drug stringlengths 3 199 | prompt stringlengths 45 281 | solution stringclasses 2
values | problem_type stringclasses 5
values | index int64 1 1.8k |
|---|---|---|---|---|
[Li+] | Does the following compound cause drug-induced liver injury (DILI)?
[Li+] | No | single_pred_tox_dili | 301 |
O=C1C=CC(=O)c2c1ccc1c2ccc2ccccc21 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C1C=CC(=O)c2c1ccc1c2ccc2ccccc21 | Yes | single_pred_adme_cyp2c19 | 302 |
CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O | No | single_pred_adme_pgp | 303 |
Nc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(N)c1 | Is the following compound AMES mutagenic?
Nc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(N)c1 | Yes | single_pred_tox_ames | 304 |
Cl.c1ccc(-c2nc(NCCCn3ccnc3)c3oc4ccccc4c3n2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cl.c1ccc(-c2nc(NCCCn3ccnc3)c3oc4ccccc4c3n2)cc1 | Yes | single_pred_adme_cyp2c19 | 305 |
CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 | Does the following compound cause drug-induced liver injury (DILI)?
CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 | Yes | single_pred_tox_dili | 306 |
[NH3+]CCCC[C@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | Does the following compound block the hERG channel?
[NH3+]CCCC[C@H]([NH2+][C@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] | No | single_pred_tox_herg | 307 |
CN(CCc1ccccn1)c1ccc2c(c1)C(=O)c1ccccc1-2 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN(CCc1ccccn1)c1ccc2c(c1)C(=O)c1ccccc1-2 | Yes | single_pred_adme_cyp2c19 | 308 |
COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(C)c2=O)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(C)c2=O)cc1 | No | single_pred_adme_cyp2c19 | 309 |
CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21 | Is the following compound AMES mutagenic?
CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21 | Yes | single_pred_tox_ames | 310 |
O=P([O-])([O-])C(Sc1ccc(Cl)cc1)P(=O)([O-])[O-] | Does the following compound block the hERG channel?
O=P([O-])([O-])C(Sc1ccc(Cl)cc1)P(=O)([O-])[O-] | No | single_pred_tox_herg | 311 |
CN(C)Cc1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CN(C)Cc1ccccc1 | No | single_pred_adme_pgp | 312 |
NC1=[NH+]C[C@H]2c3ccccc3Cc3ccccc3N12 | Does the following compound block the hERG channel?
NC1=[NH+]C[C@H]2c3ccccc3Cc3ccccc3N12 | No | single_pred_tox_herg | 313 |
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | Does the following compound cause drug-induced liver injury (DILI)?
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | No | single_pred_tox_dili | 314 |
CCOCCOCCOCC | Is the following compound AMES mutagenic?
CCOCCOCCOCC | No | single_pred_tox_ames | 315 |
O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(CCc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1 | Yes | single_pred_adme_pgp | 316 |
Fc1cccc(F)c1C(Nc1nncs1)Nc1nncs1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Fc1cccc(F)c1C(Nc1nncs1)Nc1nncs1 | No | single_pred_adme_cyp2c19 | 317 |
NC(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O | Is the following compound AMES mutagenic?
NC(CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O | Yes | single_pred_tox_ames | 318 |
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 | 319 |
COc1cccc2c(=O)c3ccccc3n(CCCCN3CCN(CCO)CC3)c12 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc2c(=O)c3ccccc3n(CCCCN3CCN(CCO)CC3)c12 | Yes | single_pred_adme_pgp | 320 |
COc1cccc(CCc2ccccc2OCCCN2CCN(c3ccc(F)cc3)CC2)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc(CCc2ccccc2OCCCN2CCN(c3ccc(F)cc3)CC2)c1 | Yes | single_pred_adme_pgp | 321 |
COc1cc2c(cc1OC)CN(CCNC(=O)c1ccccc1NC(=O)c1cc3ccccc3cn1)CC2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc2c(cc1OC)CN(CCNC(=O)c1ccccc1NC(=O)c1cc3ccccc3cn1)CC2 | Yes | single_pred_adme_pgp | 322 |
CC(CCc1ccccc1)NC(=O)C(=O)NCCO | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(CCc1ccccc1)NC(=O)C(=O)NCCO | Yes | single_pred_adme_cyp2c19 | 323 |
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | Yes | single_pred_adme_pgp | 324 |
COc1cccc(CCc2ccccc2NCc2ccc(OC)c(OC)c2)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc(CCc2ccccc2NCc2ccc(OC)c(OC)c2)c1 | Yes | single_pred_adme_pgp | 325 |
c1ccc2c(c1)OCCOCCOCCOCCO2 | Is the following compound AMES mutagenic?
