drug stringlengths 2 402 | prompt stringlengths 83 483 | solution stringclasses 2
values | problem_type stringclasses 5
values | index int64 1 44k |
|---|---|---|---|---|
O=S(=O)(c1ccccc1)N1CN2CN(C1)CN(S(=O)(=O)c1ccccc1)C2 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
O=S(=O)(c1ccccc1)N1CN2CN(C1)CN(S(=O)(=O)c1ccccc1)C2 | No | single_pred_adme_cyp2d6 | 1 |
CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)CC)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)CC)cc1 | Yes | single_pred_adme_cyp2c19 | 2 |
Cc1ccc(C)c(NC(=O)C2C3CCCC2C3c2ccccc2)c1 | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
Cc1ccc(C)c(NC(=O)C2C3CCCC2C3c2ccccc2)c1 | No | single_pred_adme_cyp1a2 | 3 |
CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1 | No | single_pred_adme_cyp1a2 | 4 |
c1ncc(-c2ccoc2)c(NC2CC2)n1 | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
c1ncc(-c2ccoc2)c(NC2CC2)n1 | Yes | single_pred_adme_cyp3a4 | 5 |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)OCCO)[C@@H](O)[C@H]1O | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)OCCO)[C@@H](O)[C@H]1O | No | single_pred_adme_cyp3a4 | 6 |
COc1ccc(CNc2cc(-c3ccoc3)ncn2)c(OC)c1 | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
COc1ccc(CNc2cc(-c3ccoc3)ncn2)c(OC)c1 | Yes | single_pred_adme_cyp3a4 | 7 |
O=C(O)c1ccccc1Nc1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
O=C(O)c1ccccc1Nc1ccccc1 | No | single_pred_adme_cyp2d6 | 8 |
CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1cccs1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
CCn1c(SCC(=O)c2ccc3ccccc3c2)nnc1-c1cccs1 | Yes | single_pred_adme_cyp2d6 | 9 |
Cc1nc2cnc(N(C)C)nc2n(-c2ccccc2)c1=O | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1nc2cnc(N(C)C)nc2n(-c2ccccc2)c1=O | No | single_pred_adme_cyp2c19 | 10 |
CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc2ccccc2c(=O)[nH]1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)Cc1nc2ccccc2c(=O)[nH]1 | Yes | single_pred_adme_cyp2c9 | 11 |
N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
N[C@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O | No | single_pred_adme_cyp2c9 | 12 |
N#C/C(=C\c1ccc(Cl)cc1)c1nc2ncccc2[nH]1 | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
N#C/C(=C\c1ccc(Cl)cc1)c1nc2ncccc2[nH]1 | No | single_pred_adme_cyp3a4 | 13 |
O=C1/C(=C\c2ccccn2)SC(=S)N1Nc1ncc(C(F)(F)F)cc1Cl | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C1/C(=C\c2ccccn2)SC(=S)N1Nc1ncc(C(F)(F)F)cc1Cl | Yes | single_pred_adme_cyp2c19 | 14 |
Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+] | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.[Na+] | Yes | single_pred_adme_cyp2c9 | 15 |
COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCNCC3)nc21 | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCNCC3)nc21 | Yes | single_pred_adme_cyp1a2 | 16 |
O=c1[nH]ccc2c(O)cccc12 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
O=c1[nH]ccc2c(O)cccc12 | No | single_pred_adme_cyp2d6 | 17 |
Nc1cc(S(=O)(=O)O)cc2ccc(S(=O)(=O)O)cc12 | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
Nc1cc(S(=O)(=O)O)cc2ccc(S(=O)(=O)O)cc12 | No | single_pred_adme_cyp3a4 | 18 |
CCOc1ccc(OC(=O)NC(c2ccccc2)C(Cl)(Cl)Cl)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
CCOc1ccc(OC(=O)NC(c2ccccc2)C(Cl)(Cl)Cl)cc1 | Yes | single_pred_adme_cyp3a4 | 19 |
Cc1cc(C)c(S(=O)(=O)NCC23C=CC(O2)C2C(=O)N(c4ccccc4)C(=O)C23)c(C)c1 | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
Cc1cc(C)c(S(=O)(=O)NCC23C=CC(O2)C2C(=O)N(c4ccccc4)C(=O)C23)c(C)c1 | Yes | single_pred_adme_cyp3a4 | 20 |
Cc1cnc(NC(=O)CCCc2nc3ccccc3s2)s1 | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
