ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4945231 | Cc1ccccc1[C@H]1CN(C(=O)c2c(C)nn(C)c2C)C[C@@H]1C(=O)O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][C@@H1][Ring1][#C][C][=Branch1][C][=O][O] | c15c(C)nn(C)c1C.Cc1ccccc16.C16CN3CC14.C35=O.C4(=O)O |
CHEMBL1306997 | COC(=O)c1ccc(Cn2nc(C)c(Br)c2C)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][N][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][=C][Ring1][#C] | n15nc(C)c(Br)c1C.c14ccc6cc1.C34=O.CO3.C56 |
CHEMBL1307128 | CNC(=O)c1ccccc1Sc1cccc2cccc(C(=O)O)c12 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=N][Ring1][=Branch2] | c17cccc2cccc5c12.c14ccccc16.C34=O.C5(=O)O.CN3.S67 |
CHEMBL1307129 | COc1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1][Cl] | n17c(=O)oc2ccccc21.c15ccc6cc1Cl.C4(=O)CCC7.CO5.N46 |
CHEMBL4945250 | O=C(O)c1cnc(C=Cc2cnc(C3CCC3)s2)s1 | [O][=C][Branch1][C][O][C][=C][N][=C][Branch2][Ring1][C][C][=C][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][S][Ring1][=Branch2][S][Ring1][S] | c14cnc(C=5)s1.C=5c1cnc6s1.C16CCC1.O=C4O |
CHEMBL1307130 | CC(=O)N1CCN(c2ccccc2NC(=O)c2cc(Br)ccc2Cl)CC1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][#Branch1] | c17cc(Br)ccc1Cl.N13CCN5CC1.c15ccccc16.CC3=O.C47=O.N46 |
CHEMBL1307131 | O=C(Nc1ccc(F)cc1F)Nc1sccc1-c1nc2ccccc2s1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][S][C][=C][C][=Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.c16ccc(F)cc1F.c15sccc17.O=C34.N36.N45 |
CHEMBL1170461 | CC(=O)OC1c2cc(C)cc(O)c2C(=O)c2c(O)cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc21 | [C][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][=C][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring1][N][O][C][Branch1][C][C][=O][C][=C]... | O4C1c2cc%10cc(O)c2C(=O)c2c(O)cc(C)cc21.C17OC(C)C(O)C8C19.CC4=O.C5(C)=O.C6(C)=O.O7%10.O58.O69 |
CHEMBL1172389 | CC(C)(C)c1cc(C(=O)Cn2c(NCCCO)nc3ccc(-c4ccccc4)cc32)cc(C(C)(C)C)c1O | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][N][C][Branch1][=Branch1][N][C][C][C][O][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring2][Ring1][Ring2][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2]... | n18c6nc2ccc%11cc21.c19cc7cc%10c1O.c1%11ccccc1.CC9(C)C.C7(=O)C8.C5CCO.C%10(C)(C)C.N56 |
CHEMBL1876894 | COC(C[C@@H](O)[C@@H](C)[C@@H](O)COCc1ccccc1)OC | [C][O][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | C25CC(O)C(C)C(O)C3.c16ccccc1.CO2.O34.C46.O5C |
CHEMBL1162278 | Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O | [C][N][C][=Branch1][C][=N][C][=C][N][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][S][=O] | Cn1c(=N)ccn4c1=O.C14OC3C(O)C1O.C3O |
CHEMBL4945272 | Cc1noc(C)c1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | Cc1noc(C)c14.C15CC(=O)N6C1.c16ccccc1.C35=O.N34 |
CHEMBL1170298 | O=C(COc1ccccc1/N=N/c1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | [O][=C][Branch2][Branch1][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/N][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][... | c1%15ccccc1N=Nc1ccccc1%16.C%17(C6)C%11=O.c16ccccc1.C3(C7)C(=O)O.c17ccccc1.C4(C8)C%12=O.c18ccccc1.C5(C9)C(=O)O.c19ccccc1.O=C2C%13.C%14C%10=O.O%13%15.O%14%16.N%10%17.N%113.N24.N%125 |
