ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4942872 | Cc1oc2ncnc(NC(=O)c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)c2c1C | [C][C][O][C][=N][C][=N][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][Ring1][P][=C][Ring2][Ring1][#Branch2][C][=Ring2][Ring1][=N][C] | Cc1oc2ncnc8c2c1C.c19ccc7cc1.c16ccc%10cn1.C%10(F)(F)F.C59=O.N58.O67 |
CHEMBL4942873 | O=C(O)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] | c14nc5nc6n1.c18ccc7cc1.N15CCCCC1.N16CCCCC1.O=C8O.N47 |
CHEMBL4942874 | Cc1ccc(CC(=O)Nc2[nH]nnc2C(=O)N2CCCC2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][NH1][N][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc7cc1C.c15[nH]nnc16.N14CCCC1.C7C3=O.C46=O.N35 |
CHEMBL4942875 | Cc1cc(Cl)ccc1OCC(=O)Nc1sc2c(c1C#N)CCCCC2 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][C][C][Ring1][#Branch2] | c16sc2c(c1C#N)CCCCC2.Cc1cc(Cl)ccc15.C4C3=O.O45.N36 |
CHEMBL4942876 | Cc1cncc(NC(=O)[C@@H](N)C(F)(F)F)c1 | [C][C][=C][N][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C] | C2(=O)C(N)C(F)(F)F.Cc1cncc3c1.N23 |
CHEMBL4942877 | Cc1[nH]nc2c1N[C@H](c1cc(F)ccc1Br)NC2=O | [C][C][NH1][N][=C][C][=Ring1][Branch1][N][C@H1][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][N][C][Ring1][=C][=O] | Cc1[nH]nc2c1NC3NC2=O.c13cc(F)ccc1Br |
CHEMBL4942878 | CCN(CC)CCCNC(=O)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1 | [C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c1%12ccc2ccnc%10c2c1.N1%10CCN%11CC1.c1%11ccccc1F.C8CC9.N678.C5%12=O.CC6.C7C.N59 |
CHEMBL1369550 | CC(=O)N1CCN=C1SCc1ccccc1Cl | [C][C][=Branch1][C][=O][N][C][C][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | N12CCN=C1S3.c14ccccc1Cl.CC2=O.C34 |
CHEMBL1369551 | Nn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1-c1ccccc1F | [N][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Nn1c8nnc19.c19ccccc1F.C17CCCC1.C6C3=O.C45=O.S68.N34.N57 |
CHEMBL1369552 | CNCc1ccccc1Sc1cccc(O)c1 | [C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c13ccccc14.c15cccc(O)c1.CN2.C23.S45 |
CHEMBL1369553 | O=C(Nc1cccc(NC(=S)NC(=O)c2cccs2)c1)c1ccccc1 | [O][=C][Branch2][Ring1][=C][N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc6c1.c18ccccc1.N6C(=S)N4.c17cccs1.O=C38.C47=O.N35 |
CHEMBL4942939 | Cc1cc(C)c(C(=O)N[C@@H](CC2CC2)C(=O)O)s1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][S][Ring1][P] | Cc1cc(C)c5s1.C4(C6)C(=O)O.C35=O.C16CC1.N34 |
CHEMBL4942940 | CCn1ccnc1CN1CCC[C@H](CCC(=O)N(C)C2CCN(C)CC2)C1 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] | N14CCCC8C1.C15CCN(C)CC1.n16ccnc17.C8CC3=O.N35C.CC6.C47 |
CHEMBL4942941 | CCCCN(C)C(=O)Cn1cccc(S(=O)(=O)N2CCC(C)CC2)c1=O | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][S][=O] | n16cccc(S5(=O)=O)c1=O.N15CCC(C)CC1.CCCC4.C3(=O)C6.N34C |
CHEMBL4942942 | CCC(=O)Nc1ccc2c(c1)c(=O)n(-c1ccccc1)n2CC(=O)NC1CCCC1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c15ccc2c(c1)c(=O)n8n27.c18ccccc1.C16CCCC1.CCC3=O.C7C4=O.N35.N46 |
CHEMBL4942944 | CCC(C)Nc1ncnc2sc(C3COc4ccccc4O3)cc12 | [C][C][C][Branch1][C][C][N][C][=N][C][=N][C][S][C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=C][C][Ring2][Ring1][Ring1][=Ring1][#C] | c16ncnc2sc7cc12.C17COc2ccccc2O1.CCC5C.N56 |
