Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 206 items • Updated
Datasets:
Drug_ID stringlengths 4 555 | Drug stringlengths 1 333 | Y stringlengths 3 5 | SMILES_original stringlengths 1 333 | SMILES_canonical stringlengths 1 300 | structure_key stringlengths 5 304 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 1
value | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 942 | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|
2-[4-(5-bromo-3-methylpyridin-2-yl)butylamino]-5-[(6-methylpyridin-3-yl)methyl]-1,3-diazinan-4-one | CC1=NC=C(C=C1)CC2CNC(NC2=O)NCCCCC3=NC=C(C=C3C)Br | -1.88 | CC1=NC=C(C=C1)CC2CNC(NC2=O)NCCCCC3=NC=C(C=C3C)Br | Cc1ccc(CC2CNC(NCCCCc3ncc(Br)cc3C)NC2=O)cn1 | ["Cc1ccc(CC2CNC(NCCCCc3ncc(Br)cc3C)NC2=O)cn1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 4 | 1 |
6-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenyl]methylamino]quinoxaline-2-carboxylic acid | C1=CC(=CC=C1CNC2=NC3=C(C=CC(=C3)C(F)(F)F)N=C2C(=O)O)C(F)(F)F | -1.57 | C1=CC(=CC=C1CNC2=NC3=C(C=CC(=C3)C(F)(F)F)N=C2C(=O)O)C(F)(F)F | O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(C(F)(F)F)cc1 | ["O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(C(F)(F)F)cc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 7 | 1 |
1-cyano-2-methyl-3-[2-[(4-methyl-4h-imidazol-5-yl)methylsulfanyl]ethyl]guanidine | CC1C(=NC=N1)CSCCNC(=NC)NC#N | -1.42 | CC1C(=NC=N1)CSCCNC(=NC)NC#N | CN=C(NC#N)NCCSCC1=NC=NC1C | ["CN=C(NC#N)NCCSCC1=NC=NC1C"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 12 | 1 |
2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3h-imidazo[5,1-f][1,2,4]triazin-4-one | CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C | -1.4 | CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C | CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12 | ["CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 13 | 1 |
1h-imidazo[1,2-a]pyridin-4-ium-2-ylmethanamine | C1=CC=[N+]2C=C(NC2=C1)CN | -1.4 | C1=CC=[N+]2C=C(NC2=C1)CN | NCc1c[n+]2ccccc2[nH]1 | ["NCc1c[n+]2ccccc2[nH]1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 14 | 1 |
n-(2,4-dimethylphenyl)-1,3-dimethylimidazolidin-2-imine | CC1=CC(=C(C=C1)N=C2N(CCN2C)C)C | -1.3 | CC1=CC(=C(C=C1)N=C2N(CCN2C)C)C | Cc1ccc(N=C2N(C)CCN2C)c(C)c1 | ["Cc1ccc(N=C2N(C)CCN2C)c(C)c1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 19 | 1 |
(e)-3-[6-[(e)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridin-2-yl]prop-2-enoic acid | CC1=CC=C(C=C1)/C(=C\CN2CCCC2)/C3=CC=CC(=N3)/C=C/C(=O)O | -1.14 | CC1=CC=C(C=C1)/C(=C\CN2CCCC2)/C3=CC=CC(=N3)/C=C/C(=O)O | Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 | ["Cc1ccc(/C(=C\\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 24 | 1 |
methyl (1s,6r)-6-methyl-4-(3-nitroanilino)-2-oxocyclohex-3-ene-1-carboxylate | C[C@@H]1CC(=CC(=O)[C@H]1C(=O)OC)NC2=CC(=CC=C2)[N+](=O)[O-] | -1.0 | C[C@@H]1CC(=CC(=O)[C@H]1C(=O)OC)NC2=CC(=CC=C2)[N+](=O)[O-] | COC(=O)[C@@H]1C(=O)C=C(Nc2cccc([N+](=O)[O-])c2)C[C@H]1C | ["COC(=O)[C@@H]1C(=O)C=C(Nc2cccc([N+](=O)[O-])c2)C[C@H]1C"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 28 | 1 |
(e)-3-[3,4-bis(2-hydroxyethoxy)phenyl]-n-[2-(2-methylindol-1-yl)ethyl]prop-2-enamide | CC1=CC2=CC=CC=C2N1CCNC(=O)/C=C/C3=CC(=C(C=C3)OCCO)OCCO | -1.0 | CC1=CC2=CC=CC=C2N1CCNC(=O)/C=C/C3=CC(=C(C=C3)OCCO)OCCO | Cc1cc2ccccc2n1CCNC(=O)/C=C/c1ccc(OCCO)c(OCCO)c1 | ["Cc1cc2ccccc2n1CCNC(=O)/C=C/c1ccc(OCCO)c(OCCO)c1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 29 | 1 |
6-(4-ethylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol | CCS(=O)(=O)C1=CC=C(C=C1)C2=C(C3=C(C=C2)C=C(C=C3)O)OC4=CC=C(C=C4)OCCN5CCCCC5 | -0.92 | CCS(=O)(=O)C1=CC=C(C=C1)C2=C(C3=C(C=C2)C=C(C=C3)O)OC4=CC=C(C=C4)OCCN5CCCCC5 | CCS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1 | ["CCS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 30 | 1 |
(3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-30-ethyl-33-[(e,1r,2r)-1-hydroxy-2-methylpent-3-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,6,9,18,24-pentakis(2-methylpropyl)-21-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone | CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)/C=C/C)O)C)CC(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C | -0.78 | CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)/C=C/C)O)C)CC(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C | C/C=C/[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C | ["C/C=C/[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 38 | 1 |
