ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4942520 | CCCN1CC2(CCN(C(=O)c3snnc3CC)CC2)C[C@H]1C(=O)O | [C][C][C][N][C][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][S][N][=N][C][=Ring1][Branch1][C][C][C][C][Ring1][#C][C][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O] | N15CC2(CCN4CC2)CC16.c17snnc18.CCC5.C47=O.C6(=O)O.C8C |
CHEMBL4942521 | O=C(NCC1CC1)c1cnc(-c2ccc(F)cc2)nc1N1CCC(Cc2ccccc2)CC1 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | c16cnc%10nc15.c1%10ccc(F)cc1.N15CCC8CC1.c19ccccc1.O=C36.C17CC1.N34.C47.C89 |
CHEMBL1370968 | CC(=O)Nc1cc(C(N)=O)c(Cl)cc1Cl | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Cl] | c13cc4c(Cl)cc1Cl.CC2=O.C4(N)=O.N23 |
CHEMBL1370970 | CCc1c(C)c2ccc(OCC(=O)OC)cc2oc1=O | [C][C][C][=C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][N][O][C][Ring1][P][=O] | c16c(C)c2ccc5cc2oc1=O.C4C3=O.CC6.O45.O3C |
CHEMBL1370971 | O=S(=O)(c1ccc2c(c1)C(O)c1ccccc1CC2)C(F)(F)F | [O][=S][=Branch1][C][=O][Branch2][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F] | O=S(=O)(c1ccc2c(c1)C(O)c1ccccc1CC2)C(F)(F)F |
CHEMBL1364091 | O=C(c1ccc2c(c1)N(Cc1ccccc1)CCS2)N1CCCCC1 | [O][=C][Branch2][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)N4CCS2.c16ccccc1.N13CCCCC1.O=C35.C46 |
CHEMBL4942585 | CC1(C)CN(c2ncnc3[nH]c(Cl)cc23)[C@H]2COC[C@@H]2O1 | [C][C][Branch1][C][C][C][N][Branch1][P][C][=N][C][=N][C][NH1][C][Branch1][C][Cl][=C][C][Ring1][#Branch2][=Ring1][=Branch1][C@H1][C][O][C][C@@H1][Ring1][Branch1][O][Ring2][Ring1][Ring2] | CC1(C)CN4C2COCC2O1.c14ncnc2[nH]c(Cl)cc12 |
CHEMBL1364092 | CCCCn1c(CNC(=O)C(C)(C)C)nc2ccccc21 | [C][C][C][C][N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | n15c6nc2ccccc21.C3(=O)C(C)(C)C.CCCC5.C46.N34 |
CHEMBL1366058 | COc1ccc(Cc2nc(C(=O)Nc3ccc(Cl)cc3)cs2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][#C][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.c16ccc(Cl)cc1.c18nc7cs1.C47=O.CO5.C89.N46 |
CHEMBL4942637 | O=C(N[C@H]1COc2cc(F)c(Br)cc21)c1ncoc1C1CC1 | [O][=C][Branch2][Ring1][Branch1][N][C@H1][C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Ring1][O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | N3C1COc2cc(F)c(Br)cc21.c14ncoc15.O=C34.C15CC1 |
CHEMBL1366061 | COc1cccc(Cn2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2] | n18c(=O)cnc2cnc6nc21.c15cccc9c1.c17ccccc1.CO5.C89.N67 |
CHEMBL1366062 | Clc1cccc(CSC2=NCCCN2)c1 | [Cl][C][=C][C][=C][C][Branch1][O][C][S][C][=N][C][C][C][N][Ring1][=Branch1][=C][Ring1][=C] | Clc1cccc4c1.S3C1=NCCCN1.C34 |
CHEMBL4942702 | O=C(Nc1nnn[nH]1)C1CC1c1ccccc1OC(F)(F)F | [O][=C][Branch1][=Branch2][N][C][=N][N][=N][NH1][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F] | c16ccccc13.c14nnn[nH]1.O3C(F)(F)F.C15CC16.O=C25.N24 |
CHEMBL4942704 | Cc1ccc(N2CCN(C(=O)c3cc(-c4cccc5ccccc45)[nH]n3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][NH1][N][=Ring1][#C][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] | c19cccc2ccccc12.Cc1ccc7cc1.N17CCN6CC1.c18cc9[nH]n1.C68=O |
CHEMBL4942705 | Cc1cnc(NC(=O)CCC(=O)Nc2nc(C(=O)O)c(C(C)C)s2)s1 | [C][C][=C][N][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][O][S][Ring2][Ring1][Branch2] | C3(=O)CCC4=O.c16nc7c8s1.Cc1cnc5s1.C7(=O)O.C8(C)C.N35.N46 |
