drug,prompt,solution,problem_type,index
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,1
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,"Does the following compound block the hERG channel?
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1",Yes,single_pred_tox_herg,2
OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O,"Does the following compound cause drug-induced liver injury (DILI)?
OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O",No,single_pred_tox_dili,3
O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCN(c2ccccc2F)CC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCN(c2ccccc2F)CC1",Yes,single_pred_adme_cyp2c19,4
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,5
O=C(Cc1cccs1)N/N=C/C(Br)=C/c1ccccc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(Cc1cccs1)N/N=C/C(Br)=C/c1ccccc1",Yes,single_pred_adme_cyp2c19,6
CN(N=O)C(=O)NC(C=O)C(O)C(O)C(O)CO,"Is the following compound AMES mutagenic?
CN(N=O)C(=O)NC(C=O)C(O)C(O)C(O)CO",Yes,single_pred_tox_ames,7
CN1CCN(c2ncnc3ccc(-c4ccccc4C#N)cc23)CC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN1CCN(c2ncnc3ccc(-c4ccccc4C#N)cc23)CC1",No,single_pred_adme_cyp2c19,8
COc1cccc(CCc2ccccc2NCc2cccc(OC)c2)c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc(CCc2ccccc2NCc2cccc(OC)c2)c1",Yes,single_pred_adme_pgp,9
C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,"Does the following compound cause drug-induced liver injury (DILI)?
C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O",No,single_pred_tox_dili,10
C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
C/C(CCN1CCc2nc(-c3ccccc3)c(-c3ccccc3)cc2C1)=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C",Yes,single_pred_adme_cyp2c19,11
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O,"Is the following compound AMES mutagenic?
CCCCC/C=C/C/C=C/CCCCCCCC(=O)O",No,single_pred_tox_ames,12
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C,"Is the following compound AMES mutagenic?
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C",No,single_pred_tox_ames,13
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_cyp2c19,14
O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,"Does the following compound cause drug-induced liver injury (DILI)?
O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1",No,single_pred_tox_dili,15
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,16
Cc1ccc(NC(=O)N/C=C/c2ccc(Cl)cc2)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(NC(=O)N/C=C/c2ccc(Cl)cc2)cc1",No,single_pred_adme_cyp2c19,17
Fc1ccc(C(c2ccc(F)cc2)N2CCNCC2)cc1,"Does the following compound block the hERG channel?
Fc1ccc(C(c2ccc(F)cc2)N2CCNCC2)cc1",Yes,single_pred_tox_herg,18
COCC(=O)O[C@@]1(CC[NH+](C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,"Does the following compound block the hERG channel?
COCC(=O)O[C@@]1(CC[NH+](C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C",Yes,single_pred_tox_herg,19
CC(=O)C(C)O,"Is the following compound AMES mutagenic?
CC(=O)C(C)O",No,single_pred_tox_ames,20
O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CN3CCCCC3)ccc2C1,"Does the following compound block the hERG channel?
O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CN3CCCCC3)ccc2C1",Yes,single_pred_tox_herg,21
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,22
CC(C)(O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,"Does the following compound block the hERG channel?
CC(C)(O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1",Yes,single_pred_tox_herg,23
N=C(N)c1cc2ccc(Br)cc2[nH]1,"Is the following compound AMES mutagenic?
N=C(N)c1cc2ccc(Br)cc2[nH]1",No,single_pred_tox_ames,24
CCN(CC)C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCN(CC)C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1",Yes,single_pred_adme_pgp,25
ClC(Cl)=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,"Is the following compound AMES mutagenic?
ClC(Cl)=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",No,single_pred_tox_ames,26
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C)cc3)cc1)CC2,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C)cc3)cc1)CC2",Yes,single_pred_adme_pgp,27
Cc1ccccc1NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccccc1NC1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21",Yes,single_pred_adme_cyp2c19,28
CCCS(=O)CCC[NH+](CC)C[C@@H](O)COc1ccc(C#N)cc1,"Does the following compound block the hERG channel?
