drug stringlengths 3 199 | prompt stringlengths 45 281 | solution stringclasses 2
values | problem_type stringclasses 5
values | index int64 1 1.8k |
|---|---|---|---|---|
O=[N+]([O-])c1ccc2c(c1)Oc1cc(Cl)c(Cl)cc1O2 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1ccc2c(c1)Oc1cc(Cl)c(Cl)cc1O2 | Yes | single_pred_tox_ames | 601 |
N#Cc1c(Cl)cccc1Cl | Is the following compound AMES mutagenic?
N#Cc1c(Cl)cccc1Cl | No | single_pred_tox_ames | 602 |
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](N(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](N(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 | 603 |
COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 | Does the following compound block the hERG channel?
COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3 | Yes | single_pred_tox_herg | 604 |
NC12CC3CC(CC(C3)C1)C2 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
NC12CC3CC(CC(C3)C1)C2 | No | single_pred_adme_cyp2c19 | 605 |
O=[N+]([O-])c1cc2c([nH]c3ccccc32)c([N+](=O)[O-])c1O | Is the following compound AMES mutagenic?
O=[N+]([O-])c1cc2c([nH]c3ccccc32)c([N+](=O)[O-])c1O | Yes | single_pred_tox_ames | 606 |
Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12 | No | single_pred_adme_pgp | 607 |
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1 | Does the following compound cause drug-induced liver injury (DILI)?
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1 | Yes | single_pred_tox_dili | 608 |
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OC(=O)CCC(=O)O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OC(=O)CCC(=O)O)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 | No | single_pred_adme_pgp | 609 |
COc1cccc(CCc2ccccc2OCc2ccc(OC)c(OC)c2)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc(CCc2ccccc2OCc2ccc(OC)c(OC)c2)c1 | Yes | single_pred_adme_pgp | 610 |
NNCCc1ccccc1 | Does the following compound cause drug-induced liver injury (DILI)?
NNCCc1ccccc1 | No | single_pred_tox_dili | 611 |
C=C(C)C(=O)OC[C@H](Br)CBr | Is the following compound AMES mutagenic?
C=C(C)C(=O)OC[C@H](Br)CBr | Yes | single_pred_tox_ames | 612 |
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1 | Yes | single_pred_adme_pgp | 613 |
C#CCN(C)C(C)Cc1ccccc1 | Does the following compound cause drug-induced liver injury (DILI)?
C#CCN(C)C(C)Cc1ccccc1 | No | single_pred_tox_dili | 614 |
NC(=O)c1cnccn1 | Does the following compound cause drug-induced liver injury (DILI)?
NC(=O)c1cnccn1 | Yes | single_pred_tox_dili | 615 |
O=[N+]([O-])c1ccc(COc2ccccc2)cc1 | Is the following compound AMES mutagenic?
O=[N+]([O-])c1ccc(COc2ccccc2)cc1 | No | single_pred_tox_ames | 616 |
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | Yes | single_pred_tox_dili | 617 |
COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC | Does the following compound cause drug-induced liver injury (DILI)?
COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC | No | single_pred_tox_dili | 618 |
[Cl-].[Na+] | Does the following compound cause drug-induced liver injury (DILI)?
[Cl-].[Na+] | No | single_pred_tox_dili | 619 |
CN(C)c1ccc(-c2nc(-c3ccc(/C=C/C#N)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/C#N)cc3)[nH]c2-c2ccc(N(C)C)cc2)cc1 | Yes | single_pred_adme_pgp | 620 |
COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12 | Does the following compound block the hERG channel?
COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12 | Yes | single_pred_tox_herg | 621 |
C[N+]1([O-])CC=C(c2ccccc2)CC1 | Is the following compound AMES mutagenic?
C[N+]1([O-])CC=C(c2ccccc2)CC1 | No | single_pred_tox_ames | 622 |
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1OC | No | single_pred_adme_pgp | 623 |
COc1cc(/C=C/C(=O)N2CCN(CC(=O)O)CC2)cc(OC)c1OC | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc(/C=C/C(=O)N2CCN(CC(=O)O)CC2)cc(OC)c1OC | No | single_pred_adme_pgp | 624 |
CS(=O)(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CS(=O)(=O)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 | Yes | single_pred_adme_cyp2c19 | 625 |
C[C@@H](O)CN(C)N=O | Is the following compound AMES mutagenic?
