drug stringlengths 3 199 | prompt stringlengths 45 281 | solution stringclasses 2
values | problem_type stringclasses 5
values | index int64 1 1.8k |
|---|---|---|---|---|
CC1CCC(=O)C1=O | Is the following compound AMES mutagenic?
CC1CCC(=O)C1=O | No | single_pred_tox_ames | 901 |
Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 | No | single_pred_adme_pgp | 902 |
COc1cc(=O)n(C)c2c(OC[C@H](O)C(C)(C)O)cccc12 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc(=O)n(C)c2c(OC[C@H](O)C(C)(C)O)cccc12 | No | single_pred_adme_pgp | 903 |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl | No | single_pred_adme_pgp | 904 |
CC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(Sc1nnc(C(C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2 | Yes | single_pred_adme_cyp2c19 | 905 |
CCCCSc1nnc(-c2ccc(C)cc2)n1C | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCCCSc1nnc(-c2ccc(C)cc2)n1C | Yes | single_pred_adme_cyp2c19 | 906 |
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 | 907 |
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | Does the following compound block the hERG channel?
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | No | single_pred_tox_herg | 908 |
O=C1NCCN1CC[NH+]1CCC(c2cn(C3CCCCC3)c3ccc(Cl)cc23)CC1 | Does the following compound block the hERG channel?
O=C1NCCN1CC[NH+]1CCC(c2cn(C3CCCCC3)c3ccc(Cl)cc23)CC1 | No | single_pred_tox_herg | 909 |
Cc1cccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 | Yes | single_pred_adme_cyp2c19 | 910 |
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 | 911 |
CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 | Is the following compound AMES mutagenic?
CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 | No | single_pred_tox_ames | 912 |
CCCC/C=C/C=O | Is the following compound AMES mutagenic?
CCCC/C=C/C=O | Yes | single_pred_tox_ames | 913 |
C=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)C12F | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3C[C@H](C)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)C12F | No | single_pred_adme_pgp | 914 |
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O | Does the following compound block the hERG channel?
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O | No | single_pred_tox_herg | 915 |
CCCN(CCC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(NC)cc2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCCN(CCC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(NC)cc2)cc1 | Yes | single_pred_adme_pgp | 916 |
O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)C=CCC4 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)C=CCC4 | Yes | single_pred_tox_ames | 917 |
COc1cccc(CCc2ccccc2OCCCCN2CCN(c3ccccc3OC)CC2)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc(CCc2ccccc2OCCCCN2CCN(c3ccccc3OC)CC2)c1 | Yes | single_pred_adme_pgp | 918 |
Oc1cccc(Nc2ccccc2)c1 | Is the following compound AMES mutagenic?
Oc1cccc(Nc2ccccc2)c1 | No | single_pred_tox_ames | 919 |
C[C@@H](COc1ccccc1)N[C@@H](C)[C@@H](O)c1ccc(O)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C[C@@H](COc1ccccc1)N[C@@H](C)[C@@H](O)c1ccc(O)cc1 | No | single_pred_adme_pgp | 920 |
CCN(CC)C(=O)CCNS(=O)(=O)c1ccc(C)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCN(CC)C(=O)CCNS(=O)(=O)c1ccc(C)cc1 | Yes | single_pred_adme_cyp2c19 | 921 |
Fc1ccc(C2CC(c3ccco3)=NN2c2ccccc2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Fc1ccc(C2CC(c3ccco3)=NN2c2ccccc2)cc1 | Yes | single_pred_adme_cyp2c19 | 922 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | Does the following compound cause drug-induced liver injury (DILI)?
COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | Yes | single_pred_tox_dili | 923 |
C=CCn1cc(Cl)c(=O)n(CC=C)c1=O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
C=CCn1cc(Cl)c(=O)n(CC=C)c1=O | No | single_pred_adme_cyp2c19 | 924 |
O=C1OCc2cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c3c(O)c21 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C1OCc2cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c3c(O)c21 | No | single_pred_adme_pgp | 925 |
CC(Br)C(=O)N(C)Cc1ccccc1 | Is the following compound AMES mutagenic?
