drug stringlengths 3 199 | prompt stringlengths 45 281 | solution stringclasses 2
values | problem_type stringclasses 5
values | index int64 1 1.8k |
|---|---|---|---|---|
COCC(=O)N1CCC2(CC1)CCN(c1ncccn1)CC2 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COCC(=O)N1CCC2(CC1)CCN(c1ncccn1)CC2 | No | single_pred_adme_cyp2c19 | 1 |
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 | 2 |
ClSC(Cl)(Cl)Cl | Is the following compound AMES mutagenic?
ClSC(Cl)(Cl)Cl | Yes | single_pred_tox_ames | 3 |
N#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
N#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2 | Yes | single_pred_adme_pgp | 4 |
Nc1ccn(C2CCC(CO)O2)c(=O)n1 | Does the following compound cause drug-induced liver injury (DILI)?
Nc1ccn(C2CCC(CO)O2)c(=O)n1 | Yes | single_pred_tox_dili | 5 |
CCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O | Does the following compound block the hERG channel?
CCCC[NH+](Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O | Yes | single_pred_tox_herg | 6 |
CCCCSc1nc(C)cc(NC(=S)Nc2ccc(OC)cc2)n1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCCCSc1nc(C)cc(NC(=S)Nc2ccc(OC)cc2)n1 | Yes | single_pred_adme_cyp2c19 | 7 |
COc1ccn(C)c(=O)c1C#N | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccn(C)c(=O)c1C#N | No | single_pred_adme_pgp | 8 |
COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(Cc3cccs3)c2=O)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(-c2nc3cnc(Nc4cccc(OC)c4)nc3n(Cc3cccs3)c2=O)cc1 | No | single_pred_adme_cyp2c19 | 9 |
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O | Does the following compound cause drug-induced liver injury (DILI)?
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O | Yes | single_pred_tox_dili | 10 |
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 | Does the following compound cause drug-induced liver injury (DILI)?
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 | Yes | single_pred_tox_dili | 11 |
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 | 12 |
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(Cc3ccccc3)C2=O)cc1 | Does the following compound block the hERG channel?
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(Cc3ccccc3)C2=O)cc1 | Yes | single_pred_tox_herg | 13 |
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 | 14 |
O=C1c2ccccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)c1ccccc1-5 | Is the following compound AMES mutagenic?
O=C1c2ccccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)c1ccccc1-5 | Yes | single_pred_tox_ames | 15 |
OC(c1ccc(F)cc1)c1ccc(F)cc1 | Does the following compound block the hERG channel?
OC(c1ccc(F)cc1)c1ccc(F)cc1 | No | single_pred_tox_herg | 16 |
CN(C(=S)Nc1ccccc1F)C1(c2ccccc2Cl)CCCCC1=O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN(C(=S)Nc1ccccc1F)C1(c2ccccc2Cl)CCCCC1=O | Yes | single_pred_adme_cyp2c19 | 17 |
CCc1nnc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)s1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCc1nnc(NC(=O)c2c(C)nn(-c3ccccc3)c2Cl)s1 | Yes | single_pred_adme_cyp2c19 | 18 |
C[NH2+]CCCC12CCC(c3ccccc31)c1ccccc12 | Does the following compound block the hERG channel?
C[NH2+]CCCC12CCC(c3ccccc31)c1ccccc12 | Yes | single_pred_tox_herg | 19 |
CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C | Yes | single_pred_adme_pgp | 20 |
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | Is the following compound AMES mutagenic?
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | No | single_pred_tox_ames | 21 |
Cc1nnc(C(=O)NC(C)(C)C2=N/C(=C(\O)NCc3ccc(F)cc3)C(=O)C(=O)N2C)o1 | Does the following compound block the hERG channel?
Cc1nnc(C(=O)NC(C)(C)C2=N/C(=C(\O)NCc3ccc(F)cc3)C(=O)C(=O)N2C)o1 | No | single_pred_tox_herg | 22 |
Cc1ccc2c(c1)[C@H](C)c1ccccc1-2 | Is the following compound AMES mutagenic?
Cc1ccc2c(c1)[C@H](C)c1ccccc1-2 | Yes | single_pred_tox_ames | 23 |
C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23 | Does the following compound block the hERG channel?