30-ethyl-33-(1-hydroxy-2-methylhex-4-enyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone | CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C | -0.78 | CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C | CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C | ["CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 39 | 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)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O | -0.7 | CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O | 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 | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 44 | 1 |
2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one | CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl | -0.64 | CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O | ["CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 50 | 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)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C | -0.52 | CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C | 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 | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 57 | 1 |
6-[(2-fluoroacetyl)amino]-n-phenylhexanamide | C1=CC=C(C=C1)NC(=O)CCCCCNC(=O)CF | -0.51 | C1=CC=C(C=C1)NC(=O)CCCCCNC(=O)CF | O=C(CF)NCCCCCC(=O)Nc1ccccc1 | ["O=C(CF)NCCCCCC(=O)Nc1ccccc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 60 | 1 |
(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C | -0.49 | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C | 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 | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 62 | 1 |
3-[(2s,3r)-2-(tert-butylcarbamoyl)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-4-oxo-1-azabicyclo[1.1.0]butan-2-yl]-6-chloro-1h-indole-2-carboxylic acid | CC(C)(C)NC(=O)[C@@]1([C@]2(N1C2=O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl)C5=C(NC6=C5C=CC(=C6)Cl)C(=O)O | -0.46 | CC(C)(C)NC(=O)[C@@]1([C@]2(N1C2=O)C3=CC=C(C=C3)OCC4=CC=C(C=C4)Cl)C5=C(NC6=C5C=CC(=C6)Cl)C(=O)O | CC(C)(C)NC(=O)[C@@]1(c2c(C(=O)O)[nH]c3cc(Cl)ccc23)N2C(=O)[C@]21c1ccc(OCc2ccc(Cl)cc2)cc1 | ["CC(C)(C)NC(=O)[C@@]1(c2c(C(=O)O)[nH]c3cc(Cl)ccc23)N2C(=O)[C@]21c1ccc(OCc2ccc(Cl)cc2)cc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 63 | 1 |
[(2r,9s)-2-carbamoyl-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl] acetate | CC(=O)O[C@H]1CC2=CC=CC=C2[C@H](C3=CC=CC=C13)C(=O)N | -0.34 | CC(=O)O[C@H]1CC2=CC=CC=C2[C@H](C3=CC=CC=C13)C(=O)N | CC(=O)O[C@H]1Cc2ccccc2[C@@H](C(N)=O)c2ccccc21 | ["CC(=O)O[C@H]1Cc2ccccc2[C@@H](C(N)=O)c2ccccc21"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 68 | 1 |
1,3-dimethyl-5,7-dihydro-4h-purine-2,6-dione | CN1C2C(C(=O)N(C1=O)C)NC=N2 | -0.29 | CN1C2C(C(=O)N(C1=O)C)NC=N2 | CN1C(=O)C2NC=NC2N(C)C1=O | ["CN1C(=O)C2NC=NC2N(C)C1=O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 73 | 1 |
[(1s,4r)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol | C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO | -0.22 | C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@@H]4C[C@@H](C=C4)CO | Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1 | ["Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 78 | 1 |
(2r)-2-[4-(2-methylpropyl)phenyl]propanoic acid | C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)O | -0.18 | C[C@H](C1=CC=C(C=C1)CC(C)C)C(=O)O | CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1 | ["CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 82 | 1 |
2-aminopropanoic acid | CC(C(=O)O)N | -0.17 | CC(C(=O)O)N | CC(N)C(=O)O | ["CC(N)C(=O)O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 86 | 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](CC1=O)CCN2C3=C(C4=CC=CC=C42)C(=O)NCC3 | -0.12 | CN1C[C@@H](CC1=O)CCN2C3=C(C4=CC=CC=C42)C(=O)NCC3 | CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O | ["CN1C[C@H](CCn2c3c(c4ccccc42)C(=O)NCC3)CC1=O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 90 | 1 |
7-(2-methylpyridin-4-yl)-2-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-5-amine | CC1=NC=CC(=C1)C2=CC3=NC(=NN3C(=C2)N)C4=CC=CC=N4 | -0.1 | CC1=NC=CC(=C1)C2=CC3=NC(=NN3C(=C2)N)C4=CC=CC=N4 | Cc1cc(-c2cc(N)n3nc(-c4ccccn4)nc3c2)ccn1 | ["Cc1cc(-c2cc(N)n3nc(-c4ccccn4)nc3c2)ccn1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 91 | 1 |
3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | CCN1CN(C2(C1=O)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4 | -0.01 | CCN1CN(C2(C1=O)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4 | CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O | ["CCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 96 | 1 |
(7s,9s)-9-acetyl-7-[(2r,4s,5s,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione | C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O | 0.0 | C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O | ["CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 97 | 1 |
