Datasets:

juanlrdc
/

benchmark_train

@@ -1,1001 +0,0 @@
-drug,prompt,solution,problem_type,index
-CC(N)(Cc1ccc(O)cc1)C(=O)O,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(N)(Cc1ccc(O)cc1)C(=O)O",No,single_pred_tox_dili,1
-O=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ccccn2)CC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=C(c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)N1CCN(c2ccccn2)CC1",Yes,single_pred_adme_cyp2c19,2
-O=[N+]([O-])c1ccccc1SSC(F)=C(Cl)Cl,"Is the following compound AMES mutagenic?
-O=[N+]([O-])c1ccccc1SSC(F)=C(Cl)Cl",Yes,single_pred_tox_ames,3
-Cc1cc(Br)c(O)c2ncccc12,"Does the following compound cause drug-induced liver injury (DILI)?
-Cc1cc(Br)c(O)c2ncccc12",Yes,single_pred_tox_dili,4
-Cc1ncc(CO)c(CO)c1O,"Does the following compound cause drug-induced liver injury (DILI)?
-Cc1ncc(CO)c(CO)c1O",No,single_pred_tox_dili,5
-CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,"Does the following compound cause drug-induced liver injury (DILI)?
-CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2",No,single_pred_tox_dili,6
-CC(C)NC[C@H](O)c1cc(O)cc(O)c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CC(C)NC[C@H](O)c1cc(O)cc(O)c1",No,single_pred_adme_pgp,7
-COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)on3)C2c2cccs2)c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-COc1cccc(/C(O)=C2/C(=O)C(=O)N(c3cc(C)on3)C2c2cccs2)c1",No,single_pred_adme_cyp2c19,8
-COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4ccccc4c3)cc1)CC2,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4ccccc4c3)cc1)CC2",Yes,single_pred_adme_pgp,9
-Cc1sc(CO)c(Sc2ccccc2)c1C(=O)O,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Cc1sc(CO)c(Sc2ccccc2)c1C(=O)O",No,single_pred_adme_cyp2c19,10
-CC(C)CN1C[C@H]2CN(C(C)C)C[C@@H](C1)C21CCCCC1.CNCC[C@@H](Oc1ccccc1C)c1ccccc1,"Does the following compound block the hERG channel?
-CC(C)CN1C[C@H]2CN(C(C)C)C[C@@H](C1)C21CCCCC1.CNCC[C@@H](Oc1ccccc1C)c1ccccc1",No,single_pred_tox_herg,11
-O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(Cl)cc23)CC1,"Does the following compound block the hERG channel?
-O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(Cl)cc23)CC1",Yes,single_pred_tox_herg,12
-O=C(CCS(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=C(CCS(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1",Yes,single_pred_adme_cyp2c19,13
-O=C(Cn1ccnc1[N+](=O)[O-])NCCO,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-O=C(Cn1ccnc1[N+](=O)[O-])NCCO",No,single_pred_adme_pgp,14
-Cc1ccc(C(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)cc1,"Does the following compound block the hERG channel?
-Cc1ccc(C(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)cc1",No,single_pred_tox_herg,15
-CCCC(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCCC(=O)Nc1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1",No,single_pred_adme_cyp2c19,16
-CN(C)c1ccc(/C=C/C=O)cc1,"Is the following compound AMES mutagenic?
-CN(C)c1ccc(/C=C/C=O)cc1",No,single_pred_tox_ames,17
-O=[N+]([O-])c1ccc2ncccc2c1,"Is the following compound AMES mutagenic?
-O=[N+]([O-])c1ccc2ncccc2c1",Yes,single_pred_tox_ames,18
-CCN(C)C(=O)Oc1cccc([C@H](C)[NH+](C)C)c1,"Does the following compound block the hERG channel?
-CCN(C)C(=O)Oc1cccc([C@H](C)[NH+](C)C)c1",No,single_pred_tox_herg,19
-Clc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](C[C@H](OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1,"Does the following compound block the hERG channel?
-Clc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](C[C@H](OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1",Yes,single_pred_tox_herg,20
-CC(C)(c1ccc(OP(O)O)cc1)c1ccc(OP(O)O)cc1,"Is the following compound AMES mutagenic?
-CC(C)(c1ccc(OP(O)O)cc1)c1ccc(OP(O)O)cc1",No,single_pred_tox_ames,21
-OC1C(O)C(O)C(O)C(O)C1O,"Does the following compound cause drug-induced liver injury (DILI)?
-OC1C(O)C(O)C(O)C(O)C1O",No,single_pred_tox_dili,22
-COC(=O)/C=C/c1ccc(-c2nc(-c3ccc(N4CCCC4)cc3)c(-c3ccc(N4CCCC4)cc3)[nH]2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COC(=O)/C=C/c1ccc(-c2nc(-c3ccc(N4CCCC4)cc3)c(-c3ccc(N4CCCC4)cc3)[nH]2)cc1",Yes,single_pred_adme_pgp,23
-CCOc1ccc(NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCOc1ccc(NCc2nnc(SCc3ccccc3Cl)n2-c2ccccc2)cc1",Yes,single_pred_adme_cyp2c19,24
-CN1C[C@@H](C(=O)NC2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CN1C[C@@H](C(=O)NC2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21",Yes,single_pred_adme_pgp,25
-O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Cl)c(Cl)cc2o1,"Does the following compound block the hERG channel?
-O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Cl)c(Cl)cc2o1",Yes,single_pred_tox_herg,26
-COc1cccc(C(=O)N2N=C(c3cccc(OC)c3)CC2(O)C(F)(F)F)c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-COc1cccc(C(=O)N2N=C(c3cccc(OC)c3)CC2(O)C(F)(F)F)c1",Yes,single_pred_adme_cyp2c19,27
-Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,"Does the following compound cause drug-induced liver injury (DILI)?
-Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12",Yes,single_pred_tox_dili,28
-O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(F)F)CC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(F)F)CC1",Yes,single_pred_adme_pgp,29
-O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1,"Does the following compound block the hERG channel?
-O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1",Yes,single_pred_tox_herg,30
-CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1,"Does the following compound block the hERG channel?
-CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1",Yes,single_pred_tox_herg,31
-O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Mn+2],"Does the following compound block the hERG channel?
-O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Mn+2]",No,single_pred_tox_herg,32
-CCOc1ccccc1C(=O)NCCCN1CCOCC1,"Does the following compound block the hERG channel?
-CCOc1ccccc1C(=O)NCCCN1CCOCC1",Yes,single_pred_tox_herg,33
-COc1cc2c(cc1OC)CN(CCNC(=O)c1cccc(Cl)c1NC(=O)c1ccc(C(C)C)cc1)CC2,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1cc2c(cc1OC)CN(CCNC(=O)c1cccc(Cl)c1NC(=O)c1ccc(C(C)C)cc1)CC2",Yes,single_pred_adme_pgp,34
-O=S(=O)(Cc1ccccc1)N1C2c3ccccc3-c3ccccc3C21,"Is the following compound AMES mutagenic?
-O=S(=O)(Cc1ccccc1)N1C2c3ccccc3-c3ccccc3C21",Yes,single_pred_tox_ames,35
-CC(C)NCC(O)c1cc(O)cc(O)c1,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(C)NCC(O)c1cc(O)cc(O)c1",No,single_pred_tox_dili,36
-CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O",No,single_pred_adme_pgp,37
-C#CCN(C)C(C)Cc1ccccc1,"Does the following compound cause drug-induced liver injury (DILI)?
-C#CCN(C)C(C)Cc1ccccc1",No,single_pred_tox_dili,38
-CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O",Yes,single_pred_tox_dili,39
-CCOC(=O)C(C#N)c1snc2c([N+](=O)[O-])cccc12,"Is the following compound AMES mutagenic?
-CCOC(=O)C(C#N)c1snc2c([N+](=O)[O-])cccc12",Yes,single_pred_tox_ames,40
-CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,"Does the following compound block the hERG channel?
-CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1",No,single_pred_tox_herg,41
-CC(/C=C(\C#N)c1ccc(F)cc1)C(c1ccccc1)C(C#N)c1ccc(F)cc1,"Is the following compound AMES mutagenic?
-CC(/C=C(\C#N)c1ccc(F)cc1)C(c1ccccc1)C(C#N)c1ccc(F)cc1",No,single_pred_tox_ames,42
-CCCNC[C@@H](O)c1oc2ccccc2c1CC,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CCCNC[C@@H](O)c1oc2ccccc2c1CC",Yes,single_pred_adme_pgp,43
-C=C1c2c(OC[C@@H](O)CN3CCCCC3)cccc2C(=O)[C@@H]1c1ccccc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-C=C1c2c(OC[C@@H](O)CN3CCCCC3)cccc2C(=O)[C@@H]1c1ccccc1",Yes,single_pred_adme_pgp,44
-O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,"Does the following compound cause drug-induced liver injury (DILI)?
-O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1",Yes,single_pred_tox_dili,45
-OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,"Does the following compound cause drug-induced liver injury (DILI)?
-OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1",No,single_pred_tox_dili,46
-NC(N)=NC[C@@H](N)C(=O)O,"Does the following compound block the hERG channel?
-NC(N)=NC[C@@H](N)C(=O)O",No,single_pred_tox_herg,47
-C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,"Does the following compound cause drug-induced liver injury (DILI)?
-C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC",No,single_pred_tox_dili,48
-CC(=O)Nc1nc2c3cccnc3cc(C)c2n1C,"Is the following compound AMES mutagenic?
-CC(=O)Nc1nc2c3cccnc3cc(C)c2n1C",Yes,single_pred_tox_ames,49
-COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc1)CC2,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc1)CC2",Yes,single_pred_adme_pgp,50
-COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,"Does the following compound cause drug-induced liver injury (DILI)?
-COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12",Yes,single_pred_tox_dili,51
-C[N+](C)(C)CC(=O)[O-],"Does the following compound cause drug-induced liver injury (DILI)?
-C[N+](C)(C)CC(=O)[O-]",No,single_pred_tox_dili,52
-Cc1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Cc1ccc(NC(=O)NNS(=O)(=O)c2ccc(Br)cc2)cc1",No,single_pred_adme_cyp2c19,53
-CC(C)(O)c1ccc([C@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,"Does the following compound block the hERG channel?
-CC(C)(O)c1ccc([C@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1",No,single_pred_tox_herg,54
-NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,"Does the following compound cause drug-induced liver injury (DILI)?
-NC(N)=NC(=O)c1nc(Cl)c(N)nc1N",Yes,single_pred_tox_dili,55
-CC(=O)OCC12OOC1(C)c1ccccc1O2,"Is the following compound AMES mutagenic?
-CC(=O)OCC12OOC1(C)c1ccccc1O2",Yes,single_pred_tox_ames,56
-CCN(CC)C(=S)SSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,"Is the following compound AMES mutagenic?
-CCN(CC)C(=S)SSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O",No,single_pred_tox_ames,57
-COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,"Does the following compound cause drug-induced liver injury (DILI)?
-COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12",Yes,single_pred_tox_dili,58
-CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@@H](C(=O)OC)[C@@H]2OC)cc1OC,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@@H](C(=O)OC)[C@@H]2OC)cc1OC",No,single_pred_adme_pgp,59
-O=C1NCCN1CCN1CCC([C@@H]2CN(c3ccc(F)cc3)c3ccccc32)CC1,"Does the following compound block the hERG channel?