CC(Br)C(=O)N(C)Cc1ccccc1 | No | single_pred_tox_ames | 926 |
CCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCNC(C)=O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCNC(C)=O | Yes | single_pred_adme_cyp2c19 | 927 |
CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] | Is the following compound AMES mutagenic?
CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-] | No | single_pred_tox_ames | 928 |
Oc1cc2ccc3cccc4ccc(n1)c2c34 | Is the following compound AMES mutagenic?
Oc1cc2ccc3cccc4ccc(n1)c2c34 | Yes | single_pred_tox_ames | 929 |
O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | Does the following compound block the hERG channel?
O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | Yes | single_pred_tox_herg | 930 |
O=[N+]([O-])c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 | Yes | single_pred_tox_ames | 931 |
CNCCCC12CCC(c3ccccc31)c1ccccc12 | Does the following compound cause drug-induced liver injury (DILI)?
CNCCCC12CCC(c3ccccc31)c1ccccc12 | No | single_pred_tox_dili | 932 |
Cn1cc[nH]c1=S | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Cn1cc[nH]c1=S | No | single_pred_adme_pgp | 933 |
OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1O | No | single_pred_adme_cyp2c19 | 934 |
NC1CCCCC1N.O=C([O-])C(=O)[O-].[Pt+2] | Does the following compound cause drug-induced liver injury (DILI)?
NC1CCCCC1N.O=C([O-])C(=O)[O-].[Pt+2] | Yes | single_pred_tox_dili | 935 |
O=C1c2ccccc2C(=O)C1c1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C1c2ccccc2C(=O)C1c1ccccc1 | No | single_pred_adme_pgp | 936 |
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 | 937 |
C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 | Does the following compound block the hERG channel?
C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 | No | single_pred_tox_herg | 938 |
C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21 | Does the following compound block the hERG channel?
C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21 | Yes | single_pred_tox_herg | 939 |
CN(C)C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CN(C)C[C@H](O)COc1ccccc1C(=O)CCc1ccccc1 | Yes | single_pred_adme_pgp | 940 |
Cn1c(=O)c2nc[nH]c2n(C)c1=O | Does the following compound block the hERG channel?
Cn1c(=O)c2nc[nH]c2n(C)c1=O | No | single_pred_tox_herg | 941 |
COC(=O)C1=C(C(=O)OC)C(c2cc(Cl)ccc2O)c2sc(=O)[nH]c2S1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COC(=O)C1=C(C(=O)OC)C(c2cc(Cl)ccc2O)c2sc(=O)[nH]c2S1 | Yes | single_pred_adme_cyp2c19 | 942 |
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cc4ccccc4o3)cc1)CC2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3cc4ccccc4o3)cc1)CC2 | Yes | single_pred_adme_pgp | 943 |
CC1(C)CO[C@H](CC(=O)O)CN1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC1(C)CO[C@H](CC(=O)O)CN1 | Yes | single_pred_adme_cyp2c19 | 944 |
CCCN(N=O)C(N)=O | Is the following compound AMES mutagenic?
CCCN(N=O)C(N)=O | Yes | single_pred_tox_ames | 945 |
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | Yes | single_pred_tox_dili | 946 |
COC(=O)c1ccc(C)cc1 | Is the following compound AMES mutagenic?
COC(=O)c1ccc(C)cc1 | No | single_pred_tox_ames | 947 |
Cc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC2CCCO2)o1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(C2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2CC2CCCO2)o1 | No | single_pred_adme_cyp2c19 | 948 |
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 | 949 |
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O | Does the following compound cause drug-induced liver injury (DILI)?
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O | Yes | single_pred_tox_dili | 950 |
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 | 951 |
CC(C)CN(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC(C)CN(C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | No | single_pred_adme_pgp | 952 |
CNC | Is the following compound AMES mutagenic?
