drug stringlengths 3 199 | prompt stringlengths 45 281 | solution stringclasses 2
values | problem_type stringclasses 5
values | index int64 1 1.8k |
|---|---|---|---|---|
CC(=O)OCC[N+](C)(C)C | Does the following compound cause drug-induced liver injury (DILI)?
CC(=O)OCC[N+](C)(C)C | No | single_pred_tox_dili | 501 |
CN(C)c1ncc2ncc(=O)n(CCC#N)c2n1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN(C)c1ncc2ncc(=O)n(CCC#N)c2n1 | No | single_pred_adme_cyp2c19 | 502 |
CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl | Is the following compound AMES mutagenic?
CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl | No | single_pred_tox_ames | 503 |
CCN1C[C@]2(C)CC[C@@H](O)[C@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@@H]6O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCN1C[C@]2(C)CC[C@@H](O)[C@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@H]23)[C@@H]14)[C@H]5[C@@H]6O | No | single_pred_adme_pgp | 504 |
O=C(O)CSc1n[nH]c(=O)[nH]c1=O | Does the following compound block the hERG channel?
O=C(O)CSc1n[nH]c(=O)[nH]c1=O | No | single_pred_tox_herg | 505 |
CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1.CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2 | Does the following compound block the hERG channel?
CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1.CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN([C@@H]3CCc4cc(C#N)ccc4C3)CC1)O2 | Yes | single_pred_tox_herg | 506 |
COc1cc2c(cc1OC)CN(CCNC(=O)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1)CC2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc2c(cc1OC)CN(CCNC(=O)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1)CC2 | Yes | single_pred_adme_pgp | 507 |
CC(=O)Nc1nc2c3cccnc3cc(C)c2n1C | Is the following compound AMES mutagenic?
CC(=O)Nc1nc2c3cccnc3cc(C)c2n1C | Yes | single_pred_tox_ames | 508 |
OCC1OC(n2cnc3c2NC=NCC3O)CC1O | Does the following compound cause drug-induced liver injury (DILI)?
OCC1OC(n2cnc3c2NC=NCC3O)CC1O | Yes | single_pred_tox_dili | 509 |
COc1ccc2c(c1)OC[C@H]1[C@@H]2C2=C(OC1(C)C)C1=C(C(=O)C2=O)[C@H]2c3ccc(OC)cc3OC[C@H]2C(C)(C)O1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc2c(c1)OC[C@H]1[C@@H]2C2=C(OC1(C)C)C1=C(C(=O)C2=O)[C@H]2c3ccc(OC)cc3OC[C@H]2C(C)(C)O1 | Yes | single_pred_adme_pgp | 510 |
COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5cc(F)ccc45)c3C[C@H]2CN1C(=O)c1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5cc(F)ccc45)c3C[C@H]2CN1C(=O)c1ccccc1 | Yes | single_pred_adme_cyp2c19 | 511 |
CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2 | No | single_pred_adme_pgp | 512 |
O=[N+]([O-])c1cccc2c1cc([N+](=O)[O-])c1cccc([N+](=O)[O-])c12 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1cccc2c1cc([N+](=O)[O-])c1cccc([N+](=O)[O-])c12 | Yes | single_pred_tox_ames | 513 |
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(C(=O)c3cccnc3[O-])C2=O)cc1 | Does the following compound block the hERG channel?
N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(C(=O)c3cccnc3[O-])C2=O)cc1 | No | single_pred_tox_herg | 514 |
CN(C)CCC(c1ccc(Br)cc1)c1ccccn1 | Does the following compound cause drug-induced liver injury (DILI)?
CN(C)CCC(c1ccc(Br)cc1)c1ccccn1 | No | single_pred_tox_dili | 515 |
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 | Does the following compound cause drug-induced liver injury (DILI)?
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 | No | single_pred_tox_dili | 516 |
CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C | Does the following compound cause drug-induced liver injury (DILI)?
CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C | No | single_pred_tox_dili | 517 |
O=C(Cn1ccnc1[N+](=O)[O-])NCCO | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(Cn1ccnc1[N+](=O)[O-])NCCO | No | single_pred_adme_pgp | 518 |
CC(C[N+](C)(C)C)OC(N)=O | Does the following compound cause drug-induced liver injury (DILI)?
CC(C[N+](C)(C)C)OC(N)=O | No | single_pred_tox_dili | 519 |
N#Cc1ccc(Cn2cncc2C[NH+](CCCc2ccccc2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 | Does the following compound block the hERG channel?
N#Cc1ccc(Cn2cncc2C[NH+](CCCc2ccccc2)[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1 | Yes | single_pred_tox_herg | 520 |
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I | Is the following compound AMES mutagenic?
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I | No | single_pred_tox_ames | 521 |
NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 | Does the following compound block the hERG channel?
NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1 | Yes | single_pred_tox_herg | 522 |
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12 | Does the following compound cause drug-induced liver injury (DILI)?
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12 | Yes | single_pred_tox_dili | 523 |
O[C@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@H]3[C@H](c4ccccc42)C3(F)F)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O[C@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3[C@H]3[C@H](c4ccccc42)C3(F)F)CC1 | Yes | single_pred_adme_pgp | 524 |
Cc1ccc(C(=O)O[C@H]2[C@H](C)Nc3ccccc3[C@@H]2N2CCCC2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Cc1ccc(C(=O)O[C@H]2[C@H](C)Nc3ccccc3[C@@H]2N2CCCC2)cc1 | Yes | single_pred_adme_pgp | 525 |
O=C(O)C1(Nc2ccc(Cl)cc2)CCCC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(O)C1(Nc2ccc(Cl)cc2)CCCC1 | No | single_pred_adme_cyp2c19 | 526 |
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 | Does the following compound block the hERG channel?
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 | No | single_pred_tox_herg | 527 |
CN(C)C(=O)c1ccc(-c2cncnc2NCCc2cnc[nH]2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN(C)C(=O)c1ccc(-c2cncnc2NCCc2cnc[nH]2)cc1 | Yes | single_pred_adme_cyp2c19 | 528 |
COc1cccc(CCc2ccccc2OCCCCCN2CCN(c3ncccn3)CC2)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc(CCc2ccccc2OCCCCCN2CCN(c3ncccn3)CC2)c1 | Yes | single_pred_adme_pgp | 529 |
O=C(CCc1ccccc1)c1ccccc1OCCCCN1CCN(c2ccc(F)cc2)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(CCc1ccccc1)c1ccccc1OCCCCN1CCN(c2ccc(F)cc2)CC1 | Yes | single_pred_adme_pgp | 530 |
CCOC(=O)c1ccccc1OCc1cc(/C=N/n2cnnc2)ccc1OC | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCOC(=O)c1ccccc1OCc1cc(/C=N/n2cnnc2)ccc1OC | Yes | single_pred_adme_cyp2c19 | 531 |
N[C@@H]1C[C@H]1c1ccccc1 | Is the following compound AMES mutagenic?
N[C@@H]1C[C@H]1c1ccccc1 | No | single_pred_tox_ames | 532 |
NC(=O)c1ccccc1 | Is the following compound AMES mutagenic?
NC(=O)c1ccccc1 | No | single_pred_tox_ames | 533 |
O=[N+]([O-])c1ccccc1SSC(F)=C(Cl)Cl | Is the following compound AMES mutagenic?
O=[N+]([O-])c1ccccc1SSC(F)=C(Cl)Cl | Yes | single_pred_tox_ames | 534 |
Cc1ccc(Oc2ncc(CN3CCOCC3)s2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(Oc2ncc(CN3CCOCC3)s2)cc1 | Yes | single_pred_adme_cyp2c19 | 535 |
O=[N+]([O-])c1ccc2c(c1)C(O)c1ccccc1-2 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1ccc2c(c1)C(O)c1ccccc1-2 | Yes | single_pred_tox_ames | 536 |
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC | No | single_pred_adme_pgp | 537 |
O=S(=O)(O)O | Is the following compound AMES mutagenic?
O=S(=O)(O)O | No | single_pred_tox_ames | 538 |
C[C@H](CN1c2ccccc2Sc2ccc(C#N)cc21)C[NH+](C)C | Does the following compound block the hERG channel?
C[C@H](CN1c2ccccc2Sc2ccc(C#N)cc21)C[NH+](C)C | Yes | single_pred_tox_herg | 539 |
O=C(CCc1ccccc1)c1ccc(OC[C@H](O)CN2CCCCC2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(CCc1ccccc1)c1ccc(OC[C@H](O)CN2CCCCC2)cc1 | Yes | single_pred_adme_pgp | 540 |
CNCC(C)(C)c1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CNCC(C)(C)c1ccccc1 | No | single_pred_adme_pgp | 541 |
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | Does the following compound cause drug-induced liver injury (DILI)?
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O | Yes | single_pred_tox_dili | 542 |
CCN(CC)CCNC(=O)COc1ccc(OC)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCN(CC)CCNC(=O)COc1ccc(OC)cc1 | No | single_pred_adme_pgp | 543 |
CC[C@H](C1=C([C@H](CC)c2ccccc2)OCCCN2CCN(CCCO1)CC2)c1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CC[C@H](C1=C([C@H](CC)c2ccccc2)OCCCN2CCN(CCCO1)CC2)c1ccccc1 | No | single_pred_adme_pgp | 544 |
Cc1cc(C)cc([N+](=O)[O-])c1 | Is the following compound AMES mutagenic?