CHEMBL4942706 | CNC(=O)c1cccc(N2CC[C@@]3(CCCN(C4CCCC4)C3=O)C2)n1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][C][C@@][Branch2][Ring1][C][C][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][=O][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | N16CCC2(CCCN8C2=O)C1.c17cccc6n1.C18CCCC1.C57=O.CN5 |
CHEMBL1367775 | Cc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c(Br)c1 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][C][Br][=C][Ring2][Ring1][#Branch1] | S4(=O)(=O)c1ccc6cc1.Cc1ccc5c(Br)c1.c16coc(C)n1.N45 |
CHEMBL1367913 | COc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)NCCN2CCOCC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][/C][=Branch1][O][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][O][C] | c15ccc9cc16.C=%10c1ccccc1F.N3C=%10C4=O.N18CCOCC1.C39=O.C7C8.CO5.N47.O6C |
CHEMBL4942788 | Clc1ccc([C@H]2CCCCNC2)cc1 | [Cl][C][=C][C][=C][Branch1][#Branch2][C@H1][C][C][C][C][N][C][Ring1][#Branch1][C][=C][Ring1][=N] | Clc1ccc3cc1.C13CCCCNC1 |
CHEMBL4942789 | CCOc1cc(CN2CCOC3(CCCC3)C2)ccc1OC | [C][C][O][C][=C][C][Branch2][Ring1][C][C][N][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=C][C][=C][Ring1][P][O][C] | N17CCOC2(CCCC2)C1.c15cc8ccc16.CC4.O45.C78.O6C |
CHEMBL1367915 | COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)/C=C/c1ccco1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1] | c13ccc(Cl)cc14.C4(=O)NNC(=S)N2.C=5c1ccco1.C2(=O)C=5.CO3 |
CHEMBL1367916 | CCOc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1cccc(C)c1 | [C][C][O][C][=C][C][Branch2][Ring1][Ring1][C][=N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][N][Ring1][=Branch2][O][=C][C][=C][Ring1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c16cc%10ccc17.c1%10nc(C)c9n1O.c18cccc(C)c1.C5C3=O.C9(C)=O.CC4.O46.O57.N38 |
CHEMBL1367917 | CS(=O)(=O)Nc1cccc(-c2nc(N3CCOCC3)c3ccccc3n2)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][S][=C][Ring2][Ring1][=Branch1] | c17nc5c2ccccc2n1.c16cccc7c1.N15CCOCC1.CS4(=O)=O.N46 |
CHEMBL1367918 | CCOP(=O)(OCC)C(NC(=O)c1ccccc1Cl)=C(Cl)Cl | [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][C][Cl][Cl] | O3P(=O)(O4)C(N2)=C(Cl)Cl.c15ccccc1Cl.C25=O.CC3.C4C |
CHEMBL4942848 | O=C(c1ccc(Cl)s1)N1CCN(c2ncc(F)cn2)C(=O)C1 | [O][=C][Branch1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C] | N13CCN5C(=O)C1.c15ncc(F)cn1.c14ccc(Cl)s1.O=C34 |
CHEMBL4942849 | COc1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3nnnn32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][O][C@H1][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=N][N][=N][N][Ring1][Branch1][Ring1][S][C][=C][Ring2][Ring1][=Branch1][O][C] | c14ccc(C2CC6Nc3nnnn32)cc15.c16ccc(Br)cc1.CO4.O5C |
CHEMBL4942850 | COc1cnc(NC(=O)NCCc2nc3c(s2)CCC3)s1 | [C][O][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | c19nc2c(s1)CCC2.c16cnc8s1.C45=O.C7C9.CO6.N48.N57 |
CHEMBL4942851 | O=C1COc2c(cccc2NC(=O)N2CC(F)(F)OC(F)(F)C2)N1 | [O][=C][C][O][C][=C][Branch2][Ring1][S][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][O][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch2][N][Ring2][Ring1][#Branch1] | O=C1COc2c5cccc2N1.N14CC(F)(F)OC(F)(F)C1.C34=O.N35 |
