drug stringlengths 3 199 | prompt stringlengths 45 281 | solution stringclasses 2
values | problem_type stringclasses 5
values | index int64 1 1.8k |
|---|---|---|---|---|
NC(Cc1ccccc1)C(=O)O | Is the following compound AMES mutagenic?
NC(Cc1ccccc1)C(=O)O | No | single_pred_tox_ames | 701 |
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 | 702 |
O=C(N/N=C/c1ccc(Br)s1)c1ccccc1[N+](=O)[O-] | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(N/N=C/c1ccc(Br)s1)c1ccccc1[N+](=O)[O-] | Yes | single_pred_adme_cyp2c19 | 703 |
O=c1c2ccccc2n(CCCCN2CCN(CCO)CC2)c2ccccc12 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=c1c2ccccc2n(CCCCN2CCN(CCO)CC2)c2ccccc12 | Yes | single_pred_adme_pgp | 704 |
COc1cc2c(cc1OC)CN(CCNC(=O)c1ccccc1NC(=O)c1ccc(C3CCCCC3)cc1)CC2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc2c(cc1OC)CN(CCNC(=O)c1ccccc1NC(=O)c1ccc(C3CCCCC3)cc1)CC2 | Yes | single_pred_adme_pgp | 705 |
COc1cccc(CCc2ccccc2NCc2cc(OC)cc(OC)c2)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc(CCc2ccccc2NCc2cc(OC)cc(OC)c2)c1 | Yes | single_pred_adme_pgp | 706 |
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 | 707 |
N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C2)cc1 | No | single_pred_adme_cyp2c19 | 708 |
NCCCS(=O)(=O)[O-].[Na+] | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
NCCCS(=O)(=O)[O-].[Na+] | No | single_pred_adme_cyp2c19 | 709 |
C/C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@H](OC1=O)C23 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C/C=C1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@H](OC1=O)C23 | No | single_pred_adme_pgp | 710 |
Cc1cc(C)n(-c2nnc(N/N=C/c3cccnc3)nn2)n1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Cc1cc(C)n(-c2nnc(N/N=C/c3cccnc3)nn2)n1 | No | single_pred_adme_pgp | 711 |
CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)on1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C)on1 | Yes | single_pred_adme_cyp2c19 | 712 |
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 | 713 |
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 | 714 |
CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2 | Does the following compound cause drug-induced liver injury (DILI)?
CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2 | No | single_pred_tox_dili | 715 |
O=C1C=CC(=O)c2ccccc21 | Is the following compound AMES mutagenic?
O=C1C=CC(=O)c2ccccc21 | Yes | single_pred_tox_ames | 716 |
CC[C@@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1 | Does the following compound block the hERG channel?
CC[C@@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1 | Yes | single_pred_tox_herg | 717 |
Cn1ncc2c(Nc3cccc(C(=O)O)c3)ncnc21 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cn1ncc2c(Nc3cccc(C(=O)O)c3)ncnc21 | No | single_pred_adme_cyp2c19 | 718 |
O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2)N1CCOCC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2)N1CCOCC1 | Yes | single_pred_adme_cyp2c19 | 719 |
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 | 720 |
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 | 721 |
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 | 722 |
Clc1cccc(-c2nc3ccccc3o2)c1 | Is the following compound AMES mutagenic?
Clc1cccc(-c2nc3ccccc3o2)c1 | No | single_pred_tox_ames | 723 |
O=C(c1ccccc1F)c1ccccc1F | Does the following compound block the hERG channel?
O=C(c1ccccc1F)c1ccccc1F | No | single_pred_tox_herg | 724 |
Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 | No | single_pred_adme_pgp | 725 |
O=NN1CCCC1 | Is the following compound AMES mutagenic?
O=NN1CCCC1 | Yes | single_pred_tox_ames | 726 |
O=C(c1cnccn1)N1CCC2(CC1)CN(c1ncccn1)C2 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(c1cnccn1)N1CCC2(CC1)CN(c1ncccn1)C2 | No | single_pred_adme_cyp2c19 | 727 |
C[C@@]12CCC3[C@]4(C)CCC[C@@](C)(C(=O)O)C4CC[C@]3(CC1=O)C2 | Is the following compound AMES mutagenic?
C[C@@]12CCC3[C@]4(C)CCC[C@@](C)(C(=O)O)C4CC[C@]3(CC1=O)C2 | No | single_pred_tox_ames | 728 |
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 | 729 |
CCc1ccc(C(=O)CN(C#N)c2nc(C)cc(C)n2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCc1ccc(C(=O)CN(C#N)c2nc(C)cc(C)n2)cc1 | Yes | single_pred_adme_cyp2c19 | 730 |
CC(CN1c2ccccc2Sc2ccc(C#N)cc21)C[NH+](C)C | Does the following compound block the hERG channel?
