drug stringlengths 5 199 | prompt stringlengths 47 281 | solution stringclasses 2
values | problem_type stringclasses 5
values | index int64 1 500 |
|---|---|---|---|---|
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 |
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