C[C@@H](O)CN(C)N=O | Yes | single_pred_tox_ames | 626 |
C=C(CC1(C(C)NP(=O)(c2ccccc2)c2ccccc2)CC1)c1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
C=C(CC1(C(C)NP(=O)(c2ccccc2)c2ccccc2)CC1)c1ccccc1 | Yes | single_pred_adme_cyp2c19 | 627 |
NCCCC(O)(P(=O)(O)O)P(=O)(O)O | Does the following compound cause drug-induced liver injury (DILI)?
NCCCC(O)(P(=O)(O)O)P(=O)(O)O | No | single_pred_tox_dili | 628 |
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1 | No | single_pred_tox_dili | 629 |
O=C(O)CI | Is the following compound AMES mutagenic?
O=C(O)CI | Yes | single_pred_tox_ames | 630 |
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC | No | single_pred_adme_pgp | 631 |
CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | Does the following compound cause drug-induced liver injury (DILI)?
CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 | Yes | single_pred_tox_dili | 632 |
C[C@@H](N)Cc1cnc[nH]1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
C[C@@H](N)Cc1cnc[nH]1 | No | single_pred_adme_cyp2c19 | 633 |
COc1cc(CN(C)CCc2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)ccc1O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cc(CN(C)CCc2ccc(NC(=O)c3ccccc3NC(=O)c3cnc4ccccc4c3)cc2)ccc1O | Yes | single_pred_adme_pgp | 634 |
Cc1ccc(C(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)cc1 | Does the following compound block the hERG channel?
Cc1ccc(C(=O)c2cc(O)c([O-])c([N+](=O)[O-])c2)cc1 | No | single_pred_tox_herg | 635 |
C/C=C/c1ccc(OC)cc1OC | Is the following compound AMES mutagenic?
C/C=C/c1ccc(OC)cc1OC | No | single_pred_tox_ames | 636 |
CN[C@@H]1[C@H](O)[C@@H](O[C@@H]2C(O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@@H]2N)OC[C@]1(C)O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CN[C@@H]1[C@H](O)[C@@H](O[C@@H]2C(O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@@H]2N)OC[C@]1(C)O | No | single_pred_adme_pgp | 637 |
Cc1nc2cnc(N3CCOCC3)nc2n(CCC#N)c1=O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1nc2cnc(N3CCOCC3)nc2n(CCC#N)c1=O | No | single_pred_adme_cyp2c19 | 638 |
Nc1[nH]cnc2ncnc1-2 | Is the following compound AMES mutagenic?
Nc1[nH]cnc2ncnc1-2 | Yes | single_pred_tox_ames | 639 |
O=C1CCC(=O)N1c1ccc(Cl)c(Cl)c1Cl | Is the following compound AMES mutagenic?
O=C1CCC(=O)N1c1ccc(Cl)c(Cl)c1Cl | No | single_pred_tox_ames | 640 |
C1CNCCN1.C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@@]12C | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
C1CNCCN1.C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@@H](O)[C@@]12C | No | single_pred_adme_cyp2c19 | 641 |
COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1 | No | single_pred_adme_cyp2c19 | 642 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F | Does the following compound cause drug-induced liver injury (DILI)?
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F | Yes | single_pred_tox_dili | 643 |
CCCCS(=O)(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(S(=O)(=O)CCCC)cc3)sc2c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCCCS(=O)(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(S(=O)(=O)CCCC)cc3)sc2c1 | Yes | single_pred_adme_pgp | 644 |
CC(C)(C)OC(=O)C(N)CN=[N+]=[N-] | Is the following compound AMES mutagenic?
CC(C)(C)OC(=O)C(N)CN=[N+]=[N-] | Yes | single_pred_tox_ames | 645 |
O=NN1CCSC1 | Is the following compound AMES mutagenic?
O=NN1CCSC1 | Yes | single_pred_tox_ames | 646 |
CC(C)(C)C(=O)N1CCc2cc(-c3csc(N)n3)ccc21 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(C)(C)C(=O)N1CCc2cc(-c3csc(N)n3)ccc21 | Yes | single_pred_adme_cyp2c19 | 647 |
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN | Does the following compound cause drug-induced liver injury (DILI)?
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN | No | single_pred_tox_dili | 648 |
CC(C)CC([NH+](C)C)C1(c2ccc(Cl)cc2)CCC1 | Does the following compound block the hERG channel?
CC(C)CC([NH+](C)C)C1(c2ccc(Cl)cc2)CCC1 | No | single_pred_tox_herg | 649 |
O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1 | Does the following compound block the hERG channel?
O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1 | No | single_pred_tox_herg | 650 |
Fc1ccc(C(c2ccc(F)cc2)N2CCNCC2)cc1 | Does the following compound block the hERG channel?