-O=C1NCCN1CCN1CCC([C@@H]2CN(c3ccc(F)cc3)c3ccccc32)CC1",Yes,single_pred_tox_herg,60
-C[C@@](O)(c1ccccc1)[C@H]1C=CC([C@H](c2cc[n+](O)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)=CN1,"Does the following compound block the hERG channel?
-C[C@@](O)(c1ccccc1)[C@H]1C=CC([C@H](c2cc[n+](O)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)=CN1",Yes,single_pred_tox_herg,61
-CCCC[C@@H](CC)COC(=O)/C=C/c1ccc(OC)cc1,"Is the following compound AMES mutagenic?
-CCCC[C@@H](CC)COC(=O)/C=C/c1ccc(OC)cc1",No,single_pred_tox_ames,62
-CC(=O)c1ccc(OC[C@@H](O)CNCCC(c2ccccc2)c2ccccc2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CC(=O)c1ccc(OC[C@@H](O)CNCCC(c2ccccc2)c2ccccc2)cc1",Yes,single_pred_adme_pgp,63
-CN=[N+](C)[O-],"Is the following compound AMES mutagenic?
-CN=[N+](C)[O-]",Yes,single_pred_tox_ames,64
-CC(C)(NC(=O)c1ccc(O)cc1)C(=O)O,"Does the following compound block the hERG channel?
-CC(C)(NC(=O)c1ccc(O)cc1)C(=O)O",No,single_pred_tox_herg,65
-COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1,"Does the following compound block the hERG channel?
-COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1",No,single_pred_tox_herg,66
-NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,"Does the following compound block the hERG channel?
-NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1",Yes,single_pred_tox_herg,67
-CCOC(=O)N1CCN(C(=O)C(C)SCc2ccccc2)CC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCOC(=O)N1CCN(C(=O)C(C)SCc2ccccc2)CC1",No,single_pred_adme_cyp2c19,68
-CC(C)N=C=NC(C)C,"Is the following compound AMES mutagenic?
-CC(C)N=C=NC(C)C",No,single_pred_tox_ames,69
-NC[C@@H](O)CSP(=O)(O)O,"Does the following compound block the hERG channel?
-NC[C@@H](O)CSP(=O)(O)O",No,single_pred_tox_herg,70
-Brc1ccccc1,"Is the following compound AMES mutagenic?
-Brc1ccccc1",No,single_pred_tox_ames,71
-CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,"Does the following compound cause drug-induced liver injury (DILI)?
-CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21",Yes,single_pred_tox_dili,72
-CSc1ccccc1OC[C@H](O)CNC(C)C,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CSc1ccccc1OC[C@H](O)CNC(C)C",No,single_pred_adme_pgp,73
-COc1cc([C@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1cc([C@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC",No,single_pred_adme_pgp,74
-O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1",No,single_pred_adme_pgp,75
-Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
-Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1",Yes,single_pred_tox_dili,76
-CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O",No,single_pred_adme_pgp,77
-CN(C)/C=N/c1ncc(C(=O)c2ccc3ccccc3c2)s1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CN(C)/C=N/c1ncc(C(=O)c2ccc3ccccc3c2)s1",Yes,single_pred_adme_cyp2c19,78
-CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1",Yes,single_pred_adme_pgp,79
-O=C(O)C1CSC(c2ccccc2O)N1C(=O)CCS,"Is the following compound AMES mutagenic?
-O=C(O)C1CSC(c2ccccc2O)N1C(=O)CCS",No,single_pred_tox_ames,80
-C[C@H]1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21,"Does the following compound block the hERG channel?
-C[C@H]1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21",No,single_pred_tox_herg,81
-O=C(NC1CCCC1)C1CC(c2ccc(F)cc2)=NO1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=C(NC1CCCC1)C1CC(c2ccc(F)cc2)=NO1",Yes,single_pred_adme_cyp2c19,82
-O=C(CCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2)CC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=C(CCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2ccccc2)CC1",No,single_pred_adme_cyp2c19,83
-CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1",No,single_pred_adme_pgp,84
-CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2",Yes,single_pred_tox_dili,85
-Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
-Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1",Yes,single_pred_tox_dili,86
-O[C@](CC[NH+]1CCCCC1)(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2,"Does the following compound block the hERG channel?
-O[C@](CC[NH+]1CCCCC1)(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2",No,single_pred_tox_herg,87
-CCCCC,"Is the following compound AMES mutagenic?
-CCCCC",No,single_pred_tox_ames,88
-COc1ccc(CCN(C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC,"Does the following compound block the hERG channel?
-COc1ccc(CCN(C)CCCN(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccc(OC)c(OC)c2)cc1OC",Yes,single_pred_tox_herg,89
-CC(C)[NH2+]C[C@H](O)c1ccc(NS(C)(=O)=O)cc1,"Does the following compound block the hERG channel?
-CC(C)[NH2+]C[C@H](O)c1ccc(NS(C)(=O)=O)cc1",No,single_pred_tox_herg,90
-CC(C)(C)NC(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,"Is the following compound AMES mutagenic?
-CC(C)(C)NC(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O",No,single_pred_tox_ames,91
-COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(C(C)C)cc1)CC2,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1cc2c(cc1OC)CN(CCNC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(C(C)C)cc1)CC2",Yes,single_pred_adme_pgp,92
-CC(CN1c2ccccc2CCc2ccccc21)C[NH+](C)C,"Does the following compound block the hERG channel?
-CC(CN1c2ccccc2CCc2ccccc21)C[NH+](C)C",Yes,single_pred_tox_herg,93
-NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O",No,single_pred_adme_cyp2c19,94
-CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,"Does the following compound block the hERG channel?
-CC(C)(C)c1ccc([C@@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1",Yes,single_pred_tox_herg,95
-CNc1ccc(-c2[nH]c(-c3ccc(/C=C/C(=O)OC)cc3)nc2-c2ccc(N(C)C)cc2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CNc1ccc(-c2[nH]c(-c3ccc(/C=C/C(=O)OC)cc3)nc2-c2ccc(N(C)C)cc2)cc1",Yes,single_pred_adme_pgp,96
-C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,"Does the following compound cause drug-induced liver injury (DILI)?
-C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C",No,single_pred_tox_dili,97
-CCN(CC(=O)O)CC(=O)O,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCN(CC(=O)O)CC(=O)O",No,single_pred_adme_cyp2c19,98
-COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
-COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1",Yes,single_pred_tox_dili,99
-Cc1ccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1,"Is the following compound AMES mutagenic?
-Cc1ccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1",Yes,single_pred_tox_ames,100
-CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCC#N)c2n1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCC#N)c2n1",No,single_pred_adme_cyp2c19,101
-CCCCCc1cc(O)cc(O)c1,"Is the following compound AMES mutagenic?
-CCCCCc1cc(O)cc(O)c1",No,single_pred_tox_ames,102
-O=S(=O)(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=S(=O)(N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1",Yes,single_pred_adme_cyp2c19,103
-O=[N+]([O-])c1ccc2c(c1)Oc1cc(Cl)c(Cl)cc1O2,"Is the following compound AMES mutagenic?
-O=[N+]([O-])c1ccc2c(c1)Oc1cc(Cl)c(Cl)cc1O2",Yes,single_pred_tox_ames,104
-CC1CCN(C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)CC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CC1CCN(C(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)CC1",Yes,single_pred_adme_cyp2c19,105
-Cc1cn2ccn(CC3(c4ccccc4)CC3)c(=O)c2n1,"Does the following compound block the hERG channel?
-Cc1cn2ccn(CC3(c4ccccc4)CC3)c(=O)c2n1",No,single_pred_tox_herg,106
-CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@@H](C(C)C)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCN)NC1=O)[C@H](C)O,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@@H](C(C)C)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCN)NC1=O)[C@H](C)O",No,single_pred_adme_cyp2c19,107
-CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2cccs2)CC1,"Does the following compound block the hERG channel?
-CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2cccs2)CC1",Yes,single_pred_tox_herg,108
-NC1CCCCC1N.O=C([O-])C(=O)[O-].[Pt+2],"Does the following compound cause drug-induced liver injury (DILI)?
-NC1CCCCC1N.O=C([O-])C(=O)[O-].[Pt+2]",Yes,single_pred_tox_dili,109
-CCc1nnc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)s1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCc1nnc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)s1",Yes,single_pred_adme_cyp2c19,110
-COc1cccc(CCN2CCN(c3ncnc4c(C#N)c5n(c34)CCCC5)CC2)c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1cccc(CCN2CCN(c3ncnc4c(C#N)c5n(c34)CCCC5)CC2)c1",Yes,single_pred_adme_pgp,111
-OCCNc1ccc(N=Nc2ccc(N(CCO)CCO)cc2)cc1,"Is the following compound AMES mutagenic?
-OCCNc1ccc(N=Nc2ccc(N(CCO)CCO)cc2)cc1",No,single_pred_tox_ames,112
-Clc1ccc([C@H](c2ccccc2Cl)C(Cl)Cl)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-Clc1ccc([C@H](c2ccccc2Cl)C(Cl)Cl)cc1",No,single_pred_adme_pgp,113
-CCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccs1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCn1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccs1",Yes,single_pred_adme_cyp2c19,114
-CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,"Is the following compound AMES mutagenic?
-CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12",No,single_pred_tox_ames,115
-CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
-CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1",No,single_pred_tox_dili,116
-Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C,"Does the following compound block the hERG channel?
-Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C",No,single_pred_tox_herg,117
-Br.COC(=O)Cn1c(=N)n(CCN2CCCCC2)c2ccccc21,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Br.COC(=O)Cn1c(=N)n(CCN2CCCCC2)c2ccccc21",No,single_pred_adme_cyp2c19,118
-COC1=CC(=O)c2c3nc4ccncc4c-3c[nH]c2C1=O,"Is the following compound AMES mutagenic?
-COC1=CC(=O)c2c3nc4ccncc4c-3c[nH]c2C1=O",Yes,single_pred_tox_ames,119
-CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(CCc4ccccc4)c3n2)CC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(CCc4ccccc4)c3n2)CC1",No,single_pred_adme_cyp2c19,120
-COc1ccc(OC)c(C(O)C(C)N)c1,"Does the following compound cause drug-induced liver injury (DILI)?
-COc1ccc(OC)c(C(O)C(C)N)c1",No,single_pred_tox_dili,121
-Cc1ccc(NNS(=O)(=O)c2ccc(C)cc2)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Cc1ccc(NNS(=O)(=O)c2ccc(C)cc2)cc1",Yes,single_pred_adme_cyp2c19,122
-CN(C)c1ccc(CNc2ncc(Br)cc2Br)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CN(C)c1ccc(CNc2ncc(Br)cc2Br)cc1",Yes,single_pred_adme_cyp2c19,123
-CCN(CC)c1ccc([N+]#N)cc1,"Is the following compound AMES mutagenic?