c1ccc2c(c1)OCCOCCOCCOCCO2 | No | single_pred_tox_ames | 326 |
CN1C(=O)OC(C)(C)C1=O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CN1C(=O)OC(C)(C)C1=O | No | single_pred_adme_pgp | 327 |
C=C1CC(=O)c2c(OC[C@@H](O)CN3CCCCC3)cccc21 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C=C1CC(=O)c2c(OC[C@@H](O)CN3CCCCC3)cccc21 | Yes | single_pred_adme_pgp | 328 |
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3 | Yes | single_pred_adme_pgp | 329 |
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | Does the following compound cause drug-induced liver injury (DILI)?
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | Yes | single_pred_tox_dili | 330 |
C=Cc1ccccc1 | Is the following compound AMES mutagenic?
C=Cc1ccccc1 | Yes | single_pred_tox_ames | 331 |
O=C(CSC1CC(=O)N(CC(c2ccccc2)c2ccccc2)C1=O)Nc1ccc(Cl)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(CSC1CC(=O)N(CC(c2ccccc2)c2ccccc2)C1=O)Nc1ccc(Cl)cc1 | Yes | single_pred_adme_cyp2c19 | 332 |
C[NH+]1[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 | Does the following compound block the hERG channel?
C[NH+]1[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2 | Yes | single_pred_tox_herg | 333 |
C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CCCC(C)C | Is the following compound AMES mutagenic?
C=C1CC[C@H](O)C/C1=C/C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)CCCC(C)C | No | single_pred_tox_ames | 334 |
COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC | No | single_pred_adme_pgp | 335 |
Cc1ccc(S(=O)(=O)O)cc1.NCOC(=O)Cc1ccc(Br)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(S(=O)(=O)O)cc1.NCOC(=O)Cc1ccc(Br)cc1 | No | single_pred_adme_cyp2c19 | 336 |
CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C | Does the following compound cause drug-induced liver injury (DILI)?
CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C | No | single_pred_tox_dili | 337 |
COC(=O)C1=CC[C@@H]2CC[C@@H]1[NH+]2C | Does the following compound block the hERG channel?
COC(=O)C1=CC[C@@H]2CC[C@@H]1[NH+]2C | No | single_pred_tox_herg | 338 |
CCC(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(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 | No | single_pred_tox_dili | 339 |
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | Does the following compound block the hERG channel?
CC(=O)Nc1nnc(S(N)(=O)=O)s1 | No | single_pred_tox_herg | 340 |
CC(C)c1cccc(C(C)C)c1O | Does the following compound cause drug-induced liver injury (DILI)?
CC(C)c1cccc(C(C)C)c1O | No | single_pred_tox_dili | 341 |
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | Does the following compound block the hERG channel?
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 | Yes | single_pred_tox_herg | 342 |
Nc1[nH]c(=O)ncc1F | Does the following compound cause drug-induced liver injury (DILI)?
Nc1[nH]c(=O)ncc1F | Yes | single_pred_tox_dili | 343 |
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 | 344 |
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 | 345 |
CN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1 | Is the following compound AMES mutagenic?
CN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1 | Yes | single_pred_tox_ames | 346 |
CN(C)c1nc2c3cccnc3ccc2n1C | Is the following compound AMES mutagenic?
CN(C)c1nc2c3cccnc3ccc2n1C | Yes | single_pred_tox_ames | 347 |
CCCC(C)(COC(N)=O)COC(=O)NC(C)C | Is the following compound AMES mutagenic?
CCCC(C)(COC(N)=O)COC(=O)NC(C)C | No | single_pred_tox_ames | 348 |
CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1cccc(N(CCCl)CCCl)c1)NC(=O)[C@@H](N)Cc1ccc(F)cc1 | Is the following compound AMES mutagenic?
CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1cccc(N(CCCl)CCCl)c1)NC(=O)[C@@H](N)Cc1ccc(F)cc1 | Yes | single_pred_tox_ames | 349 |
Cc1cc(N)ccc1NOS(=O)(=O)O | Is the following compound AMES mutagenic?
Cc1cc(N)ccc1NOS(=O)(=O)O | Yes | single_pred_tox_ames | 350 |
O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@H]34 | Does the following compound block the hERG channel?