CHEMBL1310387 | COc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2C)o1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring2][Ring1][#Branch2] | N4C1CC(C)(C)Cc2c1cnn27.c17ccccc1C.c15ccc6o1.C46=O.CO5 |
CHEMBL1310388 | COc1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O] | N18C(=O)c2ccccc2C1=O.c15ccc7c6c1.C4(=O)CCCCC8.CO5.N47.O6C |
CHEMBL1310389 | Clc1cccc(Cl)c1CSc1nnc(-c2ccncc2)s1 | [Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][O] | Clc1cccc(Cl)c14.c15nnc6s1.c16ccncc1.C34.S35 |
CHEMBL4945283 | Cn1cc(-c2ccc(CN3CCCCC3)cc2)c(C#N)n1 | [C][N][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][Branch1][Ring1][C][#N][=N][Ring2][Ring1][Ring2] | Cn1cc6c(C#N)n1.c16ccc5cc1.N14CCCCC1.C45 |
CHEMBL4945284 | CCC(C)C(C)(O)CNC(=O)C(=O)Nc1c(F)cccc1F | [C][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | CCC(C)C(C)(O)C4.c15c(F)cccc1F.C2(=O)C3=O.N24.N35 |
CHEMBL4945285 | Cc1cc(Cl)ccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2c1 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][C][=C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch2][Ring1][#C][C][N][C][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][N][Ring2... | c19ccc2nc8c7n2c1.S6(=O)(=O)c1ccc(F)cc1.Cc1cc(Cl)ccc19.c18ccc(Cl)cc1.N15CCN6CC1.C57 |
CHEMBL1310391 | O=C(COC(=O)CCC(=O)c1cccs1)NC(=O)c1ccc(OC(F)F)cc1 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | C2(=O)CCC7=O.c18ccc6cc1.c17cccs1.O=C3C5.O6C(F)F.C48=O.O25.N34 |
CHEMBL1310392 | O=S(=O)(NC(=NC1CCCC1)C(F)(F)F)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Branch1][N][C][=Branch1][=Branch2][=N][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1] | N2C(=NC1CCCC1)C(F)(F)F.O=S2(=O)c1ccccc1 |
CHEMBL1308437 | COc1nc(N2CCCC2)nc(-n2nnc(C(C)=O)c2C)n1 | [C][O][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][S][N][N][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring2] | c13nc4nc6n1.n16nnc5c1C.N14CCCC1.C5(C)=O.CO3 |
CHEMBL1308438 | NC(=O)C1CC=CCC1C(=O)OCC(Cl)=C(Cl)Cl | [N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl] | C14CC=CCC15.C3C(Cl)=C(Cl)Cl.NC4=O.C25=O.O23 |
CHEMBL1308440 | CCC(C)[C@H](NC(=O)NCCCN1CCOCC1)C(=O)OC | [C][C][C][Branch1][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C] | CCC(C)C5C2=O.N17CCOCC1.C6CC7.C34=O.N35.N46.O2C |
CHEMBL1308441 | FC(F)(F)c1cccc(N2CCN(C(S)=NC3CCCCC3)CC2)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][Branch1][C][S][=N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch1] | N14CCN(C(S)=NC2CCCCC2)CC1.c15cccc4c1.FC5(F)F |
CHEMBL4945302 | Cc1cc(=O)c2cccc(C(=O)NCCNS(C)(=O)=O)c2[nH]1 | [C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][S][NH1][Ring2][Ring1][Branch1] | Cc1cc(=O)c2cccc7c2[nH]1.S6(C)(=O)=O.C37=O.C4C5.N34.N56 |
CHEMBL1308444 | CCN(CC)CCOc1nc(C)nc2c1oc1ccccc12 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c14nc(C)nc2c1oc1ccccc12.N567.C7C3.CC5.C6C.O34 |
CHEMBL1308445 | N#Cc1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][C] | N#Cc1cccc4c1.n13cc5ccc1=O.C5(F)(F)F.C34 |
CHEMBL1307136 | COc1ccc(CC(=O)Nc2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc8cc1S6(=O)=O.c17nc2ccccc2s1.N16CCOCC1.C8C4=O.CO5.N47 |