CCCS(=O)CCC[NH+](CC)C[C@@H](O)COc1ccc(C#N)cc1",Yes,single_pred_tox_herg,29
N#Cc1ccc(Cn2cncc2C[NH+](CC[NH+]2CCOCC2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1,"Does the following compound block the hERG channel?
N#Cc1ccc(Cn2cncc2C[NH+](CC[NH+]2CCOCC2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1",Yes,single_pred_tox_herg,30
O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCOCC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCOCC1",Yes,single_pred_adme_pgp,31
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,"Does the following compound cause drug-induced liver injury (DILI)?
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F",Yes,single_pred_tox_dili,32
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc4ccccc4cn3)cc1)CC2,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc4ccccc4cn3)cc1)CC2",Yes,single_pred_adme_pgp,33
Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,"Does the following compound cause drug-induced liver injury (DILI)?
Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O",Yes,single_pred_tox_dili,34
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,"Does the following compound cause drug-induced liver injury (DILI)?
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C",Yes,single_pred_tox_dili,35
COc1ccc(C[C@@](C)(N)C(=O)O)cc1OC,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(C[C@@](C)(N)C(=O)O)cc1OC",No,single_pred_adme_cyp2c19,36
O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,"Does the following compound block the hERG channel?
O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1",Yes,single_pred_tox_herg,37
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1",No,single_pred_tox_dili,38
O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(O)COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1",No,single_pred_adme_pgp,39
COc1cccc(CCc2ccccc2NCc2ccc(OC)c(OC)c2)c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc(CCc2ccccc2NCc2ccc(OC)c(OC)c2)c1",Yes,single_pred_adme_pgp,40
CN1Cc2c(N)cccc2C(c2ccccc2)C1,"Does the following compound cause drug-induced liver injury (DILI)?
CN1Cc2c(N)cccc2C(c2ccccc2)C1",Yes,single_pred_tox_dili,41
COc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1,"Does the following compound block the hERG channel?
COc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1",Yes,single_pred_tox_herg,42
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,43
COc1ccc(NOS(=O)(=O)O)cc1N,"Is the following compound AMES mutagenic?
COc1ccc(NOS(=O)(=O)O)cc1N",Yes,single_pred_tox_ames,44
O=c1oc2c(Cl)cc(Cl)cc2cc1-c1nnc(Nc2ccccc2F)s1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=c1oc2c(Cl)cc(Cl)cc2cc1-c1nnc(Nc2ccccc2F)s1",No,single_pred_adme_cyp2c19,45
CC(C(=O)O)c1ccc(Oc2nccs2)cc1,"Is the following compound AMES mutagenic?
CC(C(=O)O)c1ccc(Oc2nccs2)cc1",No,single_pred_tox_ames,46
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,47
C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1",No,single_pred_adme_pgp,48
COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC",No,single_pred_adme_pgp,49
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,"Is the following compound AMES mutagenic?
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1",Yes,single_pred_tox_ames,50
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,"Does the following compound cause drug-induced liver injury (DILI)?
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O",No,single_pred_tox_dili,51
c1cc2ccc3cncc4ccc(c1)c2c34,"Is the following compound AMES mutagenic?
c1cc2ccc3cncc4ccc(c1)c2c34",Yes,single_pred_tox_ames,52
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]([NH+](C)C)[C@@H]2O)[C@@](C)(O)C[C@@H](C)[C@H]([NH3+])[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]([NH+](C)C)[C@@H]2O)[C@@](C)(O)C[C@@H](C)[C@H]([NH3+])[C@H](C)[C@@H](O)[C@]1(C)O",No,single_pred_tox_herg,53
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3[C@@H](Cc3ccccc3)N1CC2,"Does the following compound block the hERG channel?
COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3[C@@H](Cc3ccccc3)N1CC2",Yes,single_pred_tox_herg,54
O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,"Does the following compound block the hERG channel?
O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1",Yes,single_pred_tox_herg,55
CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccs3)c2n1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccs3)c2n1",Yes,single_pred_adme_cyp2c19,56
c1ccc(CC[NH+]2CCC[C@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1,"Does the following compound block the hERG channel?
c1ccc(CC[NH+]2CCC[C@H](c3c(-c4ccccc4)[nH]c4ccccc34)C2)cc1",Yes,single_pred_tox_herg,57
CNCCCN1c2ccccc2CCc2ccccc21,"Is the following compound AMES mutagenic?
CNCCCN1c2ccccc2CCc2ccccc21",No,single_pred_tox_ames,58
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1",No,single_pred_adme_cyp2c19,59
CS(C)=O,"Does the following compound cause drug-induced liver injury (DILI)?
CS(C)=O",No,single_pred_tox_dili,60
CCC1(C)Nc2ccccc2C(=O)N1O,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCC1(C)Nc2ccccc2C(=O)N1O",No,single_pred_adme_cyp2c19,61
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,62
CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1",Yes,single_pred_adme_cyp2c19,63
CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32",No,single_pred_adme_pgp,64
CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1",Yes,single_pred_adme_pgp,65
C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1",No,single_pred_adme_pgp,66
CN(CC(=O)O)Cc1c(O)c(Cl)cc(Cl)c1Cl,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN(CC(=O)O)Cc1c(O)c(Cl)cc(Cl)c1Cl",No,single_pred_adme_cyp2c19,67
CN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@@H](CN1CC[C@@H](O)C1)c1ccccc1,"Does the following compound block the hERG channel?
CN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@@H](CN1CC[C@@H](O)C1)c1ccccc1",Yes,single_pred_tox_herg,68
Cc1ccc(NC2=NC(c3ccccc3)n3c(nc(C)cc3=O)N2)c(C)c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(NC2=NC(c3ccccc3)n3c(nc(C)cc3=O)N2)c(C)c1",Yes,single_pred_adme_cyp2c19,69
C=C(C)C(=O)OCC(Br)CBr,"Is the following compound AMES mutagenic?
C=C(C)C(=O)OCC(Br)CBr",Yes,single_pred_tox_ames,70
CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1",No,single_pred_adme_pgp,71
NCCNCCN,"Is the following compound AMES mutagenic?
NCCNCCN",No,single_pred_tox_ames,72
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,73
CN(C)CCC=C1c2ccccc2CCc2ccccc21,"Does the following compound block the hERG channel?
CN(C)CCC=C1c2ccccc2CCc2ccccc21",Yes,single_pred_tox_herg,74
N[C@@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1,"Does the following compound block the hERG channel?
N[C@@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1",Yes,single_pred_tox_herg,75
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,"Does the following compound cause drug-induced liver injury (DILI)?
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3",Yes,single_pred_tox_dili,76
CC[C@H](C(=O)[C@H](C)[C@H](O)[C@@H](C)CCc1ccc(C)c(O)c1C(=O)O)[C@H]1O[C@](CC)([C@@H]2CC[C@@](O)(CC)[C@@H](C)O2)C[C@H]1C,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC[C@H](C(=O)[C@H](C)[C@H](O)[C@@H](C)CCc1ccc(C)c(O)c1C(=O)O)[C@H]1O[C@](CC)([C@@H]2CC[C@@](O)(CC)[C@@H](C)O2)C[C@H]1C",Yes,single_pred_adme_pgp,77
CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,"Does the following compound cause drug-induced liver injury (DILI)?
CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O",Yes,single_pred_tox_dili,78
CCCN(C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1)C(=O)c1ccccc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCCN(C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1)C(=O)c1ccccc1",Yes,single_pred_adme_pgp,79
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,80
CC(C)(C)NC[C@H](O)COc1ccc(NC(=O)NC2CCCCC2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC(C)(C)NC[C@H](O)COc1ccc(NC(=O)NC2CCCCC2)cc1",No,single_pred_adme_pgp,81
COc1ccc(C(C[NH+](C)C)C2(O)CCCCC2)cc1,"Does the following compound block the hERG channel?