CHEMBL3353830 | CCCCn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21 | [C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][=C][Ring1][S][Ring2][Ring1][#Branch1] | n15c2ccccc2c2nnc7nc21.c16ccccc1C#N.CCCC5.S47.C46 |
CHEMBL1370564 | Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC(=O)NCc3ccco3)c2n1 | [C][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2] | Cc1ccc2c(Cl)cc(Cl)c8c2n1.c1%10ccco1.C7C4=O.C56=O.O78.N45.N69.C9%10 |
CHEMBL1370565 | CC(=O)N1c2ccc(C)cc2C(c2ccccc2)CC1C | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C] | N13c2ccc(C)cc2C(c2ccccc2)CC1C.CC3=O |
CHEMBL4943006 | CC(C)N(C(=O)c1n[nH]c2ccc(Cl)cc12)C1CC1 | [C][C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c16n[nH]c2ccc(Cl)cc12.CC4C.N345.C36=O.C15CC1 |
CHEMBL4943007 | CCOc1ccccc1CNC(=O)C1CCN(c2ccc(-c3cccs3)nn2)CC1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][O][C][C][Ring1][P] | c16ccccc1%10.C19CCN8CC1.c18ccc%11nn1.c1%11cccs1.C49=O.CC5.O56.C7%10.N47 |
CHEMBL4943008 | Cc1oc(Br)cc1C(=O)N1CCCC[C@H]1c1nc(=O)[nH][nH]1 | [C][C][O][C][Branch1][C][Br][=C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][=Branch1][C][=O][NH1][NH1][Ring1][=Branch1] | Cc1oc(Br)cc13.N12CCCCC14.c14nc(=O)[nH][nH]1.C23=O |
CHEMBL1370567 | Cc1ccc(NC(=O)CN(C)C(=O)COc2cccc3cccnc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] | c17cccc2cccnc12.Cc1ccc9cc1.C4(=O)C8.C5(=O)C6.N58C.N49.O67 |
CHEMBL1370568 | CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)Nc1ccccc1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C8CCCC9.c1%11[nH]cnc13.c1%10ccccc1.CC7(C)C.C24=O.C5%11=O.C63=O.O27.N48.N59.N6%10 |
CHEMBL1370569 | COc1cc(Cc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][P][C][C][=N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][NH1][Ring2][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C] | c19nc2cc(S8(=O)=O)ccc2[nH]1.c15cc%10cc6c17.N18CCOCC1.CO5.C9%10.O6C.O7C |
CHEMBL4943086 | O=C(c1nc2ccc(F)cc2[nH]1)N1C[C@H]2CCC[C@@H](C2)C1 | [O][=C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][N][C][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2] | c14nc2ccc(F)cc2[nH]1.N13CC2CCCC(C2)C1.O=C34 |
CHEMBL4943087 | Cc1n[nH]c(C)c1CNC(=O)N1CCc2c(F)cc(F)cc2C1 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][Ring1][N] | N14CCc2c(F)cc(F)cc2C1.Cc1n[nH]c(C)c16.C34=O.C56.N35 |
CHEMBL4943088 | Cc1nccn1CCN(C)Cc1ccc(Cl)c(F)c1 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(Cl)c(F)c1.Cc1nccn14.C4C2.N23C.C35 |
CHEMBL4943089 | Cc1ccc([C@H](CNC(=O)c2ccccc2F)N2CCC(C)CC2)o1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][O][Ring2][Ring1][Branch2] | c16ccccc1F.N14CCC(C)CC1.Cc1ccc7o1.C47C5.C36=O.N35 |
CHEMBL4943090 | C[C@@H](Cc1cccc(Br)c1)NCCN1C(=O)CNC1=O | [C][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O] | c15cccc(Br)c1.N14C(=O)CNC1=O.CC2C5.C3C4.N23 |
CHEMBL4943091 | C=CCC[C@H](O)CN1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2ccccc2F)CC1 | [C][=C][C][C][C@H1][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][P][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][Ring1][C][C][=C][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][N] | c15nc9nc6c17.C=CCCC(O)C4.N14CCN5CC1.c18ccccc1F.c19ccccc1.C6C.C78 |
