drug stringlengths 3 199 | prompt stringlengths 45 281 | solution stringclasses 2
values | problem_type stringclasses 5
values | index int64 1 1.8k |
|---|---|---|---|---|
CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 | No | single_pred_adme_pgp | 201 |
FC(F)(F)c1cc(NC(=S)N2c3ccccc3-n3cccc3[C@H]2c2cccnc2)cc(C(F)(F)F)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
FC(F)(F)c1cc(NC(=S)N2c3ccccc3-n3cccc3[C@H]2c2cccnc2)cc(C(F)(F)F)c1 | No | single_pred_adme_cyp2c19 | 202 |
Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl | No | single_pred_adme_pgp | 203 |
Cc1nnc(C(C)C)n1C1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 | Does the following compound block the hERG channel?
Cc1nnc(C(C)C)n1C1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 | No | single_pred_tox_herg | 204 |
NC(=O)N1c2ccccc2C=Cc2ccccc21 | Does the following compound cause drug-induced liver injury (DILI)?
NC(=O)N1c2ccccc2C=Cc2ccccc21 | Yes | single_pred_tox_dili | 205 |
Clc1ccc(C2=CCC[C@H]3CC[C@@H]2N3)cn1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Clc1ccc(C2=CCC[C@H]3CC[C@@H]2N3)cn1 | No | single_pred_adme_cyp2c19 | 206 |
OCc1ccc2cccc3c2c1-c1ccccc1-3 | Is the following compound AMES mutagenic?
OCc1ccc2cccc3c2c1-c1ccccc1-3 | No | single_pred_tox_ames | 207 |
ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | No | single_pred_adme_pgp | 208 |
O=C(COc1ccc2ccccc2c1Br)NNC(=O)Nc1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(COc1ccc2ccccc2c1Br)NNC(=O)Nc1ccccc1 | Yes | single_pred_adme_cyp2c19 | 209 |
CC(C(=O)O)c1cccc(Oc2ccccc2)c1 | Does the following compound cause drug-induced liver injury (DILI)?
CC(C(=O)O)c1cccc(Oc2ccccc2)c1 | Yes | single_pred_tox_dili | 210 |
NC(=O)CI | Is the following compound AMES mutagenic?
NC(=O)CI | No | single_pred_tox_ames | 211 |
[N-]=[N+]=NCC(O)C(O)C(O)C(O)C=O | Is the following compound AMES mutagenic?
[N-]=[N+]=NCC(O)C(O)C(O)C(O)C=O | Yes | single_pred_tox_ames | 212 |
CC1CCC(NC(=O)N(CCCl)N=O)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC1CCC(NC(=O)N(CCCl)N=O)CC1 | No | single_pred_adme_pgp | 213 |
C[NH+](C)CCC1C=Nc2ccc(Cn3cncn3)cc21 | Does the following compound block the hERG channel?
C[NH+](C)CCC1C=Nc2ccc(Cn3cncn3)cc21 | No | single_pred_tox_herg | 214 |
O=[N+]([O-])c1cc(F)ccc1F | Is the following compound AMES mutagenic?
O=[N+]([O-])c1cc(F)ccc1F | Yes | single_pred_tox_ames | 215 |
CCC[NH+](CCC)CCc1cccc2c1CC(=O)N2 | Does the following compound block the hERG channel?
CCC[NH+](CCC)CCc1cccc2c1CC(=O)N2 | No | single_pred_tox_herg | 216 |
CN(C)CCN(C)C | Is the following compound AMES mutagenic?
CN(C)CCN(C)C | No | single_pred_tox_ames | 217 |
COC(=O)C1=CO[C@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COC(=O)C1=CO[C@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]12 | No | single_pred_adme_pgp | 218 |
Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 | Yes | single_pred_tox_dili | 219 |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | Does the following compound block the hERG channel?
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | No | single_pred_tox_herg | 220 |
O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(Cn3ccnc3)ccc2C1 | Does the following compound block the hERG channel?
O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(Cn3ccnc3)ccc2C1 | Yes | single_pred_tox_herg | 221 |
CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | Does the following compound cause drug-induced liver injury (DILI)?
CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | No | single_pred_tox_dili | 222 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1 | Does the following compound cause drug-induced liver injury (DILI)?
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1 | Yes | single_pred_tox_dili | 223 |
O=C(NC1CCN(Cc2cc3c(cc2Cl)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1 | Does the following compound block the hERG channel?
