(=O)n1	Nc1ccn([C@@H]2CC[C@@H](CO)O2)c(=O)n1	["Nc1ccn([C@@H]2CC[C@@H](CO)O2)c(=O)n1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	37	1
8-chloro-1-methyl-6-phenyl-4h-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-ol	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2O	0	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2O	Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2O	["Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	39	1
1-cyano-2-methyl-3-[2-[(5-methyl-1h-imidazol-4-yl)methylsulfanyl]ethyl]guanidine	CN=C(NC#N)NCCSCc1nc[nH]c1C	0	CN=C(NC#N)NCCSCc1nc[nH]c1C	CN=C(NC#N)NCCSCc1nc[nH]c1C	["CN=C(NC#N)NCCSCc1nc[nH]c1C"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	42	1
10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1h-picene-2-carboxylic acid	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	0	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1	["CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	43	1
8-(3-oxocyclopentyl)-1,3-dipropyl-7h-purine-2,6-dione	CCCn1c(=O)c2[nH]c(C3CCC(=O)C3)nc2n(CCC)c1=O	0	CCCn1c(=O)c2[nH]c(C3CCC(=O)C3)nc2n(CCC)c1=O	CCCn1c(=O)c2[nH]c(C3CCC(=O)C3)nc2n(CCC)c1=O	["CCCn1c(=O)c2[nH]c(C3CCC(=O)C3)nc2n(CCC)c1=O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	45	1
4-[4-(4-fluorophenyl)-5-(2-methoxypyrimidin-4-yl)imidazol-1-yl]cyclohexan-1-ol	COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1	0	COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1	COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1	["COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	48	1
7-chloro-3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-methyl-4h-imidazo[1,5-a][1,4]benzodiazepin-6-one	CN1Cc2c(-c3noc(C(C)(C)O)n3)ncn2-c2cccc(Cl)c2C1=O	0	CN1Cc2c(-c3noc(C(C)(C)O)n3)ncn2-c2cccc(Cl)c2C1=O	CN1Cc2c(-c3noc(C(C)(C)O)n3)ncn2-c2cccc(Cl)c2C1=O	["CN1Cc2c(-c3noc(C(C)(C)O)n3)ncn2-c2cccc(Cl)c2C1=O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	54	1
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol	CC(C)(C)NCC(O)c1ccc(O)c(CO)c1	0	CC(C)(C)NCC(O)c1ccc(O)c(CO)c1	CC(C)(C)NCC(O)c1ccc(O)c(CO)c1	["CC(C)(C)NCC(O)c1ccc(O)c(CO)c1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	57	1
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6h-pyrazolo[4,3-d]pyrimidin-7-one	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	0	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12	["CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	58	1
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	0	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1	["COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	61	1
n-(2,4-dimethylphenyl)-1,3-dimethylimidazolidin-2-imine	Cc1ccc(N=C2N(C)CCN2C)c(C)c1	0	Cc1ccc(N=C2N(C)CCN2C)c(C)c1	Cc1ccc(N=C2N(C)CCN2C)c(C)c1	["Cc1ccc(N=C2N(C)CCN2C)c(C)c1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	62	1
2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile	N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	0	N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	["N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	65	1
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol	Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12	0	Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12	Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12	["Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	68	1
2-[2-(2,6-dichloroanilino)phenyl]acetic acid	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	0	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl	["O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	69	1
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-2,3-dihydroindol-3-yl]acetic acid	COc1ccc2c(c1)C(CC(=O)O)C(C)N2C(=O)c1ccc(Cl)cc1	0	COc1ccc2c(c1)C(CC(=O)O)C(C)N2C(=O)c1ccc(Cl)cc1	COc1ccc2c(c1)C(CC(=O)O)C(C)N2C(=O)c1ccc(Cl)cc1	["COc1ccc2c(c1)C(CC(=O)O)C(C)N2C(=O)c1ccc(Cl)cc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	73	1
4-phenylbenzoic acid	O=C(O)c1ccc(-c2ccccc2)cc1	0	O=C(O)c1ccc(-c2ccccc2)cc1	O=C(O)c1ccc(-c2ccccc2)cc1	["O=C(O)c1ccc(-c2ccccc2)cc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	75	1
3-[(3s,5r,8r,9s,10s,12r,13s,14s)-3-[(2r,4s,5s,6r)-5-[(2s,4s,5s,6r)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one	C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)C(C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O	0	C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)C(C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O	C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)C(C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O	["C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)C(C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	80	1
n-[1-(cyclohexylmethyl)-2-[(5-ethoxypyridin-2-yl)methyl]benzimidazol-5-yl]-n-methylthiophene-2-sulfonamide	CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1	0	CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1	CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1	["CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	89	1
[5-ethylsulfonyl-2-(oxan-4-yl)-3,4-dihydro-1h-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone	CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2	0	CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2	CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2	["CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	90	1