1-(2-hydroxyethyl)-6-oxo-4-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile | C1CN(CCC2=CC=CC=C21)C3=C(C(=O)N(C=N3)CCO)C#N | 0.0 | C1CN(CCC2=CC=CC=C21)C3=C(C(=O)N(C=N3)CCO)C#N | N#Cc1c(N2CCc3ccccc3CC2)ncn(CCO)c1=O | ["N#Cc1c(N2CCc3ccccc3CC2)ncn(CCO)c1=O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 99 | 1 |
1,2-diphenylguanidine | C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N | 0.0 | C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N | NC(=Nc1ccccc1)Nc1ccccc1 | ["NC(=Nc1ccccc1)Nc1ccccc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 100 | 1 |
2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol | C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO | 0.0 | C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | ["OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 101 | 1 |
4-[3-methyl-2-piperidin-4-yl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-n-[(1s)-1-phenylethyl]pyridin-2-amine | C[C@@H](C1=CC=CC=C1)NC2=NC=CC(=C2)C3=C(N=C(N3C)C4CCNCC4)C5=CC(=CC=C5)C(F)(F)F | 0.01 | C[C@@H](C1=CC=CC=C1)NC2=NC=CC(=C2)C3=C(N=C(N3C)C4CCNCC4)C5=CC(=CC=C5)C(F)(F)F | C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)ccn1)c1ccccc1 | ["C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)ccn1)c1ccccc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 102 | 1 |
[(3ar,8br)-3,4,8b-trimethyl-2,3a-dihydro-1h-pyrrolo[2,3-b]indol-7-yl] n-methylcarbamate | C[C@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C | 0.08 | C[C@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C | CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C | ["CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 108 | 1 |
21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,15,17,19-octaen-14-one | CN1C2=CC=CC=C2C(=O)N3C1=C4C(=C5C=CC=CC5=N4)CC3 | 0.11 | CN1C2=CC=CC=C2C(=O)N3C1=C4C(=C5C=CC=CC5=N4)CC3 | CN1C2=C3N=c4ccccc4=C3CCN2C(=O)c2ccccc21 | ["CN1C2=C3N=c4ccccc4=C3CCN2C(=O)c2ccccc21"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 110 | 1 |
(2r)-n-(2,6-dichlorophenyl)-2,5-dihydro-1h-imidazol-2-amine | C1C=N[C@H](N1)NC2=C(C=CC=C2Cl)Cl | 0.11 | C1C=N[C@H](N1)NC2=C(C=CC=C2Cl)Cl | Clc1cccc(Cl)c1N[C@@H]1N=CCN1 | ["Clc1cccc(Cl)c1N[C@@H]1N=CCN1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 111 | 1 |
(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O | 0.15 | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O | OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O | ["OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 114 | 1 |
3-[6-hydroxy-1-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-yl]benzonitrile | C1CCN(CC1)CCOC2=CC=C(C=C2)OC3=C(C=CC4=C3C=CC(=C4)O)C5=CC=CC(=C5)C#N | 0.17 | C1CCN(CC1)CCOC2=CC=C(C=C2)OC3=C(C=CC4=C3C=CC(=C4)O)C5=CC=CC(=C5)C#N | N#Cc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1 | ["N#Cc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 116 | 1 |
6-[4-(4-fluorophenyl)piperidin-1-yl]-3-(2-methoxyethyl)-2-methyl-5-nitropyrimidin-4-one | CC1=NC(=C(C(=O)N1CCOC)[N+](=O)[O-])N2CCC(CC2)C3=CC=C(C=C3)F | 0.2 | CC1=NC(=C(C(=O)N1CCOC)[N+](=O)[O-])N2CCC(CC2)C3=CC=C(C=C3)F | COCCn1c(C)nc(N2CCC(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1=O | ["COCCn1c(C)nc(N2CCC(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1=O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 121 | 1 |
[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate | CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC | 0.3 | CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC | COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1 | ["COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 129 | 1 |
6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one | CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3 | 0.3 | CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3 | Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | ["Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 131 | 1 |
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one | C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 | 0.32 | C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3 | O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1 | ["O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 133 | 1 |
4-(dimethylamino)-2-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]phenol | CN(C)C1=CC(=C(C=C1)O)CNC2=CC=CC3=C2N=C(C=C3)CO | 0.38 | CN(C)C1=CC(=C(C=C1)O)CNC2=CC=CC3=C2N=C(C=C3)CO | CN(C)c1ccc(O)c(CNc2cccc3ccc(CO)nc23)c1 | ["CN(C)c1ccc(O)c(CNc2cccc3ccc(CO)nc23)c1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 138 | 1 |
