ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4942350 | CC1CC(OC(=O)c2cc(-c3cccc(Cl)c3)[nH]n2)C(=O)O1 | [C][C][C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][NH1][N][=Ring1][N][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1] | CC1CC5C(=O)O1.c17cccc(Cl)c1.c16cc7[nH]n1.C46=O.O45 |
CHEMBL4942351 | O=C(O)c1ccc2c(NC3CCCC3)ncnc2c1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=N][C][=N][C][Ring1][N][=C][Ring1][S] | c16ccc2c4ncnc2c1.C15CCCC1.O=C6O.N45 |
CHEMBL4942352 | COc1ccc(CN(C(=O)COc2c(C)cccc2C)[C@H]2CCS(=O)(=O)C2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C] | c15ccc%10cc17.c16c(C)cccc1C.C19CCS(=O)(=O)C1.C3(=O)C4.N389.CO5.C8%10.O46.O7C |
CHEMBL4942353 | O=C(NC(c1cccc(Cl)c1)C1CCCCC1)C1CCC(C(=O)O)NC1 | [O][=C][Branch2][Ring1][Branch2][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][Ring1][=Branch2] | c17cccc(Cl)c1.C15CCC4NC1.C16CCCCC1.O=C25.C367.C4(=O)O.N23 |
CHEMBL4942354 | Cc1ccc2[nH]cc(CCC(=O)NCC(=O)Nc3cccnc3)c2c1 | [C][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2[nH]cc8c2c1.c17cccnc1.C8CC4=O.C6C5=O.N46.N57 |
CHEMBL4942356 | CCOC1CC(NC(=O)CCc2nc(C3CC3)no2)C12CCCCC2 | [C][C][O][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring1][P][C][C][C][C][C][Ring1][=Branch1] | C16CC7C12CCCCC2.c18nc9no1.C4(=O)CC8.C19CC1.CC5.O56.N47 |
CHEMBL1369757 | COc1ccc(CCN2CC(C(=O)NCCc3ccccc3C(F)(F)F)CCC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][N][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][=C] | N18CC7CCC1=O.c15ccc9cc1.c1%10ccccc1%11.C%11(F)(F)F.C9C8.C47=O.C6C%10.CO5.N46 |
CHEMBL1369758 | Cc1ccccc1C(=O)c1cccn1CC(=O)NCCC1=CCCCC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] | C3CC1=CCCCC1.Cc1ccccc15.c14cccn16.C6C2=O.C45=O.N23 |
CHEMBL1369760 | Cc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1 | [C][C][=N][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][S][Ring2][Ring1][Branch1] | C18CCN5CC1.Cc1nnc6s1.c17ccco1.C48=O.C57=O.N46 |
CHEMBL4942431 | CCCn1ncc(C(=O)NCCCn2ccnn2)c1C | [C][C][C][N][N][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=N][Ring1][Branch1][=C][Ring1][S][C] | n16ncc5c1C.n17ccnn1.C4CC7.CCC6.C35=O.N34 |
CHEMBL1369761 | O=C(CNS(=O)(=O)c1ccc(C(=O)N2CCCCC2)cc1)N1CCCCC1 | [O][=C][Branch2][Ring1][S][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1] | S6(=O)(=O)c1ccc7cc1.N14CCCCC1.N13CCCCC1.O=C3C5.C47=O.N56 |
CHEMBL1370256 | CCOc1cc(CNCCc2ccccc2)ccc1OCC(=O)NC(C)(C)C | [C][C][O][C][=C][C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c17cc%12ccc18.c14ccccc1.C6C3=O.C%11(C)(C)C.C%10C4.CC5.O57.C9%12.N9%10.O68.N3%11 |
CHEMBL1371078 | COc1ccc(OC)c(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)cs4)c2=O)C(=O)CC(C)(C)C3)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Branch1][Branch1][N][C][=C][Branch2][Ring1][#C][C][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][Ring2][Ring1][C][=O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ri... | n18c2c(cc9c1=O)C(=O)CC(C)(C)C2.c16ccc7c8c1.c1%10ccc(Cl)cc1.c19nc%10cs1.CO6.O7C |