n-[4-[3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1	0	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1	CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1	["CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	104	1
2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid	CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	1	CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1	["CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	108	1
6-methoxy-1-phenylpyridazin-1-ium-4-amine	COc1cc(N)cn[n+]1-c1ccccc1	1	COc1cc(N)cn[n+]1-c1ccccc1	COc1cc(N)cn[n+]1-c1ccccc1	["COc1cc(N)cn[n+]1-c1ccccc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	115	1
5-[(z)-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid	O=C(O)CCCCO/N=C(\c1cccnc1)c1cccc(C(F)(F)F)c1	1	O=C(O)CCCCO/N=C(\c1cccnc1)c1cccc(C(F)(F)F)c1	O=C(O)CCCCO/N=C(\c1cccnc1)c1cccc(C(F)(F)F)c1	["O=C(O)CCCCO/N=C(\\c1cccnc1)c1cccc(C(F)(F)F)c1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	120	1
2-chloro-5-(2-phenyl-5-pyridin-4-yl-1h-imidazol-4-yl)phenol	Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl	1	Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl	Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl	["Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	122	1
6-(4-ethylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol	CCS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1	1	CCS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1	CCS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1	["CCS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	128	1
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	1	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	["COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	130	1
n-[1-[(6-aminopyridin-2-yl)methyl]piperidin-4-yl]-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide	Nc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCC(F)(F)C3)CC2)n1	1	Nc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCC(F)(F)C3)CC2)n1	Nc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCC(F)(F)C3)CC2)n1	["Nc1cccc(CN2CCC(NC(=O)C(O)(c3ccccc3)C3CCC(F)(F)C3)CC2)n1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	133	1
(2r)-n-[1-[(6-aminopyridin-2-yl)methyl]piperidin-4-yl]-2-[(1r)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide	Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1	1	Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1	Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1	["Nc1cccc(CN2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	134	1
4-amino-n-(6-methoxypyridazin-3-yl)benzenesulfonamide	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1	1	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1	["COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	136	1
1-[(2r,4s,5r)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione	Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O	1	Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O	Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O	["Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	137	1
2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-n,n-dimethylbenzenesulfonamide	CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1	1	CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1	CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1	["CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	149	1
6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol	Oc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1	1	Oc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1	Oc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1	["Oc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	159	1
[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]azaniumylideneazanide	Cc1cn(C2CC(NN=N)C(CO)O2)c(=O)[nH]c1=O	1	Cc1cn(C2CC(NN=N)C(CO)O2)c(=O)[nH]c1=O	Cc1cn(C2CC(NN=N)C(CO)O2)c(=O)[nH]c1=O	["Cc1cn(C2CC(NN=N)C(CO)O2)c(=O)[nH]c1=O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	166	1
1,3-thiazol-5-ylmethyl n-[3-hydroxy-5-[[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate	CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1	1	CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1	CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1	["CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	171	1
2-cyano-n-methyl-4-(piperidin-4-ylmethoxy)-6-(spiro[3.5]nonan-7-ylmethylamino)pyrimidine-5-carboxamide	CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCNCC1	1	CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCNCC1	CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCNCC1	["CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCNCC1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	181	1
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-7-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CC(O)CC2	1	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CC(O)CC2	Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CC(O)CC2	["Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CC(O)CC2"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	182	1