CHEMBL1370685 | Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccccc2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][Ring2][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][=C][=O] | Cn1c(=O)c2c(nc9n27)n(C)c1=O.c16ccc(F)cc1.c18ccccc1.C5C4=O.S59.N46.C78 |
CHEMBL1370686 | COc1cc(C(=O)NCC2CCCO2)cc(OC)c1OC | [C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | c14cc8cc5c16.C19CCCO1.C38=O.CO4.N37.C79.O5C.O6C |
CHEMBL1365534 | CCc1nc2nc(C)cc(Nc3ccc(Br)cc3F)n2n1 | [C][C][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][N][Ring1][S][N][=Ring2][Ring1][Ring1] | c16nc2nc(C)cc4n2n1.c15ccc(Br)cc1F.CC6.N45 |
CHEMBL1365535 | CC(=O)c1c(N)nc(-c2ccccc2)nc1S | [C][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][S] | c13c(N)nc4nc1S.c14ccccc1.CC3=O |
CHEMBL1365537 | COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2COC(=O)CC/C(C)=N/OCC[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][=N][O][C@H1][C][=C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Ring1][N][C][O][C][=Branch1][C][=O][C][C][/C][Branch1][C][C][=N][/O][C][C][C@@H1][C][=C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=... | C4(=O)CCC(C)=NO%13.C1%15C=CC9OC16.C17C=CC%16C8O1.c1%17ccc5cc1.c19ccccc1.C%13C7.C%10(C)=O.C%11(C)=O.CO%17.O%155.C%126.O4%12.O%10%16.C%148.O%11%14 |
CHEMBL1365538 | Cc1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][C][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2][Cl] | S5(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCCC3.Cc1ccc6cc1Cl.N56 |
CHEMBL1365539 | COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1C | [C][O][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N][C] | S7(=O)(=O)c1ccc2c(c1)OCCO2.c15ccc(S6(=O)=O)cc1C.N16CCN7CC1.CO5 |
CHEMBL4943221 | CNc1cc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)ccn1 | [C][N][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2][=C][C][=N][Ring1][P] | C16CCC2CCCC12.c15cc7ccn1.C47=O.CN5.N46 |
CHEMBL4943222 | CCCn1ncc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1C1CC1 | [C][C][C][N][N][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][#C][C][C][C][Ring1][Ring1] | n16ncc5c17.C14CCS(=O)(=O)C1.CCC6.C35=O.C17CC1.N34 |
CHEMBL4943223 | COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)Nc1ccc(F)c(F)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc8cc1S5(=O)=O.c18ccc(=O)n7n1.c16ccc(F)c(F)c1.c17c(C)noc1C.CO4.N56 |
CHEMBL4943224 | CCCc1cnc(C)nc1N1CCN[C@H](C(=O)NC2CC2)C1 | [C][C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][C][N][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N] | c17cnc(C)nc14.N14CCNC6C1.CCC7.C36=O.C15CC1.N35 |
CHEMBL4943225 | CN(C(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl)c1ccccc1 | [C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc6cc1Cl.N16C(=O)CCS1(=O)=O.c14ccccc1.CN34.C35=O |
CHEMBL1367242 | Cc1ccc(C(=O)CCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][=Branch2] | C4(=O)CCC(=O)NN1C(=O)NC2(CCCCC2)C1=O.Cc1ccc4cc1 |