CHEMBL1371087 | CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(C)c3)N2C1=O | [C][C][C][C][N][C][=Branch1][C][=O][C][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O] | C19N=C2c3ccccc3N=C(S7)N2C1=O.c18cccc(C)c1.CCCC6.C4(=O)C9.C7C5=O.N46.N58 |
CHEMBL1371089 | Cc1cc(O)n2nc(Nc3cccc(Cl)c3)nc2n1 | [C][C][C][=C][Branch1][C][O][N][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring1][=N][N][=Ring2][Ring1][C] | Cc1cc(O)n2nc4nc2n1.c15cccc(Cl)c1.N45 |
CHEMBL1371090 | CC(C)(C)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1] | c18nnc9n16.c19ccco1.c17ccco1.CC4(C)C.C3(=O)C5.N34.S58.C67 |
CHEMBL1371091 | Cc1ccc(-n2ncc3c(SCC(=O)NNC(=O)c4ccco4)ncnc32)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][N][=C][C][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][=C][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | n17ncc2c8ncnc21.C5C(=O)NNC6=O.Cc1ccc7cc1.c16ccco1.S58 |
CHEMBL1371092 | O=C(NCCN1CCOCC1)c1cc(Sc2ccccc2Cl)nc2ccccc12 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | c16cc7nc2ccccc12.c18ccccc1Cl.N15CCOCC1.O=C36.C4C5.N34.S78 |
CHEMBL1371093 | O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1cnccn1 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][C][=C][N][=C][C][=N][Ring1][=Branch1] | c15ccc6cc1.c17cnccn1.c18ccco1.O=C37.C48=O.N35.N46 |
CHEMBL1367065 | CCOC(=O)[C@H]1[C@H]2COc3ccc(Cl)cc3[C@@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]12C | [C][C][O][C][=Branch1][C][=O][C@H1][C@H1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@][Ring2][Ring1][#Branch2][Ring1][=C][C] | C16C2COc3ccc(Cl)cc3C2N2C(=O)c3cc(C)ccc3NC(=O)C12C.C46=O.CC5.O45 |
CHEMBL4942569 | Cc1cc(CNS(=O)(=O)c2c(C)noc2C)no1 | [C][C][=C][C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][O][Ring1][P] | S4(=O)(=O)c1c(C)noc1C.Cc1cc5no1.C35.N34 |
CHEMBL4942570 | Cc1ccc(C)c(C(=O)N2CCC3(CC2)N(C)C(=O)CS3(=O)=O)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][S][Ring1][=Branch2][=Branch1][C][=O][=O][=C][Ring2][Ring1][#Branch1] | N14CCC2(CC1)N(C)C(=O)CS2(=O)=O.Cc1ccc(C)c5c1.C45=O |
CHEMBL4942571 | CCC(C)N(C(=O)c1cc(C(C)=O)c(C)nc1C)C(C)CC | [C][C][C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][=C][Ring1][#Branch2][C][C][Branch1][C][C][C][C] | c15cc6c(C)nc1C.CCC3C.C4(C)CC.N234.C25=O.C6(C)=O |
CHEMBL4942572 | CCNC(=O)CNCc1ccc(C)cc1Br | [C][C][N][C][=Branch1][C][=O][C][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Br] | c16ccc(C)cc1Br.C2(=O)C4.CC3.N23.N45.C56 |
CHEMBL4942573 | CN(Cc1nc2ccccc2c(=O)[nH]1)c1nc(N)nc2[nH]cnc12 | [C][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=N][C][Branch1][C][N][=N][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1] | c15nc2ccccc2c(=O)[nH]1.c14nc(N)nc2[nH]cnc12.CN34.C35 |
CHEMBL1367066 | CN(Cc1nccn1C)C(=O)CCc1nnc(CCC2CCCCC2)o1 | [C][N][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][=N] | c15nccn1C.c16nnc7o1.C18CCCCC1.C3(=O)CC6.CN34.C7C8.C45 |
CHEMBL1159839 | N=C(N)SCCCOc1oc(=O)c2cc(NC(=O)Cc3ccccc3)ccc2c1Cl | [N][=C][Branch1][C][N][S][C][C][C][O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][C][=Ring2][Ring1][Branch1][Cl] | c16oc(=O)c2cc8ccc2c1Cl.c19ccccc1.N=C(N)S7.C7CC5.C4(=O)C9.O56.N48 |