n-[2-[(3-bromopyridin-2-yl)methylsulfanyl]ethyl]-3-nitro-1h-pyrrol-2-amine	O=[N+]([O-])c1cc[nH]c1NCCSCc1ncccc1Br	1	O=[N+]([O-])c1cc[nH]c1NCCSCc1ncccc1Br	O=[N+]([O-])c1cc[nH]c1NCCSCc1ncccc1Br	["O=[N+]([O-])c1cc[nH]c1NCCSCc1ncccc1Br"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	184	1
1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21	1	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21	CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21	["CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	187	1
4-acetamido-n-(2-aminophenyl)benzamide	CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1	1	CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1	CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1	["CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	207	1
6-(3-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol	Oc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1	1	Oc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1	Oc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1	["Oc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	208	1
1-(4-bromophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1,3,8-triazaspiro[4.5]decan-4-one	CN1CN(c2ccc(Br)cc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O	1	CN1CN(c2ccc(Br)cc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O	CN1CN(c2ccc(Br)cc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O	["CN1CN(c2ccc(Br)cc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	212	1
n-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide	CC(=O)Nc1nnc(S(N)(=O)=O)s1	1	CC(=O)Nc1nnc(S(N)(=O)=O)s1	CC(=O)Nc1nnc(S(N)(=O)=O)s1	["CC(=O)Nc1nnc(S(N)(=O)=O)s1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	216	1
(4s,4as,5ar,12ar)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O	1	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O	CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O	["CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	218	1
1,3-bis(2-chloroethyl)-1-nitrosourea	O=NN(CCCl)C(=O)NCCCl	1	O=NN(CCCl)C(=O)NCCCl	O=NN(CCCl)C(=O)NCCCl	["O=NN(CCCl)C(=O)NCCCl"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	222	1
n-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-n-methyl-2,2-diphenylacetamide	CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1	1	CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1	CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1	["CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	225	1
6-[(2-fluoroacetyl)amino]-n-phenylhexanamide	O=C(CF)NCCCCCC(=O)Nc1ccccc1	1	O=C(CF)NCCCCCC(=O)Nc1ccccc1	O=C(CF)NCCCCCC(=O)Nc1ccccc1	["O=C(CF)NCCCCCC(=O)Nc1ccccc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	226	1
(2z,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1	1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1	["CC1=C(/C=C/C(C)=C/C=C/C(C)=C\\C(=O)O)C(C)(C)CCC1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	232	1
3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O	1	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O	["CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	233	1
ditert-butyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate	CC1=C(C(=O)OC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)(C)C)=C(C)N1	1	CC1=C(C(=O)OC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)(C)C)=C(C)N1	CC1=C(C(=O)OC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)(C)C)=C(C)N1	["CC1=C(C(=O)OC(C)(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)(C)C)=C(C)N1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	252	1
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfinylphenothiazine	CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21	1	CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21	CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21	["CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	261	1
n-(5-methyl-1,2,4-oxadiazol-3-yl)-9h-xanthene-9-carboxamide	Cc1nc(NC(=O)C2c3ccccc3Oc3ccccc32)no1	1	Cc1nc(NC(=O)C2c3ccccc3Oc3ccccc32)no1	Cc1nc(NC(=O)C2c3ccccc3Oc3ccccc32)no1	["Cc1nc(NC(=O)C2c3ccccc3Oc3ccccc32)no1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	262	1
3-aminopropane-1-sulfonic acid	NCCCS(=O)(=O)O	1	NCCCS(=O)(=O)O	NCCCS(=O)(=O)O	["NCCCS(=O)(=O)O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	263	1
n-tert-butyl-1-(1-oxidopyridin-1-ium-4-yl)methanimine oxide	CC(C)(C)/[N+]([O-])=C/c1cc[n+]([O-])cc1	1	CC(C)(C)/[N+]([O-])=C/c1cc[n+]([O-])cc1	CC(C)(C)/[N+]([O-])=C/c1cc[n+]([O-])cc1	["CC(C)(C)/[N+]([O-])=C/c1cc[n+]([O-])cc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	267	1
1-[(3s)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone;chloride	CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1	1	CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1	CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1	["CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	269	1
(1s)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3h-2-benzofuran-5-carbonitrile	CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	1	CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	["CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	270	1