Cc1cnc(NC(=O)CCCc2nc3ccccc3s2)s1 | Yes | single_pred_adme_cyp3a4 | 21 |
C=CCc1ccccc1OC[C@H](O)CN[C@]1(C)CCC[C@@H](C(C)(C)NC(=O)CBr)C1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
C=CCc1ccccc1OC[C@H](O)CN[C@]1(C)CCC[C@@H](C(C)(C)NC(=O)CBr)C1 | No | single_pred_adme_cyp2c9 | 22 |
O=C(NC(=S)NNC(=O)c1cccs1)c1ccco1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
O=C(NC(=S)NNC(=O)c1cccs1)c1ccco1 | Yes | single_pred_adme_cyp2c9 | 23 |
C[N+]1(CC(=O)Nc2ccc(F)cc2)CCN(C(=O)c2ccco2)CC1.[Cl-] | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
C[N+]1(CC(=O)Nc2ccc(F)cc2)CCN(C(=O)c2ccco2)CC1.[Cl-] | No | single_pred_adme_cyp2c19 | 24 |
O=C(Cc1ccccc1)N/N=C\c1ccc(Br)o1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
O=C(Cc1ccccc1)N/N=C\c1ccc(Br)o1 | Yes | single_pred_adme_cyp2c9 | 25 |
CN(C)C[C@@H]1CCC[C@H](CN(C)C)C1=O | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
CN(C)C[C@@H]1CCC[C@H](CN(C)C)C1=O | No | single_pred_adme_cyp2d6 | 26 |
O=C(Nc1ccc(OC(=O)c2cccnc2)cc1)c1cccnc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
O=C(Nc1ccc(OC(=O)c2cccnc2)cc1)c1cccnc1 | No | single_pred_adme_cyp2c9 | 27 |
COc1ccc(-c2[nH]c(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
COc1ccc(-c2[nH]c(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)cc1 | No | single_pred_adme_cyp2d6 | 28 |
CN(C)Cc1cc(Cl)c(O)c(CN(C)C)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
CN(C)Cc1cc(Cl)c(O)c(CN(C)C)c1 | No | single_pred_adme_cyp2c9 | 29 |
CN1c2cccc3cccc(c23)N(C)C1c1cccs1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN1c2cccc3cccc(c23)N(C)C1c1cccs1 | Yes | single_pred_adme_cyp2c19 | 30 |
Cc1cc(C)c(S(=O)(=O)n2ccc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2)c(C)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
Cc1cc(C)c(S(=O)(=O)n2ccc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2)c(C)c1 | No | single_pred_adme_cyp2d6 | 31 |
O=C(O)[C@@H]1CS[C@@]2(CCCN(Cc3ccccc3)C2)N1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
O=C(O)[C@@H]1CS[C@@]2(CCCN(Cc3ccccc3)C2)N1 | No | single_pred_adme_cyp2d6 | 32 |
COC(=O)C1CC1C(NC(=O)[C@H]1CCCCN1)c1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
COC(=O)C1CC1C(NC(=O)[C@H]1CCCCN1)c1ccccc1 | Yes | single_pred_adme_cyp3a4 | 33 |
CCCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
CCCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1 | Yes | single_pred_adme_cyp2c9 | 34 |
CCCCC1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
CCCCC1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O | No | single_pred_adme_cyp2d6 | 35 |
COCCNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
COCCNc1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12 | No | single_pred_adme_cyp2c9 | 36 |
COC(=O)c1sccc1NC(=O)CN(C)NS(=O)(=O)c1ccc(F)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
COC(=O)c1sccc1NC(=O)CN(C)NS(=O)(=O)c1ccc(F)cc1 | Yes | single_pred_adme_cyp1a2 | 37 |
N#Cc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
N#Cc1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1 | No | single_pred_adme_cyp2d6 | 38 |
Cc1ccsc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
Cc1ccsc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O | No | single_pred_adme_cyp3a4 | 39 |
O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1C1CC1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1C1CC1 | No | single_pred_adme_cyp2d6 | 40 |
COc1ccc(O)c(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1 | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