3-[(2s)-1-methylpyrrolidin-2-yl]pyridine | CN1CCC[C@H]1C2=CN=CC=C2 | 0.4 | CN1CCC[C@H]1C2=CN=CC=C2 | CN1CCC[C@H]1c1cccnc1 | ["CN1CCC[C@H]1c1cccnc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 141 | 1 |
3-(2-phenylethylamino)propanenitrile | C1=CC=C(C=C1)CCNCCC#N | 0.42 | C1=CC=C(C=C1)CCNCCC#N | N#CCCNCCc1ccccc1 | ["N#CCCNCCc1ccccc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 144 | 1 |
5-cycloheptyl-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one | CN(C)C1=C2C3=C(C(=O)N(C=N3)C4CCCCCC4)SC2=NC=C1 | 0.43 | CN(C)C1=C2C3=C(C(=O)N(C=N3)C4CCCCCC4)SC2=NC=C1 | CN(C)c1ccnc2sc3c(=O)n(C4CCCCCC4)cnc3c12 | ["CN(C)c1ccnc2sc3c(=O)n(C4CCCCCC4)cnc3c12"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 145 | 1 |
n-[4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]butyl]quinoline-4-carboxamide | C1CN(CCC1OC2=CC=CC(=C2)C(F)(F)F)CCCCNC(=O)C3=CC=NC4=CC=CC=C34 | 0.48 | C1CN(CCC1OC2=CC=CC(=C2)C(F)(F)F)CCCCNC(=O)C3=CC=NC4=CC=CC=C34 | O=C(NCCCCN1CCC(Oc2cccc(C(F)(F)F)c2)CC1)c1ccnc2ccccc12 | ["O=C(NCCCCN1CCC(Oc2cccc(C(F)(F)F)c2)CC1)c1ccnc2ccccc12"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 146 | 1 |
5-(2-chlorophenyl)-7-ethyl-1-methyl-3h-thieno[2,3-e][1,4]diazepin-2-one | CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C | 0.51 | CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C | CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl | ["CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 148 | 1 |
(3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-30-ethyl-33-[(e,1r,2r)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone | CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C | 0.52 | CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C | ["C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 149 | 1 |
(7s,9r,10r)-9-ethyl-4,6,9,10,11-pentahydroxy-7-[(2r,4s,5s,6s)-5-hydroxy-6-methyl-4-morpholin-4-yloxan-2-yl]oxy-8,10-dihydro-7h-tetracene-5,12-dione | CC[C@]1(C[C@@H](C2=C([C@H]1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N6CCOCC6)O | 0.56 | CC[C@]1(C[C@@H](C2=C([C@H]1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N6CCOCC6)O | CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N3CCOCC3)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O | ["CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N3CCOCC3)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1O)C(=O)c1cccc(O)c1C3=O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 153 | 1 |
n-(2-amino-5-phenylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide | CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)C4=CC=CC=C4)N | 0.56 | CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NC3=C(C=CC(=C3)C4=CC=CC=C4)N | CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)CC1 | ["CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccccc4)ccc3N)cc2)CC1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 154 | 1 |
(4r,4ar,7ar,12bs)-9-methoxy-3-methyl-1,2,4,4a,7a,11a,12a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one | CN1CC[C@]23[C@@H]4[C@H]1CC5C2C(=C(C=C5)OC)O[C@H]3C(=O)C=C4 | 0.57 | CN1CC[C@]23[C@@H]4[C@H]1CC5C2C(=C(C=C5)OC)O[C@H]3C(=O)C=C4 | COC1=C2O[C@H]3C(=O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@@]34CCN5C | ["COC1=C2O[C@H]3C(=O)C=C[C@H]4[C@H]5CC(C=C1)C2[C@@]34CCN5C"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 156 | 1 |
1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol | CN(C1CCN(CC1)CC(COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3 | 0.59 | CN(C1CCN(CC1)CC(COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3 | CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2ccc(F)c(F)c2)CC1 | ["CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2ccc(F)c(F)c2)CC1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 157 | 1 |
(2s)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol | CN(C1CCN(CC1)C[C@@H](COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3 | 0.59 | CN(C1CCN(CC1)C[C@@H](COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3 | CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1 | ["CN(c1nc2ccccc2s1)C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 158 | 1 |
n-(2-aminophenyl)-4-[(dimethylamino)methyl]benzamide | CN(C)CC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N | 0.6 | CN(C)CC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N | CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1 | ["CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 159 | 1 |