O=C(NC1CCN(Cc2cc3c(cc2Cl)OCO3)CC1)c1cc(=O)c2ccc(F)cc2o1 | Yes | single_pred_tox_herg | 224 |
C1=CC2CCCCC2c2ccccc21 | Is the following compound AMES mutagenic?
C1=CC2CCCCC2c2ccccc21 | Yes | single_pred_tox_ames | 225 |
CC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1 | Is the following compound AMES mutagenic?
CC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1 | Yes | single_pred_tox_ames | 226 |
O=c1n(-c2ccccc2)c(=O)n2n1CC[C@H]1/C(=N\OCc3ccccc3)[C@H]3O[C@@H]3[C@@H](O)[C@@H]12 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=c1n(-c2ccccc2)c(=O)n2n1CC[C@H]1/C(=N\OCc3ccccc3)[C@H]3O[C@@H]3[C@@H](O)[C@@H]12 | No | single_pred_adme_cyp2c19 | 227 |
Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3[C@@H](C)S2)CC1 | Does the following compound block the hERG channel?
Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3[C@@H](C)S2)CC1 | No | single_pred_tox_herg | 228 |
Cc1cccc(C)c1NC1=NCCCS1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Cc1cccc(C)c1NC1=NCCCS1 | No | single_pred_adme_pgp | 229 |
CC1=CC(=O)c2ccccc2C1=O | Is the following compound AMES mutagenic?
CC1=CC(=O)c2ccccc2C1=O | Yes | single_pred_tox_ames | 230 |
CSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)O[C@@H]1O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CSc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)O[C@@H]1O | No | single_pred_adme_cyp2c19 | 231 |
CC[C@@H](C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@H]21 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC[C@@H](C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H]3C[C@H](O)CC(=O)O3)[C@H]21 | Yes | single_pred_adme_pgp | 232 |
CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1 | Is the following compound AMES mutagenic?
CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1 | Yes | single_pred_tox_ames | 233 |
CC1(C)CC(C(=O)O)C(C)(C)N1O | Is the following compound AMES mutagenic?
CC1(C)CC(C(=O)O)C(C)(C)N1O | No | single_pred_tox_ames | 234 |
CCCC/C=C/C(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCCC/C=C/C(NC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 | No | single_pred_adme_cyp2c19 | 235 |
CCCS(=O)CCC[NH+](CC)C[C@@H](O)COc1ccc(C#N)cc1 | Does the following compound block the hERG channel?
CCCS(=O)CCC[NH+](CC)C[C@@H](O)COc1ccc(C#N)cc1 | Yes | single_pred_tox_herg | 236 |
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH2+]C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | Does the following compound block the hERG channel?
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH2+]C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | No | single_pred_tox_herg | 237 |
COCO[C@@H]1CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COCO[C@@H]1CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1 | Yes | single_pred_adme_pgp | 238 |
COc1cc(O)c2c(=O)c(OC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc(O)c2c(=O)c(OC)c(-c3ccc4c(c3)O[C@H](c3ccc(O)c(OC)c3)[C@@H](CO)O4)oc2c1 | Yes | single_pred_adme_pgp | 239 |
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 | 240 |
CC(C)(C)c1ccc(OC[C@H]2CO2)cc1 | Is the following compound AMES mutagenic?
CC(C)(C)c1ccc(OC[C@H]2CO2)cc1 | Yes | single_pred_tox_ames | 241 |
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O | No | single_pred_adme_cyp2c19 | 242 |
COc1ccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(CCC#N)c2=O)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(CCC#N)c2=O)cc1 | No | single_pred_adme_cyp2c19 | 243 |
CCOc1ccc(OCCOCCN2CCc3ccccc3C2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCOc1ccc(OCCOCCN2CCc3ccccc3C2)cc1 | Yes | single_pred_adme_cyp2c19 | 244 |
Cc1ccc(/C=C2\Sc3ccccc3C2=O)s1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(/C=C2\Sc3ccccc3C2=O)s1 | Yes | single_pred_adme_cyp2c19 | 245 |
C[N+](C)(C)CCNCCc1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1 | Is the following compound AMES mutagenic?
C[N+](C)(C)CCNCCc1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1 | Yes | single_pred_tox_ames | 246 |
COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1 | No | single_pred_tox_dili | 247 |
CCl | Is the following compound AMES mutagenic?
CCl | Yes | single_pred_tox_ames | 248 |
Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 | Does the following compound block the hERG channel?
Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1 | Yes | single_pred_tox_herg | 249 |
CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 | Yes | single_pred_adme_pgp | 250 |
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1 | Does the following compound cause drug-induced liver injury (DILI)?
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1 | Yes | single_pred_tox_dili | 251 |
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | Does the following compound cause drug-induced liver injury (DILI)?
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | No | single_pred_tox_dili | 252 |
CC(C)(C)n1ncc2c(=O)n(Cc3ccc(Cl)cc3Cl)cnc21 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(C)(C)n1ncc2c(=O)n(Cc3ccc(Cl)cc3Cl)cnc21 | Yes | single_pred_adme_cyp2c19 | 253 |
O=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1 | No | single_pred_adme_cyp2c19 | 254 |
ClCCOCCCl | Is the following compound AMES mutagenic?
ClCCOCCCl | Yes | single_pred_tox_ames | 255 |
Cc1ccc(C)c(NC(=O)C2CC3c4ccccc4C2c2ccccc23)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(C)c(NC(=O)C2CC3c4ccccc4C2c2ccccc23)c1 | Yes | single_pred_adme_cyp2c19 | 256 |
CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)OCC4(C)C3CCC21C | Is the following compound AMES mutagenic?
CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)OCC4(C)C3CCC21C | No | single_pred_tox_ames | 257 |
COc1ccc(C=NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(C=NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1 | No | single_pred_adme_cyp2c19 | 258 |
CC12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3cccnc3)C(=O)C12 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3cccnc3)C(=O)C12 | Yes | single_pred_adme_cyp2c19 | 259 |
NC1=NC(=O)C(c2ccccc2)O1 | Does the following compound cause drug-induced liver injury (DILI)?
NC1=NC(=O)C(c2ccccc2)O1 | Yes | single_pred_tox_dili | 260 |
COc1cccc(CCc2ccccc2OCCN2CCN(c3ccc(F)cc3)CC2)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc(CCc2ccccc2OCCN2CCN(c3ccc(F)cc3)CC2)c1 | Yes | single_pred_adme_pgp | 261 |
CCCCCCC[C@H]1OC(=O)CC[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCCCCCC[C@H]1OC(=O)CC[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C | Yes | single_pred_adme_pgp | 262 |
COc1cc2c(c(O)c1O)C(=O)c1c(O)cc(C)cc1C2=O | Is the following compound AMES mutagenic?
COc1cc2c(c(O)c1O)C(=O)c1c(O)cc(C)cc1C2=O | Yes | single_pred_tox_ames | 263 |
CCCn1nnc(NC(=O)Cc2ccccc2)n1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCCn1nnc(NC(=O)Cc2ccccc2)n1 | Yes | single_pred_adme_cyp2c19 | 264 |
O=C(O)c1cc(Cl)cc(Cl)c1 | Is the following compound AMES mutagenic?
O=C(O)c1cc(Cl)cc(Cl)c1 | No | single_pred_tox_ames | 265 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 | Yes | single_pred_adme_pgp | 266 |
O=c1c(-c2cccs2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=c1c(-c2cccs2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1 | No | single_pred_adme_cyp2c19 | 267 |
Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | Does the following compound block the hERG channel?
Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | No | single_pred_tox_herg | 268 |
CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | Does the following compound cause drug-induced liver injury (DILI)?
CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21 | No | single_pred_tox_dili | 269 |
OCc1cccc2c1-c1cccc3cccc-2c13 | Is the following compound AMES mutagenic?
OCc1cccc2c1-c1cccc3cccc-2c13 | No | single_pred_tox_ames | 270 |
CN[C@@H](C)Cc1ccccc1 | Is the following compound AMES mutagenic?
CN[C@@H](C)Cc1ccccc1 | No | single_pred_tox_ames | 271 |
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O | Does the following compound cause drug-induced liver injury (DILI)?
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O | Yes | single_pred_tox_dili | 272 |
Nc1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1 | Is the following compound AMES mutagenic?
Nc1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1 | Yes | single_pred_tox_ames | 273 |
O=S(=O)(Cc1ccccc1)N1C2c3ccccc3-c3ccccc3C21 | Is the following compound AMES mutagenic?
O=S(=O)(Cc1ccccc1)N1C2c3ccccc3-c3ccccc3C21 | Yes | single_pred_tox_ames | 274 |
CCc1ccc(OCC(=O)NC(=S)Nc2ccc(F)cc2)c(Br)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCc1ccc(OCC(=O)NC(=S)Nc2ccc(F)cc2)c(Br)c1 | Yes | single_pred_adme_cyp2c19 | 275 |
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | Does the following compound cause drug-induced liver injury (DILI)?
