drug stringlengths 3 199 | prompt stringlengths 45 281 | solution stringclasses 2
values | problem_type stringclasses 5
values | index int64 1 1.8k |
|---|---|---|---|---|
Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(C3=CNC=CC3)[nH]c2c1 | Does the following compound block the hERG channel?
Fc1ccc2c([C@@H]3C[NH2+]CC[C@@H]3F)c(C3=CNC=CC3)[nH]c2c1 | Yes | single_pred_tox_herg | 401 |
CCC(C)NC(=O)C1CC(c2ccc(OC)cc2)=NO1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCC(C)NC(=O)C1CC(c2ccc(OC)cc2)=NO1 | Yes | single_pred_adme_cyp2c19 | 402 |
COc1ccc(/C=C(\C#N)C(N)=O)c(OC)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(/C=C(\C#N)C(N)=O)c(OC)c1 | No | single_pred_adme_cyp2c19 | 403 |
CC1(C)OC1COc1c2ccoc2cc2oc(=O)ccc12 | Is the following compound AMES mutagenic?
CC1(C)OC1COc1c2ccoc2cc2oc(=O)ccc12 | No | single_pred_tox_ames | 404 |
COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O | Does the following compound cause drug-induced liver injury (DILI)?
COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O | Yes | single_pred_tox_dili | 405 |
CCN(CC)c1ccc(N=Nc2cccnc2)cc1 | Is the following compound AMES mutagenic?
CCN(CC)c1ccc(N=Nc2cccnc2)cc1 | No | single_pred_tox_ames | 406 |
Cn1cnc(-c2ccccc2)c1N=O | Is the following compound AMES mutagenic?
Cn1cnc(-c2ccccc2)c1N=O | Yes | single_pred_tox_ames | 407 |
C/C=C(C(=C\C)\c1ccc(O)cc1)/c1ccc(O)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C/C=C(C(=C\C)\c1ccc(O)cc1)/c1ccc(O)cc1 | No | single_pred_adme_pgp | 408 |
NC(=O)N1c2ccccc2C=Cc2ccccc21 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
NC(=O)N1c2ccccc2C=Cc2ccccc21 | No | single_pred_adme_cyp2c19 | 409 |
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C)c(C)c3)cc1)CC2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C)c(C)c3)cc1)CC2 | Yes | single_pred_adme_pgp | 410 |
CC(C)CCOS(C)(=O)=O | Is the following compound AMES mutagenic?
CC(C)CCOS(C)(=O)=O | Yes | single_pred_tox_ames | 411 |
CO[C@@H]1C[C@H](O[C@H]2[C@H](C)C(=O)O[C@H](C)[C@H](C)[C@@H](O)[C@@H](C)C(=O)[C@]3(CO3)C[C@@H](C)[C@@H](O[C@H]3O[C@H](C)C[C@@H]([NH+](C)C)[C@@H]3O)[C@H]2C)O[C@H](C)[C@H]1O | Does the following compound block the hERG channel?
CO[C@@H]1C[C@H](O[C@H]2[C@H](C)C(=O)O[C@H](C)[C@H](C)[C@@H](O)[C@@H](C)C(=O)[C@]3(CO3)C[C@@H](C)[C@@H](O[C@H]3O[C@H](C)C[C@@H]([NH+](C)C)[C@@H]3O)[C@H]2C)O[C@H](C)[C@H]1O | No | single_pred_tox_herg | 412 |
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 | Does the following compound block the hERG channel?
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 | No | single_pred_tox_herg | 413 |
Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccccc2Cl)n(C)c1=O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccccc2Cl)n(C)c1=O | Yes | single_pred_adme_cyp2c19 | 414 |
NC(CCC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(=O)O | Is the following compound AMES mutagenic?
