ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4944880 | CN1[C@@H]2CC[C@H]1CN(C(=O)Nc1ccc3c(c1)CCC3)CC2 | [C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | CN1C2CCC1CN4CC2.c16ccc2c(c1)CCC2.C45=O.N56 |
CHEMBL4944881 | O=C(NC[C@H]1CCCO1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)C2CCC2)CC1 | [O][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][C][N][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring2][Ring1][=Branch2] | S7(=O)(=O)c1ccc2c(c1)CCCN25.C18CCN7CC1.C1%10CCCO1.C19CCC1.O=C48.C59=O.N46.C6%10 |
CHEMBL4944882 | CCn1nc(C)c(C(=O)N(C)CCN(C)Cc2nc(CC(C)C)no2)c1Cl | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][=C][Ring2][Ring1][Branch2][Cl] | n18nc(C)c7c1Cl.c19nc%10no1.C%10C(C)C.C37=O.N34C.C4C5.N56C.CC8.C69 |
CHEMBL4944883 | CCc1nc(CN(CCO)Cc2ccc(F)cc2)n[nH]1 | [C][C][C][=N][C][Branch2][Ring1][Ring2][C][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][NH1][Ring2][Ring1][C] | c18ccc(F)cc1.c16nc7n[nH]1.N345.C4CO.CC6.C37.C58 |
CHEMBL4944884 | O=C(NCCCN1CCCC1=O)C1CCCCC1 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][C][C][C][C][C][Ring1][=Branch1] | N15CCCC1=O.C14CCCCC1.C3CC5.O=C24.N23 |
CHEMBL1310333 | Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCN(Cc3ccccc3)CC2)CC1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][=Branch1] | Cc1noc(C)c1S6(=O)=O.N16CCC8CC1.C17CCN5CC1.c19ccccc1.C48=O.N47.C59 |
CHEMBL1310350 | COc1cccc(OC)c1C(=O)N1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][N][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][C][=N][C][=N][N][Ring1][P][Ring1][Branch1][C][C][Ring2][Ring1][#Branch1] | c17c9c(C)nc2ncnn12.c15cccc6c18.N14CCN7CC1.c1%10ccccc1.C48=O.CO5.O6C.C9%10 |
CHEMBL4945205 | O=S(=O)(NCC1(C2CC2)CCC1)c1cncc(Cl)c1 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][#Branch1][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | O=S4(=O)c1cncc(Cl)c1.C15(C2CC2)CCC1.N34.C35 |
CHEMBL4945206 | CC(C)Oc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2] | c15ccc9cc1.c1%10ccc7cc1.C18CCS(=O)(=O)C1.CC4C.C39=O.N368.N7(C)C.O45.C6%10 |
CHEMBL4945208 | Cc1coc(-c2ccc(C)c(NC(=O)NCc3cc(C)on3)c2)n1 | [C][C][=C][O][C][Branch2][Ring1][P][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | c19ccc(C)c7c1.Cc1coc9n1.c18cc(C)on1.C45=O.N47.N56.C68 |
CHEMBL4945209 | CC(C)c1nc([C@H]2CCCN(C(=O)c3ccc(C#N)cn3)C2)no1 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][O][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][Ring1][S][=N][O][Ring2][Ring1][Branch1] | c15ccc(C#N)cn1.C17CCCN4C1.c16nc7no1.CC6C.C45=O |
CHEMBL4945210 | Cc1csc([C@@H](C)C(=O)NCc2nc(C(N)=O)co2)n1 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][O][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | Cc1csc6n1.c17nc5co1.C6(C)C3=O.C5(N)=O.N34.C47 |
CHEMBL4945211 | Cc1cc2n(n1)C[C@@](C)(C(=O)NCc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1)C2=O | [C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C@@][Branch1][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][O][=O] | Cc1cc2n(n1)CC5(C)N6C2=O.c17ccc(Cl)cc1.c18ccc(Cl)cc1.C35=O.N34.C47.C68 |
