50 SMILES Strings for Cytochrome P450 3A4/3A5

Compound Name
SMILES String
CC(C)C[C@H]1c2c(c3ccc(cc3[nH]2)OC)C[C@@H]4N1C(=O)[C@@H](NC4=O)CCC(=O)OC(C)(C)C
COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r|
C[C@H](c1cccc2c1cccc2)N[C@H]3CCN(C3)c4ccc(cc4)CC(=O)O
CC(C)Oc1ccc(cc1)C(O)(c1ccc(cc1)C(F)(F)F)c1cccnc1
OC(c1ccc(cc1)C(F)(F)F)(c1cccnc1)c1ccc(cc1F)C#N
NC(=O)c1cccc(c1)C(O)(c1cccnc1)c1ccc(Cl)cc1F
OC(c1ccc(Cl)cc1)(c1cccnc1)c1cncnc1
CC(C)Oc1ncc(cn1)C(O)(c1cccnc1)c1ccc(Cl)cc1F
OC(c1ccc(cc1)C(F)(F)F)(c1cccnc1)c1ccc(Cl)cc1F
OC(c1ccc(cc1)C#N)(c1ccc(cc1)C(F)(F)F)c1cccnc1
CC(C)Oc1ccc(cc1)C(O)(c1cccnc1)c1ccc(Cl)cc1F
OC(c1ccc(Cl)cc1)(c1cccnc1)c1ccc(Cl)cc1F
NC(=O)c1cccc(c1)C(O)(c1ccc(Cl)cc1)c1cccnc1
CC(C)Oc1ccc(cc1)C(O)(c1ccc(Cl)cc1)c1cccnc1
OC(c1ccc(Cl)cc1)(c1cccnc1)c1ccccc1Cl
COc1ccccc1N1CCN(CC1)C(c1ccc(cc1)C(F)(F)F)c1cnccn1
Fc1cc(Cl)ccc1C(N1CCN(CC1)C(=O)Nc1ccc(Cl)cc1)c1cncnc1
CS(=O)(=O)N1CCN(CC1)C(c1cccnc1)c1ccc(Cl)cc1F
CS(=O)(=O)N1CCN(CC1)C(c1cccnc1)c1ccc(cc1F)C(F)(F)F
CS(=O)(=O)N1CCN(CC1)C(c1cncnc1)c1ccc(cc1F)C(F)(F)F
CC(=O)N1CCN(CC1)C(c1ccc(Cl)cc1)c1cccnc1
CC(C)(C)C(=O)N1CCN(CC1)C(c1cncnc1)c1ccc(Cl)cc1F
Cc1csc(n1)C(=O)N1CCN(CC1)C(c1cccnc1)c1ccc(Cl)cc1F
Fc1cc(Cl)ccc1C(N1CCN(CC1)C(=O)C1CC1)c1cccnc1
CC(C)(C)OC(=O)N1CCN(CC1)C(c1cccnc1)c1ccc(Cl)cc1F
CC(C)(C)C(=O)N1CCN(CC1)C(c1cccnc1)c1ccc(Cl)cc1F
CS(=O)(=O)N1CCN(CC1)C(c1ccc(Cl)cc1)c1cccnc1
Fc1cc(Cl)ccc1C(N1CCN(CC1)C(=O)C1CCCCC1)c1cccnc1
CC(C)(C)NC(=O)N1CCN(CC1)C(c1cncnc1)c1ccc(Cl)cc1F
CC(C)S(=O)(=O)N1CCN(CC1)C(c1ccc(Cl)cc1)c1cccnc1
Clc1ccc(cc1)C(N1CCN(CC1)S(=O)(=O)c1ccccc1)c1cccnc1
Fc1cc(Cl)ccc1C(N1CCN(CC1)S(=O)(=O)c1ccccc1)c1cccnc1
CC(C)(C)OC(=O)N1CCN(CC1)C(c1cncnc1)c1ccc(Cl)cc1F
CC(C)(C)C(=O)N1CCN(CC1)C(c1cccnc1)c1ccc(cc1F)C(F)(F)F
CC(C)(C)C(=O)N1CCN(CC1)C(c1ccc(cc1)C(F)(F)F)c1cccnc1
Fc1ccc(nc1)-c1ccc(cc1)C1(CC1)C(F)(F)F
CC(C)(C)c1ccc(cc1)-c1ccc(F)cn1
FC(F)(F)c1ccc(NC(=O)c2ccc(cc2)C2(CC2)C(F)(F)F)cn1
CC(C)c1ccc(cc1)-c1ccc(cn1)C#N
CC1(COC1)c1ccc(cc1)-c1ccc(cn1)C#N
FC(F)(F)C1(CC1)c1ccc(cc1)-c1ccc(cn1)C#N
CC(C)(C)c1ccc(cc1)C(=O)Nc1ccc(nc1)C(F)(F)F
CC(C)(C)c1ccc(cc1)-c1ccc(cn1)C#N
OC(=O)CCCCCNn1nnc2ccccc12
OC(=O)CCCCCCCNn1nnc2ccccc12
Cc1c(Cc2ccc(nc2)C(F)(F)F)c[nH]c1C(=O)NC1CC1
COc1cc(\C=C\c2nc(NCc3ccc(C)cc3)c3sccc3n2)cc(OC)c1OC
CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@H]3CO[C@](O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl
CCOc1cccnc1Oc1cncc(c1)-c1ncc(cn1)C(=O)NC(C)(C)CO
CCOc1cccnc1Oc1cncc(c1)-c1ncc(cn1)C(=O)N[C@H]1CCOC1 |r|