ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1366804 | CCCc1nc2ccccc2c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1CC | [C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][=C][Ring2][Ring1][O][C][C] | c18nc2ccccc2c6c19.c17ccc2c(c1)NC(=O)CO2.C5C7=O.CCC8.C46=O.O45.C9C |
CHEMBL1366931 | CC(NC(=O)CSc1nnc(COc2ccccc2)o1)c1ccccc1 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c1%10nnc8o1.c15ccccc1.c19ccccc1.C3(=O)C7.CC69.N36.S7%10.C48.O45 |
CHEMBL4944801 | Cn1cc(CC(=O)NCc2ccc(F)cc2)c2cccnc21 | [C][N][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1cc5c2cccnc21.c16ccc(F)cc1.C5C3=O.N34.C46 |
CHEMBL4944802 | COc1ccc(CC(=N)Nc2cc3cc(OC)c(OC)cc3c(Cc3ccc(OC)c(OC)c3)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Branch1][C][C][C][=Branch1][C][=N][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring2][Ring1][... | c1%11cc2cc6c7cc2c%12n1.c14ccc%13cc1%10.c15ccc8c9c1.C%13C(=N)N%11.CO4.O6C.O7C.C%125.O8C.O9C.O%10C |
CHEMBL4944803 | Cc1cccc2c1CCN(C(=O)[C@H]1CCn3c(cnc3C)C1)C2 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][N][C][=Branch1][#Branch1][=C][N][=C][Ring1][Branch1][C][C][Ring1][#Branch2][C][Ring2][Ring1][C] | Cc1cccc2c1CCN4C2.C15CCn2c(cnc2C)C1.C45=O |
CHEMBL4944804 | N#CC1CCC(N2CCN3C(=O)NCC3C2)C1 | [N][#C][C][C][C][C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][N][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][#C] | N14CCN2C(=O)NCC2C1.N#CC1CCC4C1 |
CHEMBL4944805 | Cc1ccc(CNC(=O)[C@]2(C)Cn3cnc(C(=O)N4CCN(c5ccccc5)CC4)c3C(=O)N2C2CC2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][N][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2][C][C][C][R... | C1%10(C)Cn2cnc%11c2C(=O)N1%13.Cc1ccc%12cc1.N17CCN9CC1.c19ccccc1.C6%10=O.C7%11=O.C1%13CC1.C8%12.N68 |
CHEMBL4944806 | COc1ccccc1NC(=O)[C@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][S] | C16Nc2cc7ccc2S(=O)(=O)N1.c14ccccc15.C7(F)(F)F.C36=O.CO4.N35 |
CHEMBL4944807 | C[C@@H](Cc1ccccc1C(F)(F)F)N(C)C(=O)c1cc(O)ccn1 | [C][C@@H1][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=N][Ring1][#Branch1] | c15ccccc16.c14cc(O)ccn1.CC3C5.C6(F)(F)F.N23C.C24=O |
CHEMBL1366932 | Cc1cccc(C)c1-n1c(C)cc(/C=C2\NC(=O)NC2=O)c1C | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][=C][C][Branch1][=N][/C][=C][\N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][=C][Ring1][=C][C] | n14c(C)cc(C=3)c1C.Cc1cccc(C)c14.C1=3NC(=O)NC1=O |
CHEMBL1366934 | CCc1ccc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][=C][O][C][C][Branch1][C][O][C][N][C][C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][=C][=O][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][P] | N19C(=O)c2cccc3cccc(c23)C1=O.c1%11ccc7cc1.N18CCC%10CC1.C6C(O)C8.CC%11.O67.C9%10 |
CHEMBL1366935 | CCN(CC)C(=O)CN1C(=O)c2cccc3cccc1c23 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1] | C4(=O)CN1C(=O)c2cccc3cccc1c23.N456.CC5.C6C |
CHEMBL1366936 | Cc1csc(=O)n1CCC(=O)OCC(=O)NNC(=O)c1ccccc1 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3C(=O)NNC4=O.Cc1csc(=O)n15.c14ccccc1.C5CC2=O.O23 |
CHEMBL1367060 | COc1ncccc1-c1nnn(-c2ccc(C)cc2)n1 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=Ring1][N] | c13ncccc15.c14ccc(C)cc1.c15nnn4n1.CO3 |