CHEMBL4945212 | OC1CN(Cc2cc(Cl)ccc2OC[C@@H](O)CN2CCCCCC2)C1 | [O][C][C][N][Branch2][Ring1][=N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Branch2] | c17cc(Cl)ccc14.N16CCCCCC1.OC1CN5C1.C3C(O)C6.C57.O34 |
CHEMBL4945213 | Cc1nc(CC(=O)NCc2cccnc2-n2cnc3ccccc32)cs1 | [C][C][=N][C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][S][Ring2][Ring1][=Branch2] | n18cnc2ccccc21.c17cccnc18.Cc1nc6cs1.C6C4=O.N45.C57 |
CHEMBL4945214 | CS(=O)(=O)c1cc(NC(=O)NC2(c3c(F)cccc3F)CCC2)ccc1F | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][N][=C][C][=C][Ring2][Ring1][=Branch1][F] | CS(=O)(=O)c1cc7ccc1F.c18c(F)cccc1F.C168CCC1.C45=O.N47.N56 |
CHEMBL1310536 | CCN(CC)CCNC(=O)c1ccc(NC(=O)Cc2ccccc2F)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P] | c1%10ccc9cc1.c1%11ccccc1F.C4(=O)C%11.N567.C7C8.C3%10=O.CC5.C6C.N38.N49 |
CHEMBL1310537 | O=C(CN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)NCCCn1ccnc1 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][S][/C][=Branch1][O][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1] | N17C(=O)SC=5C1=O.C=5c1ccccc1Cl.n16ccnc1.O=C3C7.C4CC6.N34 |
CHEMBL4945238 | CCn1cnnc1-c1cccc(NS(=O)(=O)C[C@H]2CCCCO2)c1 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][P] | c17cccc4c1.n15cnnc17.C16CCCCO1.S3(=O)(=O)C6.CC5.N34 |
CHEMBL4945239 | N#Cc1c(N)nc2c(c1-c1cccn1-c1ccccn1)C[C@@H](N)CC2 | [N][#C][C][=C][Branch1][C][N][N][=C][C][=Branch2][Ring1][Ring1][=C][Ring1][#Branch1][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C@@H1][Branch1][C][N][C][C][Ring2][Ring1][Ring1] | N#Cc1c(N)nc2c(c14)CC(N)CC2.c14cccn13.c13ccccn1 |
CHEMBL4945240 | CN1CC(C(=O)N2CCCC(Cc3nc(-c4cnccn4)no3)C2)CC1=O | [C][N][C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2][=O] | CN1CC6CC1=O.N15CCCC8C1.c17nc9no1.c19cnccn1.C56=O.C78 |
CHEMBL4945241 | COc1ccc(CN2CC[C@@H](N3CCC(C)CC3)CCC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][C@@H1][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1] | N16CCC5CCC1=O.c14ccc7cc1.N15CCC(C)CC1.CO4.C67 |
CHEMBL4945242 | O=C(NC1CC1)c1cccc(-n2ccc3ccccc32)c1 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][=C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][#C] | n17ccc2ccccc21.c16cccc7c1.O=C46.C15CC1.N45 |
CHEMBL1306734 | CCOC(=O)c1c(C)nc2c(c1-c1cc(OC)ccc1OC)C(=O)CC(C)(C)C2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=Branch2][Ring1][C][=C][Ring1][#Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring2] | c17c(C)nc2c(c18)C(=O)CC(C)(C)C2.c18cc5ccc16.C37=O.CC4.O34.O5C.O6C |
CHEMBL4945259 | Fc1ccc(C2(c3nc([C@H]4CCOC4)no3)CCC2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][P][C][=N][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | Fc1ccc7cc1.c15nc6no1.C157CCC1.C16CCOC1 |
CHEMBL4945260 | N#Cc1nccnc1O[C@H]1CCCN(C(=O)NCc2ccc3c(c2)OCO3)C1 | [N][#C][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C@H1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | c19ccc2c(c1)OCO2.N#Cc1nccnc16.C17CCCN4C1.C45=O.O67.N58.C89 |
CHEMBL4945261 | CC(C)c1csc([C@@H]2CC(=O)Nc3cc(N4CCCC4=O)ccc32)n1 | [C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][N][C@@H1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Ring1][P][=N][Ring2][Ring1][=Branch1] | c15csc(C2CC(=O)Nc3cc6ccc32)n1.N16CCCC1=O.CC5C |