n-[[3,5-bis(trifluoromethyl)phenyl]methyl]-n-methyl-4-(2-methylphenyl)pyridine-3-carboxamide | CC1=CC=CC=C1C2=C(C=NC=C2)C(=O)N(C)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F | 0.68 | CC1=CC=CC=C1C2=C(C=NC=C2)C(=O)N(C)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F | Cc1ccccc1-c1ccncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | ["Cc1ccccc1-c1ccncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 163 | 1 |
2-[(z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine | CC1=CC=C(C=C1)/C(=C/CN2CCCC2)/C3=CC=CC=N3 | 0.77 | CC1=CC=C(C=C1)/C(=C/CN2CCCC2)/C3=CC=CC=N3 | Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1 | ["Cc1ccc(/C(=C/CN2CCCC2)c2ccccn2)cc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 169 | 1 |
n-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]acetamide | CC(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl | 1.08 | CC(=O)NC1CCC(CC1)CCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl | CC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1 | ["CC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 185 | 1 |
(2s,3s)-n-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine | COC1=C(C=C(C=C1)OC(F)(F)F)CN[C@H]2CCCN[C@H]2C3=CC=CC=C3 | 1.11 | COC1=C(C=C(C=C1)OC(F)(F)F)CN[C@H]2CCCN[C@H]2C3=CC=CC=C3 | COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1 | ["COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 187 | 1 |
1-[3-[5-(4-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]phenyl]-n,n-dimethylmethanamine | CN1C(=NC(=N1)C2=CC=C(C=C2)OC)C3=CC=CC(=C3)CN(C)C | 1.26 | CN1C(=NC(=N1)C2=CC=C(C=C2)OC)C3=CC=CC(=C3)CN(C)C | COc1ccc(-c2nc(-c3cccc(CN(C)C)c3)n(C)n2)cc1 | ["COc1ccc(-c2nc(-c3cccc(CN(C)C)c3)n(C)n2)cc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 192 | 1 |
1-(4-iodophenyl)-4-propan-2-ylpiperazine | CC(C)N1CCN(CC1)C2=CC=C(C=C2)I | 1.38 | CC(C)N1CCN(CC1)C2=CC=C(C=C2)I | CC(C)N1CCN(c2ccc(I)cc2)CC1 | ["CC(C)N1CCN(c2ccc(I)cc2)CC1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 194 | 1 |
3-(4-chlorophenyl)-n,n-dimethyl-3-pyridin-2-ylpropan-1-amine | CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2 | 1.53 | CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2 | CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1 | ["CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 197 | 1 |
2-[2-[(3-bromopyridin-2-yl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine | CCNC(=NCCSCC1=C(C=CC=N1)Br)NC#N | -2.15 | CCNC(=NCCSCC1=C(C=CC=N1)Br)NC#N | CCNC(=NCCSCc1ncccc1Br)NC#N | ["CCNC(=NCCSCc1ncccc1Br)NC#N"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 200 | 1 |
2-[4-(5-bromo-3-methylpyridin-2-yl)butylamino]-5-[(6-methylpyridin-3-yl)methyl]-1h-pyrimidin-6-one | CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCCCC3=NC=C(C=C3C)Br | -1.9 | CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCCCC3=NC=C(C=C3C)Br | Cc1ccc(Cc2cnc(NCCCCc3ncc(Br)cc3C)[nH]c2=O)cn1 | ["Cc1ccc(Cc2cnc(NCCCCc3ncc(Br)cc3C)[nH]c2=O)cn1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 206 | 1 |
disodium;(6r,7s)-7-[[4-(2-amino-1-carboxylato-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)[O-])S4)OC)SC2)C(=O)[O-].[Na+].[Na+] | -1.89 | CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)[O-])S4)OC)SC2)C(=O)[O-].[Na+].[Na+] | CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+].[Na+] | ["CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)[O-])S2)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@@H]21.[Na+].[Na+]"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 208 | 1 |
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone | C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O | -1.81 | C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O | O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | ["O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 211 | 1 |
2-(3-fluoro-4-phenylphenyl)propanoic acid | CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O | -1.68 | CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O | CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | ["CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 214 | 1 |
8-[(1s)-3-oxocyclopentyl]-1,3-dipropyl-7h-purine-2,6-dione | CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)[C@H]3CCC(=O)C3 | -1.4 | CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)[C@H]3CCC(=O)C3 | CCCn1c(=O)c2[nH]c([C@H]3CCC(=O)C3)nc2n(CCC)c1=O | ["CCCn1c(=O)c2[nH]c([C@H]3CCC(=O)C3)nc2n(CCC)c1=O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 225 | 1 |
methyl n-[6-(4-pyridin-2-ylpiperazine-1-carbonyl)-1h-benzimidazol-2-yl]carbamate | COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCN(CC3)C4=CC=CC=N4 | -1.4 | COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)N3CCN(CC3)C4=CC=CC=N4 | COC(=O)Nc1nc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2[nH]1 | ["COC(=O)Nc1nc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2[nH]1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 226 | 1 |