CHEMBL4945891 | c1ccc(-c2nnc(COc3ccc4c(c3)OCO4)o2)cc1 | [C][=C][C][=C][Branch2][Ring1][N][C][=N][N][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c1ccc8cc1.c18nnc7o1.C57.O56 |
CHEMBL4945892 | O=C1c2ccccc2N[C@H](c2ccc(Cl)cc2Cl)N1c1ccc2ccccc2c1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | O=C1c2ccccc2NC4N13.c13ccc2ccccc2c1.c14ccc(Cl)cc1Cl |
CHEMBL4945893 | CCn1cc(C)c(C(=O)O)c1CC(=O)Nc1ccc(F)c(Cl)c1 | [C][C][N][C][=C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | n15cc(C)c4c16.c13ccc(F)c(Cl)c1.C6C2=O.C4(=O)O.CC5.N23 |
CHEMBL4945894 | Cc1ccc2c(c1)N(C(=O)CCc1ncc(C(C)(C)C)o1)CCCO2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][C][C][O][Ring2][Ring1][Branch1] | Cc1ccc2c(c1)N3CCCO2.c14ncc5o1.C3(=O)CC4.C5(C)(C)C |
CHEMBL4945895 | C[C@@H]1[C@@H](c2cccc(F)c2)OCCN1C(=O)c1ccc(C(=O)O)cc1 | [C][C@@H1][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | CC1C6OCCN13.c16cccc(F)c1.c14ccc5cc1.C34=O.C5(=O)O |
CHEMBL4945896 | COCC(=O)N[C@H]1[C@H](c2ccccc2)N(CC2CC2)CC[C@@]1(C)O | [C][O][C][C][=Branch1][C][=O][N][C@H1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C@@][Ring1][S][Branch1][C][C][O] | C16C8N5CCC1(C)O.c18ccccc1.C4C3=O.C17CC1.CO4.N36.C57 |
CHEMBL4945898 | O=c1[nH]ccnc1N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1 | [O][=C][NH1][C][=C][N][=C][Ring1][=Branch1][N][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][Ring1][S] | O=c1[nH]ccnc14.c15cccc3c1.C16CCN5C1.O3C(F)(F)F.N46 |
CHEMBL1367061 | Cc1cc(C)cc(OC(C)C(=O)Nc2nonc2-c2ccc(Br)cc2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=N][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch2] | Cc1cc5cc(C)c1.c17ccc(Br)cc1.c16nonc17.C4(C)C3=O.O45.N36 |
CHEMBL1367062 | O=C1CCNc2c(Cl)cccc21 | [O][=C][C][C][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | O=C1CCNc2c(Cl)cccc21 |
CHEMBL1367063 | CCc1ccc(C(C)NC(=O)/C(C#N)=C\c2c[nH]nc2-c2ccccc2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#C][C][Branch1][C][C][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] | c16ccc7cc1.C=5c1c[nH]nc18.C3(=O)C=5C#N.c18ccccc1.C47C.CC6.N34 |
CHEMBL1367064 | O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)c1ccccc1 | [O][=C][Branch2][Ring1][N][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nc2ccccc2c(=O)n15.c14ccccc1.c16ccco1.O=C4C3.S37.C56 |
CHEMBL4945909 | O=C(Cc1ccsc1)N1CCn2nccc2C1 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][N][N][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2] | N13CCn2nccc2C1.c14ccsc1.O=C3C4 |
CHEMBL4945910 | CCCC1CC(C(=O)NC(C#N)c2ccc(F)cc2F)CCO1 | [C][C][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][Ring2][Ring1][Ring2] | c17ccc(F)cc1F.C16CC5CCO1.C47C#N.CCC6.C35=O.N34 |
CHEMBL4945911 | COCCN(C)c1ccc(CNCC2(c3ccc(F)cc3)CC2)cn1 | [C][O][C][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | c18ccc%10cn1.c1%11ccc(F)cc1.C19%11CC1.C4C5.N58C.CO4.C6%10.N67.C79 |
CHEMBL4945912 | COc1cc(C(=O)N(C)[C@H]2CCCN(CCCc3ccccc3)C2)ccc1C | [C][O][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=C][C][=C][Ring2][Ring1][=Branch2][C] | c15cc8ccc1C.C17CCCN6C1.c19ccccc1.C6CC9.C48=O.N47C.CO5 |
CHEMBL4945913 | CC(C)c1ccc(NC(=O)CCCC(=O)O)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][#C] | C2(=O)CCCC(=O)O.c14ccc3cc1.CC4C.N23 |