-CCN(CC)c1ccc([N+]#N)cc1",Yes,single_pred_tox_ames,124
-Cn1cc[nH]c1=S,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-Cn1cc[nH]c1=S",No,single_pred_adme_pgp,125
-CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
-CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1",Yes,single_pred_tox_dili,126
-CC1=CC(=O)CC(C)(C)C1,"Is the following compound AMES mutagenic?
-CC1=CC(=O)CC(C)(C)C1",No,single_pred_tox_ames,127
-CCC(C)NC(=O)C1CC(c2ccc(OC)cc2)=NO1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCC(C)NC(=O)C1CC(c2ccc(OC)cc2)=NO1",Yes,single_pred_adme_cyp2c19,128
-OC[C@@H](O)CN1CCN(c2ccccc2)CC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-OC[C@@H](O)CN1CCN(c2ccccc2)CC1",No,single_pred_adme_pgp,129
-CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1",Yes,single_pred_adme_pgp,130
-NCCCP(=O)(O)CC1CCCCC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-NCCCP(=O)(O)CC1CCCCC1",No,single_pred_adme_cyp2c19,131
-CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1",Yes,single_pred_tox_dili,132
-Cc1ncc(CO)c(CO)c1O,"Does the following compound block the hERG channel?
-Cc1ncc(CO)c(CO)c1O",No,single_pred_tox_herg,133
-C[N+]1(C)CCc2cc3c(cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-C[N+]1(C)CCc2cc3c(cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3",No,single_pred_adme_cyp2c19,134
-CNCC(O)c1ccc(O)c(O)c1,"Does the following compound cause drug-induced liver injury (DILI)?
-CNCC(O)c1ccc(O)c(O)c1",No,single_pred_tox_dili,135
-Cc1c(C(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)CNC(C)C,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-Cc1c(C(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)CNC(C)C",Yes,single_pred_adme_pgp,136
-Cc1cc(C(=O)NNCc2ccccc2)no1,"Does the following compound cause drug-induced liver injury (DILI)?
-Cc1cc(C(=O)NNCc2ccccc2)no1",Yes,single_pred_tox_dili,137
-Cc1cnc(C)cn1,"Is the following compound AMES mutagenic?
-Cc1cnc(C)cn1",No,single_pred_tox_ames,138
-CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,"Does the following compound cause drug-induced liver injury (DILI)?
-CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1",No,single_pred_tox_dili,139
-CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1",Yes,single_pred_adme_pgp,140
-CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21",No,single_pred_adme_pgp,141
-O=C1OCc2cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c3c(O)c21,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-O=C1OCc2cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c3c(O)c21",No,single_pred_adme_pgp,142
-C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23,"Does the following compound block the hERG channel?
-C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23",No,single_pred_tox_herg,143
-CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,"Does the following compound cause drug-induced liver injury (DILI)?
-CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1",Yes,single_pred_tox_dili,144
-COc1cc(/C=C/C(=O)N2CCN(CC(=O)O)CC2)cc(OC)c1OC,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1cc(/C=C/C(=O)N2CCN(CC(=O)O)CC2)cc(OC)c1OC",No,single_pred_adme_pgp,145
-COc1cccc2c(=O)c3ccccc3n(CCCN3CCCCC3)c12,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1cccc2c(=O)c3ccccc3n(CCCN3CCCCC3)c12",Yes,single_pred_adme_pgp,146
-O=C1CCCc2ccccc2N1Cc1cccc(Cl)c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=C1CCCc2ccccc2N1Cc1cccc(Cl)c1",Yes,single_pred_adme_cyp2c19,147
-NC(=O)Nc1nc2ccccc2[nH]1,"Is the following compound AMES mutagenic?
-NC(=O)Nc1nc2ccccc2[nH]1",Yes,single_pred_tox_ames,148
-O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,"Does the following compound cause drug-induced liver injury (DILI)?
-O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O",Yes,single_pred_tox_dili,149
-COc1ccc(CNc2nc(-c3ccoc3)nc3ccccc23)c(OC)c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-COc1ccc(CNc2nc(-c3ccoc3)nc3ccccc23)c(OC)c1",Yes,single_pred_adme_cyp2c19,150
-O=[N+]([O-])c1cc2c([nH]c3ccccc32)c([N+](=O)[O-])c1O,"Is the following compound AMES mutagenic?
-O=[N+]([O-])c1cc2c([nH]c3ccccc32)c([N+](=O)[O-])c1O",Yes,single_pred_tox_ames,151
-Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3[C@@H](C)S2)CC1,"Does the following compound block the hERG channel?
-Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3[C@@H](C)S2)CC1",No,single_pred_tox_herg,152
-CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,"Is the following compound AMES mutagenic?
-CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1",No,single_pred_tox_ames,153
-COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3csc(C)n3)cc1)CC2,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3csc(C)n3)cc1)CC2",Yes,single_pred_adme_pgp,154
-O=C(CCc1ccccc1)c1cc(O)ccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-O=C(CCc1ccccc1)c1cc(O)ccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1",Yes,single_pred_adme_pgp,155
-CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl",No,single_pred_adme_pgp,156
-Oc1cccc2cccnc12,"Does the following compound cause drug-induced liver injury (DILI)?
-Oc1cccc2cccnc12",Yes,single_pred_tox_dili,157
-Cn1c(=O)c2nc[nH]c2n(C)c1=O,"Does the following compound block the hERG channel?
-Cn1c(=O)c2nc[nH]c2n(C)c1=O",No,single_pred_tox_herg,158
-CN(C)C(=N)N=C(N)N,"Does the following compound cause drug-induced liver injury (DILI)?
-CN(C)C(=N)N=C(N)N",No,single_pred_tox_dili,159
-Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O",Yes,single_pred_adme_pgp,160
-CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C",Yes,single_pred_adme_pgp,161
-CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
-CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1",No,single_pred_tox_dili,162
-Cc1cnc2c(n1)c(C)c(C)c1c2nc(N)n1C,"Is the following compound AMES mutagenic?
-Cc1cnc2c(n1)c(C)c(C)c1c2nc(N)n1C",Yes,single_pred_tox_ames,163
-CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC,"Is the following compound AMES mutagenic?
-CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC",No,single_pred_tox_ames,164
-O=[N+]([O-])c1cccc([N+](=O)[O-])c1,"Is the following compound AMES mutagenic?
-O=[N+]([O-])c1cccc([N+](=O)[O-])c1",Yes,single_pred_tox_ames,165
-CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCN(C)C[C@H]21,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCN(C)C[C@H]21",Yes,single_pred_adme_pgp,166
-CC(COc1ccccc1)N(CCCl)Cc1ccccc1,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(COc1ccccc1)N(CCCl)Cc1ccccc1",No,single_pred_tox_dili,167
-CCCN(CCC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(NC)cc2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CCCN(CCC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(NC)cc2)cc1",Yes,single_pred_adme_pgp,168
-CNS(=O)(=O)Cc1ccc2c(c1)C(CC[NH+](C)C)C=N2,"Does the following compound block the hERG channel?
-CNS(=O)(=O)Cc1ccc2c(c1)C(CC[NH+](C)C)C=N2",No,single_pred_tox_herg,169
-Fc1cc(F)c2cccnc2c1,"Is the following compound AMES mutagenic?
-Fc1cc(F)c2cccnc2c1",Yes,single_pred_tox_ames,170
-O=Cc1ccc(Cl)cc1,"Is the following compound AMES mutagenic?
-O=Cc1ccc(Cl)cc1",No,single_pred_tox_ames,171
-O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1",No,single_pred_adme_cyp2c19,172
-Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,"Does the following compound block the hERG channel?
-Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1",Yes,single_pred_tox_herg,173
-CC(C)(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2n1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CC(C)(C)c1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2n1",Yes,single_pred_adme_cyp2c19,174
-Cc1cn2ccn(CC3(c4ccc(C(F)(F)F)cc4)CC3)c(=O)c2n1,"Does the following compound block the hERG channel?
-Cc1cn2ccn(CC3(c4ccc(C(F)(F)F)cc4)CC3)c(=O)c2n1",Yes,single_pred_tox_herg,175
-NCCCC(O)(P(=O)(O)O)P(=O)(O)O,"Does the following compound cause drug-induced liver injury (DILI)?
-NCCCC(O)(P(=O)(O)O)P(=O)(O)O",No,single_pred_tox_dili,176
-c1nc(N2CCOCC2)c2nc(N3CCOCC3)nc(N3CCOCC3)c2n1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-c1nc(N2CCOCC2)c2nc(N3CCOCC3)nc(N3CCOCC3)c2n1",No,single_pred_adme_pgp,177
-C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CCCC(C)C,"Is the following compound AMES mutagenic?
-C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CCCC(C)C",No,single_pred_tox_ames,178
-Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
-Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1",No,single_pred_tox_dili,179
-O=c1cnc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=c1cnc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1",No,single_pred_adme_cyp2c19,180
-Cc1ccc2nsc(NC(=O)C(Cl)(Cl)Cl)c2c1,"Is the following compound AMES mutagenic?
-Cc1ccc2nsc(NC(=O)C(Cl)(Cl)Cl)c2c1",Yes,single_pred_tox_ames,181
-CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CC[C@@]1(c2ccccc2)NC(=O)N(C)C1=O",No,single_pred_adme_pgp,182
-O=C(CCc1cccc2ccccc12)c1ccccc1OC[C@@H](O)CN1CCOCC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-O=C(CCc1cccc2ccccc12)c1ccccc1OC[C@@H](O)CN1CCOCC1",Yes,single_pred_adme_pgp,183
-CN(C)S(=O)(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CN(C)S(=O)(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1",Yes,single_pred_adme_cyp2c19,184
-CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],"Is the following compound AMES mutagenic?
-CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]",No,single_pred_tox_ames,185
-CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,"Does the following compound cause drug-induced liver injury (DILI)?
-CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1",Yes,single_pred_tox_dili,186
-CNC(=O)ON(C(C)=O)C(=O)NC,"Is the following compound AMES mutagenic?
-CNC(=O)ON(C(C)=O)C(=O)NC",Yes,single_pred_tox_ames,187
-COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3",No,single_pred_adme_pgp,188
-CCN(CC)CCC[C@@H](C)Nc1cc(OC)cc2cccnc12,"Is the following compound AMES mutagenic?
-CCN(CC)CCC[C@@H](C)Nc1cc(OC)cc2cccnc12",Yes,single_pred_tox_ames,189
-Oc1cccc(Nc2ccccc2)c1,"Is the following compound AMES mutagenic?
-Oc1cccc(Nc2ccccc2)c1",No,single_pred_tox_ames,190
-O=C(O)c1cccc(C[C@H](Br)C(=O)O)c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=C(O)c1cccc(C[C@H](Br)C(=O)O)c1",No,single_pred_adme_cyp2c19,191
-CC(=O)n1nc(-c2ccco2)nc1N,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CC(=O)n1nc(-c2ccco2)nc1N",Yes,single_pred_adme_cyp2c19,192
-CNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-],"Is the following compound AMES mutagenic?
-CNc1ccc(N(CCO)CCO)cc1[N+](=O)[O-]",Yes,single_pred_tox_ames,193
-C=CC(=O)OCCCCC,"Is the following compound AMES mutagenic?
