ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1369564 | COc1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1][O][C] | c16ccc8cc17.N14CCN5CC1.c19ccccc1.C5(=O)C9.C48=O.CO6.O7C |
CHEMBL1370699 | Cc1ccc(C)c(N2CCN(C(=O)C3CCCN(Cc4nc(-c5cccc(Cl)c5)oc4C)C3)CC2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Branch1][Ring1][N][C][C][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=Ring1][N][C][C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][N][=C][Ring2][Rin... | Cc1ccc(C)c8c1.N18CCN6CC1.C19CCCN7C1.c1%10nc%11oc1C.c1%11cccc(Cl)c1.C69=O.C7%10 |
CHEMBL1370701 | CCCCN=C(S)NNC(=O)CCn1nc(C)c(Br)c1C | [C][C][C][C][N][=C][Branch1][C][S][N][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C] | CCCCN=C(S)NNC(=O)CC2.n12nc(C)c(Br)c1C |
CHEMBL1370823 | O=C(Nc1cc(Br)ccc1O)c1cc(-c2cccs2)on1 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2] | c14cc(Br)ccc1O.c15cc6on1.c16cccs1.O=C35.N34 |
CHEMBL1370824 | COc1ccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][Cl] | c14ccc7cc1Cl.S6(=O)(=O)c1c[nH]cn1.C3(=O)C5.N56C.CO4.N37 |
CHEMBL1370827 | CCc1ccc(CNC(=O)CN2C(=O)COc3ccccc32)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | C4(=O)CN1C(=O)COc2ccccc21.c16ccc7cc1.CC6.C57.N45 |
CHEMBL4942429 | CCN(C)c1cccc(NC(=O)NC[C@H](O)C(C)C)c1 | [C][C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][Branch1][C][C][C][=C][Ring1][S] | c16cccc7c1.C5C(O)C(C)C.N46C.C23=O.CC4.N27.N35 |
CHEMBL4942430 | Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C[C@H]1CCCO1)C(=O)Nc1ccc(Cl)cc1 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.c1%11ccc(Cl)cc1.Cc1ccsc13.C1%12CCCO1.C2(=O)C9.N278.N59%10.C56=O.C73.C84.C%10%12.N6%11 |
CHEMBL1365545 | COCCn1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2nc1O)C1CCCC1 | [C][O][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][C][C][C][C][C][Ring1][Branch1] | c1%11cc2cc4c5cc2nc1O.n19nnnc1%10.C18CCCC1.C3C9.N678.CO3.C6%10.C7%11.O4C.O5C |
CHEMBL1365546 | N#C/C(=C/c1cn(CC(=O)O)c2ccccc12)C(=O)Nc1ccccc1 | [N][#C][/C][=Branch2][Ring1][#Branch1][=C][/C][=C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C=5c1cn6c2ccccc12.N#CC=5C3=O.c14ccccc1.C6C(=O)O.N34 |
CHEMBL1365547 | COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2] | c18ccc2ccccc2c1.c15ccc7c6c1.C4(=O)NNC8=O.CO5.N47.O6C |
CHEMBL1365548 | CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(=O)NC(=O)NC1CCCC1 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c1%10c(F)cccc1F.CC(C)C8C2=O.C19CCCC1.C7C4=O.C3%10=O.C56=O.N38.O27.N45.N69 |
CHEMBL1365672 | COc1cccc(OC)c1OCCCc1c(C)n[nH]c1C | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C] | c13cccc4c15.c16c(C)n[nH]c1C.C2CC6.CO3.O4C.O25 |
CHEMBL1365673 | COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(C)cc1C | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | c14ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn26.c15ccc(C)cc1C.C6C3=O.CO4.N35 |
CHEMBL1367381 | CS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | N14CCC6CC1.c15ccc7cc1.CS4(=O)=O.C7(F)(F)F.C36=O.N35 |