C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23 | No | single_pred_tox_herg | 24 |
COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(OCc6ccccc6)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(OCc6ccccc6)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O | Yes | single_pred_adme_pgp | 25 |
Nc1nc(=S)c2[nH]cnc2[nH]1 | Does the following compound block the hERG channel?
Nc1nc(=S)c2[nH]cnc2[nH]1 | No | single_pred_tox_herg | 26 |
NC(=O)Nc1nc2ccccc2[nH]1 | Is the following compound AMES mutagenic?
NC(=O)Nc1nc2ccccc2[nH]1 | Yes | single_pred_tox_ames | 27 |
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 | Does the following compound cause drug-induced liver injury (DILI)?
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 | No | single_pred_tox_dili | 28 |
Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21 | No | single_pred_adme_cyp2c19 | 29 |
NC(=O)N1c2ccccc2C=Cc2ccccc21 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
NC(=O)N1c2ccccc2C=Cc2ccccc21 | No | single_pred_adme_pgp | 30 |
CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)C[NH2+]C | Does the following compound block the hERG channel?
CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)C[NH2+]C | Yes | single_pred_tox_herg | 31 |
C[C@H]1CCC[C@@H](C)N1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C[C@H]1CCC[C@@H](C)N1 | No | single_pred_adme_pgp | 32 |
CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)C[NH2+]C | Does the following compound block the hERG channel?
CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)C[NH2+]C | Yes | single_pred_tox_herg | 33 |
C[C@@](Cc1ccccc1)(NC(=O)CN)c1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
C[C@@](Cc1ccccc1)(NC(=O)CN)c1ccccc1 | No | single_pred_adme_cyp2c19 | 34 |
CC(C)(C)c1cccc(C(C)(C)C)c1O | Is the following compound AMES mutagenic?
CC(C)(C)c1cccc(C(C)(C)C)c1O | No | single_pred_tox_ames | 35 |
Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1 | Does the following compound cause drug-induced liver injury (DILI)?
Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1 | Yes | single_pred_tox_dili | 36 |
N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)nc(-c4ccccc4)nc13)CCCC2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
N#Cc1c2n(c3c(N4CCN(CCc5ccccc5)CC4)nc(-c4ccccc4)nc13)CCCC2 | Yes | single_pred_adme_pgp | 37 |
CC(C)Oc1cc([C@H](C2=CN[C@@H](C(C)(C)O)C=C2)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(C)(C)O)C=C2)c2ccc[n+]([O-])c2)ccc1OC(F)F | No | single_pred_tox_herg | 38 |
c1ccc2nc(N3CCNCC3)ccc2c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
c1ccc2nc(N3CCNCC3)ccc2c1 | No | single_pred_adme_pgp | 39 |
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cnc4c(c3)CCCC4)cc1)CC2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cnc4c(c3)CCCC4)cc1)CC2 | Yes | single_pred_adme_pgp | 40 |
Cc1cc(C2CCCCC2)n(O)c(=O)c1 | Does the following compound cause drug-induced liver injury (DILI)?
Cc1cc(C2CCCCC2)n(O)c(=O)c1 | No | single_pred_tox_dili | 41 |
Cc1cnc(C)cn1 | Is the following compound AMES mutagenic?
Cc1cnc(C)cn1 | No | single_pred_tox_ames | 42 |
CCCC(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1CC | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCCC(=O)Nc1c(-c2cccs2)c(=O)c2ccccc2n1CC | No | single_pred_adme_cyp2c19 | 43 |
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 | 44 |
O=C(O)COc1ccccc1C(=O)CCc1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(O)COc1ccccc1C(=O)CCc1ccccc1 | No | single_pred_adme_pgp | 45 |
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 | Does the following compound cause drug-induced liver injury (DILI)?
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 | No | single_pred_tox_dili | 46 |
COC(=O)c1cc(=O)[nH]c(=O)[nH]1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COC(=O)c1cc(=O)[nH]c(=O)[nH]1 | No | single_pred_adme_cyp2c19 | 47 |
COc1ccc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)cc1OC | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)cc1OC | Yes | single_pred_adme_pgp | 48 |
Oc1cccc2cccnc12 | Does the following compound cause drug-induced liver injury (DILI)?