CHEMBL1367243 | CCOC(=O)C1CCCN(C(=O)CSc2nc(C)cc(C)n2)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][Ring2][Ring1][C] | c18nc(C)cc(C)n1.C17CCCN4C1.C4(=O)C6.C37=O.CC5.O35.S68 |
CHEMBL1367244 | CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][N][Ring1][=C][C][C][=C][Ring2][Ring1][Branch2] | c17cc(S5(=O)=O)cn1C.c18ccc6cc1.N15CCCCC1.CC8C.C47=O.N46 |
CHEMBL1367372 | Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCCn2ccnc2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring2][Ring1][#C] | Cc1ccc(C)c(S7(=O)=O)c1.N17CCCOC19.C3(=O)C4=O.n18ccnc1.C6CC8.C59.N35.N46 |
CHEMBL4943285 | CC1(C)CN(C(=O)c2ccc(F)cc2F)CC[S@+]1[O-] | [C][C][Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][S@+1][Ring1][P][O-1] | CC1(C)CN3CC[S+]1[O-].c14ccc(F)cc1F.C34=O |
CHEMBL4943286 | C1=CCN(c2nc(-c3ccncc3)nc3c2CCNCC3)C1 | [C][=C][C][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][N][C][C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1] | c14nc5nc2c1CCNCC2.c15ccncc1.C1=CCN4C1 |
CHEMBL4943287 | COc1cccc(CN2CCC[C@@]3(CCN(c4ncccc4C(N)=O)C3)C2)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][N][C][C][C][C@@][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch2][O][C] | N17CCCC2(CCN8C2)C1.c15cccc%10c16.c18ncccc19.C9(N)=O.CO5.C7%10.O6C |
CHEMBL4943288 | CC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)[C@H]2CCOC2)CC1 | [C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Ring1][=C][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][=C] | CC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N1CCCN3CC1.C14CCOC1.C34=O |
CHEMBL4943289 | CN(CC(=O)Nc1ccc2c(c1)OCO2)C1CCCCC1 | [C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)OCO2.C16CCCCC1.C4C3=O.CN46.N35 |
CHEMBL4943290 | CNC(=O)OC[C@H]1CCCCN1C(=O)c1cc(C)nc2c1cnn2C | [C][N][C][=Branch1][C][=O][O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C] | c17cc(C)nc2c1cnn2C.C18CCCCN15.C34=O.C57=O.CN4.O36.C68 |
CHEMBL4943291 | CN(C)c1ccc(NC(=O)C(=O)N2CCC[C@@H]2Cn2ccnc2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c15ccc6cc1.N14CCCC18.C3(=O)C4=O.n17ccnc1.CN5C.N36.C78 |
CHEMBL4943292 | COCCO[C@H]1CN(C2CCN(S(C)(=O)=O)CC2)C12CCCCC2 | [C][O][C][C][O][C@H1][C][N][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][Ring1][=C][C][C][C][C][C][Ring1][=Branch1] | C15CN7C12CCCCC2.C17CCN6CC1.S6(C)(=O)=O.C3C4.CO3.O45 |
CHEMBL4943293 | Cc1cc(O[C@H]2CCN(C(=O)c3ccc(=O)n(C)n3)C2)nc(C)n1 | [C][C][=C][C][Branch2][Ring1][=C][O][C@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][Ring1][#C][=N][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] | Cc1cc5nc(C)n1.c17ccc(=O)n(C)n1.C16CCN4C1.C47=O.O56 |
CHEMBL1367373 | CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl | [C][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Cl] | c17cc(S(C)(=O)=O)ccc1Cl.c16sc(C)c(C)c18.C5C4=O.CC3=O.C28=O.N36.O25.N47 |
CHEMBL1367374 | O=C(CSCc1ccc(Cl)cc1)N1CCOCC1 | [O][=C][Branch1][#C][C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc(Cl)cc1.N12CCOCC1.O=C2C3.S34.C45 |