CHEMBL1790843 | CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O | [C][C][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1... | C5(=O)C%10CCC(=O)O.CCC(C)C9C7=O.c14ccc(O)cc1.C1%12CCCN15.N17CCCC13.C%11(C4)C(=O)O.C6(=O)C(C)N.C2%12=O.C83=O.N29.N6%10.N8%11 |
CHEMBL4942630 | Cc1n[nH]c(C)c1[C@@H](NC(N)=O)c1ccco1 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1n[nH]c(C)c15.c14ccco1.C345.C2(N)=O.N23 |
CHEMBL1877119 | O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc(Br)o1 | [O][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][S][Ring1][#C][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1] | c17ccc2c(c1)OCCO2.c15nc7cs1.c16ccc(Br)o1.O=C46.N45 |
CHEMBL1877120 | CC1(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CCS(=O)(=O)C1 | [C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring1][#Branch2] | CC15CCS(=O)(=O)C1.c16cc8nn17.c17ccccc1.c18cccs1.C46=O.N45 |
CHEMBL1367197 | COc1cccc(-c2csc(-c3c(N)c(C(=O)c4ccccc4)n4ccccc34)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][=C][S][C][Branch2][Ring1][S][C][C][Branch1][C][N][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Ring2][Ring1][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][=N] | c19c(N)c6n2ccccc12.c15cccc8c1.c18csc9n1.c17ccccc1.C67=O.CO5 |
CHEMBL1367198 | Cc1cc(NC(=O)CC2Oc3ccccc3NC2=O)ccc1Br | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][=C][C][=C][Ring2][Ring1][Branch1][Br] | C16Oc2ccccc2NC1=O.Cc1cc5ccc1Br.C4(=O)C6.N45 |
CHEMBL4942682 | c1cc2nnnn2nc1NC(C1CCCC1)C1CCCC1 | [C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | c1cc2nnnn2nc14.C15CCCC1.C16CCCC1.C356.N34 |
CHEMBL4942683 | CC(C)[C@@H](CNCC(=O)NCC1CC1)CNC(=O)OC(C)(C)C | [C][C][Branch1][C][C][C@@H1][Branch1][#C][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | CC(C)C(C6)C9.C7C3=O.C5(C)(C)C.C1%10CC1.C24=O.N67.N38.C8%10.N49.O25 |
CHEMBL4942684 | O=C(C=Cc1cscn1)NOCc1ccccc1 | [O][=C][Branch1][#Branch2][C][=C][C][=C][S][C][=N][Ring1][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C(C=3)NO2.C=3c1cscn1.c14ccccc1.C24 |
CHEMBL4942685 | NC(=O)CN1CCC(O)(Cc2ccc(OC(F)(F)F)cc2)CC1 | [N][C][=Branch1][C][=O][C][N][C][C][C][Branch1][C][O][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1] | N14CCC5(O)CC1.c16ccc3cc1.O3C(F)(F)F.NC(=O)C4.C56 |
CHEMBL4942686 | Cc1c(C)n(C2CCCC2)c2ncnc(N3CCC[C@H](C(N)=O)C3)c12 | [C][C][=C][Branch1][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=N][C][=N][C][Branch1][S][N][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch2][Ring1][#C] | Cc1c(C)n6c2ncnc4c12.N14CCCC5C1.C16CCCC1.C5(N)=O |
CHEMBL4942687 | O=C(CC1CCNCC1F)Nc1nccn1Cc1ccc(Br)cc1 | [O][=C][Branch1][O][C][C][C][C][N][C][C][Ring1][=Branch1][F][N][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | C15CCNCC1F.c16ccc(Br)cc1.c13nccn14.O=C2C5.N23.C46 |
CHEMBL4942688 | C[C@H]1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1 | [C][C@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][O][C][C][C][Ring2][Ring1][Ring1] | c13c(C#N)c(=O)n(C)c(=O)n1C.CC1CCCN3CC1 |
CHEMBL4942689 | COCCO/C(=N/C(=O)c1ccc2c(c1)OCO2)NCc1ccc2c(c1)OCO2 | [C][O][C][C][O][/C][=Branch2][Ring1][Branch1][=N][/C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c17ccc2c(c1)OCO2.O4C(=NC6=O)N5.C3C4.CO3.C57 |