CHEMBL4945914 | Cc1nc(C2CCNCC2)cc(N2CCCCCC2)n1 | [C][C][=N][C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | Cc1nc3cc4n1.N13CCCCCC1.C14CCNCC1 |
CHEMBL1309261 | CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C(F)(F)F)oc2cc1OCC(=O)O | [C][C][C][=C][C][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O] | c17cc2c(=O)c8c6oc2cc15.c18ccc(F)cc1.C6(F)(F)F.C4C(=O)O.CC7.O45 |
CHEMBL1309263 | Cc1cc([N+](=O)[O-])nn1CCC(=O)NC1CCCCCC1 | [C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][N][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1] | Cc1cc([N+](=O)[O-])nn14.C13CCCCCC1.C4CC2=O.N23 |
CHEMBL1309264 | COc1ccc(NC(=O)C[S+]([O-])c2ccc(F)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | C3(=O)C[S+]([O-])c1ccc(F)cc1.c14ccc5cc1.CO4.N35 |
CHEMBL1309368 | O=S(=O)(c1c[nH]cn1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | [O][=S][=Branch1][C][=O][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] | O=S4(=O)c1c[nH]cn1.N14CCN3CC1.c15ccc(F)cc1.c16ccc(F)cc1.C356 |
CHEMBL1309369 | CCCN1C(=O)c2cc(C(=O)NC3CCCC3)ccc2C1O | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][C][Ring2][Ring1][C][O] | N17C(=O)c2cc6ccc2C1O.C15CCCC1.CCC7.C46=O.N45 |
CHEMBL1309370 | CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1nc(-c3ccc(F)cc3)cs1)C2=O | [C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][Ring2][Ring1][Branch2][=O] | CC1CCC2(CC1)NC(=O)N6C2=O.c17ccc(F)cc1.c15nc7cs1.C6C4=O.N45 |
CHEMBL4945925 | CC=CCS(=O)(=O)CC(=O)N1C(C)CCCC1C | [C][C][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C] | C=3CS(=O)(=O)CC2=O.N12C(C)CCCC1C.CC=3 |
CHEMBL4945926 | O=C(c1ccn(C(F)F)n1)N1CCCC[C@@H]1CCc1ccccc1 | [O][=C][Branch1][#C][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=Ring1][Branch2][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CCCCC15.c13ccn4n1.c16ccccc1.O=C23.C4(F)F.C5C6 |
CHEMBL4945927 | CCOc1ccccc1NC(=O)CC(=O)N[C@H](c1ccncc1)c1ccc(C)cc1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c15ccccc17.c19ccc(C)cc1.C2(=O)CC3=O.c18ccncc1.C689.CC4.O45.N27.N36 |
CHEMBL4945928 | Cc1ccc2c(Nc3ccc(Cl)cc3)c(C(=O)N3CCOCC3)cnc2n1 | [C][C][=C][C][=C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2] | Cc1ccc2c5c7cnc2n1.c16ccc(Cl)cc1.N14CCOCC1.C47=O.N56 |
CHEMBL4945929 | N#Cc1ccccc1S(=O)(=O)NC(C1CC1)C1CC1 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | N#Cc1ccccc1S3(=O)=O.C245.C14CC1.C15CC1.N23 |
CHEMBL4945930 | CC(C)n1ncnc1-c1ccc(C(=O)NCCCn2ccnn2)cc1 | [C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][P] | c18ccc5cc1.n16ncnc18.n17ccnn1.C4CC7.CC6C.C35=O.N34 |
CHEMBL1310234 | CC(C)Cn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n16c(=O)c5c(O)c2ccccc21.c14ccncc1.CC(C)C6.C35=O.N34 |
CHEMBL3353791 | c1ccc(-c2cc(-c3ccsc3)nc3c2COc2ccccc2-3)cc1 | [C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][C][=C][Ring1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2] | c15cc4nc2c1COc1ccccc1-2.c1ccc5cc1.c14ccsc1 |
CHEMBL4945931 | CC(C)(O)[C@H]1CCN(Cc2ccc(Cl)o2)C1 | [C][C][Branch1][C][C][Branch1][C][O][C@H1][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1][C][Ring1][N] | C15CCN3C1.c14ccc(Cl)o1.CC5(C)O.C34 |