COc1ccc(C(C[NH+](C)C)C2(O)CCCCC2)cc1",Yes,single_pred_tox_herg,82
CC(=O)Nc1cccc(O)c1,"Does the following compound cause drug-induced liver injury (DILI)?
CC(=O)Nc1cccc(O)c1",No,single_pred_tox_dili,83
CCN(CC)CC(=O)Nc1c(C)cccc1C,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCN(CC)CC(=O)Nc1c(C)cccc1C",No,single_pred_adme_pgp,84
COc1ccc(C(=O)N2CCC3(CCN(Cc4ccncc4)CC3)CC2)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(C(=O)N2CCC3(CCN(Cc4ccncc4)CC3)CC2)cc1",No,single_pred_adme_cyp2c19,85
O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1",Yes,single_pred_adme_pgp,86
Nc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Nc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1",Yes,single_pred_adme_cyp2c19,87
C[C@@]1(C(=O)O)CCC[C@@H]1C(=O)O.C[C@@]1(C(=O)O)CCC[C@@H]1C(=O)O,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
C[C@@]1(C(=O)O)CCC[C@@H]1C(=O)O.C[C@@]1(C(=O)O)CCC[C@@H]1C(=O)O",No,single_pred_adme_cyp2c19,88
CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,"Does the following compound cause drug-induced liver injury (DILI)?
CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O",Yes,single_pred_tox_dili,89
CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1,"Does the following compound block the hERG channel?
CN1CCN2c3ccccc3Cc3ccccc3[C@@H]2C1",Yes,single_pred_tox_herg,90
NCC1(CC(=O)O)CCCCC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
NCC1(CC(=O)O)CCCCC1",No,single_pred_adme_pgp,91
CN=C=O,"Is the following compound AMES mutagenic?
CN=C=O",No,single_pred_tox_ames,92
Oc1cccc2ccc3c4ccccc4ccc3c12,"Is the following compound AMES mutagenic?
Oc1cccc2ccc3c4ccccc4ccc3c12",Yes,single_pred_tox_ames,93
O=[N+]([O-])c1ccc2ccc3c4ccccc4cc4ccc1c2c43,"Is the following compound AMES mutagenic?
O=[N+]([O-])c1ccc2ccc3c4ccccc4cc4ccc1c2c43",Yes,single_pred_tox_ames,94
CCN(CC)CCO,"Is the following compound AMES mutagenic?
CCN(CC)CCO",No,single_pred_tox_ames,95
NC[C@H]1O[C@@H](O[C@H]2[C@H](CO)O[C@@H](O[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4N)[C@@H](N)C[C@@H](N)[C@@H]3O)[C@@H]2O)[C@@H](N)[C@@H](O)[C@H]1O,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
NC[C@H]1O[C@@H](O[C@H]2[C@H](CO)O[C@@H](O[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4N)[C@@H](N)C[C@@H](N)[C@@H]3O)[C@@H]2O)[C@@H](N)[C@@H](O)[C@H]1O",No,single_pred_adme_pgp,96
Oc1ccc2oc3c(c2c1)CCCC3,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Oc1ccc2oc3c(c2c1)CCCC3",Yes,single_pred_adme_cyp2c19,97
Cc1noc(C)c1C(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1noc(C)c1C(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1",No,single_pred_adme_cyp2c19,98
Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O,"Does the following compound cause drug-induced liver injury (DILI)?
Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O",Yes,single_pred_tox_dili,99
O=C1CC(=Nc2ccccc2)C(=O)c2ccccc21,"Is the following compound AMES mutagenic?