CHEMBL1367382 | Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccco3)cc2)CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][P][C][C][Ring2][Ring1][#Branch1] | Cc1ccccc19.N14CCN6CC1.c16ccc7cc1.N7C(=S)N5.c18ccco1.C49=O.C58=O |
CHEMBL1367383 | CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)C(c3ccco3)C2)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=C][C][=N][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | c15cccc(C2=NN(C6=O)C7C2)c1.c16ccco1.c17ccco1.CS4(=O)=O.N45 |
CHEMBL4942557 | CNCC#CCOc1cccc(C)c1C | [C][N][C][C][#C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c13cccc(C)c1C.C4C#CC2.CN4.O23 |
CHEMBL4942558 | CC1CCN(Cc2ccccc2CNC(=O)OCC(F)(F)F)CC1 | [C][C][C][C][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][#Branch1] | CC1CCN6CC1.c18ccccc19.C5C(F)(F)F.C34=O.C68.C79.N47.O35 |
CHEMBL4942559 | CC(Oc1ccccc1)C(=O)N1CCN(CC(OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring2][C][C][Branch1][#C][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][C][C][Ring2][Ring1][=N] | c1%12ccc(C#N)cc1.N14CCN9CC1.c1%11cccc%10c1.c18ccccc1.CC5C4=O.N1%10CCCC1.C9C6%11.O58.O67.C7%12 |
CHEMBL4942560 | CCn1c(CNC(=O)C2CCC2)nc2c1CN(S(=O)(=O)c1ccc(F)cc1)CC2 | [C][C][N][C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=N][C][=C][Ring1][=N][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | n17c8nc2c1CN5CC2.S5(=O)(=O)c1ccc(F)cc1.C16CCC1.C36=O.CC7.C48.N34 |
CHEMBL4942561 | COC[C@@H](c1ccccn1)N(C)Cc1noc(C(C)C)n1 | [C][O][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2] | c15ccccn1.c16noc7n1.C2C35.N34C.C7(C)C.CO2.C46 |
CHEMBL4942562 | COc1ccc2nc3oc(C(=O)N[C@@H](C)CCc4ccccc4)cc3cc2c1 | [C][O][C][=C][C][=C][N][=C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][C][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | c16ccc2nc3oc8cc3cc2c1.c19ccccc1.C7(C)CC9.C58=O.CO6.N57 |
CHEMBL4942563 | O=C1CCc2cc(NC(=O)[C@@H]3Cc4ccccc4C(=O)O3)ccc2N1 | [O][=C][C][C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2] | O=C1CCc2cc6ccc2N1.C17Cc2ccccc2C(=O)O1.C57=O.N56 |
CHEMBL4942564 | Cn1cc(CN2CCC(C(=O)NC3CCCC3)CC2)c2cc(Cl)ccc21 | [C][N][C][=C][Branch2][Ring1][Branch2][C][N][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][=Branch2] | Cn1cc8c2cc(Cl)ccc21.N15CCC7CC1.C16CCCC1.C47=O.C58.N46 |
CHEMBL4942565 | CCCCc1nc([C@H]2CC(=O)Nc3c2cnn3Cc2cccnc2)c[nH]1 | [C][C][C][C][C][=N][C][Branch2][Ring1][#Branch2][C@H1][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][NH1][Ring2][Ring1][=Branch1] | c15nc(C2CC(=O)Nc3c2cnn34)c[nH]1.c16cccnc1.CCCC5.C46 |
CHEMBL4942566 | Cc1noc(C)c1CN1C(=O)[C@@H]2CC[C@H]1CN(c1ccc(Cl)cn1)C2 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Ring1][#Branch1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][Ring1][=C] | N14C(=O)C2CCC1CN3C2.Cc1noc(C)c15.c13ccc(Cl)cn1.C45 |
CHEMBL4942567 | Cc1cc(C)c(CS(=O)(=O)[C@@H](C)C(=O)N2CCCC2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c4c(C)c1.C4S(=O)(=O)C(C)C3=O.N13CCCC1 |