-C=CC(=O)OCCCCC",No,single_pred_tox_ames,194
-CC(=O)Oc1ccccc1C(=O)O,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(=O)Oc1ccccc1C(=O)O",No,single_pred_tox_dili,195
-CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,"Does the following compound cause drug-induced liver injury (DILI)?
-CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1",Yes,single_pred_tox_dili,196
-CCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O,"Does the following compound block the hERG channel?
-CCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O",Yes,single_pred_tox_herg,197
-Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,"Does the following compound cause drug-induced liver injury (DILI)?
-Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O",Yes,single_pred_tox_dili,198
-c1ccc(-c2[nH]c3ccccc3c2C2CCN(c3ccccc3)CC2)cc1,"Does the following compound block the hERG channel?
-c1ccc(-c2[nH]c3ccccc3c2C2CCN(c3ccccc3)CC2)cc1",Yes,single_pred_tox_herg,199
-O=C(Nc1ccccc1C(=O)N[C@@H]1CCCC[C@@H]1N1CCN(c2ccccc2)CC1)c1cnc2ccccc2c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-O=C(Nc1ccccc1C(=O)N[C@@H]1CCCC[C@@H]1N1CCN(c2ccccc2)CC1)c1cnc2ccccc2c1",Yes,single_pred_adme_pgp,200
-CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,"Is the following compound AMES mutagenic?
-CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O",Yes,single_pred_tox_ames,201
-COc1ccc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)cc1OC,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1ccc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)cc1OC",Yes,single_pred_adme_pgp,202
-CCN(CC)c1ccccc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CCN(CC)c1ccccc1",No,single_pred_adme_pgp,203
-N[C@@H](C(=O)O)[C@@H](N)C(=O)O,"Does the following compound block the hERG channel?
-N[C@@H](C(=O)O)[C@@H](N)C(=O)O",No,single_pred_tox_herg,204
-COc1ccc(C=NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-COc1ccc(C=NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1",No,single_pred_adme_cyp2c19,205
-CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1",No,single_pred_adme_pgp,206
-COc1ccc(-n2c(=O)c(C)nc3cnc(N4CCNCC4)nc32)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-COc1ccc(-n2c(=O)c(C)nc3cnc(N4CCNCC4)nc32)cc1",No,single_pred_adme_cyp2c19,207
-CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I",No,single_pred_tox_dili,208
-Clc1ccccc1CN1CCc2sccc2C1,"Does the following compound cause drug-induced liver injury (DILI)?
-Clc1ccccc1CN1CCc2sccc2C1",Yes,single_pred_tox_dili,209
-CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH2+]C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,"Does the following compound block the hERG channel?
-CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH2+]C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O",No,single_pred_tox_herg,210
-CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(C)NCC(O)COc1ccc(CC(N)=O)cc1",No,single_pred_tox_dili,211
-NC(Cc1ccccc1)C(=O)O,"Is the following compound AMES mutagenic?
-NC(Cc1ccccc1)C(=O)O",No,single_pred_tox_ames,212
-CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1,"Is the following compound AMES mutagenic?
-CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1",No,single_pred_tox_ames,213
-CN(C)c1ccc(-c2nc(-c3ccc(/C=C/C#N)cc3)[nH]c2-c2ccc(N(C)C)cc2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CN(C)c1ccc(-c2nc(-c3ccc(/C=C/C#N)cc3)[nH]c2-c2ccc(N(C)C)cc2)cc1",Yes,single_pred_adme_pgp,214
-CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1,"Does the following compound block the hERG channel?
-CC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(Cl)c1",No,single_pred_tox_herg,215
-COC(=O)C1=CC[C@@H]2CC[C@@H]1[NH+]2C,"Does the following compound block the hERG channel?
-COC(=O)C1=CC[C@@H]2CC[C@@H]1[NH+]2C",No,single_pred_tox_herg,216
-O=Cc1ccc2ccc3cccc4ccc1c2c34,"Is the following compound AMES mutagenic?
-O=Cc1ccc2ccc3cccc4ccc1c2c34",Yes,single_pred_tox_ames,217
-COc1cc(C(=O)N=S(=O)([O-])c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,"Does the following compound block the hERG channel?
-COc1cc(C(=O)N=S(=O)([O-])c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12",Yes,single_pred_tox_herg,218
-Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,"Does the following compound cause drug-induced liver injury (DILI)?
-Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1",Yes,single_pred_tox_dili,219
-CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(N)=C(C)C1=O)[C@@H]2COC(N)=O,"Is the following compound AMES mutagenic?
-CO[C@]12[C@H]3N[C@H]3CN1C1=C(C(=O)C(N)=C(C)C1=O)[C@@H]2COC(N)=O",Yes,single_pred_tox_ames,220
-O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)ccc(Nc3ccc(S(=O)(=O)O)cc3)c21,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)ccc(Nc3ccc(S(=O)(=O)O)cc3)c21",Yes,single_pred_adme_cyp2c19,221
-O=S(=O)(c1ccccc1)N1CCC2(CC1)CN(c1ccncc1)C2,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=S(=O)(c1ccccc1)N1CCC2(CC1)CN(c1ccncc1)C2",No,single_pred_adme_cyp2c19,222
-CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O",Yes,single_pred_tox_dili,223
-COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c1[N+](C1CC1)=C[C@@H](C(=O)[O-])C2=O,"Does the following compound block the hERG channel?
-COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c1[N+](C1CC1)=C[C@@H](C(=O)[O-])C2=O",No,single_pred_tox_herg,224
-O=C([O-])C1=C[N+](C2CC2)=C2C=C(N3CC[NH2+]CC3)C(F)=C[C@H]2C1=O,"Does the following compound block the hERG channel?
-O=C([O-])C1=C[N+](C2CC2)=C2C=C(N3CC[NH2+]CC3)C(F)=C[C@H]2C1=O",No,single_pred_tox_herg,225
-Cc1cccc(CNc2ncncc2-c2cccc(C#N)c2)c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Cc1cccc(CNc2ncncc2-c2cccc(C#N)c2)c1",Yes,single_pred_adme_cyp2c19,226
-Cc1ccc(O)c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,"Does the following compound block the hERG channel?
-Cc1ccc(O)c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)c1",Yes,single_pred_tox_herg,227
-CCCCCCC[C@@H]1CC(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)[C@H](OCOC)CC(=O)O1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CCCCCCC[C@@H]1CC(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)[C@H](OCOC)CC(=O)O1",Yes,single_pred_adme_pgp,228
-COc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4OC)CC3)CC2)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-COc1ccc(C(=O)N2CCC3(CCN(Cc4ccccc4OC)CC3)CC2)cc1",No,single_pred_adme_cyp2c19,229
-CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1,"Does the following compound block the hERG channel?
-CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1",No,single_pred_tox_herg,230
-O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl,"Is the following compound AMES mutagenic?
-O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl",No,single_pred_tox_ames,231
-CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O,"Does the following compound cause drug-induced liver injury (DILI)?
-CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O",Yes,single_pred_tox_dili,232
-c1cc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)ccc1C1=NCCN1,"Is the following compound AMES mutagenic?
-c1cc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)ccc1C1=NCCN1",No,single_pred_tox_ames,233
-Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1",No,single_pred_adme_pgp,234
-CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,"Is the following compound AMES mutagenic?
-CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl",No,single_pred_tox_ames,235
-c1nc(N2CCOCC2)c2ncnc(N3CCOCC3)c2n1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-c1nc(N2CCOCC2)c2ncnc(N3CCOCC3)c2n1",No,single_pred_adme_pgp,236
-CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,"Does the following compound cause drug-induced liver injury (DILI)?
-CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21",No,single_pred_tox_dili,237
-COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,"Does the following compound cause drug-induced liver injury (DILI)?
-COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3",No,single_pred_tox_dili,238
-COC(=COC(N)=O)c1c(O)c(N2CC2)c(C)c(O)c1N1CC1,"Is the following compound AMES mutagenic?
-COC(=COC(N)=O)c1c(O)c(N2CC2)c(C)c(O)c1N1CC1",Yes,single_pred_tox_ames,239
-CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
-CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1",No,single_pred_tox_dili,240
-Cc1cc(N)c(C)c2c1[nH]c1ccc(O)cc12,"Is the following compound AMES mutagenic?
-Cc1cc(N)c(C)c2c1[nH]c1ccc(O)cc12",Yes,single_pred_tox_ames,241
-CN1CCN(CCCNC(=O)c2ccc(CSCc3cccc(Cl)c3)o2)CC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CN1CCN(CCCNC(=O)c2ccc(CSCc3cccc(Cl)c3)o2)CC1",No,single_pred_adme_cyp2c19,242
-CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(N)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(N)cc1",Yes,single_pred_adme_cyp2c19,243
-CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,"Does the following compound cause drug-induced liver injury (DILI)?
-CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F",No,single_pred_tox_dili,244
-NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,"Does the following compound cause drug-induced liver injury (DILI)?
-NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O",No,single_pred_tox_dili,245
-O=C(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl,"Is the following compound AMES mutagenic?
-O=C(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl",No,single_pred_tox_ames,246
-Nc1c2c(nc3ccccc13)CCCC2,"Does the following compound cause drug-induced liver injury (DILI)?
-Nc1c2c(nc3ccccc13)CCCC2",No,single_pred_tox_dili,247
-NC(CO)(CO)CO,"Does the following compound cause drug-induced liver injury (DILI)?
-NC(CO)(CO)CO",No,single_pred_tox_dili,248
-CS(C)=O,"Is the following compound AMES mutagenic?
-CS(C)=O",No,single_pred_tox_ames,249
-Cc1ccccc1N,"Is the following compound AMES mutagenic?
-Cc1ccccc1N",Yes,single_pred_tox_ames,250
-ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl",No,single_pred_adme_pgp,251
-CCOC(=O)[C@@H](O)Cc1cnc2ccccc2n1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCOC(=O)[C@@H](O)Cc1cnc2ccccc2n1",No,single_pred_adme_cyp2c19,252
-N/C(=N\OC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(Cl)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-N/C(=N\OC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(Cl)cc1",Yes,single_pred_adme_cyp2c19,253
-CCCCCCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1,"Does the following compound block the hERG channel?
-CCCCCCCN(CC)CCCCc1ccc([N+](=O)[O-])cc1",Yes,single_pred_tox_herg,254
-COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,"Does the following compound cause drug-induced liver injury (DILI)?
-COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC",Yes,single_pred_tox_dili,255
-CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC,"Does the following compound cause drug-induced liver injury (DILI)?
-CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC",No,single_pred_tox_dili,256
-N#Cc1cccc(/C=C/c2ccc([N+](=O)[O-])cc2)c1,"Is the following compound AMES mutagenic?
-N#Cc1cccc(/C=C/c2ccc([N+](=O)[O-])cc2)c1",Yes,single_pred_tox_ames,257
-CN1CCc2cc3c(c4c2[C@@H]1Cc1ccccc1-4)OCO3,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CN1CCc2cc3c(c4c2[C@@H]1Cc1ccccc1-4)OCO3",No,single_pred_adme_pgp,258
-COc1ccc(CCO[C@@H]2CCCC[C@@H]2N2CC[C@@H](O)C2)cc1OC,"Does the following compound block the hERG channel?
