drug stringlengths 3 199 | prompt stringlengths 45 281 | solution stringclasses 2
values | problem_type stringclasses 5
values | index int64 1 1.8k |
|---|---|---|---|---|
COc1ccc(-n2c(=O)c(C)nc3cnc(N4CCNCC4)nc32)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(-n2c(=O)c(C)nc3cnc(N4CCNCC4)nc32)cc1 | No | single_pred_adme_cyp2c19 | 101 |
CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O | Does the following compound cause drug-induced liver injury (DILI)?
CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O | No | single_pred_tox_dili | 102 |
C=CCSC1=Nc2sccc2C2=NC(=O)CN12 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
C=CCSC1=Nc2sccc2C2=NC(=O)CN12 | Yes | single_pred_adme_cyp2c19 | 103 |
CCN(CC)c1ccc([N+]#N)cc1 | Is the following compound AMES mutagenic?
CCN(CC)c1ccc([N+]#N)cc1 | Yes | single_pred_tox_ames | 104 |
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | Does the following compound cause drug-induced liver injury (DILI)?
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | Yes | single_pred_tox_dili | 105 |
C[NH2+]CCC=C1c2ccccc2CCc2ccccc21 | Does the following compound block the hERG channel?
C[NH2+]CCC=C1c2ccccc2CCc2ccccc21 | Yes | single_pred_tox_herg | 106 |
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 | No | single_pred_adme_cyp2c19 | 107 |
CN1C(=O)/C(=C\c2ccccc2)Sc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc21 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN1C(=O)/C(=C\c2ccccc2)Sc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc21 | Yes | single_pred_adme_cyp2c19 | 108 |
CC(C)C(=O)NCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(C)C(=O)NCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1 | Yes | single_pred_adme_cyp2c19 | 109 |
CC(C)(C)c1cc(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(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | No | single_pred_tox_ames | 110 |
CN(CCc1ccccn1)Cc1ccc(Cl)cc1Cl | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN(CCc1ccccn1)Cc1ccc(Cl)cc1Cl | Yes | single_pred_adme_cyp2c19 | 111 |
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2 | No | single_pred_adme_pgp | 112 |
NS(=O)(=O)Cc1noc2ccccc12 | Does the following compound cause drug-induced liver injury (DILI)?
NS(=O)(=O)Cc1noc2ccccc12 | Yes | single_pred_tox_dili | 113 |
CN1Cc2c(N)cccc2C(c2ccccc2)C1 | Does the following compound cause drug-induced liver injury (DILI)?
CN1Cc2c(N)cccc2C(c2ccccc2)C1 | Yes | single_pred_tox_dili | 114 |
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 | 115 |
CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I | Does the following compound cause drug-induced liver injury (DILI)?
CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I | No | single_pred_tox_dili | 116 |
C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1 | No | single_pred_adme_pgp | 117 |
O=C(Cc1ccccc1)N/N=C/c1ccccc1OCc1ccc(Cl)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(Cc1ccccc1)N/N=C/c1ccccc1OCc1ccc(Cl)cc1 | Yes | single_pred_adme_cyp2c19 | 118 |
c1ccc(OCC2CO2)cc1 | Is the following compound AMES mutagenic?
c1ccc(OCC2CO2)cc1 | Yes | single_pred_tox_ames | 119 |
CNC(=O)Oc1cc2ccccc2c2ccccc12 | Is the following compound AMES mutagenic?
CNC(=O)Oc1cc2ccccc2c2ccccc12 | Yes | single_pred_tox_ames | 120 |
CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@]5(O)[C@@H]1OC)[C@H](C(C)=O)[C@@H]42 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCN1C[C@]2(C)CC[C@H](OC)[C@]34[C@H]1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@]5(O)[C@@H]1OC)[C@H](C(C)=O)[C@@H]42 | No | single_pred_adme_pgp | 121 |
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 | 122 |
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO | Does the following compound cause drug-induced liver injury (DILI)?