(3r,5r)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid | CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 | -1.36 | CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | ["CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 229 | 1 |
n-(2,4-dimethylphenyl)-4,5-dihydro-1h-imidazol-2-amine | CC1=CC(=C(C=C1)NC2=NCCN2)C | -1.3 | CC1=CC(=C(C=C1)NC2=NCCN2)C | Cc1ccc(NC2=NCCN2)c(C)c1 | ["Cc1ccc(NC2=NCCN2)c(C)c1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 234 | 1 |
3-[[1-(aminomethyl)cyclohexyl]methyl]-4h-1,2,4-oxadiazol-5-one | C1CCC(CC1)(CC2=NOC(=O)N2)CN | -1.3 | C1CCC(CC1)(CC2=NOC(=O)N2)CN | NCC1(Cc2noc(=O)[nH]2)CCCCC1 | ["NCC1(Cc2noc(=O)[nH]2)CCCCC1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 237 | 1 |
(e)-1-n'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-n-methyl-2-nitroethene-1,1-diamine | CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C | -1.23 | CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C | CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 | ["CN/C(=C\\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 243 | 1 |
n-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-n'-methyl-2-nitroethanimidamide | CN=C(C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C | -1.23 | CN=C(C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C | CN=C(C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 | ["CN=C(C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 244 | 1 |
3-[2-(dimethylamino)ethyl]-1h-indol-5-ol | CN(C)CCC1=CNC2=C1C=C(C=C2)O | -1.19 | CN(C)CCC1=CNC2=C1C=C(C=C2)O | CN(C)CCc1c[nH]c2ccc(O)cc12 | ["CN(C)CCc1c[nH]c2ccc(O)cc12"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 248 | 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)N1C2=C(CN(CC2)C3CCOCC3)C4=C1C=CC(=C4)C(=O)N5CCC(CC5)C | -1.15 | CCS(=O)(=O)N1C2=C(CN(CC2)C3CCOCC3)C4=C1C=CC(=C4)C(=O)N5CCC(CC5)C | 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 | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 252 | 1 |
(6ar,9r)-5-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4h-indolo[4,3-fg]quinoline-9-carboxamide | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O | -1.1 | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 | ["CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 256 | 1 |
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-5-[(6-methylpyridin-3-yl)methyl]-1h-pyrimidin-6-one | CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C | -1.1 | CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)CN(C)C | Cc1ccc(Cc2cnc(NCCSCc3ccc(CN(C)C)o3)[nH]c2=O)cn1 | ["Cc1ccc(Cc2cnc(NCCSCc3ccc(CN(C)C)o3)[nH]c2=O)cn1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 257 | 1 |
2-[2-[[5-(2-aminopropan-2-yl)furan-2-yl]methylsulfanyl]ethylamino]-5-[(6-methylpyridin-3-yl)methyl]-1h-pyrimidin-6-one;trihydrochloride | CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)C(C)(C)N.Cl.Cl.Cl | -1.06 | CC1=NC=C(C=C1)CC2=CN=C(NC2=O)NCCSCC3=CC=C(O3)C(C)(C)N.Cl.Cl.Cl | Cc1ccc(Cc2cnc(NCCSCc3ccc(C(C)(C)N)o3)[nH]c2=O)cn1.Cl.Cl.Cl | ["Cc1ccc(Cc2cnc(NCCSCc3ccc(C(C)(C)N)o3)[nH]c2=O)cn1.Cl.Cl.Cl"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 260 | 1 |
methyl 6-methyl-4-(3-nitroanilino)-2-oxocyclohex-3-ene-1-carboxylate | CC1CC(=CC(=O)C1C(=O)OC)NC2=CC(=CC=C2)[N+](=O)[O-] | -1.0 | CC1CC(=CC(=O)C1C(=O)OC)NC2=CC(=CC=C2)[N+](=O)[O-] | COC(=O)C1C(=O)C=C(Nc2cccc([N+](=O)[O-])c2)CC1C | ["COC(=O)C1C(=O)C=C(Nc2cccc([N+](=O)[O-])c2)CC1C"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 265 | 1 |
6-methoxy-1-phenylpyridazin-1-ium-4-amine | COC1=[N+](N=CC(=C1)N)C2=CC=CC=C2 | -1.0 | COC1=[N+](N=CC(=C1)N)C2=CC=CC=C2 | COc1cc(N)cn[n+]1-c1ccccc1 | ["COc1cc(N)cn[n+]1-c1ccccc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 266 | 1 |
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide | CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F | -1.0 | CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | ["Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 268 | 1 |
5-[(z)-[pyridin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid | C1=CC(=CC(=C1)C(F)(F)F)/C(=N/OCCCCC(=O)O)/C2=CN=CC=C2 | -1.0 | C1=CC(=CC(=C1)C(F)(F)F)/C(=N/OCCCCC(=O)O)/C2=CN=CC=C2 | 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 | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 270 | 1 |