CNC | No | single_pred_tox_ames | 953 |
COc1ccc(C)cc1N | Is the following compound AMES mutagenic?
COc1ccc(C)cc1N | Yes | single_pred_tox_ames | 954 |
CCN(CC)C(=S)SSC(=S)N(CC)CC | Does the following compound cause drug-induced liver injury (DILI)?
CCN(CC)C(=S)SSC(=S)N(CC)CC | Yes | single_pred_tox_dili | 955 |
CCCCN(CCCC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(NC)cc2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCCCN(CCCC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(NC)cc2)cc1 | Yes | single_pred_adme_pgp | 956 |
C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12 | Does the following compound cause drug-induced liver injury (DILI)?
C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12 | Yes | single_pred_tox_dili | 957 |
COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1 | No | single_pred_adme_pgp | 958 |
Cc1ccc(C)c(NO)c1 | Is the following compound AMES mutagenic?
Cc1ccc(C)c(NO)c1 | Yes | single_pred_tox_ames | 959 |
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(O)cc2o1 | Does the following compound block the hERG channel?
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(O)cc2o1 | No | single_pred_tox_herg | 960 |
CC1(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@@]5(C)CC[C@@]43C)[C@]2(C)CC[C@H]1OC(=O)CCC(=O)O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC1(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@@]5(C)CC[C@@]43C)[C@]2(C)CC[C@H]1OC(=O)CCC(=O)O | Yes | single_pred_adme_pgp | 961 |
O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CNCC(c1ccccc1)c1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CNCC(c1ccccc1)c1ccccc1 | Yes | single_pred_adme_pgp | 962 |
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 | 963 |
CC(N)(CN=[N+]=[N-])C(=O)O | Is the following compound AMES mutagenic?
CC(N)(CN=[N+]=[N-])C(=O)O | Yes | single_pred_tox_ames | 964 |
CNC(=O)[C@H]1O[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@@H](O)[C@@H]1O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CNC(=O)[C@H]1O[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@@H](O)[C@@H]1O | No | single_pred_adme_cyp2c19 | 965 |
Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C | Does the following compound block the hERG channel?
Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C | No | single_pred_tox_herg | 966 |
COc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(C)cc3)CC2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(C)cc3)CC2)cc1 | Yes | single_pred_adme_cyp2c19 | 967 |
C=CC(=C)Cl | Is the following compound AMES mutagenic?
C=CC(=C)Cl | No | single_pred_tox_ames | 968 |
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCN(Cc3ccccc3)CC2)[C@H]1O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCN(Cc3ccccc3)CC2)[C@H]1O | Yes | single_pred_adme_pgp | 969 |
O=C(Cc1cc(=O)[nH][nH]1)N/N=C/C(Cl)=C/c1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(Cc1cc(=O)[nH][nH]1)N/N=C/C(Cl)=C/c1ccccc1 | No | single_pred_adme_cyp2c19 | 970 |
COc1ccc([C@@H]2Oc3cc(-c4oc5cc(O)cc(O)c5c(=O)c4OC)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)c4OC)ccc3O[C@@H]2CO)cc1OC | Yes | single_pred_adme_pgp | 971 |
CNC1(c2ccccc2Cl)CCCCC1=O | Does the following compound cause drug-induced liver injury (DILI)?
CNC1(c2ccccc2Cl)CCCCC1=O | No | single_pred_tox_dili | 972 |
CN(C)CCO | Is the following compound AMES mutagenic?
CN(C)CCO | No | single_pred_tox_ames | 973 |
N[C@H](CCCCO)C(=O)O | Does the following compound block the hERG channel?
N[C@H](CCCCO)C(=O)O | No | single_pred_tox_herg | 974 |
Nc1ccncc1 | Does the following compound block the hERG channel?