Fc1ccc(C(c2ccc(F)cc2)N2CCNCC2)cc1 | Yes | single_pred_tox_herg | 651 |
Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 | Does the following compound cause drug-induced liver injury (DILI)?
Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1 | Yes | single_pred_tox_dili | 652 |
CC(C)=CCc1c(C)nc2ccccc2c1C(=O)O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(C)=CCc1c(C)nc2ccccc2c1C(=O)O | No | single_pred_adme_cyp2c19 | 653 |
COc1ccc(CCO[C@@H]2CCCC[C@@H]2N2CC[C@@H](O)C2)cc1OC | Does the following compound block the hERG channel?
COc1ccc(CCO[C@@H]2CCCC[C@@H]2N2CC[C@@H](O)C2)cc1OC | Yes | single_pred_tox_herg | 654 |
COc1ccc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1ccc(CCN(C)CCC[C@@](C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC | Yes | single_pred_adme_pgp | 655 |
O=C1c2ccccc2C(=O)c2c1cc(O)c(C(=O)O)c2O | Is the following compound AMES mutagenic?
O=C1c2ccccc2C(=O)c2c1cc(O)c(C(=O)O)c2O | No | single_pred_tox_ames | 656 |
CCN(CC)COC(=S)S | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCN(CC)COC(=S)S | No | single_pred_adme_cyp2c19 | 657 |
COCCc1ccc(-n2cc(C3CC[NH+](CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 | Does the following compound block the hERG channel?
COCCc1ccc(-n2cc(C3CC[NH+](CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 | No | single_pred_tox_herg | 658 |
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O | Does the following compound cause drug-induced liver injury (DILI)?
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O | Yes | single_pred_tox_dili | 659 |
Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1C | No | single_pred_adme_cyp2c19 | 660 |
CCOc1ccc(NC(C)=O)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCOc1ccc(NC(C)=O)cc1 | No | single_pred_adme_pgp | 661 |
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Mn+2] | Does the following compound block the hERG channel?
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Mn+2] | No | single_pred_tox_herg | 662 |
COc1ccccc1CNC(=O)CN1CCC(NC(=O)c2ccccc2F)CC1.Cl | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccccc1CNC(=O)CN1CCC(NC(=O)c2ccccc2F)CC1.Cl | No | single_pred_adme_cyp2c19 | 663 |
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | Yes | single_pred_adme_pgp | 664 |
O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 | Does the following compound cause drug-induced liver injury (DILI)?
O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1 | Yes | single_pred_tox_dili | 665 |
CC(NCc1ccc(Cl)cc1Cl)C(O)c1ccccc1.Cl | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC(NCc1ccc(Cl)cc1Cl)C(O)c1ccccc1.Cl | Yes | single_pred_adme_cyp2c19 | 666 |
COC(=O)c1ccc(CN(C)N=O)cc1 | Is the following compound AMES mutagenic?
COC(=O)c1ccc(CN(C)N=O)cc1 | No | single_pred_tox_ames | 667 |
O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 | Does the following compound cause drug-induced liver injury (DILI)?
O=C(O)COc1nn(Cc2ccccc2)c2ccccc12 | Yes | single_pred_tox_dili | 668 |
O=C(c1ccc(F)cc1)c1ccc(F)cc1 | Does the following compound block the hERG channel?
O=C(c1ccc(F)cc1)c1ccc(F)cc1 | No | single_pred_tox_herg | 669 |
C=CCN1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C=CCN1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1 | No | single_pred_adme_pgp | 670 |
Cc1ccc(C)c(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(C)c(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)c1 | Yes | single_pred_adme_cyp2c19 | 671 |
CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O | Is the following compound AMES mutagenic?
CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O | No | single_pred_tox_ames | 672 |
C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1 | Does the following compound cause drug-induced liver injury (DILI)?
C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1 | No | single_pred_tox_dili | 673 |
O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1ccccc1 | No | single_pred_adme_cyp2c19 | 674 |
c1ccc(-c2[nH]c3ccccc3c2C2CC[NH2+]CC2)cc1 | Does the following compound block the hERG channel?
c1ccc(-c2[nH]c3ccccc3c2C2CC[NH2+]CC2)cc1 | Yes | single_pred_tox_herg | 675 |
COc1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)c1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
COc1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)c1 | Yes | single_pred_adme_pgp | 676 |
CC(=O)CC(=O)/C=C/C(=O)O | Is the following compound AMES mutagenic?