Oc1cccc2cccnc12 | Yes | single_pred_tox_dili | 49 |
Cc1cccc(N2CC(O)=C(c3nc4ccccc4n3C)C2=N)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cccc(N2CC(O)=C(c3nc4ccccc4n3C)C2=N)c1 | No | single_pred_adme_cyp2c19 | 50 |
OCc1c2ccccc2c2ccc3cccc4ccc1c2c43 | Is the following compound AMES mutagenic?
OCc1c2ccccc2c2ccc3cccc4ccc1c2c43 | Yes | single_pred_tox_ames | 51 |
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 | 52 |
COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCN(c2ccccn2)CC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCN(c2ccccn2)CC1 | Yes | single_pred_adme_cyp2c19 | 53 |
CCCC[C@H](CC)COC(=O)c1cccc(C(=O)OC[C@@H](CC)CCCC)c1 | Is the following compound AMES mutagenic?
CCCC[C@H](CC)COC(=O)c1cccc(C(=O)OC[C@@H](CC)CCCC)c1 | No | single_pred_tox_ames | 54 |
COc1ccccc1-c1cc(Nc2ccc(F)cc2)ncn1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccccc1-c1cc(Nc2ccc(F)cc2)ncn1 | Yes | single_pred_adme_cyp2c19 | 55 |
N[C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
N[C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O | No | single_pred_adme_cyp2c19 | 56 |
O=C(O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1 | No | single_pred_adme_cyp2c19 | 57 |
COc1ccc(CNc2nc(-c3ccoc3)nc3ccccc23)c(OC)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(CNc2nc(-c3ccoc3)nc3ccccc23)c(OC)c1 | Yes | single_pred_adme_cyp2c19 | 58 |
CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(Cl)cc3)CC1=O)C2 | Does the following compound block the hERG channel?
CCN(CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(Cl)cc3)CC1=O)C2 | Yes | single_pred_tox_herg | 59 |
CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O | Does the following compound cause drug-induced liver injury (DILI)?
CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O | Yes | single_pred_tox_dili | 60 |
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 | Does the following compound cause drug-induced liver injury (DILI)?
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 | Yes | single_pred_tox_dili | 61 |
COc1ccc(Cc2nc(C(=O)NCc3ccccc3OC)cs2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(Cc2nc(C(=O)NCc3ccccc3OC)cs2)cc1 | Yes | single_pred_adme_cyp2c19 | 62 |
Cc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c(C)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(NC(=S)N2CCN(C(=O)C3CCCO3)CC2)c(C)c1 | No | single_pred_adme_cyp2c19 | 63 |
O=[N+]([O-])c1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2 | Yes | single_pred_tox_ames | 64 |
COc1ccc(O)cc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc(O)cc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12 | No | single_pred_adme_pgp | 65 |
COc1ccccc1-n1c(SCC(=O)Nc2ccccc2F)nc2[nH]ncc2c1=O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccccc1-n1c(SCC(=O)Nc2ccccc2F)nc2[nH]ncc2c1=O | Yes | single_pred_adme_cyp2c19 | 66 |
O=[N+]([O-])c1ccc2ccc3cccc4c3c2c1[C@@H]1O[C@H]41 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1ccc2ccc3cccc4c3c2c1[C@@H]1O[C@H]41 | Yes | single_pred_tox_ames | 67 |
Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1 | No | single_pred_adme_pgp | 68 |
CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1 | Is the following compound AMES mutagenic?
CC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1 | No | single_pred_tox_ames | 69 |
CC(=O)Nc1ccc(-c2ccccc2)s1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(=O)Nc1ccc(-c2ccccc2)s1 | No | single_pred_adme_cyp2c19 | 70 |
CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@@H](C(C)C)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCN)NC1=O)[C@H](C)O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](CCN)NC(=O)[C@@H](C(C)C)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCN)NC1=O)[C@H](C)O | No | single_pred_adme_cyp2c19 | 71 |
CNC(=S)N1CCN(c2cccc(OC)c2)CC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CNC(=S)N1CCN(c2cccc(OC)c2)CC1 | Yes | single_pred_adme_cyp2c19 | 72 |
CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1 | No | single_pred_adme_cyp2c19 | 73 |
CC(=O)N1CCC2(CC1)CCN(C(=O)Nc1cccc(F)c1)CC2 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(=O)N1CCC2(CC1)CCN(C(=O)Nc1cccc(F)c1)CC2 | No | single_pred_adme_cyp2c19 | 74 |
C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 | Does the following compound block the hERG channel?
