drug stringlengths 3 199 | prompt stringlengths 45 281 | solution stringclasses 2
values | problem_type stringclasses 5
values | index int64 1 1.8k |
|---|---|---|---|---|
O=C(CCl)Nc1snc2ccccc12 | Is the following compound AMES mutagenic?
O=C(CCl)Nc1snc2ccccc12 | Yes | single_pred_tox_ames | 1,701 |
COc1cccc(CCc2ccccc2OCCCN2CCN(c3ccccc3OC)CC2)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc(CCc2ccccc2OCCCN2CCN(c3ccccc3OC)CC2)c1 | Yes | single_pred_adme_pgp | 1,702 |
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(C(=O)c3cccnc3[S-])C2=O)cc1 | Does the following compound block the hERG channel?
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(C(=O)c3cccnc3[S-])C2=O)cc1 | Yes | single_pred_tox_herg | 1,703 |
C[C@@H](CO)NC(=O)[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)?
C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 | No | single_pred_adme_pgp | 1,704 |
CCC1C(=O)OCC1Cc1cncn1C | Does the following compound cause drug-induced liver injury (DILI)?
CCC1C(=O)OCC1Cc1cncn1C | No | single_pred_tox_dili | 1,705 |
Cc1cc(=O)oc(C)c1C(=O)N1CCCCC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cc(=O)oc(C)c1C(=O)N1CCCCC1 | Yes | single_pred_adme_cyp2c19 | 1,706 |
CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1 | Yes | single_pred_adme_cyp2c19 | 1,707 |
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 | 1,708 |
COc1cccc(CCc2ccccc2OCc2cccc(OC)c2OC)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc(CCc2ccccc2OCc2cccc(OC)c2OC)c1 | Yes | single_pred_adme_pgp | 1,709 |
BrCc1ccc2c3c(cccc13)-c1ccccc1-2 | Is the following compound AMES mutagenic?
BrCc1ccc2c3c(cccc13)-c1ccccc1-2 | Yes | single_pred_tox_ames | 1,710 |
C[C@@H](CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C[C@@H](CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C | No | single_pred_adme_pgp | 1,711 |
[N-]=[N+]=NC[C@H](O)CO | Is the following compound AMES mutagenic?
[N-]=[N+]=NC[C@H](O)CO | Yes | single_pred_tox_ames | 1,712 |
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 | 1,713 |
COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O | Does the following compound cause drug-induced liver injury (DILI)?
COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O | Yes | single_pred_tox_dili | 1,714 |
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 | 1,715 |
CN1CCN(CCCCn2c3ccccc3c(=O)c3ccccc32)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CN1CCN(CCCCn2c3ccccc3c(=O)c3ccccc32)CC1 | Yes | single_pred_adme_pgp | 1,716 |
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 | 1,717 |
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 | 1,718 |
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 | 1,719 |
CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12 | Does the following compound cause drug-induced liver injury (DILI)?
CCOC1OC(=O)CC1NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3nccc4ccccc34)C(=O)N12 | Yes | single_pred_tox_dili | 1,720 |
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 | 1,721 |
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 | 1,722 |
O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1C1CCCCC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=c1cc(N2CCc3ccccc3C2)[nH]c(=O)n1C1CCCCC1 | Yes | single_pred_adme_cyp2c19 | 1,723 |
CC(=O)[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3Sc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC(=O)[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3Sc1ccc(NC(=O)N[C@H](C)c2ccccc2)cc1 | Yes | single_pred_adme_pgp | 1,724 |
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccccc2C)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccccc2C)c1 | No | single_pred_adme_cyp2c19 | 1,725 |
CCCCCN(CCCOC)C(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCCCCN(CCCOC)C(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 | Yes | single_pred_adme_pgp | 1,726 |
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 | 1,727 |
CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | Does the following compound block the hERG channel?
CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | Yes | single_pred_tox_herg | 1,728 |
CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O | No | single_pred_adme_pgp | 1,729 |
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 | 1,730 |
NCCN1C(=O)c2ccccc2[C@@]1(O)c1ccc(Cl)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
NCCN1C(=O)c2ccccc2[C@@]1(O)c1ccc(Cl)cc1 | No | single_pred_adme_cyp2c19 | 1,731 |
O=C(CCc1cccc2ccccc12)c1ccccc1OC[C@H](O)CNCCC(c1ccccc1)c1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(CCc1cccc2ccccc12)c1ccccc1OC[C@H](O)CNCCC(c1ccccc1)c1ccccc1 | Yes | single_pred_adme_pgp | 1,732 |
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 | 1,733 |
CC(=O)OCN(C)[N+](=O)[O-] | Is the following compound AMES mutagenic?