-COc1ccc(CCO[C@@H]2CCCC[C@@H]2N2CC[C@@H](O)C2)cc1OC",Yes,single_pred_tox_herg,259
-c1ccc(-c2[nH]c3ccccc3c2C2C[C@@H]3CC[C@H](C2)N3c2ccccc2)cc1,"Does the following compound block the hERG channel?
-c1ccc(-c2[nH]c3ccccc3c2C2C[C@@H]3CC[C@H](C2)N3c2ccccc2)cc1",Yes,single_pred_tox_herg,260
-NCCNC(=S)S,"Does the following compound block the hERG channel?
-NCCNC(=S)S",No,single_pred_tox_herg,261
-NCCC(O)(P(=O)(O)O)P(=O)(O)O,"Does the following compound cause drug-induced liver injury (DILI)?
-NCCC(O)(P(=O)(O)O)P(=O)(O)O",No,single_pred_tox_dili,262
-O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,"Does the following compound block the hERG channel?
-O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1",No,single_pred_tox_herg,263
-N#Cc1c2n(c3c(NS(=O)(=O)Cc4ccccc4)ncnc13)CCCC2,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-N#Cc1c2n(c3c(NS(=O)(=O)Cc4ccccc4)ncnc13)CCCC2",Yes,single_pred_adme_pgp,264
-COCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCOCC3)nc21,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-COCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCOCC3)nc21",No,single_pred_adme_cyp2c19,265
-Oc1cccc(O)c1,"Is the following compound AMES mutagenic?
-Oc1cccc(O)c1",No,single_pred_tox_ames,266
-Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2",No,single_pred_adme_pgp,267
-Oc1ccc(Cl)cc1C=Nc1cnc2ccccc2c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Oc1ccc(Cl)cc1C=Nc1cnc2ccccc2c1",No,single_pred_adme_cyp2c19,268
-COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(Cc3cccs3)c2=O)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(Cc3cccs3)c2=O)cc1",No,single_pred_adme_cyp2c19,269
-Cc1ccc(C(=O)O[C@H]2[C@H](C)Nc3ccccc3[C@@H]2N2CCCC2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-Cc1ccc(C(=O)O[C@H]2[C@H](C)Nc3ccccc3[C@@H]2N2CCCC2)cc1",Yes,single_pred_adme_pgp,270
-COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1",No,single_pred_adme_cyp2c19,271
-CO[C@@H]1/C=C\CC(=O)N2CCC[C@@H]2C(=O)OC[C@@H](C)C(=O)OC[C@H]1C,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CO[C@@H]1/C=C\CC(=O)N2CCC[C@@H]2C(=O)OC[C@@H](C)C(=O)OC[C@H]1C",No,single_pred_adme_cyp2c19,272
-CCCCOc1ccc(CNn2c(C)nc3ccccc3c2=O)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCCCOc1ccc(CNn2c(C)nc3ccccc3c2=O)cc1",Yes,single_pred_adme_cyp2c19,273
-COc1ccc(CN2CCNCC2)c(OC)c1OC,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1ccc(CN2CCNCC2)c(OC)c1OC",No,single_pred_adme_pgp,274
-Fc1ccc(-n2cc(C3CCN(CCN4CCNC4=S)CC3)c3ccccc32)cc1,"Does the following compound block the hERG channel?
-Fc1ccc(-n2cc(C3CCN(CCN4CCNC4=S)CC3)c3ccccc32)cc1",Yes,single_pred_tox_herg,275
-NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,"Is the following compound AMES mutagenic?
-NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1",Yes,single_pred_tox_ames,276
-CC[C@@H](OC(C)=O)C(C[C@@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1,"Does the following compound block the hERG channel?
-CC[C@@H](OC(C)=O)C(C[C@@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1",Yes,single_pred_tox_herg,277
-COc1cc(O)c2c(=O)c(OC)c(-c3ccc4c(c3)O[C@H](c3ccc(OC)c(OC)c3)[C@@H](CO)O4)oc2c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1cc(O)c2c(=O)c(OC)c(-c3ccc4c(c3)O[C@H](c3ccc(OC)c(OC)c3)[C@@H](CO)O4)oc2c1",Yes,single_pred_adme_pgp,278
-Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21",No,single_pred_adme_cyp2c19,279
-NC(=O)CI,"Is the following compound AMES mutagenic?
-NC(=O)CI",No,single_pred_tox_ames,280
-O=c1c2ccccc2n(CCCN2CCOCC2)c2ccccc12,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-O=c1c2ccccc2n(CCCN2CCOCC2)c2ccccc12",Yes,single_pred_adme_pgp,281
-CC(=O)NC(C(=O)N(CC(=O)O)N=O)C(C)C,"Is the following compound AMES mutagenic?
-CC(=O)NC(C(=O)N(CC(=O)O)N=O)C(C)C",Yes,single_pred_tox_ames,282
-COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccc(C(=O)N(C)C)cc5)cc34)c2c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccc(C(=O)N(C)C)cc5)cc34)c2c1",Yes,single_pred_adme_cyp2c19,283
-CCN(CC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(N)cc2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CCN(CC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(N)cc2)cc1",Yes,single_pred_adme_pgp,284
-O=C1C[C@@H](CCN2CCCCC2)Oc2ccccc21,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-O=C1C[C@@H](CCN2CCCCC2)Oc2ccccc21",No,single_pred_adme_pgp,285
-CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1",Yes,single_pred_adme_pgp,286
-COc1ccc(C[NH2+]CC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC,"Does the following compound block the hERG channel?
-COc1ccc(C[NH2+]CC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC",Yes,single_pred_tox_herg,287
-CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@@H]2C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@H]3[C@@H]2CC[C@@H]2C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O",No,single_pred_adme_cyp2c19,288
-Clc1cccc(Cl)c1CSc1nnc(/C=C/c2ccccc2)o1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Clc1cccc(Cl)c1CSc1nnc(/C=C/c2ccccc2)o1",Yes,single_pred_adme_cyp2c19,289
-C1=CC2CCCCC2c2ccccc21,"Is the following compound AMES mutagenic?
-C1=CC2CCCCC2c2ccccc21",Yes,single_pred_tox_ames,290
-O=c1nc[nH]c2c1ncn2C1CCC(CO)O1,"Does the following compound cause drug-induced liver injury (DILI)?
-O=c1nc[nH]c2c1ncn2C1CCC(CO)O1",Yes,single_pred_tox_dili,291
-Nc1nc(-c2ccc([N+](=O)[O-])s2)cs1,"Is the following compound AMES mutagenic?
-Nc1nc(-c2ccc([N+](=O)[O-])s2)cs1",Yes,single_pred_tox_ames,292
-CS(=O)(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CS(=O)(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1",Yes,single_pred_adme_cyp2c19,293
-C=C1c2cccc(OC[C@@H](O)CN3CCCCC3)c2C(=O)[C@H]1c1ccccc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-C=C1c2cccc(OC[C@@H](O)CN3CCCCC3)c2C(=O)[C@H]1c1ccccc1",Yes,single_pred_adme_pgp,294
-CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl,"Does the following compound block the hERG channel?
-CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl",Yes,single_pred_tox_herg,295
-O=C(c1ccc(F)cc1)c1ccc(F)cc1,"Does the following compound block the hERG channel?
-O=C(c1ccc(F)cc1)c1ccc(F)cc1",No,single_pred_tox_herg,296
-CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccccc1)CCC2,"Does the following compound block the hERG channel?
-CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccccc1)CCC2",Yes,single_pred_tox_herg,297
-CC(C[N+](C)(C)C)OC(N)=O,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(C[N+](C)(C)C)OC(N)=O",No,single_pred_tox_dili,298
-O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,"Does the following compound cause drug-induced liver injury (DILI)?
-O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1",Yes,single_pred_tox_dili,299
-O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(SCc2ccccc2)s1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(SCc2ccccc2)s1",Yes,single_pred_adme_cyp2c19,300
-Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O)O2,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O)O2",No,single_pred_adme_pgp,301
-CC(C)(C)NCC(O)COc1ccccc1C1CCCC1,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(C)(C)NCC(O)COc1ccccc1C1CCCC1",No,single_pred_tox_dili,302
-COC(=O)Nc1nc2ccccc2[nH]1,"Does the following compound cause drug-induced liver injury (DILI)?
-COC(=O)Nc1nc2ccccc2[nH]1",Yes,single_pred_tox_dili,303
-CN1C(=O)CCS(=O)(=O)[C@H]1c1ccc(Cl)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CN1C(=O)CCS(=O)(=O)[C@H]1c1ccc(Cl)cc1",No,single_pred_adme_pgp,304
-CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1cccc(N(CCCl)CCCl)c1)NC(=O)[C@@H](N)Cc1ccc(F)cc1,"Is the following compound AMES mutagenic?
-CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1cccc(N(CCCl)CCCl)c1)NC(=O)[C@@H](N)Cc1ccc(F)cc1",Yes,single_pred_tox_ames,305
-[Li+],"Does the following compound cause drug-induced liver injury (DILI)?
-[Li+]",No,single_pred_tox_dili,306
-Cc1cc(C(=O)O)ccc1[C@H](N)C(=O)O,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Cc1cc(C(=O)O)ccc1[C@H](N)C(=O)O",No,single_pred_adme_cyp2c19,307
-CN(C)C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CN(C)C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1",Yes,single_pred_adme_pgp,308
-Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O",No,single_pred_adme_pgp,309
-COc1ccc(C2CCN(CC[C@H]3CCOc4ccccc43)CC2)cc1OC,"Does the following compound block the hERG channel?
-COc1ccc(C2CCN(CC[C@H]3CCOc4ccccc43)CC2)cc1OC",Yes,single_pred_tox_herg,310
-O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,"Does the following compound cause drug-induced liver injury (DILI)?
-O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1",No,single_pred_tox_dili,311
-CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,"Does the following compound cause drug-induced liver injury (DILI)?
-CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O",No,single_pred_tox_dili,312
-CN(CCc1ccccn1)c1ccc2c(c1)C(=O)c1ccccc1-2,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CN(CCc1ccccn1)c1ccc2c(c1)C(=O)c1ccccc1-2",Yes,single_pred_adme_cyp2c19,313
-CC1CCC(=O)C1=O,"Is the following compound AMES mutagenic?
-CC1CCC(=O)C1=O",No,single_pred_tox_ames,314
-N#Cc1ccc(Cn2cncc2C[NH+](CC[NH+]2CC[NH2+]CC2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1,"Does the following compound block the hERG channel?
-N#Cc1ccc(Cn2cncc2C[NH+](CC[NH+]2CC[NH2+]CC2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1",Yes,single_pred_tox_herg,315
-C1CNCCN1.C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@@]12C,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-C1CNCCN1.C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@@]12C",No,single_pred_adme_cyp2c19,316
-COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2",Yes,single_pred_adme_pgp,317
-CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1.CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2,"Does the following compound block the hERG channel?
-CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1.CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2",Yes,single_pred_tox_herg,318
-N#CCCC#N,"Is the following compound AMES mutagenic?
-N#CCCC#N",No,single_pred_tox_ames,319
-Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
-Nc1ccc(S(=O)(=O)Nc2nccs2)cc1",Yes,single_pred_tox_dili,320
-O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(CCO)cc3)c3ccc(Cl)cc23)CC1,"Does the following compound block the hERG channel?