CHEMBL1367384 | CCCCOc1ccc(C(O)(CCC)CCN2CCOCC2)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][Branch1][Ring2][C][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | C6(O)(CC5)CCC.c14ccc6cc1.N15CCOCC1.CCCC3.O34 |
CHEMBL1367386 | COc1ccccc1CC1CC(=O)N(c2cccc(Cl)c2C)C1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C][=O] | C14CC(=O)N6C1=O.c16cccc(Cl)c1C.c13ccccc15.CO3.C45 |
CHEMBL1369400 | Cc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][=Ring1][O][C][C][=C][Ring2][Ring1][=Branch2] | Cc1ccc7cc1.c18c9noc1C.c19ccccc1.C5(=O)C6.C48=O.N57.O46 |
CHEMBL4942622 | CO[C@H]1C[C@@H](O)C12CCN(C(=O)c1ccc(C#N)cc1)CC2 | [C][O][C@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][S] | C14CC(O)C12CCN3CC2.c15ccc(C#N)cc1.C35=O.CO4 |
CHEMBL4942623 | CCn1nccc1CN1CCC(O)(C(F)(F)F)CC1 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O] | N12CCC5(O)CC1.n13nccc14.C5(F)(F)F.CC3.C24 |
CHEMBL4942624 | c1ccc(-c2ncc(-c3nccn3CCc3c[nH]cn3)s2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][=C][Branch1][P][C][=N][C][=C][N][Ring1][Branch1][C][C][C][=C][NH1][C][=N][Ring1][Branch1][S][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c1ccc7cc1.c17ncc6s1.c16nccn14.c15c[nH]cn1.C4C5 |
CHEMBL4942625 | CCOc1cc(N(C)[C@@H](C)c2cnn(C)c2)ncn1 | [C][C][O][C][=C][C][Branch2][Ring1][Ring1][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][C][=N][Ring1][S] | c14cc6ncn1.c17cnn(C)c1.N56C.C57C.CC3.O34 |
CHEMBL4942626 | COCC1CCN(CC(=O)N2CC(=O)Nc3ccccc32)CC1 | [C][O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring2][Ring1][Ring2] | N14CC(=O)Nc2ccccc21.C17CCN6CC1.C6C4=O.CO5.C57 |
CHEMBL4942627 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N] | Cc1ccc(S8(=O)=O)cc1.N18CCN5CC1.C19CCCN16.C7(C)(C)C.C59=O.C46=O.O47 |
CHEMBL4942628 | CCn1nc(CC(C)C)cc1C(=O)N1CCN(Cc2cccc(C)c2)C(=O)[C@@H]1C | [C][C][N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Ring1][#C][C] | N13CCN6C(=O)C1C.n15nc7cc14.c18cccc(C)c1.C7C(C)C.C34=O.CC5.C68 |
CHEMBL4942629 | Cn1ncc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C2CC2)c1C(=O)N1CCCCC1 | [C][N][N][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | n17nc8c(Cl)c19.Cn1ncc5c16.N14CCCCC1.C3(=O)C7.C8(F)F.C19CC1.C46=O.N35 |
CHEMBL1369401 | N#Cc1c(Cl)cccc1N1CCCC1 | [N][#C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1] | N#Cc1c2cccc1Cl.N12CCCC1 |
CHEMBL1369402 | CC(=O)NCCC(=O)Nc1nc(-c2cccs2)c(-c2cccs2)s1 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#C] | c16nc7c8s1.C5CC4=O.c17cccs1.c18cccs1.CC3=O.N35.N46 |
CHEMBL1369404 | COCc1cc(O)n2nc(C)nc2n1 | [C][O][C][C][C][=C][Branch1][C][O][N][N][=C][Branch1][C][C][N][=C][Ring1][=Branch1][N][=Ring1][O] | c14cc(O)n2nc(C)nc2n1.CO3.C34 |
CHEMBL1369405 | OC(c1cccnc1)c1cccs1 | [O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c13cccnc1.c12cccs1.OC23 |
CHEMBL4942681 | O=C(Nc1ccc(-c2ncco2)cc1)N[C@H]1CCCC[C@@H]1O | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O] | c15ccc7cc1.C16CCCCC1O.c17ncco1.O=C34.N35.N46 |