CC(=O)CC(=O)/C=C/C(=O)O | No | single_pred_tox_ames | 677 |
C=CCc1ccccc1OC[C@H](O)CNC(C)C | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
C=CCc1ccccc1OC[C@H](O)CNC(C)C | No | single_pred_adme_pgp | 678 |
O=CNc1ccc(Oc2ccc(Cl)cc2)cc1 | Is the following compound AMES mutagenic?
O=CNc1ccc(Oc2ccc(Cl)cc2)cc1 | Yes | single_pred_tox_ames | 679 |
Nc1cc(Cl)c(Cl)c(Cl)c1 | Is the following compound AMES mutagenic?
Nc1cc(Cl)c(Cl)c(Cl)c1 | No | single_pred_tox_ames | 680 |
C=CC(=O)OCCCCC | Is the following compound AMES mutagenic?
C=CC(=O)OCCCCC | No | single_pred_tox_ames | 681 |
CNc1ccc(-c2[nH]c(-c3ccc(/C=C/C(=O)OC)cc3)nc2-c2ccc(N(C)C)cc2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CNc1ccc(-c2[nH]c(-c3ccc(/C=C/C(=O)OC)cc3)nc2-c2ccc(N(C)C)cc2)cc1 | Yes | single_pred_adme_pgp | 682 |
CCN(CC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(N)cc2)cc1 | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
CCN(CC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(N)cc2)cc1 | Yes | single_pred_adme_pgp | 683 |
CC(=O)NC(C(=O)N(CC(=O)O)N=O)C(C)C | Is the following compound AMES mutagenic?
CC(=O)NC(C(=O)N(CC(=O)O)N=O)C(C)C | Yes | single_pred_tox_ames | 684 |
O=C(O)CCCCC1SCC2NC(=O)NC21 | Does the following compound cause drug-induced liver injury (DILI)?
O=C(O)CCCCC1SCC2NC(=O)NC21 | No | single_pred_tox_dili | 685 |
CNCC(O)c1ccc(O)c(O)c1 | Does the following compound cause drug-induced liver injury (DILI)?
CNCC(O)c1ccc(O)c(O)c1 | No | single_pred_tox_dili | 686 |
O=C(O)c1cccc(C[C@H](Br)C(=O)O)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(O)c1cccc(C[C@H](Br)C(=O)O)c1 | No | single_pred_adme_cyp2c19 | 687 |
O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 | Does the following compound block the hERG channel?
O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 | Yes | single_pred_tox_herg | 688 |
COc1ccc(CONS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(CONS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1Cl | Yes | single_pred_adme_cyp2c19 | 689 |
O=C(O)[C@@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@H]1O | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
O=C(O)[C@@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@H]1O | No | single_pred_adme_pgp | 690 |
Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1 | No | single_pred_adme_cyp2c19 | 691 |
CN(C)c1ccc(-c2nc(-c3ccc(/C=C/CN4CCCCC4)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/CN4CCCCC4)cc3)[nH]c2-c2ccc(N(C)C)cc2)cc1 | Yes | single_pred_adme_pgp | 692 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 | Does the following compound cause drug-induced liver injury (DILI)?
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 | No | single_pred_tox_dili | 693 |
Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C | Given the SMILES of a compound, does it inhibit P-glycoprotein (P-gp)?
Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C | No | single_pred_adme_pgp | 694 |
BrCc1ccc2c(c1)-c1cccc3cccc-2c13 | Is the following compound AMES mutagenic?
BrCc1ccc2c(c1)-c1cccc3cccc-2c13 | Yes | single_pred_tox_ames | 695 |
CN(C)c1ccc(N=Nc2cccc(CCl)c2)cc1 | Is the following compound AMES mutagenic?
CN(C)c1ccc(N=Nc2cccc(CCl)c2)cc1 | Yes | single_pred_tox_ames | 696 |
O=C(Nc1ccc(-n2nncc2-c2ccco2)cc1)c1ccc(F)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C(Nc1ccc(-n2nncc2-c2ccco2)cc1)c1ccc(F)cc1 | Yes | single_pred_adme_cyp2c19 | 697 |
CNP(=S)(N1CC1)N1CC1 | Is the following compound AMES mutagenic?
CNP(=S)(N1CC1)N1CC1 | Yes | single_pred_tox_ames | 698 |
CNC(C)Cc1ccccc1 | Does the following compound cause drug-induced liver injury (DILI)?
CNC(C)Cc1ccccc1 | No | single_pred_tox_dili | 699 |
CCCCCCCC(=O)Cl | Is the following compound AMES mutagenic?
CCCCCCCC(=O)Cl | Yes | single_pred_tox_ames | 700 |
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