CHEMBL1306450 | CCc1ccc2c(c1)cc(CN(Cc1ccco1)C(C)=O)c1nnnn12 | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][=O][C][=N][N][=N][N][Ring1][Branch1][Ring2][Ring1][Branch1] | c17ccc2c(c1)cc8c1nnnn12.c16ccco1.N345.C3(C)=O.CC7.C48.C56 |
CHEMBL1306580 | CCOc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)NCc1ccco1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=C][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17ccccc14.n14c%12nnc15.c1%11ccc(F)cc1.c1%13ccco1.C%10C3=O.CC6.O67.C8%12.N8%11.S%105.N39.C9%13 |
CHEMBL1306581 | COc1cccc2cc(C(=O)NCc3ccc(C)cc3)c(=N)oc12 | [C][O][C][=C][C][=C][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=N][O][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | c15cccc2cc7c(=N)oc12.c18ccc(C)cc1.C47=O.CO5.N46.C68 |
CHEMBL1306582 | Cc1ccc(Oc2nnc(-c3ccccc3)cc2C#N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][#N][C][=C][Ring2][Ring1][Branch1] | c14nnc6cc1C#N.Cc1ccc5cc1.c16ccccc1.O45 |
CHEMBL4945947 | Cc1ncoc1CNC(=O)NC[C@H](C)C1CC1 | [C][C][N][=C][O][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1] | Cc1ncoc16.C5C7C.C23=O.C17CC1.C46.N24.N35 |
CHEMBL4945948 | Cc1cccc(-c2noc(CN3CCC(n4cncn4)CC3)n2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=N][O][C][Branch2][Ring1][Ring1][C][N][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][O][=N][Ring1][P][=C][Ring2][Ring1][#Branch1] | Cc1cccc8c1.N15CCC7CC1.c18noc6n1.n17cncn1.C56 |
CHEMBL4945949 | Cc1c(C(=O)NC[C@H]2CCCN(Cc3ccco3)C2)n(C)c2ccc(F)cc12 | [C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][O][Ring1][#Branch1] | Cc1c7n(C)c2ccc(F)cc12.C19CCCN6C1.c18ccco1.C47=O.N45.C59.C68 |
CHEMBL4945950 | N#CCN(CC#N)C(=O)COc1ccc(Cl)c(Cl)c1 | [N][#C][C][N][Branch1][Ring2][C][C][#N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(Cl)c(Cl)c1.C2(=O)C3.N#CC5.N256.C6C#N.O34 |
CHEMBL4945951 | CCN(C(=O)CCc1nc(-c2nn(-c3ccc(C)cc3)c(=O)n(C)c2=O)no1)c1cccc(Cl)c1 | [C][C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C][C][C][=N][C][Branch2][Ring1][=N][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#C][=O][=N][O][Ring2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c19nn8c(=O)n(C)c1=O.c18ccc(C)cc1.c16cccc(Cl)c1.c17nc9no1.C4(=O)CC7.N456.CC5 |
CHEMBL1306583 | CCCCn1c(=N)n(CC(=O)c2ccc(Br)s2)c2ccccc21 | [C][C][C][C][N][C][=Branch1][C][=N][N][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n14c(=N)n5c2ccccc21.c13ccc(Br)s1.CCCC4.C5C3=O |
CHEMBL1306584 | COc1ccc(C(c2c(NC(C)=O)sc3c2CCCC3)N2CCN(CCO)CC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][Branch2][Ring1][=Branch1][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][=C][Ring1][=Branch2][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C] | c1%11c9sc2c1CCCC2.c15ccc%10cc16.N17CCN8CC1.C7%10%11.C4(C)=O.C8CO.CO5.N49.O6C |
CHEMBL1306585 | COc1ccccc1OP(C)(=O)Nc1ccc(C)cc1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][P][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | O3P(C)(=O)Nc1ccc(C)cc1C.c12ccccc13.CO2 |
CHEMBL523834 | COC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(C)=O | [C][O][C][=Branch1][C][=O][C@H1][Branch2][Ring1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][N][C][Branch1][C][C][=O] | C2(=O)C5CCCC6.c17cccc(O)c1O.C37=O.C4(C)=O.CO2.N36.N45 |