CHEMBL4942690 | O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCC(n2ccnn2)CC1 | [O][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N][N][C][C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][C][Ring1][O] | c16ccc(F)cc1.N13CCC5CC1.c14cc6n[nH]1.n15ccnn1.O=C34 |
CHEMBL1367199 | CC(C)C(NS(=O)(=O)c1cccc2nsnc12)C(=O)NCCC1=CCCCC1 | [C][C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] | S6(=O)(=O)c1cccc2nsnc12.C5CC1=CCCCC1.CC(C)C4C3=O.N46.N35 |
CHEMBL1367200 | COc1ccc2c(c1)N=C(c1ccc(Cl)cc1)N=C(c1cccs1)N2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring2][Ring1][Ring2] | c13ccc2c(c1)N=C(c1ccc(Cl)cc1)N=C(c1cccs1)N2.CO3 |
CHEMBL1367201 | O=C1C[C@H]2OCC/C=C3/CN4CC[C@@]56c7ccccc7N1[C@@H]5[C@H]2[C@H]3C[C@@H]46 | [O][=C][C][C@H1][O][C][C][/C][=C][/C][N][C][C][C@@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][C@@H1][Ring1][=Branch2][C@H1][Ring2][Ring1][Ring2][C@H1][Ring1][S][C][C@@H1][Ring1][S][Ring1][=N] | O=C1CC2OCCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 |
CHEMBL1367202 | CC(C)=CCN1CCN(Cc2cccn2-c2nccs2)CC1CCO | [C][C][Branch1][C][C][=C][C][N][C][C][N][Branch1][S][C][C][=C][C][=C][N][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][P][C][C][O] | N13CCN4CC16.c17cccn18.c18nccs1.CC=5C.C=5C3.C6CO.C47 |
CHEMBL4942767 | CCCCNS(=O)(=O)c1cc(C)c(Br)cc1OC | [C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][O][C] | S4(=O)(=O)c1cc(C)c(Br)cc12.CCCC3.N34.O2C |
CHEMBL4942768 | O=C1OC(C(=O)NC2CCCc3ccccc32)Cc2ccccc21 | [O][=C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | O=C1OC5Cc2ccccc21.N4C1CCCc2ccccc21.C45=O |
CHEMBL4942769 | Cc1nc2c(c(N3CCN(CCOCCO)CC3)n1)CNC2 | [C][C][=N][C][=C][Branch2][Ring1][Branch2][C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][C][O][C][C][O][C][C][Ring1][N][=N][Ring2][Ring1][C][C][N][C][Ring2][Ring1][Ring1] | Cc1nc7c2c(n1)CNC2.N17CCN6CC1.C6C4.C5CO.O45 |
CHEMBL4942770 | O=C(CC1(CN2Cc3ccccc3C2=O)CCCCC1)N[C@H](CO)Cc1ccccc1 | [O][=C][Branch2][Ring1][O][C][C][Branch1][S][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][C][C][C][Ring1][P][N][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N16Cc2ccccc2C1=O.C178CCCCC1.c19ccccc1.C5(C9)CO.O=C4C7.C68.N45 |
CHEMBL4942771 | COc1cc([C@@H]2NC(=O)c3c(sc(C)c3C)N2)ccc1O | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C@@H1][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Ring1][N][=C][C][=C][Ring2][Ring1][C][O] | C15NC(=O)c2c(sc(C)c2C)N1.c14cc5ccc1O.CO4 |
CHEMBL4942773 | C[C@H](C(=O)NCCc1ccco1)C1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 | [C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][P] | c17cc2ccccc2[nH]1.C19CCN5CC1.CC9C4=O.c18ccco1.C6C8.C57=O.N46 |
CHEMBL1367336 | CC[N+]1=CN(c2ccccc2)C(C)=CC1(C)C | [C][C][N+1][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][C][Ring1][=N][Branch1][C][C][C] | CC[N+]1=CN3C(C)=CC1(C)C.c13ccccc1 |
CHEMBL1367463 | Cc1coc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc12 | [C][C][=C][O][C][=C][C][O][C][=Branch1][C][=O][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1] | Cc1coc2cc3oc(=O)c6c(C)c3cc12.N15CCCCC1.C6CC5=O |