CHEMBL4945321 | Cc1cc(C(=O)NC(C)(C)[C@@H]2CCCCO2)oc1Br | [C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][O][C][=Ring1][P][Br] | Cc1cc5oc1Br.C16CCCCO1.C46(C)C.C35=O.N34 |
CHEMBL4945322 | COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cc1ccc(Br)cc1 | [C][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(S5(=O)=O)cc16.c17ccc(Br)cc1.N15CCOCC1.C3(=O)C7.CO4.N36 |
CHEMBL4945323 | C=CCN(Cc1nnn(C(C)(C)C)n1)c1ccccc1 | [C][=C][C][N][Branch2][Ring1][Ring1][C][C][N][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nnn5n1.c14ccccc1.C5(C)(C)C.C=CC2.N234.C36 |
CHEMBL4945324 | COC[C@H]1CCCN1C(=O)C[C@@H]1CCN2C[C@@H]1CCCOc1ccc(N(C)CCc3ccccn3)cc1CNCC2=O | [C][O][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][C][C][N][C][C@@H1][Ring1][=Branch1][C][C][C][O][C][=C][C][=C][Branch1][#C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][C][N][C][C][Ring2][Ring1][O][=O] | C1%10CCN2CC1CCCOc1ccc7cc1CNCC2=O.C18CCCN14.c19ccccn1.C4(=O)C%10.N67C.C6C9.CO5.C58 |
CHEMBL4945325 | O=S(=O)(c1ccc(Br)c(-c2nc3ccccc3o2)c1)N1CCCCC1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring1][S][N][C][C][C][C][C][Ring1][=Branch1] | O=S4(=O)c1ccc(Br)c5c1.c15nc2ccccc2o1.N14CCCCC1 |
CHEMBL4945326 | COc1cc2c(cc1C(=O)N[C@@H]1COCC[C@@H]1OCCN(C)C)CCC2 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][C][C][C][Ring2][Ring1][=Branch1] | c16cc2c(cc19)CCC2.C18COCCC15.C39=O.C4C7.N7(C)C.CO6.N38.O45 |
CHEMBL1307137 | COc1ccc(-c2noc(CN3CCCC(OCc4ccccn4)C3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][=N][O][C][Branch2][Ring1][=Branch1][C][N][C][C][C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | c17ccc%11cc1.N18CCCC6C1.c1%11noc9n1.c1%10ccccn1.CO7.C89.O56.C5%10 |
CHEMBL1307138 | CCN(CC)S(=O)(=O)c1cc(-c2nnc(-c3ccc(Br)cc3)o2)ccc1Br | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][Ring1][N][=C][C][=C][Ring2][Ring1][C][Br] | S6(=O)(=O)c1cc7ccc1Br.c18ccc(Br)cc1.c17nnc8o1.N456.CC4.C5C |
CHEMBL4945358 | CCN(C(C)=O)c1nc(CN(C)Cc2cc(C)on2)cs1 | [C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=N][C][Branch1][P][C][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][S][Ring1][#C] | c17nc8cs1.c19cc(C)on1.N347.C3(C)=O.N56C.CC4.C58.C69 |
CHEMBL4945359 | COCCN1C[C@H]2CN(Cc3cnn(C)c3)CCN2C1=O | [C][O][C][C][N][C][C@H1][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][N][Ring1][=N][C][Ring1][S][=O] | N16CC2CN5CCN2C1=O.c17cnn(C)c1.C4C6.CO4.C57 |
CHEMBL4945360 | Cn1ccnc(NCCc2c[nH]c3ccc(Br)cc23)c1=O | [C][N][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O] | c16c[nH]c2ccc(Br)cc12.Cn1ccnc5c1=O.C4C6.N45 |
CHEMBL4945361 | CN1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1 | [C][N][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][C][C][Ring2][Ring1][Branch2] | c16cccc(S5(=O)=O)c1.CN1CCCN4CC1.N15CCCCC1.C46=O |
CHEMBL4945362 | CCc1ccc(CN2CC[C@H]3CN(C(C)=O)C[C@@]3(CO)C2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][C@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@@][Ring1][Branch2][Branch1][Ring1][C][O][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | N15CCC2CN4CC26C1.c17ccc8cc1.C4(C)=O.CC7.C58.C6O |
CHEMBL1307141 | CCOc1ccc(CNCc2cccnc2)cc1 | [C][C][O][C][=C][C][=C][Branch1][N][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c14ccc7cc1.c18cccnc1.CC3.O34.C57.N56.C68 |