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO | No | single_pred_tox_dili | 123 |
COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C | No | single_pred_adme_pgp | 124 |
CNc1ccc2ccc3ccc(O)cc3c2c1 | Is the following compound AMES mutagenic?
CNc1ccc2ccc3ccc(O)cc3c2c1 | Yes | single_pred_tox_ames | 125 |
CN(C)NC(=O)CCC(=O)O | Is the following compound AMES mutagenic?
CN(C)NC(=O)CCC(=O)O | No | single_pred_tox_ames | 126 |
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](O)[C@H]1O | No | single_pred_adme_pgp | 127 |
CC[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)?
CC[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | No | single_pred_adme_pgp | 128 |
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 | 129 |
CC(=O)CCl | Is the following compound AMES mutagenic?
CC(=O)CCl | No | single_pred_tox_ames | 130 |
CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 | No | single_pred_adme_pgp | 131 |
CC(C)(C(=O)O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | Does the following compound block the hERG channel?
CC(C)(C(=O)O)c1ccc([C@H](O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | Yes | single_pred_tox_herg | 132 |
CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | Does the following compound cause drug-induced liver injury (DILI)?
CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5 | No | single_pred_tox_dili | 133 |
O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)ccc(Nc3ccc(S(=O)(=O)O)cc3)c21 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)ccc(Nc3ccc(S(=O)(=O)O)cc3)c21 | Yes | single_pred_adme_cyp2c19 | 134 |
CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 | No | single_pred_adme_cyp2c19 | 135 |
OCCN(CCO)c1nc(N2CCOCC2)c2nc(N(CCO)CCO)nc(N3CCOCC3)c2n1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
OCCN(CCO)c1nc(N2CCOCC2)c2nc(N(CCO)CCO)nc(N3CCOCC3)c2n1 | No | single_pred_adme_pgp | 136 |
C[NH+](C)CCOC(c1ccccc1)c1ccccc1 | Does the following compound block the hERG channel?
C[NH+](C)CCOC(c1ccccc1)c1ccccc1 | Yes | single_pred_tox_herg | 137 |
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | Does the following compound cause drug-induced liver injury (DILI)?
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 | No | single_pred_tox_dili | 138 |
C#CCSc1n[nH]c(-c2ccco2)n1 | Does the following compound block the hERG channel?
C#CCSc1n[nH]c(-c2ccco2)n1 | No | single_pred_tox_herg | 139 |
COc1cc2c(cc1OC)C(C(=O)Nc1ccc3c(c1)OCCO3)C(c1cccnc1)N(C)C2=O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1cc2c(cc1OC)C(C(=O)Nc1ccc3c(c1)OCCO3)C(c1cccnc1)N(C)C2=O | No | single_pred_adme_cyp2c19 | 140 |
Cc1noc(C)c1-c1ccc2ncnc(N(C)C)c2c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1noc(C)c1-c1ccc2ncnc(N(C)C)c2c1 | Yes | single_pred_adme_cyp2c19 | 141 |
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 | 142 |
CNCCC(Oc1cccc2ccccc12)c1cccs1 | Does the following compound cause drug-induced liver injury (DILI)?
CNCCC(Oc1cccc2ccccc12)c1cccs1 | Yes | single_pred_tox_dili | 143 |
CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)c4cccc5ccccc45)cc3s2)c1C | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC(=O)c1c(C)cc(C)c(CSc2nc3ccc(NC(=O)c4cccc5ccccc45)cc3s2)c1C | Yes | single_pred_adme_pgp | 144 |
C=Cc1ccc(C)cc1 | Is the following compound AMES mutagenic?
C=Cc1ccc(C)cc1 | No | single_pred_tox_ames | 145 |
COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC | No | single_pred_adme_pgp | 146 |
NC(=O)c1cnccn1 | Is the following compound AMES mutagenic?
NC(=O)c1cnccn1 | No | single_pred_tox_ames | 147 |
c1ccc2c(c1)cc([C@@H]1CO1)c1ccccc12 | Is the following compound AMES mutagenic?
c1ccc2c(c1)cc([C@@H]1CO1)c1ccccc12 | Yes | single_pred_tox_ames | 148 |
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 | 149 |
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1 | Yes | single_pred_adme_pgp | 150 |
CC1=CC(=O)CC(C)(C)C1 | Is the following compound AMES mutagenic?