CHEMBL1367375 | Cc1sc(NC(=O)C2CCCCC2C(=O)O)c(C(N)=O)c1-c1ccccc1 | [C][C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1sc4c7c18.C15CCCCC16.c18ccccc1.C35=O.C6(=O)O.C7(N)=O.N34 |
CHEMBL1367376 | CN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)Cc1ccccc1 | [C][N][Branch2][Ring2][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C18CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1.c19ccccc1.C5CC6.CN57.C48=O.N46.C79 |
CHEMBL4943354 | Cc1csc(S(=O)(=O)N2CCOC[C@@H](CN(C)C)C2)c1 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][Ring1][O][=C][Ring2][Ring1][Ring1] | Cc1csc(S4(=O)=O)c1.N14CCOCC5C1.N3(C)C.C35 |
CHEMBL4943355 | Cc1cc(C)nc(CN(C)C(=O)c2cccc(O)n2)c1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | Cc1cc6nc(C)c1.c15cccc(O)n1.N34C.C35=O.C46 |
CHEMBL4943356 | Cc1ccc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc(Cl)cc2)c1 | [C][C][=C][C][=C][N+1][Branch2][Ring2][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][O] | Cc1ccc[n+](-c2nc3ccccc3nc25)c1.S4(=O)(=O)c1ccc(Cl)cc1.[N-]45 |
CHEMBL4943357 | CCOC(=O)C1CCCCN1C(=O)CC1(c2ccccc2OC)CC(=O)N(C2CCCC2)C1=O | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring1][=O] | C18%10CC(=O)N9C1=O.C17CCCCN14.c1%10ccccc16.C19CCCC1.C4(=O)C8.C37=O.CC5.O35.O6C |
CHEMBL4943358 | Cc1cccc(Nc2nc(-c3ccc4c(c3)oc(=O)n4C)cs2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][S][Ring1][S][=C][Ring2][Ring1][#Branch1] | c17ccc2c(c1)oc(=O)n2C.Cc1cccc6c1.c15nc7cs1.N56 |
CHEMBL4943359 | CCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)n1 | [C][C][C][C][=C][Branch1][Ring1][C][C][N][Branch2][Ring1][P][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][O] | c18nc2c(c(=O)[nH]c(=O)n2C)n14.c15cc6n8n1.c17ccccc1.C4C7.CC5.C6C |
CHEMBL4943360 | O=C1C(CC(=O)N2CCCC[C@H]2c2cccnc2)N=C(O)N1CCc1ccccc1 | [O][=C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Branch1][C][O][N][Ring2][Ring1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C5N=C(O)N14.N13CCCCC17.c17cccnc1.c16ccccc1.C5C3=O.C4C6 |
CHEMBL1369393 | O=C(O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(S)=Nc2ccc(Br)cc2)c1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][N][C][Branch2][Ring1][C][N][C][Branch1][C][S][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#C] | N14CC2CC(C1)c1cccc(=O)n1C2.N5C(S)=Nc1ccc(Br)cc1.c16ccc4c5c1.O=C6O |
CHEMBL1369394 | COc1cc(C(=O)Nc2cc(C)c(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][P][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N][O][C] | c1%11nc2cc(Cl)ccc2o1.c16cc%10cc7c18.c19cc%11c(O)c(C)c1.C5%10=O.CO6.N59.O7C.O8C |
CHEMBL1369395 | O=C1C2CC=CCC2C(=O)N1c1nc[nH]n1 | [O][=C][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][N][=C][NH1][N][=Ring1][Branch1] | O=C1C2CC=CCC2C(=O)N13.c13nc[nH]n1 |
CHEMBL4943442 | CC(C)(C)NCc1ccccc1OCC(=O)O | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O] | c16ccccc13.CC4(C)C.C2C(=O)O.N45.C56.O23 |
CHEMBL4943443 | Cn1cccc1-c1nnc(C2(C)CCOCC2)o1 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=N][N][=C][Branch1][N][C][Branch1][C][C][C][C][O][C][C][Ring1][#Branch1][O][Ring1][N] | C14(C)CCOCC1.Cn1cccc13.c13nnc4o1 |