NC(CCC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(=O)O | Yes | single_pred_tox_ames | 415 |
c1cc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)ccc1C1=NCCN1 | Is the following compound AMES mutagenic?
c1cc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)ccc1C1=NCCN1 | No | single_pred_tox_ames | 416 |
CNCCc1ccccn1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CNCCc1ccccn1 | No | single_pred_adme_pgp | 417 |
C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1O | Yes | single_pred_adme_pgp | 418 |
CC(C)C(=O)NCCCc1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(C)C(=O)NCCCc1ccccc1 | Yes | single_pred_adme_cyp2c19 | 419 |
N#Cc1c2n(c3c(N4CCN(CCCc5ccccc5)CC4)ncnc13)CCCC2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
N#Cc1c2n(c3c(N4CCN(CCCc5ccccc5)CC4)ncnc13)CCCC2 | Yes | single_pred_adme_pgp | 420 |
CC(=O)NN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(=O)NN1C(=O)/C(=C\c2ccc(C)cc2)SC1=S | Yes | single_pred_adme_cyp2c19 | 421 |
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1 | No | single_pred_adme_pgp | 422 |
COc1ncc2ncc(=O)n(C)c2n1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ncc2ncc(=O)n(C)c2n1 | No | single_pred_adme_cyp2c19 | 423 |
O=C(O)c1cccnc1 | Does the following compound cause drug-induced liver injury (DILI)?
O=C(O)c1cccnc1 | Yes | single_pred_tox_dili | 424 |
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 | Does the following compound cause drug-induced liver injury (DILI)?
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 | Yes | single_pred_tox_dili | 425 |
CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12 | Does the following compound cause drug-induced liver injury (DILI)?
CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12 | Yes | single_pred_tox_dili | 426 |
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 | Does the following compound cause drug-induced liver injury (DILI)?
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3 | Yes | single_pred_tox_dili | 427 |
C[C@@]12CC3CC(N)(C1)C[C@@](C)(C3)C2 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
C[C@@]12CC3CC(N)(C1)C[C@@](C)(C3)C2 | No | single_pred_adme_cyp2c19 | 428 |
CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccc(OC)cc3)c2n1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccc(OC)cc3)c2n1 | No | single_pred_adme_cyp2c19 | 429 |
C[C@H]1CN(S(=O)(=O)c2cccc3cnccc23)CCN1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
C[C@H]1CN(S(=O)(=O)c2cccc3cnccc23)CCN1 | No | single_pred_adme_cyp2c19 | 430 |
COc1cc2c(cc1OC)CN(CCNC(=O)c1c(Cl)cccc1NC(=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)c1c(Cl)cccc1NC(=O)c1ccc(C(C)C)cc1)CC2 | Yes | single_pred_adme_pgp | 431 |
CCOCCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCOCCCn1cnc2c([nH]c3cc(OC)ccc32)c1=O | Yes | single_pred_adme_cyp2c19 | 432 |
COC(=O)[C@@H]1[C@@H](OC)[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]12 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COC(=O)[C@@H]1[C@@H](OC)[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]12 | Yes | single_pred_adme_pgp | 433 |
CCOc1ccc(NC(C)=O)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
CCOc1ccc(NC(C)=O)cc1 | Yes | single_pred_tox_dili | 434 |
COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | Does the following compound cause drug-induced liver injury (DILI)?
COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 | Yes | single_pred_tox_dili | 435 |
Cc1cc(Br)c(O)c2ncccc12 | Does the following compound cause drug-induced liver injury (DILI)?
Cc1cc(Br)c(O)c2ncccc12 | Yes | single_pred_tox_dili | 436 |
NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1 | Does the following compound cause drug-induced liver injury (DILI)?
NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1 | Yes | single_pred_tox_dili | 437 |
O=S(=O)(O)n1ccnc1.c1c[nH]cn1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=S(=O)(O)n1ccnc1.c1c[nH]cn1 | No | single_pred_adme_cyp2c19 | 438 |
C[N+](C)(C)CC(=O)[O-] | Does the following compound cause drug-induced liver injury (DILI)?