CHEMBL1370703 | CCOC(=O)c1ccc(N2C(=O)[C@@H](c3ccccc3)[C@H]2c2ccccc2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c16ccc7cc1.N17C(=O)C9C18.c19ccccc1.c18ccccc1.C46=O.CC5.O45 |
CHEMBL1370704 | Cc1cc(C)c2c(=O)n(CC(=O)Nc3ccc(Cl)cc3)sc2n1 | [C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)c2c(=O)n6sc2n1.c15ccc(Cl)cc1.C6C4=O.N45 |
CHEMBL1370705 | CC(=O)N1CC=CC1(CC(C)C)C(=O)NCCc1c[nH]c2ccccc12 | [C][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c18c[nH]c2ccccc12.N13CC=CC167.C7C(C)C.CC3=O.C46=O.C5C8.N45 |
CHEMBL1370706 | CCCc1nc2oc3c(N4CCNCC4)ncnc3c2c2c1CCCC2 | [C][C][C][C][=N][C][O][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][C][C][C][C][Ring1][=Branch1] | c16nc2oc3c5ncnc3c2c2c1CCCC2.N15CCNCC1.CCC6 |
CHEMBL4942753 | O=C(N[C@H]1CCCc2[nH]ccc21)c1cc(F)c(F)c(O)c1F | [O][=C][Branch1][#C][N][C@H1][C][C][C][C][NH1][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][O][=C][Ring1][=Branch2][F] | N3C1CCCc2[nH]ccc21.c14cc(F)c(F)c(O)c1F.O=C34 |
CHEMBL4942755 | C[C@@H](c1ccon1)N(C)C(=O)CCc1cccnc1 | [C][C@@H1][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15cccnc1.c14ccon1.C2(=O)CC5.CC34.N23C |
CHEMBL4942756 | COc1ccccc1C(=O)N1CCC2(CC1)C[C@@H](N(C)Cc1ccccc1)CCO2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][P] | N13CCC2(CC1)CC6CCO2.c14ccccc17.c18ccccc1.C37=O.N56C.CO4.C58 |
CHEMBL4942757 | CCc1nc(-c2ccc(C(=O)NCC(=O)N3CCN(c4ccccc4)CC3)cc2)no1 | [C][C][C][=N][C][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch2][=N][O][Ring2][Ring1][=N] | c1%11ccc9cc1.N16CCN8CC1.c1%10nc%11no1.c18ccccc1.C7C6=O.C59=O.CC%10.N57 |
CHEMBL4942758 | C[C@](O)(CNC(=O)CC=Cc1ccc(F)cc1)CN1CCOCC1 | [C][C@][Branch1][C][O][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][C][O][C][C][Ring1][=Branch1] | C=5c1ccc(F)cc1.CC(O)(C3)C4.N14CCOCC1.C2(=O)CC=5.N23 |
CHEMBL4942759 | Cc1noc(C)c1CCC(=O)N1CC(OCc2ccccc2)C1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | Cc1noc(C)c16.c17ccccc1.C6CC3=O.N13CC5C1.O45.C47 |
CHEMBL4942760 | Cc1cc(C(=O)N2CCC([C@H]3[C@@H](Oc4ccccc4)CN3C(C)C)CC2)nn1C | [C][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C@H1][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][O][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2][=N][N][Ring2][Ring1][O][C] | Cc1cc9nn1C.N15CCC%10CC1.C1%10C6CN18.c17ccccc1.C59=O.C8(C)C.O67 |
CHEMBL4942761 | CCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)ccc1O | [C][C][O][C][=C][C][Branch2][Ring1][P][C@H1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch2][O] | C17Nc2ccccc2C(=O)N16.c16ccc2c(c1)OCO2.c15cc7ccc1O.CC4.O45 |
CHEMBL4942764 | Cc1occc1C(=O)NC1CCN(C(=O)c2cc(F)cc3cccnc23)CC1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c18cc(F)cc2cccnc12.C16CCN5CC1.Cc1occc17.C47=O.C58=O.N46 |
CHEMBL4942765 | COCC(=O)N1CCC2(CC1)C(=O)N(CC(=O)N1CCCCC1)CN2c1ccccc1 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCC2(CC1)C(=O)N7CN26.N14CCCCC1.c16ccccc1.C5C3=O.C7C4=O.CO5 |