CHEMBL4942852 | O=C(Cn1ccccc1=O)N1CC[C@@]2(CCCN(CC3CC3)C2=O)C1 | [O][=C][Branch1][O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][C@@][Branch1][P][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=O][C][Ring1][#C] | N14CCC2(CCCN6C2=O)C1.n15ccccc1=O.O=C4C5.C17CC1.C67 |
CHEMBL4942853 | CCOc1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4cccc(Cl)c4)oc3C)CC2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=Ring1][N][C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N] | c16ccc(S8(=O)=O)cc1.N18CCN7CC1.c19nc%10oc1C.c1%10cccc(Cl)c1.CC5.O56.C79 |
CHEMBL4942854 | COc1ccc(-c2ccc(N3CCN(C(=O)CN(C[C@H]4CCCO4)C(=O)CC(C)C)CC3)nn2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Branch1][Ring1][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch1][N][=N][Ring2][Ring1][N][C][Branch1][Ring1][O][C... | c17ccc%13c8c1.c1%13ccc%11nn1.N1%11CCN5CC1.C6(=O)CC(C)C.C1%12CCCO1.C5(=O)C9.N69%10.CO7.C%10%12.O8C |
CHEMBL4942855 | Cc1cc(C)n(C[C@H](C)N2CCN(CCc3ccccc3)CC2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C@H1][Branch1][C][C][N][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n6n1.N14CCN5CC1.c17ccccc1.C6C4C.C5C7 |
CHEMBL1369835 | O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)NNC(=O)c1ccccc1O | [O][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][=N][=S][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | O=C(CC5)NNC3=O.N15C(=O)C=4SC1=S.C=4c1ccccc1.c13ccccc1O |
CHEMBL1369836 | COc1ccc(-c2csc(-c3[nH]cnc3N)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][NH1][C][=N][C][=Ring1][Branch1][N][=N][Ring1][O][C][=C][Ring1][P] | c14ccc6cc1.c16csc5n1.c15[nH]cnc1N.CO4 |
CHEMBL1369844 | O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(F)cc2F)c1=O)NCCc1ccccc1 | [O][=C][Branch2][Ring2][=N][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][#Branch1][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n17c(=O)c2ccccc2n8c1=O.c16ccc(F)cc1F.O=C3CCCC7.c19ccccc1.C8C4=O.C5C9.N46.N35 |
CHEMBL1369845 | Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccco3)c(O)nc2cc1C | [C][C][=C][C][=C][C][Branch2][Ring1][S][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][C][O][N][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][C] | Cc1cc2cc9c(O)nc2cc1C.c1%10ccc2c(c1)OCO2.c18ccco1.N567.C58=O.C69.C7%10 |
CHEMBL1369846 | CCn1c(=S)sc2c(=O)n(CC(=O)NC(C)CCc3ccccc3)c(C)nc21 | [C][C][N][C][=Branch1][C][=S][S][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][C][=Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2] | n16c(=S)sc2c(=O)n7c(C)nc21.c18ccccc1.C5(C)CC8.C7C4=O.CC6.N45 |
CHEMBL4942898 | C[C@@H](Cc1ccc(Br)cc1)C(=O)NCc1ncnn1C | [C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=N][N][Ring1][Branch1][C] | c15ccc(Br)cc1.CC(C5)C2=O.c14ncnn1C.N23.C34 |
CHEMBL4942899 | O=C(Cn1c(=O)c2sccc2n(CC(=O)Nc2cccc(Cl)c2Cl)c1=O)NCCc1ccccc1 | [O][=C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][=Branch1][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n17c(=O)c2sccc2n8c1=O.c16cccc(Cl)c1Cl.c19ccccc1.O=C3C7.C8C4=O.C5C9.N46.N35 |
CHEMBL4942900 | O=C(O)c1cncc(C(=O)N(CCc2cccc(F)c2)C2CC2)c1 | [O][=C][Branch1][C][O][C][=C][N][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] | c16cncc7c1.c18cccc(F)c1.O=C6O.C37=O.N345.C4C8.C15CC1 |