O=C1CC(=Nc2ccccc2)C(=O)c2ccccc21",Yes,single_pred_tox_ames,100
CCCNC[C@H](O)Cn1c(C)c(C(=O)CCc2ccccc2)c(=O)n1-c1ccccc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCCNC[C@H](O)Cn1c(C)c(C(=O)CCc2ccccc2)c(=O)n1-c1ccccc1",Yes,single_pred_adme_pgp,101
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,102
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_cyp2c19,103
Cc1ccccc1-c1noc(-c2ccc(Cl)cc2)n1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccccc1-c1noc(-c2ccc(Cl)cc2)n1",Yes,single_pred_adme_cyp2c19,104
c1ccc(C2(c3ccccc3)CC2C2=[NH+]CCN2)cc1,"Does the following compound block the hERG channel?
c1ccc(C2(c3ccccc3)CC2C2=[NH+]CCN2)cc1",Yes,single_pred_tox_herg,105
COc1cc(O)ccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc(O)ccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12",No,single_pred_adme_pgp,106
NC(N)=Nc1ccc(-c2ccc(N=C(N)N)cc2)cc1.O=S(=O)(O)O,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
NC(N)=Nc1ccc(-c2ccc(N=C(N)N)cc2)cc1.O=S(=O)(O)O",No,single_pred_adme_cyp2c19,107
c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@H]3CCC1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
c1cc2c(cc1C1CCCCC1)c1c3n2CCN[C@H]3CCC1",Yes,single_pred_adme_cyp2c19,108
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,109
O=C(CSCc1cccc(Cl)c1)NCc1ccc2c(c1)OCO2,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(CSCc1cccc(Cl)c1)NCc1ccc2c(c1)OCO2",Yes,single_pred_adme_cyp2c19,110
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,111
Nc1c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2nc[n+]1[O-],"Is the following compound AMES mutagenic?
Nc1c2ncn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2nc[n+]1[O-]",Yes,single_pred_tox_ames,112
Cc1c2ccccc2c(C)c2c1ccc1ccccc12,"Is the following compound AMES mutagenic?
Cc1c2ccccc2c(C)c2c1ccc1ccccc12",Yes,single_pred_tox_ames,113
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,114
NCCSCCC(=O)O,"Does the following compound block the hERG channel?
NCCSCCC(=O)O",No,single_pred_tox_herg,115
c1cc2c(cc1CC1CO1)OCO2,"Is the following compound AMES mutagenic?
c1cc2c(cc1CC1CO1)OCO2",Yes,single_pred_tox_ames,116
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,117
CCCCCCC(=O)OCC,"Is the following compound AMES mutagenic?
CCCCCCC(=O)OCC",No,single_pred_tox_ames,118
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,"Does the following compound cause drug-induced liver injury (DILI)?
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C",Yes,single_pred_tox_dili,119
Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1",Yes,single_pred_tox_dili,120
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H]1C[C@@H](O)CC(=O)O1,"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]1C[C@@H](O)CC(=O)O1",Yes,single_pred_adme_pgp,121
CNC(C)Cc1ccccc1,"Does the following compound cause drug-induced liver injury (DILI)?
CNC(C)Cc1ccccc1",No,single_pred_tox_dili,122
CC(C)(N=NC(C)(C)C(=N)N)C(=N)N,"Is the following compound AMES mutagenic?
CC(C)(N=NC(C)(C)C(=N)N)C(=N)N",Yes,single_pred_tox_ames,123
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,124
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1,"Does the following compound block the hERG channel?
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1",Yes,single_pred_tox_herg,125
COc1ccc2c(c1)OC[C@H]1[C@@H]2C2=C(OC1(C)C)C1=C(C(=O)C2=O)[C@H]2c3ccc(OC)cc3OC[C@H]2C(C)(C)O1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc2c(c1)OC[C@H]1[C@@H]2C2=C(OC1(C)C)C1=C(C(=O)C2=O)[C@H]2c3ccc(OC)cc3OC[C@H]2C(C)(C)O1",Yes,single_pred_adme_pgp,126
O=[N+]([O-])c1ccc(Nc2ccccc2O)c([N+](=O)[O-])c1,"Is the following compound AMES mutagenic?