CHEMBL524012 | CC(C)N(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 | [C][C][Branch1][C][C][N][Branch1][P][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O] | c19ccc(Cl)c(Cl)c1.c13ccc8cc1.C6C(O)C2.S7(C)(=O)=O.CC4C.N456.C5C9.O23.N78 |
CHEMBL524098 | C=C[C@@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C | [C][=C][C@@][Branch1][C][O][Branch2][Ring2][Branch2][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][Branch1][C][C][C] | C15CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C.C=CC(O)(CCC5C)C(C)C |
CHEMBL524204 | CCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3ccnn3C)c(C)nc21 | [C][C][N][N][=C][C][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][=C][Branch1][C][C][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][O] | n19ncc2c6c%10c(C)nc21.C17CCOCC1.c18ccnn1C.C48=O.CC9.N67.C5%10.N45 |
CHEMBL4945961 | O=C(c1cc2ccncc2s1)N1CCC[C@@]12CCOC2 | [O][=C][Branch1][=C][C][=C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][C][C@@][Ring1][Branch1][C][C][O][C][Ring1][Branch1] | c14cc2ccncc2s1.N13CCCC12CCOC2.O=C34 |
CHEMBL4945962 | CC(C)n1nccc1-c1ccc(N2CCOCC2)cc1 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] | c15ccc3cc1.n14nccc15.N13CCOCC1.CC4C |
CHEMBL1876769 | C[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC1CC1 | [C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | N14CCn2c1nc1ccccc12.CC6C5=O.C34=O.C17CC1.N36.N57 |
CHEMBL1309383 | O=C(O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1 | [O][=C][Branch1][C][O][C][=N][O][C][Branch2][Ring1][=Branch1][C][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][Ring2][Ring1][C] | O=C(O)C1=NOC5C1.c14ncc6cc1Cl.C6(F)(F)F.C35.N34 |
CHEMBL1309384 | COc1cccc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=S][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch2] | c13cccc7c1.N7C(=S)N46.N15CCCCC1.c18ccco1.C4C5.CO3.C68 |
CHEMBL1309497 | O=C(Nc1ccc2[nH]c(-c3ccco3)nc2c1)c1cccs1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][NH1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][Ring1][#Branch2][=C][Ring1][=C][C][=C][C][=C][S][Ring1][Branch1] | c15ccc2[nH]c7nc2c1.c17ccco1.c16cccs1.O=C46.N45 |
CHEMBL4945966 | CN1CC[C@H](NC(=O)Nc2ccc(N3CCOCC3)nc2)C1 | [C][N][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][Ring2][Ring1][Branch1] | c17ccc6nc1.CN1CCC8C1.N16CCOCC1.C45=O.N48.N57 |
CHEMBL1309498 | NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2OCc2ccccc2F)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Branch2] | NS(=O)(=O)c1ccc6cc1.c17cc(Cl)ccc14.c18ccccc1F.N56.C57.O34.C38 |
CHEMBL1309499 | CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1cc(C)ccc1F | [C][C][C@@H1][C][C][=C][C@H1][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F] | C14CC=CC2C1C(=O)N3C26.c16cc(C)ccc1F.c15ccccc1.CC4.C35 |
CHEMBL1309501 | O=Cc1ccc(OCC(=O)NCC2CCCO2)cc1 | [O][=C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P] | O=Cc1ccc5cc1.C17CCCO1.C4C3=O.O45.N36.C67 |
CHEMBL4945970 | Cc1oc(S(=O)(=O)N(C)C)cc1-c1nc(C2CC2)no1 | [C][C][O][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=Ring1][O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | Cc1oc(S3(=O)=O)cc15.c15nc4no1.N3(C)C.C14CC1 |