CHEMBL4945262 | CC[C@H]1CN(CC(C)(C)C)Cc2cc(OC)ccc2O1 | [C][C][C@H1][C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][Ring2][Ring1][C] | C15CN4Cc2cc3ccc2O1.C4C(C)(C)C.CC5.O3C |
CHEMBL4945263 | Cn1nccc1CN1C(=O)N[C@]2(CCc3cc(Cl)ccc32)C1=O | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C@][Branch1][S][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][#C][=O] | N14C(=O)NC2(CCc3cc(Cl)ccc32)C1=O.Cn1nccc15.C45 |
CHEMBL1306735 | NN=C(S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 | [N][N][=C][Branch1][C][S][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][N][C][C][O][C][C][Ring1][=Branch1] | c14cc(S3(=O)=O)ccc15.N13CCOCC1.N15CCOCC1.NN=C(S)N4 |
CHEMBL1306736 | CSc1nnc(-c2cc3ccccc3cc2O)n1C | [C][S][C][=N][N][=C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][N][Ring1][S][C] | c15cc2ccccc2cc1O.c14nnc5n1C.CS4 |
CHEMBL4945281 | Cc1cnn(C)c1S(=O)(=O)N1CCCCO1 | [C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][O][Ring1][=Branch1] | Cc1cnn(C)c1S(=O)(=O)N1CCCCO1 |
CHEMBL4945282 | COc1c(Br)cccc1CCNC1CCOC1C | [C][O][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][C][N][C][C][C][O][C][Ring1][Branch1][C] | c12c5cccc1Br.C14CCOC1C.C5C3.CO2.N34 |
CHEMBL608465 | CCCCC#Cc1nc(N)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1 | [C][C][C][C][C][#C][C][=N][C][Branch1][C][N][=C][N][=C][N][Branch2][Ring2][#Branch2][C][O][C@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C][Ring2][Ring1][#Branch2][=N][R... | CCCCC#Cc1nc(N)c2ncn6c2n1.O4P(=O)(O)OP(=O)(O)OP(=O)(O)O.C16OC5C(O)C1O.C45 |
CHEMBL1876806 | COc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2cc(C)on2)c2c(C)cccc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][=Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2]... | c1%10c(C)cccc1C.c16ccc%11cc1.C4(=O)CCC5=O.c19cc(C)on1.C7%11C3=O.C8(C)(C)C.N47%10.CO6.N38.N59 |
CHEMBL1876807 | CCCCc1cc(=O)oc2cc(OCC(=O)NCCN3CCOCC3)c(Cl)cc12 | [C][C][C][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring2] | c19cc(=O)oc2cc6c(Cl)cc12.N18CCOCC1.CCCC9.C5C4=O.C7C8.O56.N47 |
CHEMBL1876808 | Cn1nccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc(S4(=O)=O)cc1.Cn1nccc16.N14CCCC1.C36=O.N35 |
CHEMBL1089107 | C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(C(F)(F)F)cc1 | [C][C@@H1][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C@@H1][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C@H1][Branch1][C][C][C@@][Ring2][Ring1][#Branch2][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C... | CC1CN3CC(C)C18O.c17ccc(F)cc1F.C15CN4CC17.c18ccc6cc1.C4(C)(C)C.C6(F)(F)F.C35=O |
CHEMBL1081933 | CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(F)cc1)C(=O)O | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] | CC(C)CC5C(=O)O.C=8c1ccc(F)cc1.C2(=O)C6CO.C3(=O)C7C9.c19ccccc1.C4(=O)C=8.N25.N36.N47 |
CHEMBL4945289 | CCCC1CCC(CN(C)CC(=O)O)CC1 | [C][C][C][C][C][C][C][Branch1][N][C][N][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][Ring1][=N] | C14CCC5CC1.C3C(=O)O.CCC4.N23C.C25 |