CHEMBL4942901 | CC(=O)N[C@@H]1CN(C(=O)NCc2ccn(C(C)C)n2)C[C@H]1c1ccnn1C | [C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][Branch2][C][C@H1][Ring1][P][C][=C][C][=N][N][Ring1][Branch1][C] | C17CN4CC1%10.c19ccn8n1.c1%10ccnn1C.CC3=O.C45=O.C8(C)C.N37.N56.C69 |
CHEMBL4942902 | C#CCNC(=O)[C@H](C#N)c1nc(C)c(C)s1 | [C][#C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] | c14nc(C)c(C)s1.C2(=O)C4C#N.C#CC3.N23 |
CHEMBL4942903 | CCc1c(C)c(C(=O)N[C@@H](C)c2ccccc2)n(Cc2ccc(C)cc2)c1C | [C][C][C][C][Branch1][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][=Branch2][C] | c17c(C)c5n6c1C.c19ccc(C)cc1.c18ccccc1.C35=O.C48C.CC7.N34.C69 |
CHEMBL4942904 | COc1ccc([C@@H]2CCCN2C(=O)CNC(C)(C)c2nccs2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][N][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][O][C] | c14ccc9cc15.C19CCCN13.c18nccs1.C3(=O)C6.C78(C)C.CO4.N67.O5C |
CHEMBL1369847 | Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccs2)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][C] | Cc1ccc6cc1C.S5(=O)(=O)c1cccs1.C3(=O)C4.N45C.N36 |
CHEMBL1369848 | O=C(NCCN1CCN(c2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring2][Ring1][C] | S7(=O)(=O)c1cccc2nonc12.N16CCN8CC1.C19CCN7CC1.c18ccccc1.O=C49.C5C6.N45 |
CHEMBL1371631 | CC(C)(C)NCC[C@@H](O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][C@@H1][Branch1][C][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring2][Ring1][C][Ring1][#Branch2] | c16cc5nc2c7cccc12.C4CC6O.CC3(C)C.C5(F)(F)F.C7(F)(F)F.N34 |
CHEMBL1371632 | CC(C)CCNC(=O)Cc1ccc(Nc2nc(S)nc3ccccc23)cc1 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][C][S][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16nc(S)nc2ccccc12.c18ccc7cc1.CC(C)CC5.C4(=O)C8.N45.N67 |
CHEMBL4942964 | CC(C)c1cc(NC(=O)N(C)Cc2cscn2)no1 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][=N][Ring1][Branch1][=N][O][Ring1][S] | c17cc6no1.c18cscn1.CC7C.C34=O.N45C.N36.C58 |
CHEMBL4942965 | Cn1cncc1C1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 | [C][N][C][=N][C][=C][Ring1][Branch1][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P] | S3(=O)(=O)c1c(F)cccc1F.C14CCN3CC1.Cn1cncc14 |
CHEMBL4942966 | CN(C)c1nccnc1NCCCc1nnc2ccccn12 | [C][N][Branch1][C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16nnc2ccccn12.c14nccnc15.C3CC6.CN4C.N35 |
CHEMBL4942967 | Cc1nc(N2CCC(N3CCc4ccccc4C3)CC2)c2cnn(C)c2n1 | [C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring1][S][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch2] | Cc1nc5c2cnn(C)c2n1.N16CCc2ccccc2C1.N15CCC6CC1 |
CHEMBL4942968 | COc1ccccc1-c1nc2ccc(C)cn2c1NC(=O)Nc1ccc(C)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c18nc2ccc(C)cn2c16.c15ccccc18.c17ccc(C)cc1.C34=O.CO5.N36.N47 |
CHEMBL1371633 | Cc1csc(NC(=O)CCc2nc3ccccc3s2)n1 | [C][C][=C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | c16nc2ccccc2s1.Cc1csc5n1.C4(=O)CC6.N45 |
CHEMBL1371634 | CN(C)CN1C(=O)S/C(=C2/C(=O)N(CN(C)C)c3ccccc32)C1=O | [C][N][Branch1][C][C][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][=Branch2][=C][/C][=Branch1][C][=O][N][Branch1][#Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Ring2][Ring1][Ring2][=O] | C1=4C(=O)N(CN(C)C)c2ccccc21.N15C(=O)SC=4C1=O.CN(C)C5 |