COc1ccc(O)c(/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)c1 | No | single_pred_adme_cyp1a2 | 41 |
C[C@@H](N1CCOCC1)[C@@](O)(c1ccccc1)c1ccccn1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
C[C@@H](N1CCOCC1)[C@@](O)(c1ccccc1)c1ccccn1 | No | single_pred_adme_cyp2d6 | 42 |
Cc1cc(C)c2c(-n3cccc3)n[nH]c2n1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1cc(C)c2c(-n3cccc3)n[nH]c2n1 | Yes | single_pred_adme_cyp2c19 | 43 |
N[C@@H](CSCc1ccccc1)C(=O)O | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
N[C@@H](CSCc1ccccc1)C(=O)O | No | single_pred_adme_cyp2c9 | 44 |
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)[O-].[Na+] | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)[O-].[Na+] | No | single_pred_adme_cyp2d6 | 45 |
CN(C)CC[C@@H](C(=O)C(C)(C)C)c1ccccn1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
CN(C)CC[C@@H](C(=O)C(C)(C)C)c1ccccn1 | No | single_pred_adme_cyp2d6 | 46 |
CSc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
CSc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2 | No | single_pred_adme_cyp3a4 | 47 |
CC(C)(C)N1C(=O)[C@@H]2CC=C3C(=O)[C@H]4O[C@H]4[C@@H](O)[C@H]3[C@H]2C1=O | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
CC(C)(C)N1C(=O)[C@@H]2CC=C3C(=O)[C@H]4O[C@H]4[C@@H](O)[C@H]3[C@H]2C1=O | No | single_pred_adme_cyp2d6 | 48 |
O=C(c1cccc(F)c1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2 | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
O=C(c1cccc(F)c1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2 | No | single_pred_adme_cyp1a2 | 49 |
COc1ccc(C(=O)N2CCC3(CCCN(c4ccncc4)C3)CC2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
COc1ccc(C(=O)N2CCC3(CCCN(c4ccncc4)C3)CC2)cc1 | No | single_pred_adme_cyp1a2 | 50 |
Cc1cc(OC(=O)c2ccccc2Cl)cc(=O)n1C | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
Cc1cc(OC(=O)c2ccccc2Cl)cc(=O)n1C | No | single_pred_adme_cyp2d6 | 51 |
CC1=NN(C(=O)c2ccncc2)C(=O)[C@@H]1N=Nc1ccc2ccccc2c1 | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
CC1=NN(C(=O)c2ccncc2)C(=O)[C@@H]1N=Nc1ccc2ccccc2c1 | Yes | single_pred_adme_cyp1a2 | 52 |
CC(C)(CO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C)[N+](=O)[O-] | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
CC(C)(CO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C)[N+](=O)[O-] | No | single_pred_adme_cyp2c9 | 53 |
CCc1cccc2c(-c3ccccc3)c3c(nc12)OCC3 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCc1cccc2c(-c3ccccc3)c3c(nc12)OCC3 | Yes | single_pred_adme_cyp2c19 | 54 |
COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
COC(=O)[C@H]1C[C@@H]1[C@H](NS(=O)(=O)c1ccccc1)c1ccccc1 | No | single_pred_adme_cyp2d6 | 55 |
N[C@@H]1[C@@H]2[C@@H]3C[C@H]4N(CC[C@@]14C(=O)C(=O)O)CC3=CCO[C@@H]2CC(=O)O | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
N[C@@H]1[C@@H]2[C@@H]3C[C@H]4N(CC[C@@]14C(=O)C(=O)O)CC3=CCO[C@@H]2CC(=O)O | No | single_pred_adme_cyp1a2 | 56 |
COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC | Yes | single_pred_adme_cyp3a4 | 57 |
CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21 | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21 | No | single_pred_adme_cyp3a4 | 58 |
Cc1cc(NC(=S)Nc2ccccc2)ccc1Br | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
Cc1cc(NC(=S)Nc2ccccc2)ccc1Br | Yes | single_pred_adme_cyp3a4 | 59 |
Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1 | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1 | Yes | single_pred_adme_cyp1a2 | 60 |
CN(CCc1ccccn1)c1ccc2c(c1)Cc1ccccc1-2 | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
CN(CCc1ccccn1)c1ccc2c(c1)Cc1ccccc1-2 | Yes | single_pred_adme_cyp1a2 | 61 |
COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1Oc1cccc(Cl)c1 | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
COC(=O)c1nn(-c2ccc(OC)cc2)c(=O)cc1Oc1cccc(Cl)c1 | Yes | single_pred_adme_cyp1a2 | 62 |
CS(=O)(=O)Nc1cccc(-c2nc(N3CCOCC3)c3ccccc3n2)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
CS(=O)(=O)Nc1cccc(-c2nc(N3CCOCC3)c3ccccc3n2)c1 | No | single_pred_adme_cyp2c9 | 63 |
COc1ccccc1CNC(=O)CN1CCC(NC(=O)c2ccccc2F)CC1.Cl | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
COc1ccccc1CNC(=O)CN1CCC(NC(=O)c2ccccc2F)CC1.Cl | No | single_pred_adme_cyp2d6 | 64 |
CCc1ncc(CO)n1Cc1cccc2ccccc12 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
CCc1ncc(CO)n1Cc1cccc2ccccc12 | No | single_pred_adme_cyp2d6 | 65 |
CN(Cc1ccco1)c1ncncc1-c1ccc2c(c1)OCO2 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CN(Cc1ccco1)c1ncncc1-c1ccc2c(c1)OCO2 | Yes | single_pred_adme_cyp2c19 | 66 |
CCN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1cccc(Cl)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1cccc(Cl)c1 | Yes | single_pred_adme_cyp2c19 | 67 |
Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)n(-c2ccccc2)n1C | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
Cc1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(=O)n(-c2ccccc2)n1C | No | single_pred_adme_cyp2d6 | 68 |
Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1cccs1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1cccs1 | Yes | single_pred_adme_cyp2c9 | 69 |
COc1cc2c(cc1OC)[C@H](C)NCC2 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
COc1cc2c(cc1OC)[C@H](C)NCC2 | No | single_pred_adme_cyp2d6 | 70 |
CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N\NC(=O)OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
CCOC(=O)CCN1C(=O)[C@H]2CC[C@H]3/C(=N\NC(=O)OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O | No | single_pred_adme_cyp2c9 | 71 |
CNC[C@H](O)c1ccc(O)c(O)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
CNC[C@H](O)c1ccc(O)c(O)c1 | No | single_pred_adme_cyp2c9 | 72 |
CCOC(=O)CSc1nnc(CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1-c1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
CCOC(=O)CSc1nnc(CSc2nc3sc4c(c3c(=O)[nH]2)CCCC4)n1-c1ccccc1 | Yes | single_pred_adme_cyp2c9 | 73 |
CCCC1CCC2(C)C3=C(CCC3)CC[N+]2(C)C1.[I-] | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CCCC1CCC2(C)C3=C(CCC3)CC[N+]2(C)C1.[I-] | No | single_pred_adme_cyp2c19 | 74 |
CC[C@@H](CS(=O)(=O)O)[N+](=O)[O-] | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
CC[C@@H](CS(=O)(=O)O)[N+](=O)[O-] | No | single_pred_adme_cyp2c19 | 75 |
O=C1CSC(c2ccccn2)N1c1ccc2ccccc2c1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
O=C1CSC(c2ccccn2)N1c1ccc2ccccc2c1 | Yes | single_pred_adme_cyp2c19 | 76 |
CCOC(=O)N1CCN(C(=O)C(C)SCc2ccccc2)CC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
CCOC(=O)N1CCN(C(=O)C(C)SCc2ccccc2)CC1 | Yes | single_pred_adme_cyp2c9 | 77 |
O=C(c1ccccc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
O=C(c1ccccc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1 | Yes | single_pred_adme_cyp2d6 | 78 |
CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\NC(=O)OCc4ccc(OC)cc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
CCN1C(=O)[C@H]2CC[C@@H]3/C(=N\NC(=O)OCc4ccc(OC)cc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C1=O | No | single_pred_adme_cyp1a2 | 79 |
C[N+](C)(N)Cc1nc(-c2ccc(Cl)cc2)no1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
C[N+](C)(N)Cc1nc(-c2ccc(Cl)cc2)no1 | No | single_pred_adme_cyp2d6 | 80 |
CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(OC)cc4)nnc3c2c1-c1ccc(OC)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