CHEMBL4945290 | CC(C)c1nn(C)cc1-c1noc(C2(C(F)(F)F)CCC2)n1 | [C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][P][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Branch2][=N][Ring1][=N] | c13nn(C)cc16.c16noc5n1.C145CCC1.C4(F)(F)F.CC3C |
CHEMBL4945291 | CC(NC1CC(NC(=O)OC(C)(C)C)C1(C)C)c1cnn(C)n1 | [C][C][Branch2][Ring1][N][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1] | C16CC7C1(C)C.c18cnn(C)n1.C4(C)(C)C.CC58.C23=O.N56.N37.O24 |
CHEMBL1310522 | COc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)c3ccccc3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] | c16ccc7cc1.N17CCN4CC1.c19ccccc18.c1%10ccccc1.C49=O.C5%10=O.CO6.N58 |
CHEMBL1310523 | Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2cn(C)c3ccccc23)CC1 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c16cn(C)c2ccccc12.Cc1ccc(Cl)cc15.N15CCN4CC1.C4(=O)C6 |
CHEMBL1310525 | COCCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(c4ncccn4)CC3)c2c1=O | [C][O][C][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O] | n1%10cnc2sc(C)c(S8(=O)=O)c2c1=O.N18CCN9CC1.c19ncccn1.C6CC7.C5(=O)C%10.CO6.N57 |
CHEMBL4945298 | COCCNC(=O)N[C@@H](C)Cc1cc2ccccc2o1 | [C][O][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c18cc2ccccc2o1.C7(C)C8.C5C6.C34=O.CO5.N36.N47 |
CHEMBL4945299 | Cn1nccc1C(=O)N(Cc1ccncc1)Cc1ccc2c(c1)OCO2 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.Cn1nccc16.c17ccncc1.C36=O.N345.C47.C58 |
CHEMBL4945300 | O=C(NC1CCCC1)c1cc(F)ccc1-n1ccnc1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=C][N][=C][Ring1][Branch1] | c14cc(F)ccc15.C13CCCC1.n15ccnc1.O=C24.N23 |
CHEMBL4945301 | COc1ccc(Cc2nc(-c3ccoc3)n(CC(C)(C)O)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][N][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][N][=Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | c14ccc7cc1.c16nc8n5n1.c18ccoc1.C5C(C)(C)O.CO4.C67 |
CHEMBL1310529 | CC(=O)Nc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][S][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2] | S7(=O)(=O)c1ccccc1.c18ccc9cc1.N15CCN7CC1.C6C5=O.CC4=O.N48.S69 |
CHEMBL4945320 | Cc1ccc2c(c1)[C@@H](NCc1ccco1)CC2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | Cc1ccc2c(c1)C(N3)CC2.c14ccco1.C34 |
CHEMBL1306756 | CCOC(=O)c1sc(NC(=O)COC(=O)CNC(=O)C2CCCCC2)c(C(=O)OCC)c1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][=Ring2][Ring1][O][C] | c15sc4c7c1C.C16CCCCC1.C%10(=O)C%13.C8(=O)C%15.C35=O.C%116=O.C97=O.CC%12.O3%12.N%104.O8%13.N%11%15.O9%14.C%14C |
CHEMBL1306748 | COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(N(C)C)cc3)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][Ring1][=C][C][=C][Ring2][Ring1][#Branch2][O][C] | c15ccc%10cc16.c1%11ccc8cc1.n19nnc%11n1.C4(=O)C9.C%10C7.N8(C)C.CO5.N47.O6C |
CHEMBL1306876 | CCCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccccc1 | [C][C][C][N][Branch1][S][C][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.c15nc2cc(C)n1.CCC3.N345.O2C |
CHEMBL4945352 | CCc1nc(CC(=O)O[C@H]2CCN(CCF)C2)cs1 | [C][C][C][=N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][O][C@H1][C][C][N][Branch1][Ring2][C][C][F][C][Ring1][Branch2][=C][S][Ring1][P] | c16nc7cs1.C14CCN5C1.C7C3=O.C5CF.CC6.O34 |