CHEMBL1371724 | Cc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(Br)s3)CC2C)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][C][=C][Ring2][Ring1][#Branch2] | S6(=O)(=O)c1ccc(Br)s1.N17CCN4CC1C.Cc1ccc7cc1.C4(=O)C5.N56 |
CHEMBL1371725 | Cc1ccc(NC(=O)c2ccccc2Br)cc1S(=O)(=O)N(C)C | [C][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1ccc5cc1S4(=O)=O.c16ccccc1Br.C36=O.N4(C)C.N35 |
CHEMBL4943046 | Cc1ncn(CCNC(=O)[C@@H]2CCc3ccccc32)c1C | [C][C][N][=C][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Ring2][Ring1][Ring1][C] | C4(=O)C1CCc2ccccc21.Cc1ncn6c1C.C6C5.N45 |
CHEMBL4943047 | Cc1cccc(-c2noc(C3C4CCC(O4)C3C(F)(F)F)n2)c1F | [C][C][=C][C][=C][C][Branch2][Ring1][S][C][=N][O][C][Branch2][Ring1][=Branch1][C][C][C][C][C][Branch1][Ring2][O][Ring1][Branch1][C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][S][=C][Ring2][Ring1][=Branch1][F] | Cc1cccc7c1F.C16C2CCC(O2)C15.c17noc6n1.C5(F)(F)F |
CHEMBL1371726 | O=C(NCc1ccccc1)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch2][Ring1][Branch2][N][P][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C57NP(=O)(c1ccccc1)c1ccccc1.c16ccccc1.c17ccccc1.C14CC15.O=C24.N23.C36 |
CHEMBL1365942 | CCn1c(=O)cc(OCC(=O)Nc2cc(Cl)c(OC)cc2OC)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O] | n19c(=O)cc5c2ccccc21.c18cc(Cl)c6cc17.C4C3=O.CC9.O45.N38.O6C.O7C |
CHEMBL1365943 | COc1ccc(CN2CCN(C(C)C)C(CCO)C2)cc1Cn1cccn1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][Ring2][C][C][O][C][Ring1][N][C][=C][Ring2][Ring1][Ring1][C][N][C][=C][C][=N][Ring1][Branch1] | c13ccc8cc19.N14CCN5C7C1.n16cccn1.C5(C)C.C7CO.CO3.C48.C69 |
CHEMBL1365945 | O=C(COc1ccccc1)NCc1cccs1 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][S][Ring1][Branch1] | c14ccccc1.c16cccs1.O=C2C3.O34.N25.C56 |
CHEMBL4943115 | O=C(O)Cc1coc(NC(=O)c2ccc(Br)cc2)n1 | [O][=C][Branch1][C][O][C][C][=C][O][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][#C] | c15ccc(Br)cc1.c16coc4n1.O=C(O)C6.C35=O.N34 |
CHEMBL4943116 | CC1CC2CCCCC2N1Cc1nnc(C2CCC2)o1 | [C][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2] | CC1CC2CCCCC2N13.c14nnc5o1.C15CCC1.C34 |
CHEMBL1365946 | COc1cc(NC(=S)N2CCN(c3ccccn3)CC2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=S][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C] | N8C(=S)N1CCN7CC1.c14cc8cc5c16.c17ccccn1.CO4.O5C.O6C |
CHEMBL1366064 | CC(Cl)C(=O)NN=C(c1ccccc1)c1ccccc1 | [C][C][Branch1][C][Cl][C][=Branch1][C][=O][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(Cl)C(=O)NN=C(c1ccccc1)c1ccccc1 |
CHEMBL1366065 | CCc1ccccc1NC(c1nnc(-c2cccc(F)c2)o1)c1ccc(F)cc1Cl | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c17ccc(F)cc1Cl.c16ccccc14.c18cccc(F)c1.c15nnc8o1.C357.CC6.N34 |
CHEMBL1366066 | CC1(C)CC(N2CCC(=O)NC2=S)CC(C)(C)N1 | [C][C][Branch1][C][C][C][C][Branch1][=N][N][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=S][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][P] | CC1(C)CC3CC(C)(C)N1.N13CCC(=O)NC1=S |
CHEMBL4943175 | NCCOc1cccc(Br)c1 | [N][C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c13cccc(Br)c1.NCC2.O23 |