C[N+](C)(C)CC(=O)[O-] | No | single_pred_tox_dili | 439 |
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 | Does the following compound block the hERG channel?
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 | Yes | single_pred_tox_herg | 440 |
Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1c(F)cccc1Cl | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1c(F)cccc1Cl | Yes | single_pred_adme_cyp2c19 | 441 |
COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C | Does the following compound cause drug-induced liver injury (DILI)?
COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C | No | single_pred_tox_dili | 442 |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 | 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([N+](=O)[O-])c1 | Yes | single_pred_adme_pgp | 443 |
Clc1cccc(Cl)c1CSc1nnc(/C=C/c2ccccc2)o1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Clc1cccc(Cl)c1CSc1nnc(/C=C/c2ccccc2)o1 | Yes | single_pred_adme_cyp2c19 | 444 |
c1coc(CNc2ncnc3nc[nH]c23)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
c1coc(CNc2ncnc3nc[nH]c23)c1 | No | single_pred_adme_pgp | 445 |
CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)[nH]n12 | Does the following compound block the hERG channel?
CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)[nH]n12 | Yes | single_pred_tox_herg | 446 |
CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21 | Does the following compound cause drug-induced liver injury (DILI)?
CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21 | No | single_pred_tox_dili | 447 |
CCCN(CCC)C(=O)SCC | Is the following compound AMES mutagenic?
CCCN(CCC)C(=O)SCC | No | single_pred_tox_ames | 448 |
Cc1cccnc1NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cccnc1NC1(C(F)(F)F)N=C(c2ccccc2)NC1=O | Yes | single_pred_adme_cyp2c19 | 449 |
S=C1N(c2ccccc2)C(c2ccc(Cl)cc2)N2CCCN12 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
S=C1N(c2ccccc2)C(c2ccc(Cl)cc2)N2CCCN12 | Yes | single_pred_adme_cyp2c19 | 450 |
Cc1ccc2ccc3ccccc3c2c1C | Is the following compound AMES mutagenic?
Cc1ccc2ccc3ccccc3c2c1C | No | single_pred_tox_ames | 451 |
Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)no1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cc(NC(=O)CN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)no1 | No | single_pred_adme_cyp2c19 | 452 |
CC(C)NCCc1oc2ccccc2c1CCc1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC(C)NCCc1oc2ccccc2c1CCc1ccccc1 | Yes | single_pred_adme_pgp | 453 |
C[N@@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 | Does the following compound block the hERG channel?
C[N@@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 | No | single_pred_tox_herg | 454 |
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 | Does the following compound cause drug-induced liver injury (DILI)?
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 | Yes | single_pred_tox_dili | 455 |
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 | Yes | single_pred_tox_dili | 456 |
CCCCCCC(C)n1cc(C(C)=O)c(=O)[nH]c1=O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCCCCCC(C)n1cc(C(C)=O)c(=O)[nH]c1=O | Yes | single_pred_adme_cyp2c19 | 457 |
O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | Does the following compound block the hERG channel?
O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | Yes | single_pred_tox_herg | 458 |
COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 | No | single_pred_adme_pgp | 459 |
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | Yes | single_pred_adme_pgp | 460 |
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O | Does the following compound cause drug-induced liver injury (DILI)?
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O | No | single_pred_tox_dili | 461 |
COc1ccc(COc2ccccc2CCc2ccccc2)cc1OC | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc(COc2ccccc2CCc2ccccc2)cc1OC | Yes | single_pred_adme_pgp | 462 |
Clc1ccc2nsnc2c1NC1=[NH+]CCN1 | Does the following compound block the hERG channel?
Clc1ccc2nsnc2c1NC1=[NH+]CCN1 | No | single_pred_tox_herg | 463 |
CC(=O)C1(O)C=C(OC2CC(N)C(O)C(C)O2)c2c(c(O)c3c(O)c4ccccc4c(O)c3c2O)C1 | Is the following compound AMES mutagenic?