C[C@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1 | Yes | single_pred_tox_herg | 75 |
COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3 | No | single_pred_adme_pgp | 76 |
Br.COC(=O)Cn1c(=N)n(CCN2CCCCC2)c2ccccc21 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Br.COC(=O)Cn1c(=N)n(CCN2CCCCC2)c2ccccc21 | No | single_pred_adme_cyp2c19 | 77 |
C[N+]1(C)CCc2cc3c(cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
C[N+]1(C)CCc2cc3c(cc2[C@@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3 | No | single_pred_adme_cyp2c19 | 78 |
CCCN(CCC)C[C@H](O)COc1ccccc1[C@@H](O)CCc1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCCN(CCC)C[C@H](O)COc1ccccc1[C@@H](O)CCc1ccccc1 | Yes | single_pred_adme_pgp | 79 |
Cc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45 | Is the following compound AMES mutagenic?
Cc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45 | Yes | single_pred_tox_ames | 80 |
c1nc(N2CCOCC2)c2ncnc(N3CCOCC3)c2n1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
c1nc(N2CCOCC2)c2ncnc(N3CCOCC3)c2n1 | No | single_pred_adme_pgp | 81 |
CCN(CC)C(=O)OC/C=C/c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCN(CC)C(=O)OC/C=C/c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1 | Yes | single_pred_adme_pgp | 82 |
COCC(=O)N(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)s1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COCC(=O)N(C)c1nnc(-c2ccc([N+](=O)[O-])cc2)s1 | No | single_pred_adme_cyp2c19 | 83 |
NS(=O)(=O)c1ccc(NC2(C(=O)O)CCCC2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
NS(=O)(=O)c1ccc(NC2(C(=O)O)CCCC2)cc1 | No | single_pred_adme_cyp2c19 | 84 |
O=c1c2ccccc2n(CCCN2CCCCC2)c2ccccc12 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=c1c2ccccc2n(CCCN2CCCCC2)c2ccccc12 | Yes | single_pred_adme_pgp | 85 |
CC(C)(Cl)Cl | Is the following compound AMES mutagenic?
CC(C)(Cl)Cl | No | single_pred_tox_ames | 86 |
CCN(CC)CCNC(=O)c1ccc(N)cc1 | Does the following compound block the hERG channel?
CCN(CC)CCNC(=O)c1ccc(N)cc1 | No | single_pred_tox_herg | 87 |
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 | 88 |
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 | 89 |
C[N+]1(CCN=C=NC2CCCCC2)CCOCC1.Cc1ccc(S(=O)(=O)O)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
C[N+]1(CCN=C=NC2CCCCC2)CCOCC1.Cc1ccc(S(=O)(=O)O)cc1 | No | single_pred_adme_cyp2c19 | 90 |
COc1cccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1cccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)c1 | Yes | single_pred_adme_cyp2c19 | 91 |
CCCCCCCCCC | Is the following compound AMES mutagenic?
CCCCCCCCCC | No | single_pred_tox_ames | 92 |
CC(C)C1(NC(=O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O | Is the following compound AMES mutagenic?
CC(C)C1(NC(=O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O | No | single_pred_tox_ames | 93 |
NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O | Does the following compound cause drug-induced liver injury (DILI)?
NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O | No | single_pred_tox_dili | 94 |
CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C | Does the following compound cause drug-induced liver injury (DILI)?
CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C | No | single_pred_tox_dili | 95 |
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2 | No | single_pred_adme_pgp | 96 |
COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 | Yes | single_pred_adme_cyp2c19 | 97 |
CCCNC[C@H](O)COc1ccc(OCc2ccccc2)cc1C(=O)CCc1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCCNC[C@H](O)COc1ccc(OCc2ccccc2)cc1C(=O)CCc1ccccc1 | Yes | single_pred_adme_pgp | 98 |
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C | Is the following compound AMES mutagenic?
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C | No | single_pred_tox_ames | 99 |
CC(C)Oc1cc([C@@H](C2=CN[C@@H](C(C)(C)O)C=C2)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(C)(C)O)C=C2)c2ccc[n+]([O-])c2)ccc1OC(F)F | No | single_pred_tox_herg | 100 |
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