CHEMBL4945971 | COCCc1nc(-c2ccc3[nH]nnc3c2)n([C@H]2CCS(=O)(=O)C2)n1 | [C][O][C][C][C][N][=C][Branch1][=C][C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][=Ring2][Ring1][Branch1] | c17ccc2[nH]nnc2c1.c15nc7n6n1.C16CCS(=O)(=O)C1.C4C5.CO4 |
CHEMBL4945972 | CCN(CC(F)(F)F)C(=O)c1ccc(-c2cncn2C)cc1 | [C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][Ring1][N] | c16ccc7cc1.c17cncn1C.C5C(F)(F)F.N345.C36=O.CC4 |
CHEMBL4945973 | Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCCC4)cnc32)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][S][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=Ring1][#C][Ring2][Ring1][C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2] | n17ncc2c(=O)n6cnc21.Cc1ccc7c(C)c1.N15CCCC1.C6C5=O |
CHEMBL4945974 | N#Cc1cccc(N2CCC[C@@]3(CCC(=O)N(CCc4c[nH]cn4)C3)C2)n1 | [N][#C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][C][C][C@@][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Ring1][=C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=Branch2] | N15CCCC2(CCC(=O)N6C2)C1.N#Cc1cccc5n1.c17c[nH]cn1.C6C7 |
CHEMBL1309502 | CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2C1=O | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][N][=O] | N19C(=O)c2ccc8cc2C1=O.c1%10nc2ccccc2[nH]1.c17ccc%10cc1.CC9(C)C.C68=O.N67 |
CHEMBL1310412 | CN(C)c1ccc(C2Nc3ccccc3C(=O)N2CCN2CCNC2=O)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=Branch2] | C17Nc2ccccc2C(=O)N15.c14ccc7cc1.N16CCNC1=O.CN4C.C5C6 |
CHEMBL4945981 | C[C@@H](CNC(=O)c1ccsc1)NC(=O)OC(C)(C)C | [C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c18ccsc1.CC6C7.C5(C)(C)C.C38=O.C24=O.N37.N46.O25 |
CHEMBL4945982 | Cn1cc(CNc2cccc(CNC(=O)OC(C)(C)C)c2)cn1 | [C][N][C][=C][Branch2][Ring1][N][C][N][C][=C][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][C][=N][Ring2][Ring1][=Branch1] | c18cccc%10c1.Cn1cc9cn1.C5(C)(C)C.C34=O.C69.N68.C7%10.N47.O35 |
CHEMBL4945983 | Nc1nnnn1NC/C=C/c1ccc(Cl)cc1 | [N][C][=N][N][=N][N][Ring1][Branch1][N][C][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Nc1nnnn1NCC=2.C=2c1ccc(Cl)cc1 |
CHEMBL3353862 | CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][#Branch1] | c15ccc8cc1.c17cc4no1.C16CCCN15.CC7(C)C.C8(F)(F)F.C36=O.N34 |
CHEMBL1306459 | COc1ccc(C(=O)Nc2nc3nc(-c4ccccc4)cc(O)n3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][N][Ring1][=N][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch2] | c17nc2nc9cc(O)n2n1.c16ccc8cc1.c19ccccc1.C58=O.CO6.N57 |
CHEMBL1306588 | Cc1ccc(-c2csc(NC(=O)C3=NN(C4CCS(=O)(=O)C4)C(=O)CC3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][O][C][=C][S][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=N][N][Branch1][=C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Ring1][=C][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | C5(=O)C1=NN7C(=O)CC1.Cc1ccc8cc1.C17CCS(=O)(=O)C1.c18csc6n1.N56 |
CHEMBL4945426 | CCNc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccccc3C)nn2)n1 | [C][C][N][C][=N][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][Branch1][=C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][Ring1][P][=N][Ring2][Ring1][N] | c1%13nc7nc5n1.c18ccc9nn1.c1%10ccccc1C.C%12(C)C.C4C6.CC%11.N%11%13.N%125.O78.O49.O6%10 |