CHEMBL4943444 | Cc1ccnc2nc(C(=O)N3CCCC4(CCCCC4)C3)nn12 | [C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=N][N][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | N15CCCC2(CCCCC2)C1.Cc1ccnc2nc6nn12.C56=O |
CHEMBL4943445 | Cc1ccc(-c2nnc(C(C)N3CC4OCCN(C)C4C3)o2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][C][O][C][C][N][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][#Branch2][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | N15CC2OCCN(C)C2C1.Cc1ccc7cc1.c17nnc6o1.C56C |
CHEMBL1370576 | COc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c13ccc7cc1.c17ccc5n14.C5CC(=O)O.c16ccco1.CO3.C46 |
CHEMBL1370577 | COc1ccc(CCNC2CC(=O)N(CCc3ccccc3)C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch2] | C16CC(=O)N7C1=O.c14ccc8cc1.c19ccccc1.C8C5.C7C9.CO4.N56 |
CHEMBL1370694 | N=C1N=C(Nc2ccc(Cl)cc2)c2ccccc21 | [N][=C][N][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | N=C1N=C(N3)c2ccccc21.c13ccc(Cl)cc1 |
CHEMBL1370695 | CCCc1nc(O)c2nnn(Cc3ccccc3F)c2n1 | [C][C][C][C][=N][C][Branch1][C][O][=C][N][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][=N][Ring2][Ring1][C] | c15nc(O)c2nnn4c2n1.c16ccccc1F.CCC5.C46 |
CHEMBL1370696 | CCOc1cc(C(=O)NCCN2CCOCC2)cc(OCC)c1OCC | [C][C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][Ring2][O][C][C][=C][Ring2][Ring1][Ring2][O][C][C] | c18cc4cc9c1%10.N1%12CCOCC1.C34=O.C%11C%12.CC5.O58.N3%11.O69.C6C.O7%10.C7C |
CHEMBL4943517 | Cc1cnn([C@@H](C)CNc2ncnc3c2c(C)nn3C)c1 | [C][C][C][=N][N][Branch2][Ring1][Branch2][C@@H1][Branch1][C][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=Ring2][Ring1][Ring2] | c15ncnc2c1c(C)nn2C.Cc1cnn6c1.C6(C)C4.N45 |
CHEMBL4943518 | O=C(CCC1CCCC1)N1CCC(F)(C(=O)N2CCOCC2)CC1 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][C][C][Branch1][C][F][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C] | N13CCC5(F)CC1.N14CCOCC1.O=C3CC6.C16CCCC1.C45=O |
CHEMBL4943519 | COc1ccc(N2C(=O)c3ccccc3N[C@]23C(=O)N(C)c2ccccc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][O] | N15C(=O)c2ccccc2NC12C(=O)N(C)c1ccccc12.c14ccc5cc1.CO4 |
CHEMBL4943521 | CC(C)c1nccn1CC(=O)N1Cc2ncccc2N2CCC[C@H]2C1 | [C][C][Branch1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=C] | N13Cc2ncccc2N2CCCC2C1.c15nccn14.C4C3=O.CC5C |
CHEMBL4943522 | CCc1ccccc1NC(=O)Cn1cc(-c2ccccc2)c2ncn(CCOC)c(=O)c21 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][=Ring1][O][Ring2][Ring1][Ring2] | n16cc9c2ncn7c(=O)c21.c18ccccc15.c19ccccc1.C3(=O)C6.C7C4.CC8.N35.O4C |
CHEMBL1370697 | CCc1c(C)[n+]([O-])c2c([n+]1[O-])CCCCC2 | [C][C][C][=C][Branch1][C][C][N+1][Branch1][C][O-1][=C][C][=Branch1][Branch1][=N+1][Ring1][Branch2][O-1][C][C][C][C][C][Ring1][=Branch2] | c13c(C)[n+]([O-])c2c([n+]1[O-])CCCCC2.CC3 |
CHEMBL1370698 | O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)ccc(Nc3ccc(S(=O)(=O)O)cc3)c21 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch2][Ring2][Ring1][P] | O=C1c2ccccc2C(=O)c2c4ccc5c21.c16ccc(S(=O)(=O)O)cc1.C17CCCCC1.N47.N56 |
CHEMBL3353716 | COc1ccc(/C=C2\SC(c3ccc(C)cc3)N(C)C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][\S][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Branch1] | c14ccc(C=5)cc1.C1=5SC6N(C)C1=O.c16ccc(C)cc1.CO4 |