CHEMBL4942766 | O=C(Nc1cnc2c(F)c(F)ccc2c1)c1c(C(F)F)nc2n1CCCC2 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][N][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][C][Ring1][Branch2][=C][Ring1][N][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][=C][N][Ring1][Branch2][C][C][C][C][Ring1][=Branch1] | c14cnc2c(F)c(F)ccc2c1.c15c6nc2n1CCCC2.O=C35.C6(F)F.N34 |
CHEMBL1370709 | C=CCNC(=O)c1sc(SC)cc1-c1ccc(Cl)cc1 | [C][=C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][Ring1][S][C][=C][C][=Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14sc5cc16.c16ccc(Cl)cc1.C=CC3.C24=O.N23.S5C |
CHEMBL1370710 | Cc1nn(C)c(C)c1C1Nc2ccccc2C(=O)N1O | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][O] | C13Nc2ccccc2C(=O)N1O.Cc1nn(C)c(C)c13 |
CHEMBL4942832 | CNC(=O)c1sc(NC2CCOCC2)nc1C | [C][N][C][=Branch1][C][=O][C][S][C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][=N][C][=Ring1][N][C] | c16sc4nc1C.C15CCOCC1.C36=O.CN3.N45 |
CHEMBL4942834 | CC1(C)Cc2cccc(OCC(=O)N3CCN(C(=O)c4cnn5ccccc45)CC3)c2O1 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][P][=C][Ring2][Ring1][O][O][Ring2][Ring1][#C] | CC1(C)Cc2cccc9c2O1.c1%10cnn2ccccc12.N16CCN7CC1.C8C6=O.C7%10=O.O89 |
CHEMBL1365422 | Cc1nc(CC(=O)Nc2ccc(N(C)C)cc2)cs1 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][S][Ring2][Ring1][C] | c14ccc5cc1.Cc1nc6cs1.C6C3=O.N5(C)C.N34 |
CHEMBL1365423 | CCc1cccc(C)c1NC(=O)C1=C(C)C(=O)OC12CCC(C)CC2 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | C3(=O)C1=C(C)C(=O)OC12CCC(C)CC2.c15cccc(C)c14.CC5.N34 |
CHEMBL1365424 | Cc1ccc(CN2CCNC(=O)C2CC(=O)NCC(F)(F)F)o1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][=Branch1] | N14CCNC(=O)C16.Cc1ccc7o1.C5C(F)(F)F.C6C3=O.C47.N35 |
CHEMBL4942882 | CCn1nccc1C(=O)N1CCOc2ccc(NC(=O)COC)cc2C1 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][=C][Ring1][N][C][Ring1][P] | N13CCOc2ccc6cc2C1.n18nccc17.C4(=O)C5.C37=O.CC8.N46.O5C |
CHEMBL4942883 | COCC(=O)Nc1cc(C(=O)N(C[C@H]2CCC(=O)N2)C(C)C)c2c(c1)ncn2Cc1ccc(F)cc1 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][N][C][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][Branch1][C][C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring1][N][=C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c19cc%10c2c(c1)ncn2%11.c14ccc(F)cc1.C1%12CCC(=O)N1.C6C3=O.C5%10=O.N578.C8(C)C.CO6.N39.C7%12.C%114 |
CHEMBL4942884 | CCn1nc(CO)c2c1CCN(C(=O)C[C@H]1CCOC1)C2 | [C][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@H1][C][C][O][C][Ring1][Branch1][C][Ring1][=C] | n14nc5c2c1CCN3C2.C16CCOC1.C3(=O)C6.CC4.C5O |
CHEMBL1365425 | Cc1noc2ncnc(Sc3c(Cl)cccc3Cl)c12 | [C][C][=N][O][C][=N][C][=N][C][Branch1][=C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C][Ring1][#C] | Cc1noc2ncnc4c12.c15c(Cl)cccc1Cl.S45 |
CHEMBL1365426 | CCc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch1] | C7Nn1cnnc18.c16ccc7cc1.C5C3=O.C4(C)(C)C.CC6.S58.N34 |
CHEMBL1365427 | N#Cc1cccc(NC(=O)N2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][N] | N16CCC2(CCCN7C2)C1.S7(=O)(=O)c1ccccc1.N#Cc1cccc8c1.C56=O.N58 |