CHEMBL1367464 | Cc1ccc(CSc2nnc(-c3ccccc3N)c(O)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][O][=N][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c16nnc7c(O)n1.Cc1ccc5cc1.c17ccccc1N.C45.S46 |
CHEMBL1367465 | Clc1cccc(Nc2c3c(nc4ncnn24)CCC3)c1 | [Cl][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][=C][Ring2][Ring1][Ring1] | c15c2c(nc3ncnn13)CCC2.Clc1cccc6c1.N56 |
CHEMBL4942835 | COc1cncc(C(=O)N(CC(F)(F)F)C2CCCC2)n1 | [C][O][C][=C][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][C][Ring1][Branch1][=N][Ring2][Ring1][Ring1] | c14cncc7n1.C5C(F)(F)F.C16CCCC1.C37=O.N356.CO4 |
CHEMBL1367466 | CCc1ccc(CN(C)C(=O)c2cc(COc3cccc4cnccc34)on2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][N][=Ring1][P][C][=C][Ring2][Ring1][N] | c17cccc2cnccc12.c1%11ccc%12cc1.c19cc%10on1.N58C.C59=O.CC%11.C8%12.C6%10.O67 |
CHEMBL1367467 | O=C(O)CCN1C(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2C1=O | [O][=C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][P][C][Ring2][Ring1][Branch1][=O] | N16C(=O)c2ccc5cc2C1=O.c17ccc(Cl)cc1.O=C(O)CC6.C4(=O)C7.N45 |
CHEMBL1367468 | Cc1cccc(-n2c(SCC(=O)O)nc3sc4c(c3c2=O)CCCC4)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][S][N][C][Branch1][Branch2][S][C][C][=Branch1][C][=O][O][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=C][=O][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch2] | n16c7nc2sc3c(c2c1=O)CCCC3.Cc1cccc6c1.C5C(=O)O.S57 |
CHEMBL1367601 | CC(C)=CC(=O)Nc1nnc(-c2ccc(F)cc2)s1 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N] | c16ccc(F)cc1.c14nnc6s1.C=5C3=O.CC=5C.N34 |
CHEMBL4942885 | Cc1ccc(N(C)Cc2nc3ccccc3c(=O)[nH]2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | c16nc2ccccc2c(=O)[nH]1.Cc1ccc5c(C)c1.N45C.C46 |
CHEMBL4942886 | Cc1cc(CS(=O)(=O)CCCN2C(=O)NC(C)(C)C2=O)no1 | [C][C][=C][C][Branch2][Ring1][=N][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=O][=N][O][Ring2][Ring1][Branch1] | N13C(=O)NC(C)(C)C1=O.C4S(=O)(=O)CCC3.Cc1cc4no1 |
CHEMBL1367602 | CCOc1cccc(C(=O)Nc2ccc3[nH]ncc3c2)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][C] | c17ccc2[nH]ncc2c1.c16cccc8c1.C48=O.CC5.O56.N47 |
CHEMBL1367726 | O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1 | [O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15nnnn14.C14CCCCC1.N12CCOCC1.O=C2C3.S35 |
CHEMBL1367728 | COc1ccc(S(=O)(=O)NCc2ccccn2)c(Cl)c1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][C][Cl] | c13ccc(S5(=O)=O)c(Cl)c1Cl.c16ccccn1.CO3.N45.C46 |
CHEMBL1367729 | O=C(C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1)N1CCOCC1 | [O][=C][Branch2][Ring2][=Branch2][C][=C][C@H1][Branch1][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][Branch1][#C][O][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][O][Ring2][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1] | O=C4C1=CC9CC6O1.c19csc2ccccc12.c17ccc8cc1.N14CCOCC1.O56.C57.C8O |
CHEMBL1367730 | CCN(CC)CCNc1nc(-c2ccc(OC(F)F)cc2)c(C)s1 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=N][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Branch1][C][C][S][Ring1][S] | c18nc9c(C)s1.c19ccc3cc1.O3C(F)F.N456.C6C7.CC4.C5C.N78 |