CHEMBL1365415 | Cn1cccc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 | [C][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.Cn1cccc18.C17CCCCC1.C58C3=O.c19cccs1.C4(=O)C9.N456.N37 |
CHEMBL4943607 | COCCN1C[C@@H](Cc2ccc(O)c(C)c2)CC1=O | [C][O][C][C][N][C][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][=C][=O] | c16ccc(O)c(C)c1.N14CC5CC1=O.C3C4.CO3.C56 |
CHEMBL1365416 | COC(=O)CN1C(=S)N(c2ccc(F)cc2)C(=O)C1CC(=O)Nc1ccc(F)cc1 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=S][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N15C(=S)N8C(=O)C17.c18ccc(F)cc1.c16ccc(F)cc1.C3(=O)C5.C7C4=O.CO3.N46 |
CHEMBL1365417 | Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1ccc2c(c1)OCO2 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.Cc1cc4c(C)n16.c17nnnn15.c15ccccc1.C4(=O)C3.S37 |
CHEMBL1365418 | COc1ccc2[nH]c3nc(SCC(=O)Nc4cccc(NC(C)=O)c4)nnc3c2c1 | [C][O][C][=C][C][=C][NH1][C][=N][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][=N][N][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N] | c17ccc2[nH]c3nc%11nnc3c2c1.c19cccc%10c1.C8C5=O.C6(C)=O.CO7.S8%11.N59.N6%10 |
CHEMBL1365419 | COc1cc(NC(C)=O)ccc1-c1cc2ccccc2oc1=O | [C][O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c16cc2ccccc2oc1=O.c14cc5ccc16.C3(C)=O.CO4.N35 |
CHEMBL4943672 | C=CCN(Cc1ccccc1OCC)C(=O)CCC(F)(F)F | [C][=C][C][N][Branch1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)CCC(F)(F)F.c17ccccc14.C=CC5.N256.C67.O34.C3C |
CHEMBL4943673 | COC1CCCN(C(=O)CC2(c3ccc(-c4ccccc4)cc3)CC(=O)N(C3CC3)C2=O)C1 | [C][O][C][C][C][C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Branch1][=O][C][Ring2][Ring1][#C] | C179CC(=O)N8C1=O.C16CCCN5C1.c19ccc%10cc1.c1%10ccccc1.C5(=O)C7.C18CC1.CO6 |
CHEMBL4943674 | O=C1Nc2c(-c3ccc(Cl)cc3)cnn2C[C@@H]1CC(=O)N1CCCC1 | [O][=C][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][N][Ring1][N][C][C@@H1][Ring1][S][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | O=C1Nc2c6cnn2CC15.c16ccc(Cl)cc1.N14CCCC1.C5C4=O |
CHEMBL4943675 | COCCOc1ccnc(-c2noc([C@@H]3CCCN3Cc3cccc(OC)c3)n2)c1 | [C][O][C][C][O][C][=C][C][=N][C][Branch2][Ring1][S][C][=N][O][C][Branch2][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] | c16ccnc%11c1.c19cccc7c1.c1%11noc%10n1.C1%10CCCN18.C4C5.CO4.O56.C89.O7C |
CHEMBL4943676 | CCCn1nccc1S(=O)(=O)N1CCOC(C)(C)C1 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | n13nccc1S2(=O)=O.N12CCOC(C)(C)C1.CCC3 |
CHEMBL4943677 | O=C(Nc1ccc(Cl)c(Cl)c1)N1CCc2nc(-c3ccccc3)nc(N3CCCCC3)c2C1 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] | N15CCc2nc8nc6c2C1.c17ccc(Cl)c(Cl)c1.c18ccccc1.N16CCCCC1.O=C45.N47 |
CHEMBL4943678 | CC[C@H]1Cn2c(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc3c(Cl)ccc(c32)O1 | [C][C][C@H1][C][N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][=C][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][#Branch1][=C][Ring1][#Branch1][Ring2][Ring1][=Branch2][O][Ring2][Ring1][N] | C19Cn2c7cc3c(Cl)ccc(c32)O1.N15CCN6CC1.c18ccco1.C57=O.C68=O.CC9 |
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