CHEMBL1365429 | CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1ccc(-c2ccc(Cl)cc2)o1 | [C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N] | c16ccc(F)cc1.c18ccc(Cl)cc1.c17ccc8o1.C5C3=O.CN45.C47=O.N36 |
CHEMBL4942948 | CCCNC(=O)c1cc2c(=O)[nH]c(C)cn2n1 | [C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][C][=C][N][Ring1][Branch2][N][=Ring1][O] | c15cc2c(=O)[nH]c(C)cn2n1.CCC4.C35=O.N34 |
CHEMBL4942949 | CCN1CCN(c2c(CN(C(=O)NC3CCCCC3)C(C)C)c(C)nn2-c2cccc(F)c2)CC1 | [C][C][N][C][C][N][Branch2][Ring2][S][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring2][Ring1][P] | c19c%11c(C)nn1%12.N16CCN9CC1.c1%12cccc(F)c1.C1%10CCCCC1.N478.C45=O.C8(C)C.CC6.C7%11.N5%10 |
CHEMBL4942950 | COc1ccc(-c2cc(C(=O)NCCc3ccccn3)[nH]n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1][O][C] | c15ccc%10cc16.c1%10cc8[nH]n1.c19ccccn1.C48=O.C7C9.CO5.N47.O6C |
CHEMBL1367253 | O=C(c1c(F)cccc1F)N(C1CCCCC1)C1CCCCC1 | [O][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c15c(F)cccc1F.C13CCCCC1.C14CCCCC1.O=C25.N234 |
CHEMBL1367254 | O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 | [O][=S][=Branch1][C][=O][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] | O=S4(=O)c1ccc2c(c1)OCCO2.c15nc6nc2ccccc12.N14CCN5CC1.c16ccccc1 |
CHEMBL1367255 | CC(Cc1ccccn1)NC(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c19ccc6cc1.C15CCN8CC1.c1%10ccccn1.c1%11ccccn1.CC7C%10.C49=O.N47.O56.C8%11 |
CHEMBL1367256 | COc1ccc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][O][P][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | O4P(C)(=O)Nc1ccc5cc1.c13ccc4cc1.S5C(F)(F)F.CO3 |
CHEMBL4943013 | COC1CCC(NC(=O)Nc2cc(F)ccc2OC(F)F)C1 | [C][O][C][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][C][Ring2][Ring1][Ring2] | c17cc(F)ccc16.C15CCC8C1.O6C(F)F.C34=O.CO5.N38.N47 |
CHEMBL4943014 | Cc1n[nH]c2c1CN(C(=O)c1ccc3c(c1)OCC(=O)N3)CC2 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | c15ccc2c(c1)OCC(=O)N2.Cc1n[nH]c2c1CN4CC2.C45=O |
CHEMBL4943015 | CCC[C@H]1CN(C(=O)c2n[nH]c3ccc(OC)cc23)C[C@@H]1NC(C)=O | [C][C][C][C@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2][C][C@@H1][Ring2][Ring1][C][N][C][Branch1][C][C][=O] | c18n[nH]c2ccc6cc12.C19CN4CC17.CCC9.C48=O.C5(C)=O.O6C.N57 |
CHEMBL4943016 | C=CCN(c1ccccc1)S(=O)(=O)C[C@H](C)OC | [C][=C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch1][C][C][O][C] | S4(=O)(=O)CC2C.c15ccccc1.C=CC3.N345.O2C |
CHEMBL4943017 | COCCNS(=O)(=O)c1cc(CN2C(=O)C3CCCCC3C2=O)ccc1C | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][C][=C][Ring2][Ring1][C][C] | S6(=O)(=O)c1cc8ccc1C.N17C(=O)C2CCCCC2C1=O.C4C5.CO4.N56.C78 |
CHEMBL4943018 | C[C@H](N(C)C(=O)c1ccncc1)C(C)(C)C | [C][C@H1][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | CC3C(C)(C)C.c14ccncc1.N23C.C24=O |