CC(=O)OCN(C)[N+](=O)[O-] | Yes | single_pred_tox_ames | 1,734 |
O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CNCCCC(c1ccccc1)c1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CNCCCC(c1ccccc1)c1ccccc1 | Yes | single_pred_adme_pgp | 1,735 |
N[C@H](Cn1ccc(=O)c(O)c1)C(=O)O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
N[C@H](Cn1ccc(=O)c(O)c1)C(=O)O | No | single_pred_adme_pgp | 1,736 |
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 | 1,737 |
CN1C(C)(C)CCCC1(C)C | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CN1C(C)(C)CCCC1(C)C | No | single_pred_adme_pgp | 1,738 |
CC(=O)OCC12OOC1(C)c1ccccc1O2 | Is the following compound AMES mutagenic?
CC(=O)OCC12OOC1(C)c1ccccc1O2 | Yes | single_pred_tox_ames | 1,739 |
CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 | Does the following compound cause drug-induced liver injury (DILI)?
CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1 | No | single_pred_tox_dili | 1,740 |
CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(=C(N)O)C(=O)C(N(C)C)C3C(O)C21 | Does the following compound cause drug-induced liver injury (DILI)?
CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(=C(N)O)C(=O)C(N(C)C)C3C(O)C21 | Yes | single_pred_tox_dili | 1,741 |
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 | 1,742 |
CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1 | Yes | single_pred_adme_cyp2c19 | 1,743 |
Cc1c(NC(=O)NC(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1c(NC(=O)NC(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C | No | single_pred_adme_cyp2c19 | 1,744 |
CC[C@@H](CS(=O)(=O)O)[N+](=O)[O-] | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC[C@@H](CS(=O)(=O)O)[N+](=O)[O-] | No | single_pred_adme_cyp2c19 | 1,745 |
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 | 1,746 |
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1 | No | single_pred_adme_pgp | 1,747 |
Nc1cc(Cl)c(N)c(Cl)c1 | Is the following compound AMES mutagenic?
Nc1cc(Cl)c(N)c(Cl)c1 | Yes | single_pred_tox_ames | 1,748 |
Cc1cc(C)c(C)c(C)c1 | Is the following compound AMES mutagenic?
Cc1cc(C)c(C)c(C)c1 | No | single_pred_tox_ames | 1,749 |
c1ccc2c(c1)[nH]c1cnccc12 | Is the following compound AMES mutagenic?
c1ccc2c(c1)[nH]c1cnccc12 | Yes | single_pred_tox_ames | 1,750 |
CC12CCC(C1)C(C)(C)C2=O | Is the following compound AMES mutagenic?
CC12CCC(C1)C(C)(C)C2=O | No | single_pred_tox_ames | 1,751 |
NNC(=O)c1[nH]c2ccccc2c1N | Is the following compound AMES mutagenic?
NNC(=O)c1[nH]c2ccccc2c1N | Yes | single_pred_tox_ames | 1,752 |
Cc1cc([N+](=O)[O-])nn1CC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cc([N+](=O)[O-])nn1CC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1 | Yes | single_pred_adme_cyp2c19 | 1,753 |
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 | 1,754 |
N#Cc1c2n(c3c(NCCc4ccccc4)ncnc13)CCCC2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
N#Cc1c2n(c3c(NCCc4ccccc4)ncnc13)CCCC2 | Yes | single_pred_adme_pgp | 1,755 |
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 | 1,756 |
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 | 1,757 |
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 | 1,758 |
O=C(CCc1ccccc1)c1cc(OCc2ccccc2)ccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(CCc1ccccc1)c1cc(OCc2ccccc2)ccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1 | Yes | single_pred_adme_pgp | 1,759 |
CCN=C(N)CSS(=O)(=O)O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCN=C(N)CSS(=O)(=O)O | No | single_pred_adme_cyp2c19 | 1,760 |
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 | 1,761 |
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 | 1,762 |
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 | 1,763 |
NCCCP(=O)(O)CC1CCCCC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
NCCCP(=O)(O)CC1CCCCC1 | No | single_pred_adme_cyp2c19 | 1,764 |
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 | 1,765 |
CN1[C@@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CN1[C@@H](CC(=O)c2ccccc2)CCC[C@@H]1C[C@H](O)c1ccccc1 | No | single_pred_adme_pgp | 1,766 |
COc1cccc(-n2c(O)c(C=NCc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1cccc(-n2c(O)c(C=NCc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)c1 | No | single_pred_adme_cyp2c19 | 1,767 |
O=C(O[C@H]1C[NH+]2CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-] | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(O[C@H]1C[NH+]2CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-] | No | single_pred_adme_cyp2c19 | 1,768 |
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I | Does the following compound cause drug-induced liver injury (DILI)?