4-[4-(azetidine-1-carbonyl)benzoyl]-1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]piperazin-2-one | C1CC(C1)N2CCC(CC2)OC3=CC=C(C=C3)N4CCN(CC4=O)C(=O)C5=CC=C(C=C5)C(=O)N6CCC6 | -1.0 | C1CC(C1)N2CCC(CC2)OC3=CC=C(C=C3)N4CCN(CC4=O)C(=O)C5=CC=C(C=C5)C(=O)N6CCC6 | O=C(c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1)N1CCC1 | ["O=C(c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1)N1CCC1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 271 | 1 |
2-chloro-5-(2-phenyl-5-pyridin-4-yl-1h-imidazol-4-yl)phenol | C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC(=C(C=C4)Cl)O | -1.0 | C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC(=C(C=C4)Cl)O | Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl | ["Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 272 | 1 |
5-[3-(tert-butylamino)-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol | CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O | -0.95 | CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O | CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2 | ["CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 273 | 1 |
2-[3-[[(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)amino]methyl]-4-methoxyphenyl]propan-2-ol | CC(C)(C1=CC(=C(C=C1)OC)CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3)O | -0.89 | CC(C)(C1=CC(=C(C=C1)OC)CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3)O | COc1ccc(C(C)(C)O)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1 | ["COc1ccc(C(C)(C)O)cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 279 | 1 |
6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1h-benzimidazole | CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC | -0.82 | CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC | COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1 | ["COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 285 | 1 |
5-(4-ethylphenyl)-13-[methyl(2-pyridin-2-ylethyl)amino]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one | CCC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=CC(=C34)N(C)CCC5=CC=CC=N5 | -0.8 | CCC1=CC=C(C=C1)N2C=NC3=C(C2=O)SC4=NC=CC(=C34)N(C)CCC5=CC=CC=N5 | CCc1ccc(-n2cnc3c(sc4nccc(N(C)CCc5ccccn5)c43)c2=O)cc1 | ["CCc1ccc(-n2cnc3c(sc4nccc(N(C)CCc5ccccn5)c43)c2=O)cc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 287 | 1 |
(2s)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid | C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O | -0.8 | C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O | N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O | ["N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 289 | 1 |
(2e)-3-methoxy-5-methyl-4-oxohexa-2,5-dienoic acid | CC(=C)C(=O)/C(=C\C(=O)O)/OC | -0.79 | CC(=C)C(=O)/C(=C\C(=O)O)/OC | C=C(C)C(=O)/C(=C\C(=O)O)OC | ["C=C(C)C(=O)/C(=C\\C(=O)O)OC"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 291 | 1 |
1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1h-inden-1-yl)amino]-5-oxopentyl]-n-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide | CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5 | -0.74 | CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O)CC5=CN=CC=C5 | CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O | ["CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 295 | 1 |
(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate | CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC | -0.7 | CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC | CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC | ["CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 302 | 1 |
4-[4-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3-oxopiperazine-1-carbonyl]benzonitrile | C1CC(C1)N2CCC(CC2)OC3=CC=C(C=C3)N4CCN(CC4=O)C(=O)C5=CC=C(C=C5)C#N | -0.7 | C1CC(C1)N2CCC(CC2)OC3=CC=C(C=C3)N4CCN(CC4=O)C(=O)C5=CC=C(C=C5)C#N | N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1 | ["N#Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 304 | 1 |
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide | C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N | -0.67 | C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N | NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1 | ["NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 308 | 1 |
2-butan-2-yl-4-[4-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one | CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl | -0.64 | CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O | ["CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 314 | 1 |
4-(2,4-difluorobenzoyl)-1-[4-[3-[(2r)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one | C[C@@H]1CCCN1CCCOC2=CC=C(C=C2)N3CCN(CC3=O)C(=O)C4=C(C=C(C=C4)F)F | -0.6 | C[C@@H]1CCCN1CCCOC2=CC=C(C=C2)N3CCN(CC3=O)C(=O)C4=C(C=C(C=C4)F)F | C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1 | ["C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 321 | 1 |