O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@H]34 | No | single_pred_tox_herg | 351 |
CCOc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCOc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1 | Yes | single_pred_adme_cyp2c19 | 352 |
Cc1cc(NC(=O)c2nn(C)c(C)c2[N+](=O)[O-])no1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cc(NC(=O)c2nn(C)c(C)c2[N+](=O)[O-])no1 | No | single_pred_adme_cyp2c19 | 353 |
CC(C)(CO)C(O)C(=O)NCCCO | Does the following compound cause drug-induced liver injury (DILI)?
CC(C)(CO)C(O)C(=O)NCCCO | No | single_pred_tox_dili | 354 |
BrC(c1cccc2ccccc12)c1cccc2ccccc12 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
BrC(c1cccc2ccccc12)c1cccc2ccccc12 | Yes | single_pred_adme_cyp2c19 | 355 |
C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O | Does the following compound cause drug-induced liver injury (DILI)?
C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O | No | single_pred_tox_dili | 356 |
CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1 | Is the following compound AMES mutagenic?
CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1 | No | single_pred_tox_ames | 357 |
CC(C)Oc1cc([C@@H](C2=CN[C@@H](C(O)(C(F)(F)F)C(F)(F)F)S2)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(O)(C(F)(F)F)C(F)(F)F)S2)c2ccc[n+]([O-])c2)ccc1OC(F)F | Yes | single_pred_tox_herg | 358 |
CCN(CC)c1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCN(CC)c1ccccc1 | No | single_pred_adme_pgp | 359 |
O=C(NCc1ccccc1C(F)(F)F)C1CC(c2ccccc2[N+](=O)[O-])=NO1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(NCc1ccccc1C(F)(F)F)C1CC(c2ccccc2[N+](=O)[O-])=NO1 | Yes | single_pred_adme_cyp2c19 | 360 |
Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 | Does the following compound cause drug-induced liver injury (DILI)?
Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 | Yes | single_pred_tox_dili | 361 |
CCN(CC)CCOC(=O)[C@H](Cc1ccccc1)c1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCN(CC)CCOC(=O)[C@H](Cc1ccccc1)c1ccccc1 | No | single_pred_adme_pgp | 362 |
O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 | Yes | single_pred_tox_ames | 363 |
O=C1NCN(c2ccccc2)C12CC[NH+](CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2 | Does the following compound block the hERG channel?
O=C1NCN(c2ccccc2)C12CC[NH+](CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2 | Yes | single_pred_tox_herg | 364 |
CN(C)c1ccc(-c2nc(-c3ccc(/C=C/COCc4ccccc4)cc3)[nH]c2-c2ccc(N(C)C)cc2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CN(C)c1ccc(-c2nc(-c3ccc(/C=C/COCc4ccccc4)cc3)[nH]c2-c2ccc(N(C)C)cc2)cc1 | Yes | single_pred_adme_pgp | 365 |
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 | 366 |
O=C1c2ccccc2C(=O)c2c(O)cccc21 | Is the following compound AMES mutagenic?
O=C1c2ccccc2C(=O)c2c(O)cccc21 | Yes | single_pred_tox_ames | 367 |
C1CN(c2nc(N3CCOCC3)c3nc(N4CCOCC4)nc(N4CCOCC4)c3n2)CCO1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C1CN(c2nc(N3CCOCC3)c3nc(N4CCOCC4)nc(N4CCOCC4)c3n2)CCO1 | No | single_pred_adme_pgp | 368 |
CCCCN=NC(C)(C)OO | Is the following compound AMES mutagenic?
CCCCN=NC(C)(C)OO | Yes | single_pred_tox_ames | 369 |
C=C1C(CO)C(O)CC1n1cnc2c(=O)nc(N)[nH]c21 | Does the following compound cause drug-induced liver injury (DILI)?
C=C1C(CO)C(O)CC1n1cnc2c(=O)nc(N)[nH]c21 | Yes | single_pred_tox_dili | 370 |
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 | 371 |
C[C@@]12CCC(=O)C=C1CCC1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C[C@@]12CCC(=O)C=C1CCC1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 | Yes | single_pred_adme_pgp | 372 |
CSCCl | Is the following compound AMES mutagenic?
CSCCl | Yes | single_pred_tox_ames | 373 |
Nc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)C[NH+](Cc2ccccc2)C3)cc1 | Does the following compound block the hERG channel?