CHEMBL1307273 | N#Cc1ccccc1S(=O)(=O)N1CCN(c2cnccn2)CC1 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N#Cc1ccccc1S3(=O)=O.N13CCN4CC1.c14cnccn1 |
CHEMBL1165723 | C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O | [C][=C][C][N][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O] | N3C1=C(Cl)C(=O)c2ccccc2C1=O.C=CC3 |
CHEMBL1170841 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCNC1=NCCCN1)C(C)(C)C)C(=O)O | [C][C][Branch1][C][C][C][C@H1][Branch2][#Branch1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][... | CC(C)CC%11C(=O)O.C2(=O)C%12C(C)(C)C.C9(=O)C%14CCC3.c16ccc(O)cc1.C%10(=O)CCCC4.N4C1=NCCCN1.C7(=O)C%13C6.C15CCCN19.N3C(=N)N.C85=O.N2%11.N7%12.N8%13.N%10%14 |
CHEMBL4945382 | CN(Cc1c[nH]nc1C(C)(C)C)[C@@H]1COC[C@H]1O | [C][N][Branch1][P][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][O] | c15c[nH]nc14.C13COCC1O.C4(C)(C)C.CN23.C25 |
CHEMBL4945383 | COCc1nc(CCNC(=O)CC(C)C)no1 | [C][O][C][C][=N][C][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=N][O][Ring1][=C] | c15nc6no1.C2(=O)CC(C)C.C6C4.CO3.C35.N24 |
CHEMBL1161497 | CCCCCCCC(=O)NC1C(O)CC(OC)(C(=O)O)OC1[C@H](O)[C@H](O)CO | [C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C][Ring1][N][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O] | C14C(O)CC35OC16.CCCCCCCC2=O.C6(O)C(O)CO.C5(=O)O.N24.O3C |
CHEMBL1164676 | COc1cc2c(cc1OC)C(=O)N1C=C(c3ccncc3)C[C@H]1C=N2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C@H1][Ring1][O][C][=N][Ring2][Ring1][Branch1] | c14cc2c(cc15)C(=O)N1C=C(c3ccncc3)CC1C=N2.CO4.O5C |
CHEMBL1160902 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)OCc2ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C)N)cc2)C(O)C(C)O1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][N][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C@@H1][Ring1][S][O][C][C][C][Branch2][Branch1][N][N][C][=Branch1][C][=O][O][C][C][=C][C... | c1%17cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC8(O)CC3O%16.C1%16CC7C(O)C(C)O1.C%12(=O)C%18CCCCN.c19ccc6cc1.C%13(=O)C5C%10.c1%10ccccc1.C%14(=O)C(C)N.C8(=O)CO.C4%11=O.CO%17.N%117.O4%15.C%159.N%126.N%13%18.N%145 |
CHEMBL1161185 | COc1cc(C2=NCCN2)ccc1OCCCCCOc1ccc(C2=NCCN2)cc1OC | [C][O][C][=C][C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][=C][C][=C][Ring1][O][O][C][C][C][C][C][O][C][=C][C][=C][Branch1][Branch2][C][=N][C][C][N][Ring1][Branch1][C][=C][Ring1][O][O][C] | c15cc(C2=NCCN2)ccc16.c17ccc(C2=NCCN2)cc18.C3CCCC4.CO5.O36.O47.O8C |
CHEMBL4945413 | CN(CC(C)(C)C)S(=O)(=O)CC[C@H]1CCCO1 | [C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C@H1][C][C][C][O][Ring1][Branch1] | S3(=O)(=O)CC4.C2C(C)(C)C.C14CCCO1.CN23 |
CHEMBL4945414 | NC(=O)[C@@H]1CC[C@H](C(=O)N2CCCCC23CCOC3)C1 | [N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][P] | N14CCCCC12CCOC2.C15CCC6C1.NC5=O.C46=O |
CHEMBL4945415 | Cc1nc(N2CCN(C(=O)CCCc3ccccc3)CC2)cc(-n2ccnc2)n1 | [C][C][=N][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][Ring2][Ring1][N] | Cc1nc5cc7n1.N15CCN4CC1.C4(=O)CCC6.c16ccccc1.n17ccnc1 |
CHEMBL4945416 | COc1cccc(CNc2nc(-c3cccc(OC)c3)no2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][O][Ring1][=N][=C][Ring2][Ring1][Branch1] | c14cccc8c1.c19cccc5c1.c17nc9no1.CO4.C68.N67.O5C |