-O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(CCO)cc3)c3ccc(Cl)cc23)CC1",No,single_pred_tox_herg,321
-CCCCCCCCC=O,"Is the following compound AMES mutagenic?
-CCCCCCCCC=O",No,single_pred_tox_ames,322
-CN(C)CCNC(=O)c1cccc2oc(-c3ccccc3)nc12,"Is the following compound AMES mutagenic?
-CN(C)CCNC(=O)c1cccc2oc(-c3ccccc3)nc12",No,single_pred_tox_ames,323
-CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5,"Does the following compound cause drug-induced liver injury (DILI)?
-CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5",No,single_pred_tox_dili,324
-CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@@H]1C5,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@@H]1C5",No,single_pred_adme_pgp,325
-CC1(C)O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@]4(F)[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CCl)O1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CC1(C)O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@]4(F)[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CCl)O1",No,single_pred_adme_pgp,326
-CC(C)(C)c1cccc(Oc2nn[nH]n2)c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CC(C)(C)c1cccc(Oc2nn[nH]n2)c1",Yes,single_pred_adme_cyp2c19,327
-O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,"Does the following compound cause drug-induced liver injury (DILI)?
-O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1",Yes,single_pred_tox_dili,328
-COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1",No,single_pred_adme_pgp,329
-O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])cc3c2c1,"Is the following compound AMES mutagenic?
-O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])cc3c2c1",Yes,single_pred_tox_ames,330
-CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,"Does the following compound cause drug-induced liver injury (DILI)?
-CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O",Yes,single_pred_tox_dili,331
-CC(C)CN1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CC(C)CN1CCCC2(CCN(C(=O)Oc3ccccc3)CC2)C1",No,single_pred_adme_cyp2c19,332
-N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(Cc3ccccc3)C2=O)cc1,"Does the following compound block the hERG channel?
-N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(Cc3ccccc3)C2=O)cc1",Yes,single_pred_tox_herg,333
-N[C@@H](CSC(=O)c1ccccc1)C(=O)O,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-N[C@@H](CSC(=O)c1ccccc1)C(=O)O",No,single_pred_adme_cyp2c19,334
-CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1coc2cc(C)cc(C)c2c1=O,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1coc2cc(C)cc(C)c2c1=O",No,single_pred_adme_cyp2c19,335
-CC1(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@@]5(C)CC[C@@]43C)[C@]2(C)CC[C@H]1OC(=O)CCC(=O)O,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CC1(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@@]5(C)CC[C@@]43C)[C@]2(C)CC[C@H]1OC(=O)CCC(=O)O",Yes,single_pred_adme_pgp,336
-CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+],"Does the following compound cause drug-induced liver injury (DILI)?
-CCCC(CCC)C(=O)O.CCCC(CCC)C(=O)[O-].[Na+]",Yes,single_pred_tox_dili,337
-COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,"Does the following compound block the hERG channel?
-COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O",No,single_pred_tox_herg,338
-COP(C)(=O)OC,"Is the following compound AMES mutagenic?
-COP(C)(=O)OC",No,single_pred_tox_ames,339
-CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5,"Does the following compound block the hERG channel?
-CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5",Yes,single_pred_tox_herg,340
-CC[NH+](CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,"Does the following compound block the hERG channel?
-CC[NH+](CC)CCCN(c1ccccc1)C1Cc2ccccc2C1",Yes,single_pred_tox_herg,341
-Cc1ccc(S(=O)(=O)O)cc1.NCOC(=O)Cc1ccc(Br)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Cc1ccc(S(=O)(=O)O)cc1.NCOC(=O)Cc1ccc(Br)cc1",No,single_pred_adme_cyp2c19,342
-Cc1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1Cl,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Cc1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1Cl",Yes,single_pred_adme_cyp2c19,343
-COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1,"Does the following compound cause drug-induced liver injury (DILI)?
-COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1",Yes,single_pred_tox_dili,344
-Cc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Cc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1",No,single_pred_adme_cyp2c19,345
-CN(C)CCC=C1c2ccccc2CCc2ccccc21,"Does the following compound block the hERG channel?
-CN(C)CCC=C1c2ccccc2CCc2ccccc21",Yes,single_pred_tox_herg,346
-CN(C)c1ncc2ncc(=O)n(CCC#N)c2n1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CN(C)c1ncc2ncc(=O)n(CCC#N)c2n1",No,single_pred_adme_cyp2c19,347
-COC(=O)C1=C(C(=O)OC)C(c2cc(Cl)ccc2O)c2sc(=O)[nH]c2S1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-COC(=O)C1=C(C(=O)OC)C(c2cc(Cl)ccc2O)c2sc(=O)[nH]c2S1",Yes,single_pred_adme_cyp2c19,348
-CC[NH+](CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,"Does the following compound block the hERG channel?
-CC[NH+](CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1",No,single_pred_tox_herg,349
-O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(Cn3ccnc3)ccc2C1,"Does the following compound block the hERG channel?
-O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(Cn3ccnc3)ccc2C1",Yes,single_pred_tox_herg,350
-c1ccc2c(c1)Sc1ccccc1N2C[C@H]1CN2CCC1CC2,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-c1ccc2c(c1)Sc1ccccc1N2C[C@H]1CN2CCC1CC2",No,single_pred_adme_cyp2c19,351
-COc1cccc(CCc2ccccc2OCc2cccnc2)c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1cccc(CCc2ccccc2OCc2cccnc2)c1",No,single_pred_adme_pgp,352
-CC(=O)Nc1ccc(C(=O)CCl)cc1,"Is the following compound AMES mutagenic?
-CC(=O)Nc1ccc(C(=O)CCl)cc1",Yes,single_pred_tox_ames,353
-COC(=O)c1ccc(CN(C)N=O)cc1,"Is the following compound AMES mutagenic?
-COC(=O)c1ccc(CN(C)N=O)cc1",No,single_pred_tox_ames,354
-O=[N+]([O-])c1cc2ccc3cccc4ccc(c1O)c2c34,"Is the following compound AMES mutagenic?
-O=[N+]([O-])c1cc2ccc3cccc4ccc(c1O)c2c34",Yes,single_pred_tox_ames,355
-O=C(O)c1cccnc1,"Does the following compound cause drug-induced liver injury (DILI)?
-O=C(O)c1cccnc1",Yes,single_pred_tox_dili,356
-Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
-Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1",Yes,single_pred_tox_dili,357
-C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,"Does the following compound cause drug-induced liver injury (DILI)?
-C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5",No,single_pred_tox_dili,358
-O=C1c2cccc3c2[C@@H](CCC3)CN1[C@@H]1CN2CCC1CC2,"Does the following compound block the hERG channel?
-O=C1c2cccc3c2[C@@H](CCC3)CN1[C@@H]1CN2CCC1CC2",No,single_pred_tox_herg,359
-Cc1cnc(CNc2ncncc2-c2ccccc2C)cn1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Cc1cnc(CNc2ncncc2-c2ccccc2C)cn1",Yes,single_pred_adme_cyp2c19,360
-BrC(c1cccc2ccccc12)c1cccc2ccccc12,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-BrC(c1cccc2ccccc12)c1cccc2ccccc12",Yes,single_pred_adme_cyp2c19,361
-CCNc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccc(OC)c3)c2n1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCNc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccc(OC)c3)c2n1",Yes,single_pred_adme_cyp2c19,362
-COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,"Does the following compound cause drug-induced liver injury (DILI)?
-COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO",Yes,single_pred_tox_dili,363
-C/C=C/C(=O)OC1CC2OC3C=C(C)C(=O)CC3(C)C1(C)C21CO1,"Is the following compound AMES mutagenic?
-C/C=C/C(=O)OC1CC2OC3C=C(C)C(=O)CC3(C)C1(C)C21CO1",No,single_pred_tox_ames,364
-CC(C)(C)c1ccc(C(=O)CCC[NH+]2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,"Does the following compound block the hERG channel?
-CC(C)(C)c1ccc(C(=O)CCC[NH+]2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1",Yes,single_pred_tox_herg,365
-CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,"Does the following compound cause drug-induced liver injury (DILI)?
-CN(C)CCC(c1ccc(Br)cc1)c1ccccn1",No,single_pred_tox_dili,366
-Cc1ccc2c(c1)[C@H](C)c1ccccc1-2,"Is the following compound AMES mutagenic?
-Cc1ccc2c(c1)[C@H](C)c1ccccc1-2",Yes,single_pred_tox_ames,367
-Cn1cc[nH]c1=S,"Does the following compound cause drug-induced liver injury (DILI)?
-Cn1cc[nH]c1=S",Yes,single_pred_tox_dili,368
-Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccccc2Cl)n(C)c1=O,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccccc2Cl)n(C)c1=O",Yes,single_pred_adme_cyp2c19,369
-c1nc(N2CCOCC2)nc2c(N3CCOCC3)nc(N3CCOCC3)nc12,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-c1nc(N2CCOCC2)nc2c(N3CCOCC3)nc(N3CCOCC3)nc12",No,single_pred_adme_pgp,370
-CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1",Yes,single_pred_tox_dili,371
-COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)([O-])=NC(=O)NC2CCCCC2)cc1,"Does the following compound block the hERG channel?
-COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)([O-])=NC(=O)NC2CCCCC2)cc1",No,single_pred_tox_herg,372
-CCN1/C(=C/c2ccc3cccc(C)c3[n+]2CC)Sc2ccccc21.[I-],"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCN1/C(=C/c2ccc3cccc(C)c3[n+]2CC)Sc2ccccc21.[I-]",No,single_pred_adme_cyp2c19,373
-CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O,"Does the following compound block the hERG channel?
-CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O",No,single_pred_tox_herg,374
-O=C1NCCN1CC[NH+]1CCC(c2cn(C3CCCCC3)c3ccc(Cl)cc23)CC1,"Does the following compound block the hERG channel?
-O=C1NCCN1CC[NH+]1CCC(c2cn(C3CCCCC3)c3ccc(Cl)cc23)CC1",No,single_pred_tox_herg,375
-CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(C)Cc2ccccc2)C1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCCS(=O)(=O)N1CCCC(C(=O)NCCCN(C)Cc2ccccc2)C1",No,single_pred_adme_cyp2c19,376
-CC(C)Oc1cc([C@@H](C2=CN[C@@H](C(O)(C(F)(F)F)C(F)(F)F)S2)c2ccc[n+]([O-])c2)ccc1OC(F)F,"Does the following compound block the hERG channel?
-CC(C)Oc1cc([C@@H](C2=CN[C@@H](C(O)(C(F)(F)F)C(F)(F)F)S2)c2ccc[n+]([O-])c2)ccc1OC(F)F",Yes,single_pred_tox_herg,377
-OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,"Does the following compound cause drug-induced liver injury (DILI)?
-OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O",No,single_pred_tox_dili,378
-Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,"Does the following compound cause drug-induced liver injury (DILI)?
-Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1",Yes,single_pred_tox_dili,379
-O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,"Does the following compound block the hERG channel?
-O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21",Yes,single_pred_tox_herg,380
-OC1c2ccc3c(c2C2OC2C1O)-c1cccc2cccc-3c12,"Is the following compound AMES mutagenic?