4-[6-hydroxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]-n,n-dimethylbenzenesulfonamide	CN(C)S(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1	1	CN(C)S(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1	CN(C)S(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1	["CN(C)S(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	271	1
2-(2-oxopropyl)-6-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-3-one	CC(=O)Cn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O	1	CC(=O)Cn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O	CC(=O)Cn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O	["CC(=O)Cn1nc(-c2c(-c3ccccc3)nn3ccccc23)ccc1=O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	279	1
dichloromethane	ClCCl	1	ClCCl	ClCCl	["ClCCl"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	284	1
16-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol	CC12CCC3c4ccc(O)cc4CCC3C1CC(F)C2O	1	CC12CCC3c4ccc(O)cc4CCC3C1CC(F)C2O	CC12CCC3c4ccc(O)cc4CCC3C1CC(F)C2O	["CC12CCC3c4ccc(O)cc4CCC3C1CC(F)C2O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	286	1
7-chloro-5-methyl-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-4h-imidazo[1,5-a][1,4]benzodiazepin-6-one	CC(C)c1nc(-c2ncn3c2CN(C)C(=O)c2c(Cl)cccc2-3)no1	1	CC(C)c1nc(-c2ncn3c2CN(C)C(=O)c2c(Cl)cccc2-3)no1	CC(C)c1nc(-c2ncn3c2CN(C)C(=O)c2c(Cl)cccc2-3)no1	["CC(C)c1nc(-c2ncn3c2CN(C)C(=O)c2c(Cl)cccc2-3)no1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	288	1
3-ethyl-3-methylpyrrolidine-2,5-dione	CCC1(C)CC(=O)NC1=O	1	CCC1(C)CC(=O)NC1=O	CCC1(C)CC(=O)NC1=O	["CCC1(C)CC(=O)NC1=O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	293	1
4-[8-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]pyridine-2-carbonitrile	N#Cc1cc(C2=Nc3ccc(-c4ccccc4F)cc3NC(=O)C2)ccn1	1	N#Cc1cc(C2=Nc3ccc(-c4ccccc4F)cc3NC(=O)C2)ccn1	N#Cc1cc(C2=Nc3ccc(-c4ccccc4F)cc3NC(=O)C2)ccn1	["N#Cc1cc(C2=Nc3ccc(-c4ccccc4F)cc3NC(=O)C2)ccn1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	297	1
1-(5-chloro-2-hydroxyphenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea	O=C(Nc1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1Cl	1	O=C(Nc1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1Cl	O=C(Nc1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1Cl	["O=C(Nc1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1Cl"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	298	1
1,3-dimethyl-5,7-dihydro-4h-purine-2,6-dione	CN1C(=O)C2NC=NC2N(C)C1=O	1	CN1C(=O)C2NC=NC2N(C)C1=O	CN1C(=O)C2NC=NC2N(C)C1=O	["CN1C(=O)C2NC=NC2N(C)C1=O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	303	1
1-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone	CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	1	CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1	["CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	304	1
tert-butyl 8-methyl-7-oxo-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene-11-carboxylate	CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O	1	CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O	CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O	["CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccsc2C1=O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	314	1
5,5-bis(prop-2-enyl)-1,3-diazinane-2,4,6-trione	C=CCC1(CC=C)C(=O)NC(=O)NC1=O	1	C=CCC1(CC=C)C(=O)NC(=O)NC1=O	C=CCC1(CC=C)C(=O)NC(=O)NC1=O	["C=CCC1(CC=C)C(=O)NC(=O)NC1=O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	322	1
4-amino-5-chloro-2-methoxy-n-[(3s,4r)-3-methoxypiperidin-4-yl]benzamide	COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCNC[C@@H]1OC	1	COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCNC[C@@H]1OC	COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCNC[C@@H]1OC	["COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCNC[C@@H]1OC"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	325	1
(s)-[(2r,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol	C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	1	C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12	["C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	333	1
3-methyl-2,4,4a,7,7a,13-hexahydro-1h-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol	CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5	1	CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5	CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5	["CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	336	1
7-tert-butyl-3-(2,5-difluorophenyl)-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine	Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C	1	Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C	Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C	["Cn1ncnc1COc1nn2c(-c3cc(F)ccc3F)nnc2cc1C(C)(C)C"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	339	1
ethanol	CCO	1	CCO	CCO	["CCO"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	342	1
1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole	Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1	1	Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1	Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1	["Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	343	1