CHEMBL4945417 | CC[C@H]1OCC[C@@H]1C(=O)Nc1nc(-c2ccccc2Cl)nn1C | [C][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][Ring1][N][C] | c14nc7nn1C.c17ccccc1Cl.C16OCCC15.C35=O.CC6.N34 |
CHEMBL4945418 | CC(C(=O)Nc1ncccn1)N1CCCCC1Cn1cccn1 | [C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | N13CCCCC16.c14ncccn1.CC3C2=O.n15cccn1.N24.C56 |
CHEMBL1310549 | CCCn1c2ccccc2c2nnc(SCC(=O)Nc3cc(C)on3)nc21 | [C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][N][=C][Ring1][P][Ring2][Ring1][Branch2] | n17c2ccccc2c2nnc8nc21.c16cc(C)on1.C5C4=O.CCC7.S58.N46 |
CHEMBL1310551 | CCOc1ccc(CNC(=O)c2cc3oc4ccccc4c3n2C)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][Ring1][N][C][C][=C][Ring2][Ring1][#Branch1] | c19cc2oc3ccccc3c2n1C.c17ccc%10cc1.C59=O.CC6.O67.C8%10.N58 |
CHEMBL4945873 | CCc1ccc(C(=O)NCc2nc(C)cs2)s1 | [C][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][S][Ring1][#C] | c16ccc5s1.c17nc(C)cs1.C35=O.CC6.N34.C47 |
CHEMBL4945874 | CCO[C@H]1COC[C@@H]1NC(=O)N(C)Cc1cnc(-c2ccccc2)s1 | [C][C][O][C@H1][C][O][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | C16COCC18.c19cnc%10s1.c1%10ccccc1.C34=O.N47C.CC5.O56.N38.C79 |
CHEMBL4945875 | COC(=O)c1[nH]c(C)c(C(=O)N(C)OC)c1C | [C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][N][Branch1][C][C][O][C][C][=Ring1][N][C] | c13[nH]c(C)c4c1C.C4(=O)N(C)OC.C23=O.CO2 |
CHEMBL4945876 | Cc1n[nH]c(C2CCN(C3CCN(c4ccc(C)c(Cl)c4)CC3)CC2)n1 | [C][C][=N][NH1][C][Branch2][Ring2][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=Branch2] | c15ccc(C)c(Cl)c1.C17CCN6CC1.C16CCN5CC1.Cc1n[nH]c7n1 |
CHEMBL4945877 | NS(=O)(=O)c1ccc(CCNc2nc(-c3ccccc3)nc3ccccc23)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][C][N][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][=Branch2] | c15nc7nc2ccccc12.NS(=O)(=O)c1ccc6cc1.c17ccccc1.C6C4.N45 |
CHEMBL4945878 | O=C(c1nn(Cc2ccc(F)cc2)c2c1COCC2)N1CCC(Cc2ccccc2)CC1 | [O][=C][Branch2][Ring1][N][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][O][C][C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | c14nn5c2c1COCC2.c17ccc(F)cc1.N13CCC6CC1.c18ccccc1.O=C34.C57.C68 |
CHEMBL4945880 | COc1ccc(N2CCN(C(=O)CN(CC3CCC3)CC(F)(F)F)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | c15ccc9cc1.N19CCN4CC1.C8C(F)(F)F.C4(=O)C6.C1%10CCC1.N678.CO5.C7%10 |
CHEMBL1310553 | CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O | [C][C][C][Branch1][C][C][N][N][=C][N][Branch2][Ring2][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][Branch2][=O] | n17ncn8c1=O.c18ccc5cc1.N15CCN6CC1.c16ccc(O)cc1.CCC7C |
CHEMBL1310554 | O=C(/C=C/c1ccccc1)Oc1cccc(C(=S)N2CCOCC2)c1 | [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=S][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C] | c14cccc(C(=S)N2CCOCC2)c1.C=5c1ccccc1.O=C3C=5.O34 |
CHEMBL1310555 | CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(C)(=O)=O)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch1] | S7(=O)(=O)c1ccc9cc1.c1%10cccc(C)c1.C3(=O)C6.S8(C)(=O)=O.N457.N68%10.CC4.C5C.N39 |
CHEMBL1310556 | COc1ccc(-c2nc(N)ncc2-c2csc(C)n2)c(O)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring2] | c13ccc4c(O)c1.c14nc(N)ncc15.c15csc(C)n1.CO3 |