CC(=O)C1(O)C=C(OC2CC(N)C(O)C(C)O2)c2c(c(O)c3c(O)c4ccccc4c(O)c3c2O)C1 | Yes | single_pred_tox_ames | 464 |
COc1cccc(C(=O)N2N=C(c3cccc(OC)c3)CC2(O)C(F)(F)F)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1cccc(C(=O)N2N=C(c3cccc(OC)c3)CC2(O)C(F)(F)F)c1 | Yes | single_pred_adme_cyp2c19 | 465 |
CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC | Is the following compound AMES mutagenic?
CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC | No | single_pred_tox_ames | 466 |
Nc1ccc(S(N)(=O)=O)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
Nc1ccc(S(N)(=O)=O)cc1 | Yes | single_pred_tox_dili | 467 |
CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccc(C)cc3)n2)CCc2ccccc21 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccc(C)cc3)n2)CCc2ccccc21 | Yes | single_pred_adme_cyp2c19 | 468 |
CCCC[C@H]1C[C@@H]1[C@@H]1N(C(C)=O)[C@H](c2cccc(OC)c2)CC12CC2 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCCC[C@H]1C[C@@H]1[C@@H]1N(C(C)=O)[C@H](c2cccc(OC)c2)CC12CC2 | Yes | single_pred_adme_cyp2c19 | 469 |
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 | Does the following compound cause drug-induced liver injury (DILI)?
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2 | Yes | single_pred_tox_dili | 470 |
O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(SCc2ccccc2)s1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(Cn1cnc2ccccc2c1=O)Nc1nnc(SCc2ccccc2)s1 | Yes | single_pred_adme_cyp2c19 | 471 |
NCC(O)c1ccc(O)c(O)c1 | Does the following compound cause drug-induced liver injury (DILI)?
NCC(O)c1ccc(O)c(O)c1 | No | single_pred_tox_dili | 472 |
O=c1oc2cccc(O)c2cc1[C@@H]1CCc2ccccc2C1 | Is the following compound AMES mutagenic?
O=c1oc2cccc(O)c2cc1[C@@H]1CCc2ccccc2C1 | No | single_pred_tox_ames | 473 |
CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F | Does the following compound cause drug-induced liver injury (DILI)?
CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F | No | single_pred_tox_dili | 474 |
NCC1CCC(C(=O)O)CC1 | Does the following compound cause drug-induced liver injury (DILI)?
NCC1CCC(C(=O)O)CC1 | No | single_pred_tox_dili | 475 |
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)C23 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)C23 | No | single_pred_adme_pgp | 476 |
COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2 | Yes | single_pred_adme_pgp | 477 |
CC(/C=C(\C#N)c1ccc(Cl)c(Cl)c1)C(c1ccccc1)C(C#N)c1ccc(Cl)c(Cl)c1 | Is the following compound AMES mutagenic?
CC(/C=C(\C#N)c1ccc(Cl)c(Cl)c1)C(c1ccccc1)C(C#N)c1ccc(Cl)c(Cl)c1 | Yes | single_pred_tox_ames | 478 |
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)([O-])=NC(=O)NC2CCCCC2)cc1 | Does the following compound block the hERG channel?
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)([O-])=NC(=O)NC2CCCCC2)cc1 | No | single_pred_tox_herg | 479 |
CC(C)NCC(O)c1ccc(O)c(O)c1 | Does the following compound cause drug-induced liver injury (DILI)?
CC(C)NCC(O)c1ccc(O)c(O)c1 | No | single_pred_tox_dili | 480 |
CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 | No | single_pred_tox_dili | 481 |
Nc1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1O | Is the following compound AMES mutagenic?