CHEMBL4945427 | CCCc1cc(C(=O)N[C@@H](C)C(=O)Nc2ccc(C)cc2F)ccn1 | [C][C][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F][=C][C][=N][Ring2][Ring1][=Branch1] | c16ccc(C)cc1F.c18cc7ccn1.C5(C)C4=O.CCC8.C37=O.N35.N46 |
CHEMBL4945428 | Cc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)N4CCC(C)CC4)CC3)c(C)s2)no1 | [C][C][=N][C][Branch2][Ring2][#C][C][=C][C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C][=C][Branch1][C][C][S][Ring2][Ring1][Branch2][=N][O][Ring2][Ring1][=N] | c18cc(S6(=O)=O)c(C)s1.N16CCC7CC1.N15CCC(C)CC1.Cc1nc8no1.C57=O |
CHEMBL4945429 | Cc1cc(NC(=O)c2cnn(C)c2)cnc1N1CCCC[C@@H]1C | [C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][N][=C][Ring1][#C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C] | Cc1cc5cnc14.N14CCCCC1C.c16cnn(C)c1.C36=O.N35 |
CHEMBL4945430 | CC(C)Cn1c(CNC(=O)c2ccco2)nnc1N1CC[C@H](C(C)(C)C)C1 | [C][C][Branch1][C][C][C][N][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][N][=C][Ring1][=C][N][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2] | n17c5nnc18.N15CCC9C1.c16ccco1.CC(C)C7.C9(C)(C)C.C36=O.C48.N34 |
CHEMBL4945431 | C[C@@H](c1ccccn1)N(C)Cc1cnc(C2CCCCC2)s1 | [C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | c15ccccn1.c16cnc7s1.C17CCCCC1.CC35.N34C.C46 |
CHEMBL4945432 | CN(CC1(C)COC1)C(=O)Cc1cccnc1 | [C][N][Branch1][O][C][C][Branch1][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15cccnc1.C14(C)COC1.C2(=O)C5.CN23.C34 |
CHEMBL4945433 | CN(Cc1ncnn1C)c1ccc(C(=O)NC2CCCC2)nn1 | [C][N][Branch1][#Branch2][C][C][=N][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][=N][Ring1][=C] | c15ccc7nn1.c18ncnn1C.C16CCCC1.CN45.C37=O.C48.N36 |
CHEMBL4945434 | CCCOCCNC(=O)C1=C(C)NC(=O)N[C@H]1C | [C][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][Ring1][Branch2][C] | C2(=O)C1=C(C)NC(=O)NC1C.CCC3.C4C5.O34.N25 |
CHEMBL4945436 | CC1CCCN(C(=O)CC2(CC(=O)N3CCCC(C)C3)CCCC2)C1 | [C][C][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][C][Ring1][#C][C][Ring2][Ring1][Branch2] | CC1CCCN4C1.N15CCCC(C)C1.C167CCCC1.C4(=O)C6.C7C5=O |
CHEMBL1306589 | COC(=O)c1c(C)oc(C)c(C(=O)OC)c1=O | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][=O] | c14c(C)oc(C)c5c1=O.C24=O.C35=O.CO2.O3C |
CHEMBL1306590 | CN(C)c1ccc(-c2nnc(-c3ccccc3F)o2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring1][N][C][=C][Ring2][Ring1][C] | c14ccc5cc1.c16ccccc1F.c15nnc6o1.CN4C |
CHEMBL1306591 | COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NC(CCSC)C(=O)O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][N] | c15ccc8cc1.C=9c1ccccc1.C6(CC7)C(=O)O.N3C=9C4=O.C38=O.CO5.N46.S7C |
CHEMBL4945442 | Cn1nccc1-c1ccc(N2CCCC2)nn1 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=N][Ring1][O] | c14ccc3nn1.Cn1nccc14.N13CCCC1 |
CHEMBL4945443 | Cc1cccc(NC(=O)NCCn2nnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1C | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][N][=N][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring1][P][=C][Ring2][Ring1][=N][C] | n1%10nnc2cc(S8(=O)=O)ccc21.Cc1cccc9c1C.N18CCCC1.C56=O.C7C%10.N59.N67 |
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