Nc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)C[NH+](Cc2ccccc2)C3)cc1 | Yes | single_pred_tox_herg | 374 |
C=CC(=O)OCC(CC)CCCC | Is the following compound AMES mutagenic?
C=CC(=O)OCC(CC)CCCC | No | single_pred_tox_ames | 375 |
CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@H](C)C[C@@H]([NH+](C)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)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@H](C)C[C@@H]([NH+](C)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 | 376 |
C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | Does the following compound block the hERG channel?
C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc21 | Yes | single_pred_tox_herg | 377 |
O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-] | Is the following compound AMES mutagenic?
O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-] | Yes | single_pred_tox_ames | 378 |
Cc1noc(C)c1-c1ccc2ncnc(NCc3cccnc3)c2c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1noc(C)c1-c1ccc2ncnc(NCc3cccnc3)c2c1 | Yes | single_pred_adme_cyp2c19 | 379 |
NCCSCCC(=O)O | Does the following compound block the hERG channel?
NCCSCCC(=O)O | No | single_pred_tox_herg | 380 |
CCOC(=O)C1(c2ccccc2)CCN(C)CC1 | Does the following compound block the hERG channel?
CCOC(=O)C1(c2ccccc2)CCN(C)CC1 | Yes | single_pred_tox_herg | 381 |
COn1c(SCc2cccc(Cl)c2)nc2ccccc2c1=O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COn1c(SCc2cccc(Cl)c2)nc2ccccc2c1=O | Yes | single_pred_adme_cyp2c19 | 382 |
O=[N+]([O-])c1ccc2c3c(ccc([N+](=O)[O-])c13)-c1ccccc1-2 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1ccc2c3c(ccc([N+](=O)[O-])c13)-c1ccccc1-2 | Yes | single_pred_tox_ames | 383 |
CC(Oc1ccc(Cl)cc1Cl)C(=O)/C=C/N(C)C | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(Oc1ccc(Cl)cc1Cl)C(=O)/C=C/N(C)C | Yes | single_pred_adme_cyp2c19 | 384 |
CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC(C)COC[C@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1 | Yes | single_pred_adme_pgp | 385 |
CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C | No | single_pred_adme_pgp | 386 |
CC(C)N(C[C@H](O)COc1ccccc1[C@H](O)CCc1ccccc1)C(C)C | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC(C)N(C[C@H](O)COc1ccccc1[C@H](O)CCc1ccccc1)C(C)C | Yes | single_pred_adme_pgp | 387 |
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H](C)C(=O)O | No | single_pred_adme_pgp | 388 |
COc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(CCC#N)c2=O)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(CCC#N)c2=O)cc1 | No | single_pred_adme_cyp2c19 | 389 |
OCC(Cl)CCl | Is the following compound AMES mutagenic?
OCC(Cl)CCl | Yes | single_pred_tox_ames | 390 |
OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 | Does the following compound cause drug-induced liver injury (DILI)?
OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1 | No | single_pred_tox_dili | 391 |
O=C(c1cccc(F)c1)N1CCC2(CCCN(Cc3nccs3)C2)CC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(c1cccc(F)c1)N1CCC2(CCCN(Cc3nccs3)C2)CC1 | No | single_pred_adme_cyp2c19 | 392 |
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 | 393 |
N[C@@H](C(=O)O)[C@@H](N)C(=O)O | Does the following compound block the hERG channel?
N[C@@H](C(=O)O)[C@@H](N)C(=O)O | No | single_pred_tox_herg | 394 |
CC(=O)C(Cl)Cl | Is the following compound AMES mutagenic?
CC(=O)C(Cl)Cl | Yes | single_pred_tox_ames | 395 |
Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c2c1 | Is the following compound AMES mutagenic?
Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c2c1 | Yes | single_pred_tox_ames | 396 |
O=C(O)c1ccccc1O | Does the following compound cause drug-induced liver injury (DILI)?
O=C(O)c1ccccc1O | No | single_pred_tox_dili | 397 |
CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 | Does the following compound block the hERG channel?
CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 | No | single_pred_tox_herg | 398 |
O=[N+]([O-])c1ccc2c([N+](=O)[O-])cc3ccccc3c2c1 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1ccc2c([N+](=O)[O-])cc3ccccc3c2c1 | Yes | single_pred_tox_ames | 399 |
N[C@H](Cc1nn[nH]n1)C(=O)O | Does the following compound block the hERG channel?
N[C@H](Cc1nn[nH]n1)C(=O)O | No | single_pred_tox_herg | 400 |
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