O=[N+]([O-])c1ccc(Nc2ccccc2O)c([N+](=O)[O-])c1",Yes,single_pred_tox_ames,127
CN(C)c1ncc2nc(-c3cccs3)c(=O)n(CCc3ccccc3)c2n1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN(C)c1ncc2nc(-c3cccs3)c(=O)n(CCc3ccccc3)c2n1",No,single_pred_adme_cyp2c19,128
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,129
c1ccc2c(c1)cc1c3c2ccc2cccc(c23)C2OC12,"Is the following compound AMES mutagenic?
c1ccc2c(c1)cc1c3c2ccc2cccc(c23)C2OC12",Yes,single_pred_tox_ames,130
O=c1c(O)c(-c2ccc3c(c2)O[C@@H](c2ccc(O)c(O)c2)[C@@H](CO)O3)oc2cc(O)cc(O)c12,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=c1c(O)c(-c2ccc3c(c2)O[C@@H](c2ccc(O)c(O)c2)[C@@H](CO)O3)oc2cc(O)cc(O)c12",Yes,single_pred_adme_pgp,131
O=CNc1nc(-c2ccc([N+](=O)[O-])s2)cs1,"Is the following compound AMES mutagenic?
O=CNc1nc(-c2ccc([N+](=O)[O-])s2)cs1",Yes,single_pred_tox_ames,132
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,133
O=C(O)C(=O)/C=C(\O)c1ccc(Br)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(O)C(=O)/C=C(\O)c1ccc(Br)cc1",No,single_pred_adme_cyp2c19,134
CCN(CC)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCN(CC)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O",No,single_pred_adme_cyp2c19,135
CCc1c(Br)c(Br)c(Br)c(Br)c1Br,"Is the following compound AMES mutagenic?
CCc1c(Br)c(Br)c(Br)c(Br)c1Br",No,single_pred_tox_ames,136
Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cc2)n1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cc2)n1",Yes,single_pred_adme_cyp2c19,137
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,"Does the following compound cause drug-induced liver injury (DILI)?
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O",No,single_pred_tox_dili,138
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1",No,single_pred_adme_pgp,139
Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,"Does the following compound block the hERG channel?
Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1",Yes,single_pred_tox_herg,140
COc1cccc(CN2C3c4ccccc4-c4ccccc4C32)c1,"Is the following compound AMES mutagenic?
COc1cccc(CN2C3c4ccccc4-c4ccccc4C32)c1",Yes,single_pred_tox_ames,141
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O,"Does the following compound block the hERG channel?
CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O",No,single_pred_tox_herg,142
c1cncc(-c2ccc3ncnc(N4CCNCC4)c3c2)c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
c1cncc(-c2ccc3ncnc(N4CCNCC4)c3c2)c1",No,single_pred_adme_cyp2c19,143
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,144
CC(=O)Oc1c(OCc2ccccc2)cc2oc(-c3ccccc3)cc(=O)c2c1OC(C)=O,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC(=O)Oc1c(OCc2ccccc2)cc2oc(-c3ccccc3)cc(=O)c2c1OC(C)=O",Yes,single_pred_adme_pgp,145
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,146
Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(C3=CNC=CC3)[nH]c2c1,"Does the following compound block the hERG channel?
Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(C3=CNC=CC3)[nH]c2c1",Yes,single_pred_tox_herg,147
COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1",No,single_pred_tox_dili,148
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,149
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1",Yes,single_pred_tox_dili,150
Cn1cc[nH]c1=S,"Does the following compound cause drug-induced liver injury (DILI)?