CC1=CC(=O)CC(C)(C)C1 | No | single_pred_tox_ames | 151 |
OCC(S)CS | Does the following compound cause drug-induced liver injury (DILI)?
OCC(S)CS | Yes | single_pred_tox_dili | 152 |
NCCNC[C@@H](O)CO | Does the following compound block the hERG channel?
NCCNC[C@@H](O)CO | No | single_pred_tox_herg | 153 |
O[C@H](CNC[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1 | Does the following compound block the hERG channel?
O[C@H](CNC[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1 | Yes | single_pred_tox_herg | 154 |
CCN=[N+](C)[O-] | Is the following compound AMES mutagenic?
CCN=[N+](C)[O-] | No | single_pred_tox_ames | 155 |
N/C(=N\O)c1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c2ncnc(NO)c12 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
N/C(=N\O)c1cn([C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c2ncnc(NO)c12 | No | single_pred_adme_cyp2c19 | 156 |
COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1 | Yes | single_pred_tox_dili | 157 |
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | Yes | single_pred_adme_pgp | 158 |
CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O | Does the following compound cause drug-induced liver injury (DILI)?
CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O | Yes | single_pred_tox_dili | 159 |
CC1CCC(=C(C#N)C(=O)Nc2cccc(Cl)c2)CC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC1CCC(=C(C#N)C(=O)Nc2cccc(Cl)c2)CC1 | Yes | single_pred_adme_cyp2c19 | 160 |
COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1 | No | single_pred_adme_cyp2c19 | 161 |
N#CC(=N)C(N)C#N | Is the following compound AMES mutagenic?
N#CC(=N)C(N)C#N | No | single_pred_tox_ames | 162 |
CC(C)=CCCC(C)CC=O | Is the following compound AMES mutagenic?
CC(C)=CCCC(C)CC=O | No | single_pred_tox_ames | 163 |
CN1CCN(CCCNC(=O)c2ccc(CSCc3cccc(Cl)c3)o2)CC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN1CCN(CCCNC(=O)c2ccc(CSCc3cccc(Cl)c3)o2)CC1 | No | single_pred_adme_cyp2c19 | 164 |
CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O | Does the following compound cause drug-induced liver injury (DILI)?
CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O | Yes | single_pred_tox_dili | 165 |
CC(C)(C)c1cccc(Oc2nn[nH]n2)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(C)(C)c1cccc(Oc2nn[nH]n2)c1 | Yes | single_pred_adme_cyp2c19 | 166 |
CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)O)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O | Does the following compound cause drug-induced liver injury (DILI)?
CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(CCN)NC(=O)O)C(C)O)CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC1=O | No | single_pred_tox_dili | 167 |
CNc1ccc2ncc(C)nc2c1N | Is the following compound AMES mutagenic?
CNc1ccc2ncc(C)nc2c1N | No | single_pred_tox_ames | 168 |
Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1 | No | single_pred_adme_pgp | 169 |
COc1ccc(C[NH2+]CC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC | Does the following compound block the hERG channel?
COc1ccc(C[NH2+]CC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC | Yes | single_pred_tox_herg | 170 |
N[C@H](CNO)C(=O)O | Does the following compound block the hERG channel?
N[C@H](CNO)C(=O)O | No | single_pred_tox_herg | 171 |
CC(C)(C#N)N=NC(C)(C)C#N | Is the following compound AMES mutagenic?
CC(C)(C#N)N=NC(C)(C)C#N | No | single_pred_tox_ames | 172 |
Nc1nc2ccc(OC(F)(F)F)cc2s1 | Does the following compound cause drug-induced liver injury (DILI)?
Nc1nc2ccc(OC(F)(F)F)cc2s1 | Yes | single_pred_tox_dili | 173 |
Cc1ccc(NCC2(O)OCC(O)C(O)C2O)cc1 | Is the following compound AMES mutagenic?