CHEMBL4943176 | COc1ccc(C(=O)N2CCOC[C@H](Oc3ccc(C(F)(F)F)cn3)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2] | N14CCOCC6C1.c17ccc8cc1.c15ccc9cn1.C9(F)(F)F.C48=O.CO7.O56 |
CHEMBL4943177 | CN1c2ccccc2C(C)(C)[C@@]12CC(c1cccc(S(=O)(=O)N3CCCC3)c1)=NO2 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C@@][Ring1][O][C][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][=N][O][Ring2][Ring1][Ring1] | CN1c2ccccc2C(C)(C)C12CC(c1cccc(S4(=O)=O)c1)=NO2.N14CCCC1 |
CHEMBL4943178 | O=C(C1CCC1)N1CCC2(CC1)C[C@@H](Cc1cccc(F)c1)CCO2 | [O][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][Ring1][S] | N13CCC2(CC1)CC5CCO2.c16cccc(F)c1.C14CCC1.O=C34.C56 |
CHEMBL4943179 | CN(CC1(CO)CCC1)C(=O)CCN1CCCCC1=O | [C][N][Branch1][N][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O] | N14CCCCC1=O.C156CCC1.C2(=O)CC4.CN23.C35.C6O |
CHEMBL4943180 | N#Cc1ccc(C(=O)NCc2nccn2CCCc2ccccc2)[nH]1 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][#Branch1] | N#Cc1ccc5[nH]1.c17nccn16.c18ccccc1.C6CC8.C35=O.N34.C47 |
CHEMBL4943181 | COc1ccc(C)cc1S(=O)(=O)C1CS(=O)(=O)CC1NCCCc1ccccc1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][#Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12ccc(C)cc1S(=O)(=O)C1CS(=O)(=O)CC14.c15ccccc1.C3CC5.CO2.N34 |
CHEMBL3353718 | COc1ccc(/C=C/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][=C][/C][=C][\S][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][Ring1][N][=O][C][=C][Ring2][Ring1][=Branch1] | C1=6SC(c2ccc(C)cc2)=NC1=O.c14ccc(C=5)cc1.C=5C=6.CO4 |
CHEMBL1367651 | CCc1ccc(OC)c(-c2csc(N)n2)c1 | [C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][=C][Ring1][=C] | c14ccc3c5c1.c15csc(N)n1.CC4.O3C |
CHEMBL1367776 | COc1cccc(N(C(=O)c2ccco2)c2nc(-c3sc(NC(=O)c4ccco4)nc3C)cs2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][S][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][Branch2][Ring1][#Branch1][C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][C][=Ring1][=N][C][=C][S][Ring2][Ring1][Ring1][=C][Ring2][Ring1][P] | c17cccc%10c1.c1%13sc9nc1C.c18nc%13cs1.c1%11ccco1.c1%12ccco1.N58%10.C5%11=O.C6%12=O.CO7.N69 |
CHEMBL1367777 | COc1ccc(/C=C/C(=O)c2oc3ccc(F)cc3c2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=C][/C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][C][=C][Ring2][Ring1][Branch1] | c15oc2ccc(F)cc2c1C.c14ccc(C=6)cc1.C=6C5=O.CO4 |
CHEMBL4943246 | CON(C)c1ncnc2scc(-c3ccc(Cl)cc3)c12 | [C][O][N][Branch1][C][C][C][=N][C][=N][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][=Ring1][N] | CON(C)c1ncnc2scc4c12.c14ccc(Cl)cc1 |
CHEMBL4943247 | O=C(NCc1ccc(F)cc1F)c1ccc(-c2cccs2)nc1 | [O][=C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][O] | c16ccc(F)cc1F.c15ccc7nc1.c17cccs1.O=C35.N34.C46 |
CHEMBL4943248 | C#CCCC1(CCC(=O)N2CCCC[C@H]2C(F)F)N=N1 | [C][#C][C][C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][F][F][N][=N][Ring1][S] | N13CCCCC16.C5CC3=O.C#CCC4.C145N=N1.C6(F)F |
CHEMBL4943249 | CNC(=O)CCCC(=O)N1CCCC1C1CCCc2ccccc21 | [C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N14CCCC1C1CCCc2ccccc21.C3(=O)CCCC4=O.CN3 |
CHEMBL1367778 | CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NCCCn3ccnc3)ccc12 | [C][C][C][=C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][Branch1] | c19cc(=O)oc2c(C)c6ccc12.C5(C)C4=O.n18ccnc1.C7CC8.CC9.O56.N47 |