Cn1cc[nH]c1=S",Yes,single_pred_tox_dili,151
Nc1nc2c(ncn2[C@@H]2C=C[C@@H](CO)C2)c(=O)[nH]1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Nc1nc2c(ncn2[C@@H]2C=C[C@@H](CO)C2)c(=O)[nH]1",No,single_pred_adme_cyp2c19,152
CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)c([N+](=O)[O-])c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(C)cc2)c([N+](=O)[O-])c1",Yes,single_pred_adme_cyp2c19,153
Cc1c([N+](=O)[O-])cc(C)c2c1c1ccccc1n2C,"Is the following compound AMES mutagenic?
Cc1c([N+](=O)[O-])cc(C)c2c1c1ccccc1n2C",Yes,single_pred_tox_ames,154
CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,"Does the following compound block the hERG channel?
CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C",Yes,single_pred_tox_herg,155
CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1",No,single_pred_adme_pgp,156
COc1ccc(COc2ccccc2CCc2cccc(OC)c2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc(COc2ccccc2CCc2cccc(OC)c2)cc1",Yes,single_pred_adme_pgp,157
c1ccc(CCc2ccccc2OCc2ccccc2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
c1ccc(CCc2ccccc2OCc2ccccc2)cc1",No,single_pred_adme_pgp,158
O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O,"Is the following compound AMES mutagenic?
O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O",Yes,single_pred_tox_ames,159
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1",Yes,single_pred_tox_dili,160
O=C(CCc1ccccc1)c1ccc(OC[C@@H](O)CNCCC(c2ccccc2)c2ccccc2)cc1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(CCc1ccccc1)c1ccc(OC[C@@H](O)CNCCC(c2ccccc2)c2ccccc2)cc1",Yes,single_pred_adme_pgp,161
Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2cccnc2)n1C,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2cccnc2)n1C",No,single_pred_adme_cyp2c19,162
c1ccc2c(c1)Sc1ccccc1N2C[C@H]1CN2CCC1CC2,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
c1ccc2c(c1)Sc1ccccc1N2C[C@H]1CN2CCC1CC2",Yes,single_pred_adme_pgp,163
c1cnc2c(c1)-c1ncsc1CC2,"Is the following compound AMES mutagenic?
c1cnc2c(c1)-c1ncsc1CC2",No,single_pred_tox_ames,164
COP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,"Is the following compound AMES mutagenic?
COP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C",No,single_pred_tox_ames,165
c1ccc2c(NC3CCNCC3)nc(-c3ccoc3)nc2c1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
c1ccc2c(NC3CCNCC3)nc(-c3ccoc3)nc2c1",No,single_pred_adme_cyp2c19,166
COC1=C2C[C@H](C)C[C@H](OC)[C@@H](O)[C@H](C)C=C(C)[C@@H](OC(N)=O)[C@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COC1=C2C[C@H](C)C[C@H](OC)[C@@H](O)[C@H](C)C=C(C)[C@@H](OC(N)=O)[C@H](OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O",Yes,single_pred_adme_pgp,167
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,"Does the following compound cause drug-induced liver injury (DILI)?
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O",Yes,single_pred_tox_dili,168
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Cu+2],"Does the following compound block the hERG channel?
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Cu+2]",No,single_pred_tox_herg,169
CC(NC(=O)Cc1cnc(C)nc1N)=C(CCOC(=O)c1ccccc1)SC(=O)c1ccccc1,"Is the following compound AMES mutagenic?
CC(NC(=O)Cc1cnc(C)nc1N)=C(CCOC(=O)c1ccccc1)SC(=O)c1ccccc1",No,single_pred_tox_ames,170
SC(S)=N/C=C/N=C(S)S,"Is the following compound AMES mutagenic?
SC(S)=N/C=C/N=C(S)S",No,single_pred_tox_ames,171
Cc1ncc(CO)c(CO)c1O,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Cc1ncc(CO)c(CO)c1O",No,single_pred_adme_pgp,172
CCS(=O)(=O)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O,"Does the following compound block the hERG channel?