CC(CN1c2ccccc2Sc2ccc(C#N)cc21)C[NH+](C)C | Yes | single_pred_tox_herg | 731 |
Sc1ccccc1 | Is the following compound AMES mutagenic?
Sc1ccccc1 | No | single_pred_tox_ames | 732 |
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(C)=O)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@@H](OC(C)=O)[C@H]1[C@@H](O)[C@@H]73 | Does the following compound block the hERG channel?
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](OC(C)=O)C[C@@]5(C)CN4[C@@H]6[C@@]2(O)[C@@H](OC(C)=O)[C@H]1[C@@H](O)[C@@H]73 | No | single_pred_tox_herg | 733 |
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 | 734 |
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 | 735 |
OC1c2ccc3c(c2C2OC2C1O)-c1cccc2cccc-3c12 | Is the following compound AMES mutagenic?
OC1c2ccc3c(c2C2OC2C1O)-c1cccc2cccc-3c12 | Yes | single_pred_tox_ames | 736 |
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 | 737 |
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 | Yes | single_pred_adme_pgp | 738 |
Nc1cccc([N+](=O)[O-])c1 | Is the following compound AMES mutagenic?
Nc1cccc([N+](=O)[O-])c1 | Yes | single_pred_tox_ames | 739 |
NCCCCCC(=O)O | Does the following compound cause drug-induced liver injury (DILI)?
NCCCCCC(=O)O | No | single_pred_tox_dili | 740 |
CC(=O)CCC(C)=O | Is the following compound AMES mutagenic?
CC(=O)CCC(C)=O | No | single_pred_tox_ames | 741 |
O=S(=O)(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O | Is the following compound AMES mutagenic?
O=S(=O)(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O | No | single_pred_tox_ames | 742 |
COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc2c(c1)CN(C(=O)CCN1CCC(Cc3ccccc3)CC1)CCS2 | Yes | single_pred_adme_pgp | 743 |
O=[N+]([O-])c1cc2ccc3cccc4ccc(c1O)c2c34 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1cc2ccc3cccc4ccc(c1O)c2c34 | Yes | single_pred_tox_ames | 744 |
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 | 745 |
Cc1ccc(C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])o1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(C(=O)NCCNc2ccc(Cl)cc2[N+](=O)[O-])o1 | Yes | single_pred_adme_cyp2c19 | 746 |
Cc1ccc(Sc2nc(C)cc(C)c2S(C)(=O)=O)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(Sc2nc(C)cc(C)c2S(C)(=O)=O)cc1 | Yes | single_pred_adme_cyp2c19 | 747 |
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 | 748 |
C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | Does the following compound block the hERG channel?
C[NH+]1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | Yes | single_pred_tox_herg | 749 |
O=Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O | Is the following compound AMES mutagenic?
O=Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O | No | single_pred_tox_ames | 750 |
c1ccc(CCc2ccccc2OCc2cccnc2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
c1ccc(CCc2ccccc2OCc2cccnc2)cc1 | No | single_pred_adme_pgp | 751 |
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 | 752 |
Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 | Is the following compound AMES mutagenic?
Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 | Yes | single_pred_tox_ames | 753 |
CO[C@@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CO[C@@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1 | Yes | single_pred_adme_pgp | 754 |
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 | 755 |
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 | 756 |
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\c1ccc(Cl)cc1.c1ccncc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\c1ccc(Cl)cc1.c1ccncc1 | No | single_pred_adme_cyp2c19 | 757 |
Cn1nnc2c(C(N)=O)ncn2c1=O | Does the following compound cause drug-induced liver injury (DILI)?
Cn1nnc2c(C(N)=O)ncn2c1=O | No | single_pred_tox_dili | 758 |
CC(O)C(=O)NCCO | Is the following compound AMES mutagenic?
CC(O)C(=O)NCCO | Yes | single_pred_tox_ames | 759 |
Cc1ccc(CO)cc1 | Is the following compound AMES mutagenic?
Cc1ccc(CO)cc1 | No | single_pred_tox_ames | 760 |
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21 | No | single_pred_adme_pgp | 761 |
Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2 | Does the following compound cause drug-induced liver injury (DILI)?
Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2 | Yes | single_pred_tox_dili | 762 |
CCOS(=O)(=O)c1ccc(C)cc1 | Is the following compound AMES mutagenic?
CCOS(=O)(=O)c1ccc(C)cc1 | Yes | single_pred_tox_ames | 763 |
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 | 764 |
C[NH+](C)CCCN1c2ccccc2CCc2ccccc21 | Does the following compound block the hERG channel?
C[NH+](C)CCCN1c2ccccc2CCc2ccccc21 | Yes | single_pred_tox_herg | 765 |
CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl | Does the following compound block the hERG channel?