Cc1cc(C)cc([N+](=O)[O-])c1 | Yes | single_pred_tox_ames | 545 |
CCOC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCOC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 | Yes | single_pred_adme_cyp2c19 | 546 |
O=C(O)CCCCCCCBr | Is the following compound AMES mutagenic?
O=C(O)CCCCCCCBr | Yes | single_pred_tox_ames | 547 |
COc1ccc([C@@](C#N)(CCCN)C(C)C)cc1OC | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc([C@@](C#N)(CCCN)C(C)C)cc1OC | No | single_pred_adme_pgp | 548 |
C1=COc2c(c3ccccc3c3cc4ccccc4cc23)C=C1 | Is the following compound AMES mutagenic?
C1=COc2c(c3ccccc3c3cc4ccccc4cc23)C=C1 | Yes | single_pred_tox_ames | 549 |
O=C1C=CC2=[N+]([O-])C(c3ccccc3)(c3ccccc3)/C(=N/c3ccccc3)C2=C1 | Is the following compound AMES mutagenic?
O=C1C=CC2=[N+]([O-])C(c3ccccc3)(c3ccccc3)/C(=N/c3ccccc3)C2=C1 | No | single_pred_tox_ames | 550 |
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 | Yes | single_pred_adme_pgp | 551 |
CN(C)c1ccc(N=Nc2ccccc2CO)cc1 | Is the following compound AMES mutagenic?
CN(C)c1ccc(N=Nc2ccccc2CO)cc1 | Yes | single_pred_tox_ames | 552 |
C[C@@H](O)COC[C@@H](C)O | Is the following compound AMES mutagenic?
C[C@@H](O)COC[C@@H](C)O | No | single_pred_tox_ames | 553 |
O[C@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(Cl)Cl)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O[C@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(Cl)Cl)CC1 | Yes | single_pred_adme_pgp | 554 |
N[C@@H](Cc1ccccc1)P(=O)(O)O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
N[C@@H](Cc1ccccc1)P(=O)(O)O | No | single_pred_adme_cyp2c19 | 555 |
Cc1ccc(C)c(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(C)c(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1 | No | single_pred_adme_cyp2c19 | 556 |
COc1cccc2c(=O)c3ccccc3n(CCCN3CCOCC3)c12 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc2c(=O)c3ccccc3n(CCCN3CCOCC3)c12 | Yes | single_pred_adme_pgp | 557 |
CC(=O)Nc1ccc(C(=O)CCl)cc1 | Is the following compound AMES mutagenic?
CC(=O)Nc1ccc(C(=O)CCl)cc1 | Yes | single_pred_tox_ames | 558 |
O=[N+]([O-])c1ccc2ncccc2c1 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1ccc2ncccc2c1 | Yes | single_pred_tox_ames | 559 |
COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc2c(c1)OCO2 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc2c(c1)OCO2 | No | single_pred_adme_cyp2c19 | 560 |
NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 | Is the following compound AMES mutagenic?
NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 | Yes | single_pred_tox_ames | 561 |
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl | Is the following compound AMES mutagenic?
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl | No | single_pred_tox_ames | 562 |
COP(=O)(OC)[C@H](O)C(Cl)(Cl)Cl | Is the following compound AMES mutagenic?
COP(=O)(OC)[C@H](O)C(Cl)(Cl)Cl | Yes | single_pred_tox_ames | 563 |
O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(O)(c2ccccc2)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(O)(c2ccccc2)CC1 | Yes | single_pred_adme_pgp | 564 |
O=C1C(=O)C(c2ccccc2)Oc2cc(O)cc(O)c21 | Is the following compound AMES mutagenic?
O=C1C(=O)C(c2ccccc2)Oc2cc(O)cc(O)c21 | No | single_pred_tox_ames | 565 |
CNCCCN1c2ccccc2CCc2ccccc21 | Does the following compound cause drug-induced liver injury (DILI)?
CNCCCN1c2ccccc2CCc2ccccc21 | No | single_pred_tox_dili | 566 |
Cc1nnc(SCc2ccc(F)cc2Cl)s1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1nnc(SCc2ccc(F)cc2Cl)s1 | Yes | single_pred_adme_cyp2c19 | 567 |
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | Does the following compound cause drug-induced liver injury (DILI)?
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F | Yes | single_pred_tox_dili | 568 |
Cc1ccc(-c2noc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(-c2noc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 | Yes | single_pred_adme_cyp2c19 | 569 |
CCCCCCC[C@@H]1CC(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)[C@H](OCOC)CC(=O)O1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCCCCCC[C@@H]1CC(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)[C@H](OCOC)CC(=O)O1 | Yes | single_pred_adme_pgp | 570 |
CN1CCN(c2ncc3ncc(=O)n(C[C@H]4CCCO4)c3n2)CC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN1CCN(c2ncc3ncc(=O)n(C[C@H]4CCCO4)c3n2)CC1 | No | single_pred_adme_cyp2c19 | 571 |
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O | Does the following compound cause drug-induced liver injury (DILI)?