(8s,9s,10r,13s,14s,17r)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one	C[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	1	C[C@]12CC(O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	["C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	355	1
2-(4-benzylpiperazin-1-yl)-n-[(z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide	C=CCc1cccc(/C=N\NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O	1	C=CCc1cccc(/C=N\NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O	C=CCc1cccc(/C=N\NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O	["C=CCc1cccc(/C=N\\NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	358	1
2-methylpropan-1-ol	CC(C)CO	1	CC(C)CO	CC(C)CO	["CC(C)CO"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	359	1
propan-1-ol	CCCO	1	CCCO	CCCO	["CCCO"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	366	1
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	1	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	["CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	367	1
6-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole	Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21	1	Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21	Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21	["Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	368	1
2-piperazin-1-yl-n-propan-2-ylpyridin-3-amine	CC(C)Nc1cccnc1N1CCNCC1	1	CC(C)Nc1cccnc1N1CCNCC1	CC(C)Nc1cccnc1N1CCNCC1	["CC(C)Nc1cccnc1N1CCNCC1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	381	1
ethyl 5-(2-(18f)fluoranylethyl)-8-fluoro-6-oxo-4h-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate	CCOC(=O)c1ncn2c1CN(CCF)C(=O)c1cc(F)ccc1-2	1	CCOC(=O)c1ncn2c1CN(CCF)C(=O)c1cc(F)ccc1-2	CCOC(=O)c1ncn2c1CN(CCF)C(=O)c1cc(F)ccc1-2	["CCOC(=O)c1ncn2c1CN(CCF)C(=O)c1cc(F)ccc1-2"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	383	1
1,2-dichloroethane	ClCCCl	1	ClCCCl	ClCCCl	["ClCCCl"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	384	1
[2-(cyclopropylmethyl)-5-prop-2-enyl-3,4-dihydro-1h-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone	C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)CC2	1	C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)CC2	C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)CC2	["C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)CC2"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	387	1
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	1	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	["CCC1(c2ccccc2)C(=O)NC(=O)NC1=O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	389	1
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1	1	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1	["CC(C)(c1ccc(O)cc1)c1ccc(O)cc1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	390	1
5-[2-[(3r)-1-methyl-5-oxopyrrolidin-3-yl]ethyl]-3,4-dihydro-2h-pyrido[4,3-b]indol-1-one	CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O	1	CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O	CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O	["CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	392	1
methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate	CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1	1	CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1	CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1	["CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	394	1
1-(1h-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol	CC(C)NCC(O)COc1cccc2[nH]ccc12	1	CC(C)NCC(O)COc1cccc2[nH]ccc12	CC(C)NCC(O)COc1cccc2[nH]ccc12	["CC(C)NCC(O)COc1cccc2[nH]ccc12"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	400	1
5-hex-3-yn-2-yl-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione	C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O	1	C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O	C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O	["C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	402	1
4-amino-5-chloro-n-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide	COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	1	COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1	["COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1"]	valid	b3db_classification	b3db_classification/b3db_classification.csv	405	1

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B3DB blood-brain barrier permeability (TDC)

Blood-brain barrier permeability as a yes/no label (classification) and as log BB values (regression).

Part of the Molecular Datasets collection.

Get started

from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-b3db", "classification")

Where the data comes from

Original data: published with the original study
Original study: A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors
Redistributed by: Therapeutics Data Commons (dataset page)

Tables

Config	Contents	Grade	Splits	Rows	Targets
`classification`	B3DB blood-brain barrier permeability (TDC)	care	full	6,167	`Y` B3DB blood-brain barrier permeability (TDC) (classification; binary)
`regression`	B3DB blood-brain barrier permeability (TDC)	care	full	942	`Y` B3DB blood-brain barrier permeability (TDC) (regression; logBB)

data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.

Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.