CCCN(CCC)CCc1cccc2c1CC(=O)N2.Cl | Yes | single_pred_tox_herg | 766 |
Cc1ccc(-n2c(=O)cc(N3CCC(C)CC3)[nH]c2=O)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(-n2c(=O)cc(N3CCC(C)CC3)[nH]c2=O)cc1 | No | single_pred_adme_cyp2c19 | 767 |
C[C@H]1CN(c2c(F)c(N)c3c(c2F)[N+](C2CC2)=C[C@@H](C(=O)[O-])C3=O)C[C@@H](C)[NH2+]1 | Does the following compound block the hERG channel?
C[C@H]1CN(c2c(F)c(N)c3c(c2F)[N+](C2CC2)=C[C@@H](C(=O)[O-])C3=O)C[C@@H](C)[NH2+]1 | Yes | single_pred_tox_herg | 768 |
COc1cc(C)cc(OC)c1/C=C\C(=O)O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1cc(C)cc(OC)c1/C=C\C(=O)O | No | single_pred_adme_cyp2c19 | 769 |
OCc1ccc2c(c1)-c1cccc3cccc-2c13 | Is the following compound AMES mutagenic?
OCc1ccc2c(c1)-c1cccc3cccc-2c13 | Yes | single_pred_tox_ames | 770 |
CC(C)(C)c1cc(C=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | Is the following compound AMES mutagenic?
CC(C)(C)c1cc(C=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | No | single_pred_tox_ames | 771 |
Nc1c(-c2ccccc2)cnn1-c1cccc([N+](=O)[O-])c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Nc1c(-c2ccccc2)cnn1-c1cccc([N+](=O)[O-])c1 | Yes | single_pred_adme_cyp2c19 | 772 |
CC(C)(C)OC(=O)N1CC[C@@H]2C[NH+](C[C@@H](O)COc3ccc(C#N)cc3)C[C@@H](C1)O2 | Does the following compound block the hERG channel?
CC(C)(C)OC(=O)N1CC[C@@H]2C[NH+](C[C@@H](O)COc3ccc(C#N)cc3)C[C@@H](C1)O2 | Yes | single_pred_tox_herg | 773 |
O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1 | Does the following compound block the hERG channel?
O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1 | Yes | single_pred_tox_herg | 774 |
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 | 775 |
NC(=O)N1c2ccccc2C=Cc2ccccc21 | Does the following compound block the hERG channel?
NC(=O)N1c2ccccc2C=Cc2ccccc21 | No | single_pred_tox_herg | 776 |
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O | Does the following compound cause drug-induced liver injury (DILI)?
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O | No | single_pred_tox_dili | 777 |
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 | 778 |
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1 | No | single_pred_adme_pgp | 779 |
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 | 780 |
CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1 | Yes | single_pred_adme_pgp | 781 |
CCc1cccc(CC)c1N(COC)C(=O)CO | Is the following compound AMES mutagenic?
CCc1cccc(CC)c1N(COC)C(=O)CO | No | single_pred_tox_ames | 782 |
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 | 783 |
COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1 | No | single_pred_adme_pgp | 784 |
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O | Is the following compound AMES mutagenic?
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O | No | single_pred_tox_ames | 785 |
Cc1cnc(CNc2ncncc2-c2ccccc2C)cn1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cnc(CNc2ncncc2-c2ccccc2C)cn1 | Yes | single_pred_adme_cyp2c19 | 786 |
c1ccc(N2CCNCC2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
c1ccc(N2CCNCC2)cc1 | No | single_pred_adme_pgp | 787 |
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 | 788 |
O=C(O)CCNCC(=O)O | Does the following compound block the hERG channel?
O=C(O)CCNCC(=O)O | No | single_pred_tox_herg | 789 |
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 | 790 |
CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC1(C)S[C@H]2[C@@H](NC(=O)[C@@H](N)c3ccc(O)cc3)C(=O)N2[C@@H]1C(=O)O | No | single_pred_adme_pgp | 791 |
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 | 792 |
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 | No | single_pred_adme_pgp | 793 |
c1ccc2c3c([nH]c2c1)[C@H]1[C@H]2CC[C@@H]([C@H]4CCCNC42)N1CC3 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
c1ccc2c3c([nH]c2c1)[C@H]1[C@H]2CC[C@@H]([C@H]4CCCNC42)N1CC3 | No | single_pred_adme_pgp | 794 |
CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21 | Does the following compound cause drug-induced liver injury (DILI)?
CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21 | Yes | single_pred_tox_dili | 795 |
CC(=N)S | Is the following compound AMES mutagenic?
CC(=N)S | No | single_pred_tox_ames | 796 |
C[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1 | Yes | single_pred_adme_pgp | 797 |
CC(C)OC(=O)COc1ccc(Cl)cc1Cl | Is the following compound AMES mutagenic?
CC(C)OC(=O)COc1ccc(Cl)cc1Cl | No | single_pred_tox_ames | 798 |
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 | 799 |
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 | 800 |
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