CHEMBL1367731 | CC(C)CC(O)C1CCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)CC1 | [C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring1][=C][C][C][Ring2][Ring1][Branch2] | c18ccc2c(c1)OCO2.C17CCN5CC1.CC(C)CC7O.c16nnc8o1.C5(=O)CC6 |
CHEMBL1364837 | CCc1cc2c(O)nc(N3CCOCC3)nc2s1 | [C][C][C][=C][C][=C][Branch1][C][O][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][=N][S][Ring1][S] | c15cc2c(O)nc4nc2s1.N14CCOCC1.CC5 |
CHEMBL4943019 | CC(C)Cc1nnc(NC(=O)N[C@@H](C)c2cnn(C)c2)s1 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][Ring1][P] | c17nnc6s1.c18cnn(C)c1.CC(C)C7.C34=O.C58C.N36.N45 |
CHEMBL4943020 | CCn1cnnc1CCNC(=O)c1nccnc1C(=O)N1CCCCC1 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15nccnc16.n17cnnc18.N13CCCCC1.C8C4.C25=O.C36=O.CC7.N24 |
CHEMBL4943021 | O=C(NC1CC1)c1cc(-c2ccc(F)cc2)c[nH]1 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][NH1][Ring1][N] | c16ccc(F)cc1.c15cc6c[nH]1.O=C35.C14CC1.N34 |
CHEMBL4943022 | CCn1c(-c2cc(NC(=O)c3ccc(OC)c(OC)c3)[nH]n2)cc2c(OC)cccc21 | [C][C][N][C][Branch2][Ring1][P][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][NH1][N][=Ring2][Ring1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][Ring2][Ring1][=N] | n1%10c%11cc2c7cccc21.c19ccc5c6c1.c1%11cc8[nH]n1.C49=O.CC%10.N48.O5C.O6C.O7C |
CHEMBL4943023 | CC1CCN(C(=O)c2ccccc2N2CCC(NC(=O)c3cc(F)cc(F)c3)CC2)CC1 | [C][C][C][C][N][Branch2][Ring2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][P][C][C][Ring2][Ring1][#C] | c19cc(F)cc(F)c1.CC1CCN4CC1.c18ccccc16.N16CCC7CC1.C48=O.C59=O.N57 |
CHEMBL4943024 | COc1ccc(CC(=O)N2c3ccccc3CCc3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | N14c2ccccc2CCc2ccccc21.c15ccc6cc1.C6C4=O.CO5 |
CHEMBL4943025 | Cn1c(CN2C[C@@H]3CC[C@H]2CN(Cc2ccncc2)C3)nc2ccccc21 | [C][N][C][Branch2][Ring1][#Branch2][C][N][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][=C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2] | Cn1c6nc2ccccc21.N14CC2CCC1CN5C2.c17ccncc1.C46.C57 |
CHEMBL1364838 | CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][C][=C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccc7cc1.c16nnc8s1.c19ccccc1.CN5C.C47=O.N46.C89 |
CHEMBL1364839 | CC(C)(C)NCc1cc(Cl)ccc1OCc1cccs1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=C][C][=C][S][Ring1][Branch1] | c17cc(Cl)ccc13.c16cccs1.CC4(C)C.N45.C57.O23.C26 |
CHEMBL1364840 | COc1ccc([C@H]2CC(=O)C=C(c3ccc4c(c3)OCO4)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C@H1][C][C][=Branch1][C][=O][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | C16CC(=O)C=C(c2ccc3c(c2)OCO3)C1.c15ccc6cc1.CO5 |
CHEMBL1364841 | COc1ccc(Nc2oc(-c3ccccc3Cl)nc2C#N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=Ring1][N][C][#N][C][=C][Ring2][Ring1][Branch1] | c15oc7nc1C#N.c14ccc6cc1.c17ccccc1Cl.CO4.N56 |
CHEMBL1364842 | CCC(c1c(C)noc1O)c1c(C)noc1O | [C][C][C][Branch1][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][O] | c12c(C)noc1O.c13c(C)noc1O.CCC23 |
CHEMBL4943105 | CCCNC(=O)C(C)NC(=O)C(C)Oc1ccc(Cl)cc1 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.C2(=O)C7C.C3(=O)C4C.CCC6.N26.N37.O45 |