CHEMBL4945353 | O=C(NCCC1=CCCCC1)c1c(-c2ccccc2)nc2n1CCS2(=O)=O | [O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | c15c6nc2n1CCS2(=O)=O.C4CC1=CCCCC1.c16ccccc1.O=C35.N34 |
CHEMBL4945354 | O=C(OCC(=O)N1CCCc2ccccc21)c1cnccn1 | [O][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1] | N14CCCc2ccccc21.c16cnccn1.C5C4=O.O=C36.O35 |
CHEMBL4945355 | Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[C@H](N)C2)o1 | [C][C][=C][C][=C][Branch2][Ring1][S][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1][O][Ring2][Ring1][Branch2] | c17nn6cc15.Cc1ccc7o1.c16ccccc1.N14CCC(N)C1.C45=O |
CHEMBL4945356 | O=C(NCC(=O)N1CCC[C@@H]1Cc1ccc(F)cc1)c1ccccc1 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc(F)cc1.N13CCCC16.c15ccccc1.C4C3=O.O=C25.N24.C67 |
CHEMBL4945357 | O=C(C[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1)NCc1ccccc1 | [O][=C][Branch2][Ring1][P][C][C@H1][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccc(F)c(F)c1.C16CCN5C1.c17ccccc1.O=C3C6.N34.C47 |
CHEMBL1306877 | COc1ccc(Cl)cc1CSc1n[nH]c(C)n1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][S][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1] | c12ccc(Cl)cc14.c15n[nH]c(C)n1.CO2.C34.S35 |
CHEMBL1306878 | CCC(=O)c1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Ring2] | N16C(=O)NC(C)(C)C1=O.c15ccc4cc1.C3C(O)C6.CCC5=O.O34 |
CHEMBL1306879 | CCOC(=O)c1c(NC(=O)C(C)Sc2cn(C)c3ccccc23)sc2c1CCC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][C][=C][Ring2][Ring1][Branch1][C][C][C][Ring1][Branch1] | c1%10cn(C)c2ccccc12.c19c8sc2c1CCC2.C5(=O)C7C.C49=O.CC6.O46.N58.S7%10 |
CHEMBL1306880 | CC(NC(=O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O)c1ccccc1 | [C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc2c(c1)C(=O)N6C2=O.c18cccnc1.c17ccccc1.CC47.C35=O.N34.C68 |
CHEMBL4945374 | CCOC(=O)Cn1cc2ccc(C)cc2n1 | [C][C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2] | n15cc2ccc(C)cc2n1.C3(=O)C5.CC4.O34 |
CHEMBL4945375 | COCCn1c(C)cc(=O)c(C(=O)N2CCN(c3cc(C)ccc3C)CC2)c1CC1CCCC1 | [C][O][C][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C][=C][Ring2][Ring1][Branch2][C][C][C][C][C][C][Ring1][Branch1] | n18c(C)cc(=O)c7c19.c16cc(C)ccc1C.N14CCN6CC1.C1%10CCCC1.C5C8.C47=O.CO5.C9%10 |
CHEMBL4945376 | Cc1ccc(N2C(=O)c3ccccc3[C@H]2Nc2nc(C)cs2)nc1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch1] | N15C(=O)c2ccccc2C1N4.Cc1ccc5nc1.c14nc(C)cs1 |
CHEMBL4945377 | CCc1nc2ccccc2n1[C@@H](CC)C(=O)NCCc1c[nH]cn1 | [C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=N][Ring1][Branch1] | c16nc2ccccc2n15.C5(CC)C3=O.c17c[nH]cn1.C4C7.CC6.N34 |
CHEMBL4945378 | C=CCNC(=O)COc1cccc(Cl)c1C#N | [C][=C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][#N] | c14cccc(Cl)c1C#N.C2(=O)C3.C=CC5.N25.O34 |
CHEMBL1306881 | CC(C)COP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccc1F | [C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O2P(=O)(c1ccc3cc1)C4O.c14ccccc1F.CC(C)C2.N3(C)C |