CCOC(=O)c1c(C)nc2sc3c(=O)n(-c4ccc(OC)cc4)nnc3c2c1-c1ccc(OC)cc1 | No | single_pred_adme_cyp1a2 | 81 |
COc1cccc(-c2nccc(NCc3ccccc3OC)n2)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
COc1cccc(-c2nccc(NCc3ccccc3OC)n2)c1 | Yes | single_pred_adme_cyp2d6 | 82 |
C=C(C)C1Cc2nc(N)nc(C)c2C1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
C=C(C)C1Cc2nc(N)nc(C)c2C1 | No | single_pred_adme_cyp2d6 | 83 |
Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccccc2)cc1 | Yes | single_pred_adme_cyp2c19 | 84 |
COc1ccc(CCNc2c(C)c(C)nc3ncnn23)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
COc1ccc(CCNc2c(C)c(C)nc3ncnn23)cc1 | Yes | single_pred_adme_cyp2c9 | 85 |
O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCN(C(=O)c3csnn3)C2)C1 | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCN(C(=O)c3csnn3)C2)C1 | No | single_pred_adme_cyp1a2 | 86 |
COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCS(=O)(=O)CC3)ccc2Cl)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C19?
COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCS(=O)(=O)CC3)ccc2Cl)cc1 | No | single_pred_adme_cyp2c19 | 87 |
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(C(=O)c2ccco2)CC1 | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCN(C(=O)c2ccco2)CC1 | No | single_pred_adme_cyp1a2 | 88 |
CCc1ccc(NC(=O)CC2C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
CCc1ccc(NC(=O)CC2C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 | No | single_pred_adme_cyp2c9 | 89 |
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)NCc1ccco1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)NCc1ccco1 | No | single_pred_adme_cyp2c9 | 90 |
CC(=O)c1cnc2cc(C)nn2c1C | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
CC(=O)c1cnc2cc(C)nn2c1C | No | single_pred_adme_cyp2d6 | 91 |
CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(Cc4cccs4)c3n2)CC1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(Cc4cccs4)c3n2)CC1 | No | single_pred_adme_cyp2d6 | 92 |
Cc1noc(C)c1C(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1 | Given the following SMILES string, predict whether the compound inhibits CYP3A4?
Cc1noc(C)c1C(=O)N1CCC2(CCN(Cc3nccs3)CC2)CC1 | No | single_pred_adme_cyp3a4 | 93 |
O=C(CSc1nc2ccccc2o1)Nc1nc2ccccc2s1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
O=C(CSc1nc2ccccc2o1)Nc1nc2ccccc2s1 | Yes | single_pred_adme_cyp2c9 | 94 |
Cn1cc(-c2nc3cncnc3n(C3CC3)c2=O)c2ccccc21 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
Cn1cc(-c2nc3cncnc3n(C3CC3)c2=O)c2ccccc21 | No | single_pred_adme_cyp2d6 | 95 |
COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1 | No | single_pred_adme_cyp2d6 | 96 |
O=c1cc(C(F)(F)F)[nH]c(=O)n1C1CCCCC1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
O=c1cc(C(F)(F)F)[nH]c(=O)n1C1CCCCC1 | Yes | single_pred_adme_cyp2c9 | 97 |
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | Given the following SMILES string, predict whether the compound inhibits CYP2C9?
CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | No | single_pred_adme_cyp2c9 | 98 |
CCc1ccc(OCC(=O)NC(=S)Nc2ccc(F)cc2)c(Br)c1 | Given the following SMILES string, predict whether the compound inhibits CYP2D6?
CCc1ccc(OCC(=O)NC(=S)Nc2ccc(F)cc2)c(Br)c1 | No | single_pred_adme_cyp2d6 | 99 |
COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC | Given the following SMILES string, predict whether the compound inhibits CYP1A2?
COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC | No | single_pred_adme_cyp1a2 | 100 |
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