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I | No | single_pred_tox_dili | 1,769 |
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 | 1,770 |
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 | 1,771 |
Cc1c(N)cnc2c1nc1c(C)cccn12 | Is the following compound AMES mutagenic?
Cc1c(N)cnc2c1nc1c(C)cccn12 | Yes | single_pred_tox_ames | 1,772 |
O=C(Cl)OCC1c2ccccc2-c2ccccc21 | Is the following compound AMES mutagenic?
O=C(Cl)OCC1c2ccccc2-c2ccccc21 | Yes | single_pred_tox_ames | 1,773 |
O=c1ccc2cc3ccoc3cc2o1 | Is the following compound AMES mutagenic?
O=c1ccc2cc3ccoc3cc2o1 | No | single_pred_tox_ames | 1,774 |
COc1ccc(-c2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)[nH]2)cc1 | Is the following compound AMES mutagenic?
COc1ccc(-c2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)[nH]2)cc1 | Yes | single_pred_tox_ames | 1,775 |
CCC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCC(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 | No | single_pred_adme_cyp2c19 | 1,776 |
CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1 | Does the following compound block the hERG channel?
CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1 | Yes | single_pred_tox_herg | 1,777 |
CCCc1cc(=O)[nH]c(=S)[nH]1 | Does the following compound cause drug-induced liver injury (DILI)?
CCCc1cc(=O)[nH]c(=S)[nH]1 | Yes | single_pred_tox_dili | 1,778 |
CCSCC[C@H](N)C(=O)O | Is the following compound AMES mutagenic?
CCSCC[C@H](N)C(=O)O | No | single_pred_tox_ames | 1,779 |
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | Does the following compound cause drug-induced liver injury (DILI)?
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21 | Yes | single_pred_tox_dili | 1,780 |
COc1ccc(CN(CCN(C)C)c2ncccn2)cc1 | Is the following compound AMES mutagenic?
COc1ccc(CN(CCN(C)C)c2ncccn2)cc1 | No | single_pred_tox_ames | 1,781 |
CCCc1ccc(C(=O)Nc2ccccc2C(=O)NCCN2CCc3cc(OC)c(OC)cc3C2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCCc1ccc(C(=O)Nc2ccccc2C(=O)NCCN2CCc3cc(OC)c(OC)cc3C2)cc1 | Yes | single_pred_adme_pgp | 1,782 |
COc1cccc(CNC(=O)c2c3n(c4c(N5CCN(CCc6ccc(F)c(F)c6)CC5)ncnc24)CCCC3)c1OC | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc(CNC(=O)c2c3n(c4c(N5CCN(CCc6ccc(F)c(F)c6)CC5)ncnc24)CCCC3)c1OC | Yes | single_pred_adme_pgp | 1,783 |
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 | 1,784 |
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc4ccccc4n3)cc1)CC2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc4ccccc4n3)cc1)CC2 | Yes | single_pred_adme_pgp | 1,785 |
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 | 1,786 |
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 | 1,787 |
C#CCN(C)Cc1ccccc1 | Does the following compound cause drug-induced liver injury (DILI)?
C#CCN(C)Cc1ccccc1 | No | single_pred_tox_dili | 1,788 |
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 | 1,789 |
C[C@@]12CCC(=O)C=C1C=C[C@@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(O)CCC(=O)[O-] | Does the following compound block the hERG channel?
C[C@@]12CCC(=O)C=C1C=C[C@@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(O)CCC(=O)[O-] | No | single_pred_tox_herg | 1,790 |
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 | 1,791 |
CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C | Does the following compound cause drug-induced liver injury (DILI)?
CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C | Yes | single_pred_tox_dili | 1,792 |
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 | 1,793 |
CN(/C=C/C(=O)C(F)(F)F)Cc1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN(/C=C/C(=O)C(F)(F)F)Cc1ccccc1 | Yes | single_pred_adme_cyp2c19 | 1,794 |
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 | 1,795 |
CS(=O)(=O)OCCCCOS(C)(=O)=O | Does the following compound cause drug-induced liver injury (DILI)?
CS(=O)(=O)OCCCCOS(C)(=O)=O | Yes | single_pred_tox_dili | 1,796 |
Cc1cc(N)n(-c2ccc3ccccc3c2)n1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cc(N)n(-c2ccc3ccccc3c2)n1 | Yes | single_pred_adme_cyp2c19 | 1,797 |
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@]21CC | 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@]21CC | No | single_pred_adme_pgp | 1,798 |
C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | Does the following compound block the hERG channel?
C[NH2+]CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | Yes | single_pred_tox_herg | 1,799 |
CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CN1CCC(OC(c2ccccc2)c2ccccc2)CC1 | No | single_pred_adme_pgp | 1,800 |
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