-OC1c2ccc3c(c2C2OC2C1O)-c1cccc2cccc-3c12",Yes,single_pred_tox_ames,381
-CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2(C)C,"Is the following compound AMES mutagenic?
-CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2(C)C",No,single_pred_tox_ames,382
-COc1ccccc1OCC(O)CO,"Does the following compound cause drug-induced liver injury (DILI)?
-COc1ccccc1OCC(O)CO",No,single_pred_tox_dili,383
-CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)O)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)O)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O",No,single_pred_tox_dili,384
-COCO[C@@H]1CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COCO[C@@H]1CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1",Yes,single_pred_adme_pgp,385
-CO[C@@H]1C[C@H](O[C@H]2[C@H](C)C(=O)O[C@H](C)[C@H](C)[C@@H](O)[C@@H](C)C(=O)[C@]3(CO3)C[C@@H](C)[C@@H](O[C@H]3O[C@H](C)C[C@@H]([NH+](C)C)[C@@H]3O)[C@H]2C)O[C@H](C)[C@H]1O,"Does the following compound block the hERG channel?
-CO[C@@H]1C[C@H](O[C@H]2[C@H](C)C(=O)O[C@H](C)[C@H](C)[C@@H](O)[C@@H](C)C(=O)[C@]3(CO3)C[C@@H](C)[C@@H](O[C@H]3O[C@H](C)C[C@@H]([NH+](C)C)[C@@H]3O)[C@H]2C)O[C@H](C)[C@H]1O",No,single_pred_tox_herg,386
-CC(C)=CC(=O)Nc1nnc(C(C)C)s1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CC(C)=CC(=O)Nc1nnc(C(C)C)s1",Yes,single_pred_adme_cyp2c19,387
-CC(C)(C)OC(=O)C(N)CN=[N+]=[N-],"Is the following compound AMES mutagenic?
-CC(C)(C)OC(=O)C(N)CN=[N+]=[N-]",Yes,single_pred_tox_ames,388
-O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCC(O)(c2ccccc2)CC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCC(O)(c2ccccc2)CC1",Yes,single_pred_adme_pgp,389
-OCc1ccc2cccc3c2c1-c1ccccc1-3,"Is the following compound AMES mutagenic?
-OCc1ccc2cccc3c2c1-c1ccccc1-3",No,single_pred_tox_ames,390
-CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3",No,single_pred_adme_pgp,391
-O=C(O)C1(Nc2ccc(Cl)cc2)CCCC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=C(O)C1(Nc2ccc(Cl)cc2)CCCC1",No,single_pred_adme_cyp2c19,392
-O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,"Does the following compound cause drug-induced liver injury (DILI)?
-O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O",Yes,single_pred_tox_dili,393
-NC(=O)NOC[C@H]1NC(=O)NC1=O,"Does the following compound block the hERG channel?
-NC(=O)NOC[C@H]1NC(=O)NC1=O",No,single_pred_tox_herg,394
-CC(C)C(=O)NCCCc1ccccc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CC(C)C(=O)NCCCc1ccccc1",Yes,single_pred_adme_cyp2c19,395
-CCCC/C=C/C=O,"Is the following compound AMES mutagenic?
-CCCC/C=C/C=O",Yes,single_pred_tox_ames,396
-COc1ccn(C)c(=O)c1C#N,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1ccn(C)c(=O)c1C#N",No,single_pred_adme_pgp,397
-CCCC[C@@H](CC)COP(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC,"Is the following compound AMES mutagenic?
-CCCC[C@@H](CC)COP(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC",No,single_pred_tox_ames,398
-C=CCn1cc(Cl)c(=O)n(CC=C)c1=O,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-C=CCn1cc(Cl)c(=O)n(CC=C)c1=O",No,single_pred_adme_cyp2c19,399
-CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,"Does the following compound cause drug-induced liver injury (DILI)?
-CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1",No,single_pred_tox_dili,400
-c1ccc2c3c(ccc2c1)-c1cccc2cccc-3c12,"Is the following compound AMES mutagenic?
-c1ccc2c3c(ccc2c1)-c1cccc2cccc-3c12",Yes,single_pred_tox_ames,401
-C=CCC1C(=O)CC(OC(=O)C2C(C=C(C)C)C2(C)C)=C1C,"Is the following compound AMES mutagenic?
-C=CCC1C(=O)CC(OC(=O)C2C(C=C(C)C)C2(C)C)=C1C",Yes,single_pred_tox_ames,402
-C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@]21C,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@]21C",No,single_pred_adme_pgp,403
-CCOc1ccc(OCCOCCN2CCc3ccccc3C2)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCOc1ccc(OCCOCCN2CCc3ccccc3C2)cc1",Yes,single_pred_adme_cyp2c19,404
-C[NH+](C)CCCN1c2ccccc2CCc2ccccc21,"Does the following compound block the hERG channel?
-C[NH+](C)CCCN1c2ccccc2CCc2ccccc21",Yes,single_pred_tox_herg,405
-C[C@H](CN1c2ccccc2Sc2ccc(C#N)cc21)C[NH+](C)C,"Does the following compound block the hERG channel?
-C[C@H](CN1c2ccccc2Sc2ccc(C#N)cc21)C[NH+](C)C",Yes,single_pred_tox_herg,406
-C[C@@H](O)c1ccc2ccc3cccc4ccc1c2c34,"Is the following compound AMES mutagenic?
-C[C@@H](O)c1ccc2ccc3cccc4ccc1c2c34",Yes,single_pred_tox_ames,407
-Cc1ncc([N+](=O)[O-])n1CCO,"Does the following compound cause drug-induced liver injury (DILI)?
-Cc1ncc([N+](=O)[O-])n1CCO",Yes,single_pred_tox_dili,408
-O=[N+]([O-])c1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2,"Is the following compound AMES mutagenic?
-O=[N+]([O-])c1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2",Yes,single_pred_tox_ames,409
-CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)C(=O)C1,"Does the following compound block the hERG channel?
-CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)C(=O)C1",No,single_pred_tox_herg,410
-COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1",Yes,single_pred_adme_pgp,411
-C=C1CC(=O)c2c(OC[C@@H](O)CN3CCCCC3)cccc21,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-C=C1CC(=O)c2c(OC[C@@H](O)CN3CCCCC3)cccc21",Yes,single_pred_adme_pgp,412
-[NH3+]CCCC[C@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-],"Does the following compound block the hERG channel?
-[NH3+]CCCC[C@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]",No,single_pred_tox_herg,413
-Nc1ccncc1,"Does the following compound block the hERG channel?
-Nc1ccncc1",No,single_pred_tox_herg,414
-Nc1nc(Cl)cc(N2CCC(c3cc(-c4ccc(Cl)cc4Cl)n[nH]3)CC2)n1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Nc1nc(Cl)cc(N2CCC(c3cc(-c4ccc(Cl)cc4Cl)n[nH]3)CC2)n1",Yes,single_pred_adme_cyp2c19,415
-O=C1N=c2ccccc2=[N+]1CCC[NH+]1CCC([N+]2=c3ccc(Cl)cc3=NC2=O)CC1,"Does the following compound block the hERG channel?
-O=C1N=c2ccccc2=[N+]1CCC[NH+]1CCC([N+]2=c3ccc(Cl)cc3=NC2=O)CC1",Yes,single_pred_tox_herg,416
-CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1",No,single_pred_tox_dili,417
-Cc1ncccc1C(=O)N1CC[C@H]([NH2+]Cc2cncn2Cc2ccc(C#N)cc2)C1=O,"Does the following compound block the hERG channel?
-Cc1ncccc1C(=O)N1CC[C@H]([NH2+]Cc2cncn2Cc2ccc(C#N)cc2)C1=O",Yes,single_pred_tox_herg,418
-N#Cc1ccc(Cn2cncc2C[NH+](Cc2cccnc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1,"Does the following compound block the hERG channel?
-N#Cc1ccc(Cn2cncc2C[NH+](Cc2cccnc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1",Yes,single_pred_tox_herg,419
-COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC",No,single_pred_adme_pgp,420
-C=Cc1ccc(C)cc1,"Is the following compound AMES mutagenic?
-C=Cc1ccc(C)cc1",No,single_pred_tox_ames,421
-CNNCc1ccc(C(=O)NC(C)C)cc1,"Does the following compound block the hERG channel?
-CNNCc1ccc(C(=O)NC(C)C)cc1",No,single_pred_tox_herg,422
-Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2",Yes,single_pred_adme_pgp,423
-COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc2nonc12,"Does the following compound block the hERG channel?
-COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc2nonc12",No,single_pred_tox_herg,424
-O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(O)(c2ccccc2)CC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(O)(c2ccccc2)CC1",Yes,single_pred_adme_pgp,425
-CCc1cc(C(N)=S)ccn1,"Does the following compound block the hERG channel?
-CCc1cc(C(N)=S)ccn1",No,single_pred_tox_herg,426
-N#Cc1c(Cl)cccc1Cl,"Is the following compound AMES mutagenic?
-N#Cc1c(Cl)cccc1Cl",No,single_pred_tox_ames,427
-CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1",No,single_pred_adme_pgp,428
-C[C@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@H]3O[C@@]4(C)CC[C@H]1[C@@]32OO4,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-C[C@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@H]3O[C@@]4(C)CC[C@H]1[C@@]32OO4",No,single_pred_adme_cyp2c19,429
-CCOS(=O)(=O)c1ccc(C)cc1,"Is the following compound AMES mutagenic?
-CCOS(=O)(=O)c1ccc(C)cc1",Yes,single_pred_tox_ames,430
-Cc1ccc(NCC2(O)OCC(O)C(O)C2O)cc1,"Is the following compound AMES mutagenic?
-Cc1ccc(NCC2(O)OCC(O)C(O)C2O)cc1",No,single_pred_tox_ames,431
-Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1",No,single_pred_adme_pgp,432
-COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,"Does the following compound cause drug-induced liver injury (DILI)?
-COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O",Yes,single_pred_tox_dili,433
-C=CCOc1ccc(CNC(C)(C)CO)cc1OCC.Cl,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-C=CCOc1ccc(CNC(C)(C)CO)cc1OCC.Cl",No,single_pred_adme_cyp2c19,434
-Nc1[nH]c(=O)ncc1F,"Does the following compound cause drug-induced liver injury (DILI)?
-Nc1[nH]c(=O)ncc1F",Yes,single_pred_tox_dili,435
-CC1CN(N=O)CCN1N=O,"Is the following compound AMES mutagenic?
-CC1CN(N=O)CCN1N=O",Yes,single_pred_tox_ames,436
-Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,"Does the following compound cause drug-induced liver injury (DILI)?
-Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1",No,single_pred_tox_dili,437
-O=c1c(CCc2ccccc2)nc2cncnc2n1-c1ccccc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=c1c(CCc2ccccc2)nc2cncnc2n1-c1ccccc1",Yes,single_pred_adme_cyp2c19,438
-[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[N-]=O,"Does the following compound cause drug-induced liver injury (DILI)?
-[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[N-]=O",No,single_pred_tox_dili,439
-COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,"Does the following compound cause drug-induced liver injury (DILI)?
-COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C",Yes,single_pred_tox_dili,440
-CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl",Yes,single_pred_adme_cyp2c19,441
-CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,"Does the following compound block the hERG channel?
-CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1",Yes,single_pred_tox_herg,442
-CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O,"Does the following compound block the hERG channel?
-CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O",Yes,single_pred_tox_herg,443
-NCCCNCCSP(=O)(O)O,"Does the following compound cause drug-induced liver injury (DILI)?
-NCCCNCCSP(=O)(O)O",No,single_pred_tox_dili,444
-O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,"Does the following compound block the hERG channel?
-O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1",No,single_pred_tox_herg,445
-C=CC(=O)OCC(CC)CCCC,"Is the following compound AMES mutagenic?
-C=CC(=O)OCC(CC)CCCC",No,single_pred_tox_ames,446
-c1ccc2nc(N3CCNCC3)ccc2c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-c1ccc2nc(N3CCNCC3)ccc2c1",No,single_pred_adme_pgp,447
-CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1,"Does the following compound block the hERG channel?
-CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1",Yes,single_pred_tox_herg,448
-N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)c4cccc(F)c4)C3)C2)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)c4cccc(F)c4)C3)C2)cc1",No,single_pred_adme_cyp2c19,449
-O=C1C=CC2=[N+]([O-])C(c3ccccc3)(c3ccccc3)/C(=N/c3ccccc3)C2=C1,"Is the following compound AMES mutagenic?
-O=C1C=CC2=[N+]([O-])C(c3ccccc3)(c3ccccc3)/C(=N/c3ccccc3)C2=C1",No,single_pred_tox_ames,450
-O=C1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-O=C1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5",No,single_pred_adme_pgp,451
-NCCSCCC(=O)O,"Does the following compound block the hERG channel?
-NCCSCCC(=O)O",No,single_pred_tox_herg,452
-Cc1c(F)c(N2CC[NH2+][C@H](C)C2)cc2c1C(=O)[C@H](C(=O)[O-])C=[N+]2C1CC1,"Does the following compound block the hERG channel?
-Cc1c(F)c(N2CC[NH2+][C@H](C)C2)cc2c1C(=O)[C@H](C(=O)[O-])C=[N+]2C1CC1",No,single_pred_tox_herg,453
-O=C1c2ccccc2C(=O)C1c1ccccc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-O=C1c2ccccc2C(=O)C1c1ccccc1",No,single_pred_adme_pgp,454
-O=C(Cc1ccccc1)N/N=C/c1ccccc1OCc1ccc(Cl)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=C(Cc1ccccc1)N/N=C/c1ccccc1OCc1ccc(Cl)cc1",Yes,single_pred_adme_cyp2c19,455
-CNCCO,"Is the following compound AMES mutagenic?
-CNCCO",No,single_pred_tox_ames,456
-NC(=O)c1ccccc1,"Is the following compound AMES mutagenic?
-NC(=O)c1ccccc1",No,single_pred_tox_ames,457
-Clc1cc2c(c(CSC3=NCN(CC4CC4)CN3)c1)OCOC2,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Clc1cc2c(c(CSC3=NCN(CC4CC4)CN3)c1)OCOC2",No,single_pred_adme_cyp2c19,458
-Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2cccs2)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCc2ccco2)Cc2cccs2)cc1",Yes,single_pred_adme_cyp2c19,459
-c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1",Yes,single_pred_adme_pgp,460
-COc1cccc(CCc2ccccc2OCCCCCN2CCc3cc(OC)c(OC)cc3C2)c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1cccc(CCc2ccccc2OCCCCCN2CCc3cc(OC)c(OC)cc3C2)c1",Yes,single_pred_adme_pgp,461
-COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(C)c2=O)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(C)c2=O)cc1",No,single_pred_adme_cyp2c19,462
-Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,"Does the following compound cause drug-induced liver injury (DILI)?
-Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2",Yes,single_pred_tox_dili,463
-Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(C3CCCCCC3)[nH]c2c1,"Does the following compound block the hERG channel?
-Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(C3CCCCCC3)[nH]c2c1",Yes,single_pred_tox_herg,464
-CNc1ccc2ncc(C)nc2c1N,"Is the following compound AMES mutagenic?
-CNc1ccc2ncc(C)nc2c1N",No,single_pred_tox_ames,465
-O=c1ccc(NS(=O)(=O)c2ccccc2)cn1Cc1ccc(Cl)c(Cl)c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=c1ccc(NS(=O)(=O)c2ccccc2)cn1Cc1ccc(Cl)c(Cl)c1",Yes,single_pred_adme_cyp2c19,466
-CN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O,"Does the following compound block the hERG channel?
-CN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O",No,single_pred_tox_herg,467
-CC(C)(N)Cc1ccccc1,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(C)(N)Cc1ccccc1",No,single_pred_tox_dili,468
-C[N+](C)(C)CCNCCc1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1,"Is the following compound AMES mutagenic?
-C[N+](C)(C)CCNCCc1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1",Yes,single_pred_tox_ames,469
-NCCc1ccc(O)c(O)c1,"Does the following compound cause drug-induced liver injury (DILI)?
-NCCc1ccc(O)c(O)c1",No,single_pred_tox_dili,470
-Cc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2)cc1C,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Cc1ccc(C(=O)N(CN2CCCC2=O)c2ccccc2)cc1C",Yes,single_pred_adme_cyp2c19,471
-Cc1nnc(C(=O)NC(C)(C)C2=N/C(=C(\O)NCc3ccc(F)cc3)C(=O)C(=O)N2C)o1,"Does the following compound block the hERG channel?
-Cc1nnc(C(=O)NC(C)(C)C2=N/C(=C(\O)NCc3ccc(F)cc3)C(=O)C(=O)N2C)o1",No,single_pred_tox_herg,472
-CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2",No,single_pred_adme_pgp,473
-C[C@H]1[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-C[C@H]1[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O",No,single_pred_adme_pgp,474
-CNC[C@@H](O)c1ccc(O)c(OC)c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CNC[C@@H](O)c1ccc(O)c(OC)c1",Yes,single_pred_adme_pgp,475
-Nc1ccc2ccccc2n1,"Is the following compound AMES mutagenic?
-Nc1ccc2ccccc2n1",Yes,single_pred_tox_ames,476
-C[NH2+]CCC=C1c2ccccc2CCc2ccccc21,"Does the following compound block the hERG channel?
-C[NH2+]CCC=C1c2ccccc2CCc2ccccc21",Yes,single_pred_tox_herg,477
-O=C(COc1ccc2ccccc2c1Br)NNC(=O)Nc1ccccc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-O=C(COc1ccc2ccccc2c1Br)NNC(=O)Nc1ccccc1",Yes,single_pred_adme_cyp2c19,478
-COc1ccc2[nH]cc(CCN)c2c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-COc1ccc2[nH]cc(CCN)c2c1",No,single_pred_adme_cyp2c19,479
-O=C(Nc1nc(-c2ccc([N+](=O)[O-])o2)cs1)C(F)(F)F,"Is the following compound AMES mutagenic?
-O=C(Nc1nc(-c2ccc([N+](=O)[O-])o2)cs1)C(F)(F)F",Yes,single_pred_tox_ames,480
-CC1CCC(=C(C#N)C(=O)Nc2cccc(Cl)c2)CC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CC1CCC(=C(C#N)C(=O)Nc2cccc(Cl)c2)CC1",Yes,single_pred_adme_cyp2c19,481
-COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1",Yes,single_pred_adme_pgp,482
-C=C1C/C(=C\C)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@]1(C)O)C23,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-C=C1C/C(=C\C)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@]1(C)O)C23",No,single_pred_adme_pgp,483
-COc1cccc2c(=O)c3ccccc3n(CCCN3CCOCC3)c12,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-COc1cccc2c(=O)c3ccccc3n(CCCN3CCOCC3)c12",Yes,single_pred_adme_pgp,484
-COc1ccc(CNC(=O)c2cc3cc(Cl)ccc3o2)c(OC)c1,"Does the following compound block the hERG channel?
-COc1ccc(CNC(=O)c2cc3cc(Cl)ccc3o2)c(OC)c1",Yes,single_pred_tox_herg,485
-CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCCC(C(=O)OCC)C1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCCC(C(=O)OCC)C1",Yes,single_pred_adme_cyp2c19,486
-CC1(C)CC(C(=O)O)C(C)(C)N1O,"Is the following compound AMES mutagenic?
-CC1(C)CC(C(=O)O)C(C)(C)N1O",No,single_pred_tox_ames,487
-Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,"Does the following compound cause drug-induced liver injury (DILI)?
-Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O",Yes,single_pred_tox_dili,488
-C[C@H](N)[C@H](O)c1ccc(O)c(O)c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-C[C@H](N)[C@H](O)c1ccc(O)c(O)c1",No,single_pred_adme_pgp,489
-CC(C)(C)[C@@H](NC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1)c1ccccc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CC(C)(C)[C@@H](NC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1)c1ccccc1",Yes,single_pred_adme_pgp,490
-CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)oc2ccccc2c1=O,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)oc2ccccc2c1=O",Yes,single_pred_tox_dili,491
-Cc1ccccc1NC(=O)c1ccc(N/N=C/c2ccccc2O)c([N+](=O)[O-])c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-Cc1ccccc1NC(=O)c1ccc(N/N=C/c2ccccc2O)c([N+](=O)[O-])c1",No,single_pred_adme_cyp2c19,492
-CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
-CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1",No,single_pred_adme_pgp,493
-CC1=CN2C(N)=C(Cl)C=C(C(=O)NC[C@@H]3CCCN(CC(C)C)C3)[C@@H]2N1,"Does the following compound block the hERG channel?
-CC1=CN2C(N)=C(Cl)C=C(C(=O)NC[C@@H]3CCCN(CC(C)C)C3)[C@@H]2N1",Yes,single_pred_tox_herg,494
-O=CNc1ccc(Oc2ccc(Cl)cc2)cc1,"Is the following compound AMES mutagenic?
-O=CNc1ccc(Oc2ccc(Cl)cc2)cc1",Yes,single_pred_tox_ames,495
-CCc1nc2ccc(NC)c(C)c2nc1CC,"Is the following compound AMES mutagenic?
-CCc1nc2ccc(NC)c(C)c2nc1CC",Yes,single_pred_tox_ames,496
-CC(C)(C)C(=O)N1CCc2cc(-c3csc(N)n3)ccc21,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-CC(C)(C)C(=O)N1CCc2cc(-c3csc(N)n3)ccc21",Yes,single_pred_adme_cyp2c19,497
-COc1cccc(-c2cc(C(F)(F)F)nc(N3CCN(c4ccccc4)CC3)n2)c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
-COc1cccc(-c2cc(C(F)(F)F)nc(N3CCN(c4ccccc4)CC3)n2)c1",Yes,single_pred_adme_cyp2c19,498
-CS(C)=O,"Does the following compound cause drug-induced liver injury (DILI)?
-CS(C)=O",No,single_pred_tox_dili,499
-CC(C(=O)O)c1cccc(Oc2ccccc2)c1,"Does the following compound cause drug-induced liver injury (DILI)?
-CC(C(=O)O)c1cccc(Oc2ccccc2)c1",Yes,single_pred_tox_dili,500