CHEMBL1368038 | CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][B... | C6CCCC7C%14=O.C8(CCCC9)C%13=O.c1%10nc[nH]c1%11.CC%19(C)C.C3(C)(C)C.C4(C)(C)C.C5(C)(C)C.C2%15=O.C%16%10=O.C%17%11=O.C%12%18=O.O2%19.N%156.N%167.N%178.N%189.O%123.O%134.O%145 |
CHEMBL1368039 | CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | S7(=O)(=O)c1cccc8c1.c19ccc%10cc1.n1%10nc(C)cc1C.N567.C49=O.CC5.C6C.N48 |
CHEMBL1368040 | O=S(=O)(c1cccs1)N1CCN(c2ccc(Cl)cc2)CC1 | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | O=S3(=O)c1cccs1.N13CCN4CC1.c14ccc(Cl)cc1 |
CHEMBL1368166 | O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 | [O][=C][Branch1][C][O][C][C][C][=C][C][Branch1][Ring2][O][Ring1][Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c16ccc(S5(=O)=O)cc1.N15CCc2ccccc21.C17C2C=CC(O2)C18.O=C7O.C48=O.N46 |
CHEMBL4945401 | CCn1cc(-c2ccccc2)cc1C(=O)O | [C][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][O] | n14cc5cc13.c15ccccc1.C3(=O)O.CC4 |
CHEMBL4945402 | O=C(Cn1ncc2c1C[C@@H](O)CC2)N1CCN(c2ccccc2F)CC1 | [O][=C][Branch2][Ring1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | n15ncc2c1CC(O)CC2.N13CCN4CC1.c14ccccc1F.O=C3C5 |
CHEMBL4945403 | CC(C)(C)OC(=O)NC1CCC2CN(Cc3cnc4ccccc4c3)CC21 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][S][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][S][Ring2][Ring1][Ring1] | c1%10cnc2ccccc2c1.C19CCC2CN8CC12.CC7(C)C.C56=O.O57.N69.C8%10 |
CHEMBL4945404 | Cc1noc2ncnc(NCCc3cnn(-c4ccccc4)c3)c12 | [C][C][=N][O][C][=N][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1noc2ncnc6c12.c17cnn8c1.c18ccccc1.C5C7.N56 |
CHEMBL4945405 | CCc1cc(C(=O)N2CCC[C@@]3(CCC(=O)N(Cc4cccnc4)C3)C2)no1 | [C][C][C][=C][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@@][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][#Branch2] | N15CCCC2(CCC(=O)N7C2)C1.c18cc6no1.c19cccnc1.C56=O.CC8.C79 |
CHEMBL4945406 | C[C@@H](CN1CCOCC1)NC(=O)c1ccc2ncsc2c1 | [C][C@@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2ncsc2c1.N15CCOCC1.CC4C5.C36=O.N34 |
CHEMBL4945407 | O=C(Cc1ccccc1Cl)Nc1ccc(NC(=O)c2ccco2)cc1 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | c18ccccc1Cl.c15ccc6cc1.c17ccco1.O=C3C8.C47=O.N35.N46 |
CHEMBL1368168 | CC(C)(C)c1ccc(OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][O][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | n16c7nc2ccccc21.c18ccc5cc1.CC8(C)C.C4(=O)C6.C7(F)(F)F.O45 |
CHEMBL1368169 | Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(Cl)c(Cl)c3)cc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=C] | S4(=O)(=O)c1ccc6cc1.Cc1cc(C)nc5n1.c17ccc(Cl)c(Cl)c1.N6C=CC7=O.N45 |
CHEMBL1369839 | CCC(=O)Nc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.c18ccc9cc1.c19ccccc1.CCC4=O.N46.N57.C58 |
CHEMBL4945425 | Cc1ccc2cnn(CCCNC(=O)c3ccco3)c2c1 | [C][C][=C][C][=C][C][=N][N][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2cnn7c2c1.c16ccco1.C7CC5.C46=O.N45 |
CHEMBL4945866 | CC(NC(=O)CNC(C)(CO)C1CCCCC1)c1ccco1 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | C17CCCCC1.C57(C)CO.c16ccco1.C2(=O)C4.CC36.N23.N45 |