CHEMBL4945884 | CN1CCO[C@@H](CNCc2cncc(Br)c2)C1 | [C][N][C][C][O][C@@H1][Branch1][#C][C][N][C][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][S] | CN1CCOC5C1.c16cncc(Br)c1.C35.N34.C46 |
CHEMBL4945885 | CCn1ccc(C(=O)N2CCCn3nc(-c4ccncc4)cc3C2)n1 | [C][C][N][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][Ring1][S][=N][Ring2][Ring1][#Branch1] | N15CCCn2nc8cc2C1.n17ccc6n1.c18ccncc1.C56=O.CC7 |
CHEMBL4945886 | c1cc(-c2cnn(-c3nnn[nH]3)c2)ccc1-c1cn[nH]c1 | [C][=C][C][Branch1][P][C][C][=N][N][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][=Ring1][#Branch2][=C][C][=C][Ring1][S][C][C][=N][NH1][C][=Ring1][Branch1] | c1cc5ccc16.c15cnn4c1.c14nnn[nH]1.c16cn[nH]c1 |
CHEMBL4945887 | CCC(CC)n1ncc(C)c1NC(=O)N(C)CC1(CO)CCOCC1 | [C][C][C][Branch1][Ring1][C][C][N][N][=C][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][Ring1][C][O][C][C][O][C][C][Ring1][Branch2] | n16ncc(C)c15.C178CCOCC1.CCC6CC.C23=O.N34C.N25.C47.C8O |
CHEMBL4945888 | N#Cc1ccc(NC(=O)c2cccc(-c3nc(-c4ccccc4)no3)c2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch2] | N#Cc1ccc6cc1.c17cccc8c1.c18nc9no1.c19ccccc1.C57=O.N56 |
CHEMBL4945889 | CCOC(=O)c1cc(NC(=O)N(C)[C@@H](C)CC(=O)NC)ccc1Cl | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Ring2][Ring1][C][Cl] | c19cc8ccc1Cl.C7(C)CC5=O.C29=O.C34=O.N47C.CC6.O26.N38.N5C |
CHEMBL4945890 | Cc1ccc(NC(=O)CN2CCC3(CC2)NC(c2ccc(OC(F)(F)F)cc2)=NO3)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=N][O][Ring2][Ring1][C][C][Branch1][C][C][=C][Ring2][Ring1][S] | N16CCC2(CC1)NC(c1ccc5cc1)=NO2.Cc1ccc7c(C)c1.O5C(F)(F)F.C4(=O)C6.N47 |
CHEMBL1305122 | Cc1ccc(Cl)cc1N1CCN(C(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)CC1 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][C][Ring2][Ring1][=Branch2] | c17nnc2n1C(C)(C)Cc1ccccc1-2.Cc1ccc(Cl)cc16.N16CCN4CC1.C4(=O)C5.S57 |
CHEMBL1305124 | CCCOC(=O)NC1CCS(=O)(=O)C1 | [C][C][C][O][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | C15CCS(=O)(=O)C1.CCC4.C23=O.O24.N35 |
CHEMBL4945435 | CCOC1CC(NC(=O)N2CCC3(CCOC3)C2)C12CCC2 | [C][C][O][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2][C][Ring1][S][C][C][C][Ring1][Ring2] | N15CCC2(CCOC2)C1.C17CC8C12CCC2.C45=O.CC6.O67.N48 |
CHEMBL4945437 | Cc1nc(C)c(C(=O)N[C@H]2CCCc3occc32)s1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][S][Ring2][Ring1][C] | N4C1CCCc2occc21.Cc1nc(C)c5s1.C45=O |
CHEMBL4945438 | CC(=O)c1ccc(S(=O)(=O)N2CCN(c3cnsn3)CC2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][C][=N][S][N][=Ring1][Branch1][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc(S4(=O)=O)cc1.N14CCN5CC1.c15cnsn1.CC6=O |
CHEMBL4945439 | c1ccc(COC[C@H]2c3nc[nH]c3CCN2Cc2cccnc2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][C@H1][C][N][=C][NH1][C][=Ring1][Branch1][C][C][N][Ring1][=Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | C5C1c2nc[nH]c2CCN16.c1ccc7cc1.c18cccnc1.C47.O45.C68 |
CHEMBL4945440 | Cc1ccc(Nc2nc(N)nc(-c3ccc(C4(O)CCNCC4)cc3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][Branch1][C][O][C][C][N][C][C][Ring1][#Branch1][C][=C][Ring1][=N][=N][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O] | c15nc7nc(N)n1.Cc1ccc6cc1.c17ccc8cc1.C18(O)CCNCC1.N56 |