CHEMBL1367779 | CC1CCN(c2nnc(-c3cccs3)c3ccccc23)CC1 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | c14nnc5c2ccccc12.CC1CCN4CC1.c15cccs1 |
CHEMBL1367780 | O=C(Nc1nonc1-c1ccc(F)cc1)c1ccco1 | [O][=C][Branch2][Ring1][Ring2][N][C][=N][O][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | c15ccc(F)cc1.c13nonc15.c14ccco1.O=C24.N23 |
CHEMBL1367781 | Cc1cc(Cl)ccc1OCCCC(=O)NNC(=O)c1ccccc1O | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | C2CCC(=O)NNC4=O.Cc1cc(Cl)ccc13.c14ccccc1O.O23 |
CHEMBL1369700 | COc1ccccc1NC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S6(=O)(=O)c1cccs1.c14ccccc17.C18CCCN16.C2(=O)C3=O.CO4.N27.N35.C58 |
CHEMBL1369701 | CCCCN(C(=O)c1ccccc1OCc1ccc(F)cc1)c1c(N)n(CCC)c(=O)[nH]c1=O | [C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Branch1][C][N][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][NH1][C][Ring1][O][=O] | c16c(N)n8c(=O)[nH]c1=O.c17ccccc14.c19ccc(F)cc1.CCCC5.N256.C27=O.C8CC.O34.C39 |
CHEMBL4943390 | COC(=O)[C@@H](OC(=O)c1cc(C)no1)C1CC1 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][S][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15cc(C)no1.C2(=O)C46.C35=O.C16CC1.CO2.O34 |
CHEMBL4943391 | CCn1ccnc1[C@H]1CCCN(C(=O)c2cccnc2O)C1 | [C][C][N][C][=C][N][=C][Ring1][Branch1][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][Ring1][#C] | C16CCCN3C1.c14cccnc1O.n15ccnc16.C34=O.CC5 |
CHEMBL4943392 | C#CC(NC(=O)c1cnc2n1CCOC2)C1CCCO1 | [C][#C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][O][C][Ring1][=Branch1][C][C][C][C][O][Ring1][Branch1] | c15cnc2n1CCOC2.C16CCCO1.C#CC46.C35=O.N34 |
CHEMBL4943393 | CC(C)n1c(=O)sc2cc(NS(=O)(=O)c3cccc(F)c3)ccc21 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][S][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][Ring2][Ring1][Branch1] | n16c(=O)sc2cc5ccc21.S4(=O)(=O)c1cccc(F)c1.CC6C.N45 |
CHEMBL1369703 | Cc1ccccc1Nc1nc(N)nc(CSc2n[nH]c(N)n2)n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][N][=N][C][Branch1][=N][C][S][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][=N][Ring1][#C] | c14nc6nc(N)n1.Cc1ccccc15.c17n[nH]c(N)n1.N45.C36.S37 |
CHEMBL1369704 | CC(C)CN(CC(C)C)C(=O)c1cc2c(=O)n3ccccc3nc2s1 | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][S][Ring1][=C] | c17cc2c(=O)n3ccccc3nc2s1.CC(C)C5.C6C(C)C.N456.C47=O |
CHEMBL1369705 | COc1ccc(-c2ccc(C#N)c(SCC(=O)NCc3ccco3)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2][O][C] | c1%11ccc(C#N)c%10n1.c15ccc%11cc16.c19ccco1.C8C4=O.CO5.S8%10.N47.C79.O6C |
CHEMBL4943464 | CCCN(CCOC)C(=O)NCc1cc(O)ncn1 | [C][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][O][=N][C][=N][Ring1][#Branch1] | c18cc(O)ncn1.CCC5.N256.C6C4.C23=O.O4C.N37.C78 |
CHEMBL4943465 | COC[C@H]1CCCN1S(=O)(=O)NCCCC1CCCC1 | [C][O][C][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][Ring1][Branch1] | C14CCCN1S(=O)(=O)N3.C15CCCC1.C3CC5.CO2.C24 |
CHEMBL4943466 | Cc1noc(-c2cccc(F)c2)c1C(=O)N[C@@H](C)CCc1ccccc1 | [C][C][=N][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1noc7c15.c17cccc(F)c1.c16ccccc1.C4(C)CC6.C35=O.N34 |
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