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 | Yes | single_pred_tox_dili | 276 |
O=C(CSC1=NCCN1)Nc1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(CSC1=NCCN1)Nc1ccccc1 | No | single_pred_adme_cyp2c19 | 277 |
CCNc1nc(Cl)nc(NC(C)C)n1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCNc1nc(Cl)nc(NC(C)C)n1 | No | single_pred_adme_pgp | 278 |
CC[NH+](CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 | Does the following compound block the hERG channel?
CC[NH+](CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 | Yes | single_pred_tox_herg | 279 |
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O | Is the following compound AMES mutagenic?
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O | No | single_pred_tox_ames | 280 |
COc1ccc2[nH]cc(CCN)c2c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc2[nH]cc(CCN)c2c1 | No | single_pred_adme_cyp2c19 | 281 |
COc1cccc(-c2cc(C(F)(F)F)nc(N3CCN(c4ccccc4)CC3)n2)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1cccc(-c2cc(C(F)(F)F)nc(N3CCN(c4ccccc4)CC3)n2)c1 | Yes | single_pred_adme_cyp2c19 | 282 |
O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 | Does the following compound block the hERG channel?
O=C([O-])CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 | No | single_pred_tox_herg | 283 |
c1ccc(Nc2ccc3ccccc3c2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
c1ccc(Nc2ccc3ccccc3c2)cc1 | No | single_pred_adme_pgp | 284 |
CN(CCC#N)c1ccc(N=Nc2ccc3ncsc3c2)cc1 | Is the following compound AMES mutagenic?
CN(CCC#N)c1ccc(N=Nc2ccc3ncsc3c2)cc1 | Yes | single_pred_tox_ames | 285 |
CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 | Is the following compound AMES mutagenic?
CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 | No | single_pred_tox_ames | 286 |
O=[N+]([O-])c1ccc(/C=C/c2cccc(Cl)c2)cc1 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1ccc(/C=C/c2cccc(Cl)c2)cc1 | Yes | single_pred_tox_ames | 287 |
C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C2 | Does the following compound block the hERG channel?
C[NH+]1[C@H]2CC[C@@H]1[C@@H](C(=O)[O-])[C@H](OC(=O)c1ccccc1)C2 | No | single_pred_tox_herg | 288 |
C[N+](C)(C)CC(O)CC(=O)[O-] | Does the following compound cause drug-induced liver injury (DILI)?
C[N+](C)(C)CC(O)CC(=O)[O-] | No | single_pred_tox_dili | 289 |
COCc1ccc(-n2cc(C3CC[NH+](CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 | Does the following compound block the hERG channel?
COCc1ccc(-n2cc(C3CC[NH+](CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 | Yes | single_pred_tox_herg | 290 |
CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)C(=O)C1 | Does the following compound block the hERG channel?
CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)C(=O)C1 | No | single_pred_tox_herg | 291 |
CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1 | Is the following compound AMES mutagenic?
CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1 | No | single_pred_tox_ames | 292 |
C=C1C/C(=C\C)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@]1(C)O)C23 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C=C1C/C(=C\C)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@]1(C)O)C23 | No | single_pred_adme_pgp | 293 |
COc1cc([C@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@@H](O)[C@@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc([C@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@@H](O)[C@@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | No | single_pred_adme_pgp | 294 |
COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2 | Yes | single_pred_adme_pgp | 295 |
N#CCCC#N | Is the following compound AMES mutagenic?
N#CCCC#N | No | single_pred_tox_ames | 296 |
CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)C(C)(C)OC(=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)C(C)(C)OC(=O)[C@H]1C | Yes | single_pred_adme_pgp | 297 |
Cc1ccc2c(c1)N(CCC(=O)NCC1CCCO1)C(=O)CO2 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc2c(c1)N(CCC(=O)NCC1CCCO1)C(=O)CO2 | No | single_pred_adme_cyp2c19 | 298 |
COC(=O)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)?
COC(=O)c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1 | Yes | single_pred_adme_pgp | 299 |
O=Cc1ccc2ccc3cccc4ccc1c2c34 | Is the following compound AMES mutagenic?
O=Cc1ccc2ccc3cccc4ccc1c2c34 | Yes | single_pred_tox_ames | 300 |
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