Nc1cc([N+](=O)[O-])cc(S(=O)(=O)O)c1O | No | single_pred_tox_ames | 482 |
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | Does the following compound cause drug-induced liver injury (DILI)?
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | Yes | single_pred_tox_dili | 483 |
Cc1cc(=O)oc2cc(O)ccc12 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cc(=O)oc2cc(O)ccc12 | No | single_pred_adme_cyp2c19 | 484 |
NC(CO)(CO)CO | Does the following compound cause drug-induced liver injury (DILI)?
NC(CO)(CO)CO | No | single_pred_tox_dili | 485 |
O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(Cl)cc23)CC1 | Does the following compound block the hERG channel?
O=C1NCCN1CCN1CCC(c2cn(-c3ccccc3)c3ccc(Cl)cc23)CC1 | Yes | single_pred_tox_herg | 486 |
O=C([O-])C1=C[N+](C2CC2)=C2C=C(N3CC[NH2+]CC3)C(F)=C[C@H]2C1=O | Does the following compound block the hERG channel?
O=C([O-])C1=C[N+](C2CC2)=C2C=C(N3CC[NH2+]CC3)C(F)=C[C@H]2C1=O | No | single_pred_tox_herg | 487 |
CC(=O)O.COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@H](C)N[C@@H]4C)cc(-c3cc(-c4c(O)cc(O)c5c4C[C@H](C)N[C@@H]5C)c4cc(C)cc(OC)c4c3O)c(O)c12 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(=O)O.COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@H](C)N[C@@H]4C)cc(-c3cc(-c4c(O)cc(O)c5c4C[C@H](C)N[C@@H]5C)c4cc(C)cc(OC)c4c3O)c(O)c12 | No | single_pred_adme_cyp2c19 | 488 |
N#Cc1nc(COc2ccccc2Cl)oc1NCc1ccco1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
N#Cc1nc(COc2ccccc2Cl)oc1NCc1ccco1 | Yes | single_pred_adme_cyp2c19 | 489 |
Nc1ccc2ncccc2c1 | Is the following compound AMES mutagenic?
Nc1ccc2ncccc2c1 | No | single_pred_tox_ames | 490 |
CC(=O)Nc1cccc(O)c1 | Does the following compound cause drug-induced liver injury (DILI)?
CC(=O)Nc1cccc(O)c1 | No | single_pred_tox_dili | 491 |
NC(C(=O)O)C1CC(Cl)=NO1 | Does the following compound cause drug-induced liver injury (DILI)?
NC(C(=O)O)C1CC(Cl)=NO1 | No | single_pred_tox_dili | 492 |
COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12 | Yes | single_pred_adme_pgp | 493 |
Oc1ccc(Cl)cc1C=Nc1cnc2ccccc2c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Oc1ccc(Cl)cc1C=Nc1cnc2ccccc2c1 | No | single_pred_adme_cyp2c19 | 494 |
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(C(=O)c3cccnc3N)C2=O)cc1 | Does the following compound block the hERG channel?
N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(C(=O)c3cccnc3N)C2=O)cc1 | No | single_pred_tox_herg | 495 |
O=C1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5 | No | single_pred_adme_pgp | 496 |
Oc1ccc2ccc3c4ccccc4cc4ccc1c2c43 | Is the following compound AMES mutagenic?
Oc1ccc2ccc3c4ccccc4cc4ccc1c2c43 | Yes | single_pred_tox_ames | 497 |
O=C(NCc1ccccc1)C(Cl)c1ccccc1 | Is the following compound AMES mutagenic?
O=C(NCc1ccccc1)C(Cl)c1ccccc1 | Yes | single_pred_tox_ames | 498 |
COc1ccc(CCN)cc1OC | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc(CCN)cc1OC | No | single_pred_adme_pgp | 499 |
CC(C)n1c(/C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21 | Does the following compound block the hERG channel?
CC(C)n1c(/C=C\[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21 | No | single_pred_tox_herg | 500 |
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