CHEMBL4945441 | CN(Cc1ccccn1)c1ccc(C(=O)NC2CCCC2)nn1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][=N][Ring1][=C] | c15ccc7nn1.c18ccccn1.C16CCCC1.CN45.C37=O.C48.N36 |
CHEMBL1305126 | CS(=O)(=O)N(CC(=O)NCCSCc1ccco1)c1ccc2c(c1)OCO2 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][S][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c19ccc2c(c1)OCO2.c1%10ccco1.CS8(=O)=O.C4C3=O.N489.C5C6.N35.S67.C7%10 |
CHEMBL1305128 | NC(=O)N=Nc1c2nc3ccccc3[nH]c-2c2ccccc12 | [N][C][=Branch1][C][=O][N][=N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=C][C][=C][C][=C][C][=Ring1][P][Ring1][=Branch1] | NC(=O)N=Nc1c2nc3ccccc3[nH]c-2c2ccccc12 |
CHEMBL1305260 | O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(C2CCCCC2)CC1 | [O][=C][Branch1][P][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N] | n17ccc2ccccc2c1=O.N14CCN6CC1.C16CCCCC1.C5CC4=O.O=C3C7.N35 |
CHEMBL4941731 | c1cc([C@@H]2CN(Cc3noc(C4CC4)n3)CCO2)cs1 | [C][=C][C][Branch2][Ring1][#Branch2][C@@H1][C][N][Branch1][S][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][C][O][Ring1][#C][=C][S][Ring2][Ring1][Ring2] | C17CN5CCO1.c16noc8n1.c1cc7cs1.C18CC1.C56 |
CHEMBL4941732 | Cc1c(S(=O)(=O)c2ccccc2)c(NC(=O)[C@@H]2CCCO2)n(C2CCCC2)c1C | [C][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring2][Ring1][O][C] | Cc1c(S(=O)(=O)c2ccccc2)c4n6c1C.C15CCCO1.C16CCCC1.C35=O.N34 |
CHEMBL4941733 | O=C(Cc1cccs1)N1C[C@@H]2C[C@H](NS(=O)(=O)c3cccs3)[C@H]1C2 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C@@H1][C][C@H1][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C@H1][Ring1][#C][C][Ring1][=C] | N14CC2CC6C1C2.S5(=O)(=O)c1cccs1.c17cccs1.O=C4C7.N56 |
CHEMBL4941734 | Cc1n[nH]c(C)c1CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] | c16c[nH]c2ccccc12.Cc1n[nH]c(C)c15.N14CCC6CC1.C5C4=O |
CHEMBL4941735 | Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#Branch2][N][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][S] | c15nc(C)cc(=O)n18.Cc1cc6cc(C)c1.N14CCN7CC1.c17ccc(F)cc1.C8C4=O.N56 |
CHEMBL4941736 | CNC(=O)c1nc(-c2ccccc2)n2c1CCN(C(=O)c1ccccc1)CC2 | [C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Ring1][O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | c15nc7n2c1CCN4CC2.c17ccccc1.c16ccccc1.C35=O.C46=O.CN3 |
CHEMBL1307149 | Cc1ccc(NC(=O)COC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1Cl | [C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][O][Cl] | n18cnc2c1c(=O)n(C)c(=O)n2C.Cc1ccc7cc1Cl.C5(=O)C6.C4(=O)C8.N57.O46 |
CHEMBL1307150 | CCOC(=O)C1(CCOc2ccccc2)CCN(C2Cc3ccccc3C2)CC1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][C][Ring2][Ring1][Branch2] | C18Cc2ccccc2C1.C19%10CCN8CC1.c17ccccc1.C49=O.C%10C6.CC5.O45.O67 |
CHEMBL1307151 | CCOCCCNC(=O)C(C)NS(=O)(=O)c1ccc(C)cc1 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S7(=O)(=O)c1ccc(C)cc1.C2(=O)C6C.C4CC5.CC3.O34.N25.N67 |
CHEMBL1307282 | Clc1ccc(Sc2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][#C][S][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] | c15cc4nc7n1.Clc1ccc6cc1.N14CCOCC1.c17ccccc1.S56 |
CHEMBL4941811 | C[C@@H](CNc1nccs1)c1ccc(S(C)(=O)=O)cc1 | [C][C@@H1][Branch1][#Branch2][C][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(C)(=O)=O)cc1.c13nccs1.CC4C2.N23 |
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