CHEMBL1367258 | COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2nccs2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][Branch1][#Branch2][C][C][=C][C][=C][N][Ring1][Branch1][C][=N][N][=C][Ring1][N][S][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][N] | c15ccc%10cc1.n1%10c8nnc1%11.c19cccn1C.c17nccs1.C6C4=O.CO5.C89.S6%11.N47 |
CHEMBL1367259 | COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(O)cc2)C1=O | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][/C][=Branch1][=N][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][=O] | C3(=O)C1=C(C)N4C=5C1=O.C=5c1ccc(O)cc1.c14ccc(C)cc1.CO3 |
CHEMBL1369278 | COc1ccc(Cl)cc1C(=O)NNC(=O)c1[nH]nc2ccccc12 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] | c14[nH]nc2ccccc12.c13ccc(Cl)cc15.C5(=O)NNC4=O.CO3 |
CHEMBL1369279 | COc1ccc(C2OC(=O)Cc3cc(OC)c(OC)cc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c14ccc(C2OC(=O)Cc3cc5c6cc32)cc1.CO4.O5C.O6C |
CHEMBL4943095 | CCCCC(CC)CNC(=O)[C@H]1CCC(=O)N1 | [C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | CCCCC(C3)CC.C14CCC(=O)N1.C24=O.N23 |
CHEMBL4943096 | O=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCC(C(=O)N2CCCCCC2)CC1 | [O][=C][Branch2][Ring1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][P][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C] | c16cc8c5s1.N13CCC7CC1.N14CCCCCC1.c18ccccc1.N15CCOCC1.O=C36.C47=O |
CHEMBL4943097 | Cc1cc(C)nc(-c2ccc(C(=O)NCCN3CCCC[C@@H]3CO)cc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][C][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch2] | Cc1cc(C)nc9n1.c19ccc7cc1.N16CCCCC18.C47=O.C5C6.N45.C8O |
CHEMBL4943098 | CC1CC(NCCc2ccccc2F)CN1Cc1ccccc1 | [C][C][C][C][Branch1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1CC5CN14.c16ccccc1F.c17ccccc1.C3C6.N35.C47 |
CHEMBL4943099 | Cc1ccc(-c2noc(Cn3ncn(C)c3=O)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][N][N][=C][N][Branch1][C][C][C][Ring1][=Branch1][=O][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.n14ncn(C)c1=O.c16noc5n1.C45 |
CHEMBL4943100 | C[C@H]1C(=O)N(C)CCN1Cc1cc(C(C)(C)C)on1 | [C][C@H1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Ring1][Branch2][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][=Branch2] | CC1C(=O)N(C)CCN12.c13cc4on1.C4(C)(C)C.C23 |
CHEMBL4943101 | CCn1c(=O)c(N2CCC[C@H](C(=O)NCCc3c[nH]c4ccccc34)C2)nc2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][P][N][C][C][C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C] | n19c(=O)c7nc2ccccc21.c1%10c[nH]c2ccccc12.N17CCCC8C1.C58=O.C6C%10.CC9.N56 |
CHEMBL4943102 | Cc1cc(Cl)ccc1OCc1nc(-c2ccc3c(c2)nnn3CCC(=O)N2CCCC2)no1 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][O][Ring2][Ring1][#Branch1] | c19ccc2c(c1)nnn27.Cc1cc(Cl)ccc16.c18nc9no1.C7CC4=O.N14CCCC1.O56.C58 |
CHEMBL4943103 | Cc1cccc(Cn2nc(C)cc2NC(=O)[C@H]2CC[C@@H](O)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cccc7c1.n16nc(C)cc14.C15CCC(O)CC1.C35=O.C67.N34 |
CHEMBL1369406 | CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | c14ccc(C2(c3ccc5cc3)OC(=O)c3cc6ccc32)cc1.CN4C.N5(C)C.N6(C)C |
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