CHEMBL4945867 | C[C@@H]1CN(C[C@@H]2CN(c3ncnc4[nH]ccc34)C[C@@H]2CO)C[C@H](C)O1 | [C][C@@H1][C][N][Branch2][Ring1][#Branch2][C][C@@H1][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C@@H1][Ring1][=C][C][O][C][C@H1][Branch1][C][C][O][Ring2][Ring1][Branch2] | c16ncnc2[nH]ccc12.CC1CN5CC(C)O1.C17CN6CC18.C57.C8O |
CHEMBL1369840 | NC(=O)c1ccsc1NC(=O)COC(=O)c1nc(Cl)ccc1Cl | [N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c16nc(Cl)ccc1Cl.c17ccsc15.C3(=O)C4.NC7=O.C26=O.N35.O24 |
CHEMBL1369841 | CCOC(=O)c1c(NC(=O)CSc2cccc[n+]2[O-])sc(C(=O)Nc2ccccc2)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][C] | c1%12c9sc%11c1C.c14cccc[n+]1[O-].c1%10ccccc1.C5(=O)C8.C3%12=O.C6%11=O.CC7.O37.N59.S84.N6%10 |
CHEMBL1369842 | FC(F)C(F)(F)C1=CC(c2ccccc2)=NCCN1 | [F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][C][N][Ring1][=N] | FC(F)C(F)(F)C1=CC(c2ccccc2)=NCCN1 |
CHEMBL1369843 | COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccccc3OC)ccc2N2CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Ring2][Ring1][Ring1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring2][Ring1] | S7(=O)(=O)c1cc9ccc1%10.C=%11c1ccccc16.c15ccc8cc1.N1%10CCCCC1.C4(=O)C=%11.CO5.N78.N49.O6C |
CHEMBL1369858 | COc1ccc(NC(=O)Nc2nnc(N3CCCCC3C)s2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][S][Ring1][N][C][=C][Ring2][Ring1][=Branch1][O][C] | c16ccc%10cc17.N19CCCCC1C.c18nnc9s1.C45=O.CO6.N4%10.N58.O7C |
CHEMBL4945868 | CCC1=NO[C@@H](CN2CCc3nc(C)[nH]c3C2)C1 | [C][C][C][=N][O][C@@H1][Branch2][Ring1][C][C][N][C][C][C][N][=C][Branch1][C][C][NH1][C][=Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][S] | N14CCc2nc(C)[nH]c2C1.CCC1=NOC5C1.C45 |
CHEMBL4945869 | CCCn1cc(NC(=O)C(=O)Nc2ccnn2-c2ccncc2)cn1 | [C][C][C][N][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | n17cc6cn1.c15ccnn18.c18ccncc1.C3(=O)C4=O.CCC7.N36.N45 |
CHEMBL4945870 | NCCCOc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c(=O)c2C1 | [N][C][C][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Ring1][O] | N13CCc2nc[nH]c(=O)c2C1.c15cc(Cl)ccc16.NCCC4.C36=O.O45 |
CHEMBL4945871 | C[C@@H]1NC(=O)COc2cc(O)cc(c2)C(=O)NCCCN(C(=O)C2C(C)(C)C2(C)C)CCCCN(C)C1=O | [C][C@@H1][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][C][C][C][N][Branch1][C][C][C][Ring2][Ring2][Ring2][=O] | CC1NC(=O)COc2cc(O)cc(c2)C(=O)NCCCN3CCCCN(C)C1=O.C14C(C)(C)C1(C)C.C34=O |
CHEMBL4945872 | CCOCCc1nnc([C@H]2CCO[C@@H]2c2ccccc2)[nH]1 | [C][C][O][C][C][C][=N][N][=C][Branch1][S][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][S] | c15nnc7[nH]1.C17CCOC16.c16ccccc1.C4C5.CC3.O34 |
CHEMBL1369859 | O=C(Nc1nonc1-c1ccc(Cl)cc1)c1ccco1 | [O][=C][Branch2][Ring1][Ring2][N][C][=N][O][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | c15ccc(Cl)cc1.c13nonc15.c14ccco1.O=C24.N23 |
CHEMBL1369860 | CCOC(=O)NCC(C#CCN(CC)CC)N(CC)CC | [C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][O][C][#C][C][N][Branch1][Ring1][C][C][C][C][N][Branch1][Ring1][C][C][C][C] | C5C6C#CC7.C13=O.N789.N6%102.CC4.O14.N35.C8C.C9C.C%10C.C2C |
CHEMBL1364093 | Clc1ccc(C2CC(c3cccs3)n3ncnc3N2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | C14CC(c2cccs2)n2ncnc2N1.Clc1ccc4cc1 |
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