(3as)-2,3,3a,4-tetrahydro-1h-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide | C1C[C@@H]2NS(=O)(=O)C3=CC=CC=C3N2C1 | -0.6 | C1C[C@@H]2NS(=O)(=O)C3=CC=CC=C3N2C1 | O=S1(=O)N[C@H]2CCCN2c2ccccc21 | ["O=S1(=O)N[C@H]2CCCN2c2ccccc21"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 322 | 1 |
oxolan-3-yl n-[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate | CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N | -0.56 | CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N | CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 | ["CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 324 | 1 |
n-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide | COC1=C(C=C(C=C1)S(=O)(=O)NC2=C(C(=CC(=C2)Br)F)Br)N3CCNCC3 | -0.52 | COC1=C(C=C(C=C1)S(=O)(=O)NC2=C(C(=CC(=C2)Br)F)Br)N3CCNCC3 | COc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Br)cc1N1CCNCC1 | ["COc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Br)cc1N1CCNCC1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 333 | 1 |
4-butyl-5-hydroxy-1,2-diphenylpyrazol-3-one | CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O | -0.52 | CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O | CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O | ["CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 335 | 1 |
n-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-n-methyl-2,2-diphenylacetamide | CN(C(CN1CCC(C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4 | -0.51 | CN(C(CN1CCC(C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4 | CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1 | ["CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1"] | valid | 0 | b3db_regression | b3db_regression/b3db_regression.csv | 336 | 1 |
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TDC b3db_regression
Complete TDC source table: B3DB blood-brain barrier permeability.
Processed copy of b3db_regression from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source for citation.
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)
Data quality
Grade: care (rough; rules on the hub page).
- info: experiment. Label origin from the source's tags.
- warn: multi-source. Compiled from several labs or publications; assay protocols can differ (Walters 2023: 45% of same-compound IC50 pairs from two papers differ by >0.3 log units).
- good: valid structures. Rows RDKit cannot parse (kept in quarantine).
- bad: 31% undefined stereo. Molecules with at least one unassigned stereocenter (BACE: 71%).
- info: 93 stereoisomer sets. Groups of stereoisomers in the sampled structures; their labels can differ sharply.
- good: 4% PAINS alerts. Molecules matching PAINS substructures, which often interfere with assays.
- warn: 942 labeled molecules. Median molecules with a label per task.
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_b3db_regression |
full | 942 | Y (regression, logBB) |
data/ holds parseable rows with identical rows collapsed. observations/ holds every source row, including unparseable structures, for auditing. Added columns: SMILES_original, SMILES_canonical (RDKit; stereo, salts, and * kept), structure_key (JSON list of canonical components; use it to deduplicate or group), structure_status, wildcard_atom_count, source_row_first, observation_count, source_dataset, source_table. All original columns are strings, so censored values such as <10 survive; cast labels yourself.
Load
from torch_molecule.datasets import load_dataset
data = load_dataset("b3db_regression")
from datasets import load_dataset
ds = load_dataset("liuganghuggingface/moldata-b3db_regression", "000_b3db_regression")
Known issues
- TDC is a processed distribution of original studies. Preserve source-specific endpoint definitions and transforms; a matching molecule in another dataset does not imply the same measurement.
- This current registry entry was not matched to a task-specific section on the checked documentation page; the original study citation needs further verification.
License
Not stated by the source. Redistributed with the collection maintainer's approval; check the original source (https://tdcommons.ai/single_pred_tasks/adme/) for its terms before reuse.
Citation
Cite the original study and data source:
- Meng et al. A curated diverse molecular database of blood-brain barrier permeability with chemical descriptors (2021)
- Huang et al. Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development (NeurIPS 2021)
- TDC b3db_regression task, original study references and recommended evaluation
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