Nc1ccncc1 | No | single_pred_tox_herg | 975 |
Oc1ccc2ccccc2c1CN(Cc1c(O)ccc2ccccc12)C1CCCCC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Oc1ccc2ccccc2c1CN(Cc1c(O)ccc2ccccc12)C1CCCCC1 | Yes | single_pred_adme_cyp2c19 | 976 |
COCCOC/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)?
COCCOC/C=C/c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1 | Yes | single_pred_adme_pgp | 977 |
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 | 978 |
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 | 979 |
C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12 | Does the following compound cause drug-induced liver injury (DILI)?
C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12 | Yes | single_pred_tox_dili | 980 |
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C | Does the following compound cause drug-induced liver injury (DILI)?
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C | No | single_pred_tox_dili | 981 |
O=C1C=Cc2ccc3c(ccc4ccccc43)c2C1=O | Is the following compound AMES mutagenic?
O=C1C=Cc2ccc3c(ccc4ccccc43)c2C1=O | Yes | single_pred_tox_ames | 982 |
COC12C(=COC(N)=O)c3c(O)c(N)c(C)c(O)c3N1CC1NC12 | Is the following compound AMES mutagenic?
COC12C(=COC(N)=O)c3c(O)c(N)c(C)c(O)c3N1CC1NC12 | Yes | single_pred_tox_ames | 983 |
Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)no1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)no1 | No | single_pred_adme_cyp2c19 | 984 |
COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(Cl)ccc1NC(=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)c1cc(Cl)ccc1NC(=O)c1ccc(C(C)C)cc1)CC2 | Yes | single_pred_adme_pgp | 985 |
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2 | Yes | single_pred_adme_pgp | 986 |
CC(=O)Nc1ccccc1C=C1c2ccccc2-c2ccccc21 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(=O)Nc1ccccc1C=C1c2ccccc2-c2ccccc21 | Yes | single_pred_adme_cyp2c19 | 987 |
NC(=O)C[C@@H](N)c1nn[nH]n1 | Does the following compound block the hERG channel?
NC(=O)C[C@@H](N)c1nn[nH]n1 | No | single_pred_tox_herg | 988 |
O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@@H]1CCCCN31 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@@H]1CCCCN31 | No | single_pred_adme_pgp | 989 |
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | Does the following compound block the hERG channel?
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 | Yes | single_pred_tox_herg | 990 |
CCCCN(C(=O)Nc1ccc(OCC)cc1)C1CCN(C(C)=O)CC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCCCN(C(=O)Nc1ccc(OCC)cc1)C1CCN(C(C)=O)CC1 | No | single_pred_adme_cyp2c19 | 991 |
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)[C@H](C(=O)[O-])C(C)C | Does the following compound block the hERG channel?
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)[C@H](C(=O)[O-])C(C)C | No | single_pred_tox_herg | 992 |
O=C(O)C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O | Is the following compound AMES mutagenic?
O=C(O)C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O | Yes | single_pred_tox_ames | 993 |
Cc1cccc(C(=O)O)c1 | Is the following compound AMES mutagenic?
Cc1cccc(C(=O)O)c1 | No | single_pred_tox_ames | 994 |
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 | 995 |
O=C([O-])c1ccc(-n2cc(C3CC[NH+](CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 | Does the following compound block the hERG channel?
O=C([O-])c1ccc(-n2cc(C3CC[NH+](CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 | No | single_pred_tox_herg | 996 |
Cc1ccc(S(=O)(=O)OCC(=O)O)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(S(=O)(=O)OCC(=O)O)cc1 | No | single_pred_adme_cyp2c19 | 997 |
CC(=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)?
CC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1 | No | single_pred_adme_pgp | 998 |
CC[C@@H](OC(C)=O)C(C[C@@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1 | Does the following compound block the hERG channel?
CC[C@@H](OC(C)=O)C(C[C@@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1 | Yes | single_pred_tox_herg | 999 |
OCC(O)C(O)C(O)C(O)CO | Does the following compound cause drug-induced liver injury (DILI)?
OCC(O)C(O)C(O)C(O)CO | No | single_pred_tox_dili | 1,000 |
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