Cc1ccc(NCC2(O)OCC(O)C(O)C2O)cc1 | No | single_pred_tox_ames | 174 |
CCC(=O)c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCC(=O)c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1 | Yes | single_pred_adme_cyp2c19 | 175 |
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 | 176 |
O=c1cnc2cnc(Oc3ccccc3)nc2n1CCc1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=c1cnc2cnc(Oc3ccccc3)nc2n1CCc1ccccc1 | Yes | single_pred_adme_cyp2c19 | 177 |
CCNc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccc(OC)c3)c2n1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCNc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccc(OC)c3)c2n1 | Yes | single_pred_adme_cyp2c19 | 178 |
CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccccc1)CCC2 | Does the following compound block the hERG channel?
CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccccc1)CCC2 | Yes | single_pred_tox_herg | 179 |
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 | 180 |
CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1 | Yes | single_pred_tox_dili | 181 |
C[C@@H](N)CN | Is the following compound AMES mutagenic?
C[C@@H](N)CN | No | single_pred_tox_ames | 182 |
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 | No | single_pred_tox_dili | 183 |
COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314 | Does the following compound cause drug-induced liver injury (DILI)?
COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314 | No | single_pred_tox_dili | 184 |
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl | No | single_pred_adme_pgp | 185 |
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Does the following compound cause drug-induced liver injury (DILI)?
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Yes | single_pred_tox_dili | 186 |
NC(=O)c1cnccn1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
NC(=O)c1cnccn1 | No | single_pred_adme_pgp | 187 |
N/C(=N\O)c1ccccc1 | Is the following compound AMES mutagenic?
N/C(=N\O)c1ccccc1 | Yes | single_pred_tox_ames | 188 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 | No | single_pred_adme_pgp | 189 |
CCC(CCC(C)=O)COC(=O)CCCCC(=O)O | Is the following compound AMES mutagenic?
CCC(CCC(C)=O)COC(=O)CCCCC(=O)O | No | single_pred_tox_ames | 190 |
Nc1c2c(nc3ccccc13)CCCC2 | Does the following compound block the hERG channel?
Nc1c2c(nc3ccccc13)CCCC2 | No | single_pred_tox_herg | 191 |
N#Cc1c2n(c3c(NS(=O)(=O)Cc4ccccc4)ncnc13)CCCC2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
N#Cc1c2n(c3c(NS(=O)(=O)Cc4ccccc4)ncnc13)CCCC2 | Yes | single_pred_adme_pgp | 192 |
CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C[C@@H](c3ccc4c(c3)[C@H](N)NO4)[C@@H]3C[C@H]32)CC1 | Does the following compound block the hERG channel?
CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2C[C@@H](c3ccc4c(c3)[C@H](N)NO4)[C@@H]3C[C@H]32)CC1 | Yes | single_pred_tox_herg | 193 |
CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O | Does the following compound cause drug-induced liver injury (DILI)?
CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC(O)C(C(=O)O)C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O | No | single_pred_tox_dili | 194 |
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 | Does the following compound block the hERG channel?
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1 | No | single_pred_tox_herg | 195 |
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 | 196 |
Cc1cccc(N(NC(=O)C(C)(C)O)C(=O)c2ccccc2)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cccc(N(NC(=O)C(C)(C)O)C(=O)c2ccccc2)c1 | Yes | single_pred_adme_cyp2c19 | 197 |
Cc1ccc(N)c(O)c1 | Is the following compound AMES mutagenic?
Cc1ccc(N)c(O)c1 | Yes | single_pred_tox_ames | 198 |
CC(C)COC[C@@H](CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1 | Does the following compound block the hERG channel?
CC(C)COC[C@@H](CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1 | Yes | single_pred_tox_herg | 199 |
COc1cccc(CCN2CCN(c3ncnc4c(C#N)c5n(c34)CCCC5)CC2)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc(CCN2CCN(c3ncnc4c(C#N)c5n(c34)CCCC5)CC2)c1 | Yes | single_pred_adme_pgp | 200 |
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