CCS(=O)(=O)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O",Yes,single_pred_tox_herg,173
Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O,"Is the following compound AMES mutagenic?
Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O",Yes,single_pred_tox_ames,174
CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C",No,single_pred_adme_pgp,175
CC1(C)CCCC2(C)C1CCC1(C)C(C=O)C(C=O)=CCC12,"Is the following compound AMES mutagenic?
CC1(C)CCCC2(C)C1CCC1(C)C(C=O)C(C=O)=CCC12",No,single_pred_tox_ames,176
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,"Does the following compound cause drug-induced liver injury (DILI)?
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1",Yes,single_pred_tox_dili,177
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,178
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12",No,single_pred_adme_pgp,179
CO[C@@H]1COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@@H]1C,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CO[C@@H]1COC(=O)[C@H]2CCCN2C(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@@H]1C",No,single_pred_adme_cyp2c19,180
Cc1ccc(CNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)cc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(CNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)cc1",Yes,single_pred_adme_cyp2c19,181
O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,"Does the following compound cause drug-induced liver injury (DILI)?
O=C(O)COc1nn(Cc2ccccc2)c2ccccc12",Yes,single_pred_tox_dili,182
O=S(=O)(O)c1ccc2ccc3cccc4ccc1c2c34,"Is the following compound AMES mutagenic?
O=S(=O)(O)c1ccc2ccc3cccc4ccc1c2c34",Yes,single_pred_tox_ames,183
CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1",No,single_pred_adme_pgp,184
C#CCOCCCC(=O)O,"Does the following compound block the hERG channel?
C#CCOCCCC(=O)O",No,single_pred_tox_herg,185
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,186
COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C,"Does the following compound block the hERG channel?
COC(=O)[C@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[NH+]2C",Yes,single_pred_tox_herg,187
c1ccc(C2(c3ccccc3)C[C@H]2C2=[NH+]CCN2)cc1,"Does the following compound block the hERG channel?
c1ccc(C2(c3ccccc3)C[C@H]2C2=[NH+]CCN2)cc1",Yes,single_pred_tox_herg,188
COc1cc2c3c(cc(C)c2c2ccccc12)C(=O)CC3,"Is the following compound AMES mutagenic?
COc1cc2c3c(cc(C)c2c2ccccc12)C(=O)CC3",Yes,single_pred_tox_ames,189
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1",No,single_pred_adme_cyp2c19,190
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,191
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,192
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,"Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC",No,single_pred_adme_pgp,193
CCCCCCCCCCCCCC(=O)ON(C(C)=O)c1ccc2c(c1)Cc1ccccc1-2,"Is the following compound AMES mutagenic?
CCCCCCCCCCCCCC(=O)ON(C(C)=O)c1ccc2c(c1)Cc1ccccc1-2",Yes,single_pred_tox_ames,194
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1,"Does the following compound block the hERG channel?
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1",No,single_pred_tox_herg,195
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,"Does the following compound cause drug-induced liver injury (DILI)?
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C",Yes,single_pred_tox_dili,196
CCOC(=O)c1c(NC(=O)c2c(Br)cnn2C)c(C#N)nn1-c1ccccc1,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCOC(=O)c1c(NC(=O)c2c(Br)cnn2C)c(C#N)nn1-c1ccccc1",Yes,single_pred_adme_cyp2c19,197
C[C@@H]([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1,"Does the following compound block the hERG channel?
C[C@@H]([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1",No,single_pred_tox_herg,198
CC(C)CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(C)CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2",No,single_pred_adme_cyp2c19,199
N#CCCn1c(=O)cnc2cnc(Oc3cccc(Cl)c3)nc21,"Given the following SMILES string, predict whether the compound inhibits CYP2C19?
N#CCCn1c(=O)cnc2cnc(Oc3cccc(Cl)c3)nc21",No,single_pred_adme_cyp2c19,200