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O | Yes | single_pred_tox_dili | 572 |
COc1ccc(-c2nc3cncnc3n(-c3ccccc3)c2=O)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(-c2nc3cncnc3n(-c3ccccc3)c2=O)cc1 | No | single_pred_adme_cyp2c19 | 573 |
COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1 | Is the following compound AMES mutagenic?
COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1 | No | single_pred_tox_ames | 574 |
NCCNC(=S)S | Does the following compound block the hERG channel?
NCCNC(=S)S | No | single_pred_tox_herg | 575 |
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | Yes | single_pred_tox_dili | 576 |
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl | Is the following compound AMES mutagenic?
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl | No | single_pred_tox_ames | 577 |
C[C@@H]1O[C@H]1P(=O)([O-])[O-].[Na+].[Na+] | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
C[C@@H]1O[C@H]1P(=O)([O-])[O-].[Na+].[Na+] | No | single_pred_adme_cyp2c19 | 578 |
CC[C@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)[NH+](C)C | Does the following compound block the hERG channel?
CC[C@](COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)[NH+](C)C | No | single_pred_tox_herg | 579 |
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 | Does the following compound block the hERG channel?
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 | Yes | single_pred_tox_herg | 580 |
O=[N+]([O-])c1cccc(Cl)c1 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1cccc(Cl)c1 | No | single_pred_tox_ames | 581 |
Brc1ccccc1 | Is the following compound AMES mutagenic?
Brc1ccccc1 | No | single_pred_tox_ames | 582 |
CCN(CCO[N+](=O)[O-])[N+](=O)[O-] | Is the following compound AMES mutagenic?
CCN(CCO[N+](=O)[O-])[N+](=O)[O-] | Yes | single_pred_tox_ames | 583 |
Cc1ncc(CO)c(CO)c1O | Does the following compound cause drug-induced liver injury (DILI)?
Cc1ncc(CO)c(CO)c1O | No | single_pred_tox_dili | 584 |
NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12 | Does the following compound cause drug-induced liver injury (DILI)?
NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12 | Yes | single_pred_tox_dili | 585 |
COC(=O)c1ccc(NC[C@@H](O)COc2ccccc2C(=O)CCc2ccccc2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COC(=O)c1ccc(NC[C@@H](O)COc2ccccc2C(=O)CCc2ccccc2)cc1 | Yes | single_pred_adme_pgp | 586 |
CCN(N=O)C(=N)N[N+](=O)[O-] | Is the following compound AMES mutagenic?
CCN(N=O)C(=N)N[N+](=O)[O-] | Yes | single_pred_tox_ames | 587 |
CC(C)[NH2+]CC(O)COc1cccc2ccccc12 | Does the following compound block the hERG channel?
CC(C)[NH2+]CC(O)COc1cccc2ccccc12 | Yes | single_pred_tox_herg | 588 |
Cc1cccc(NC(=O)CCSc2nc(C)cc(C)n2)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cccc(NC(=O)CCSc2nc(C)cc(C)n2)c1 | Yes | single_pred_adme_cyp2c19 | 589 |
Cc1ccc(O)c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 | Does the following compound block the hERG channel?
Cc1ccc(O)c([C@@H](CCN(C(C)C)C(C)C)c2ccccc2)c1 | Yes | single_pred_tox_herg | 590 |
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1 | No | single_pred_tox_dili | 591 |
CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCCNC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1 | Yes | single_pred_adme_pgp | 592 |
C[C@@H](O)CN | Is the following compound AMES mutagenic?
C[C@@H](O)CN | Yes | single_pred_tox_ames | 593 |
O=C(CCS(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(CCS(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1 | Yes | single_pred_adme_cyp2c19 | 594 |
ClCc1ccccc1 | Is the following compound AMES mutagenic?
ClCc1ccccc1 | Yes | single_pred_tox_ames | 595 |
CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)o2)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)o2)cc1 | Yes | single_pred_tox_dili | 596 |
NC(Cc1ccc(O)c(O)c1)C(=O)O | Does the following compound cause drug-induced liver injury (DILI)?
NC(Cc1ccc(O)c(O)c1)C(=O)O | No | single_pred_tox_dili | 597 |
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC | Does the following compound cause drug-induced liver injury (DILI)?
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC | No | single_pred_tox_dili | 598 |
O=C1NC[C@@H](c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2 | Does the following compound block the hERG channel?
O=C1NC[C@@H](c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2 | Yes | single_pred_tox_herg | 599 |
CC(C)CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(C)CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 | Yes | single_pred_adme_cyp2c19 | 600 |
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