CHEMBL1364965 | CSc1nnnn1-c1cccc(O)c1 | [C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c12cccc(O)c1.c13nnnn12.CS3 |
CHEMBL1364966 | CCOC(=O)CNc1nc(Cl)c(C#N)s1 | [C][C][O][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][#N][S][Ring1][Branch2] | c15nc(Cl)c(C#N)s1.C2(=O)C4.CC3.O23.N45 |
CHEMBL1364967 | COc1cccc(=O)c2c(C)n(-c3ccc(C(=O)O)cc3)c(C)c12 | [C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][Ring1][S] | c14cccc(=O)c2c(C)n6c(C)c12.c16ccc5cc1.C5(=O)O.CO4 |
CHEMBL1364968 | COc1ccc(F)cc1Cn1nc(C(=O)O)c2ccccc2c1=O | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][N][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | n15nc4c2ccccc2c1=O.c13ccc(F)cc16.C4(=O)O.CO3.C56 |
CHEMBL1365100 | COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CCc4ccccc4)c(=O)c32)cc2c1OCO2 | [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C][C][=C][Branch1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][S][Ring2][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=N][O][C][O][Ring1][Branch1] | c15cc(C2C(C#N)=C(N)Oc3cc(C)n6c(=O)c32)cc2c1OCO2.c17ccccc1.C6C7.CO5 |
CHEMBL4943157 | O=C(NCc1cccnc1-c1ccncc1)[C@@H]1CCCO1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][C][C][C][O][Ring1][Branch1] | c15cccnc16.c16ccncc1.C14CCCO1.O=C24.N23.C35 |
CHEMBL4943158 | CC(=O)Nc1nc(CN2CCC=C(c3ccccc3)C2)cs1 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Ring2][C][N][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][S][Ring2][Ring1][C] | N15CCC=C(c2ccccc2)C1.c16nc7cs1.CC4=O.N46.C57 |
CHEMBL4943159 | CO[C@@H](C(=O)N1CCc2cn[nH]c2C1)c1ccccc1C(F)(F)F | [C][O][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | N13CCc2cn[nH]c2C1.c15ccccc16.C45C3=O.C6(F)(F)F.CO4 |
CHEMBL1365101 | CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Ring1][N][=O][=C][Ring2][Ring1][#Branch1] | c16ccc2c(c1)C(=O)N8C2=O.c17cccc5c1.C8CC(=O)O.CC4=O.N47.O56 |
CHEMBL1365102 | CC(Sc1nnc(-c2ccco2)n1C)C(=O)NC1CCCC1 | [C][C][Branch2][Ring1][Ring1][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c16nnc7n1C.CC4C3=O.c17ccco1.C15CCCC1.S46.N35 |
CHEMBL1365103 | CCN1CCSc2ccc(C(=O)NCc3cccc(F)c3)cc21 | [C][C][N][C][C][S][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][P][Ring2][Ring1][Branch1] | N15CCSc2ccc7cc21.c18cccc(F)c1.C47=O.CC5.N46.C68 |
CHEMBL1365105 | Cc1c(C(=O)N(C)CC2COc3ccccc3O2)oc2ccccc12 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | Cc1c6oc2ccccc12.C17COc2ccccc2O1.C46=O.N45C.C57 |
CHEMBL4943237 | CCOC1CC(NC(=O)C2CC2C)C12CCC2 | [C][C][O][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][C][C][Ring1][Ring2] | C15CC6C12CCC2.C17CC1C.C37=O.CC4.O45.N36 |
CHEMBL4943238 | CC(C)N(C(=O)c1cnc(-c2ccsc2)s1)c1cccnc1 | [C][C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16cnc7s1.c15cccnc1.c17ccsc1.CC4C.N345.C36=O |
CHEMBL1365233 | CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4cccc(C)c4)C(C)C3)ccc21 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][Ring1][=C][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][O] | n19c(=O)oc2cc(S7(=O)=O)ccc21.N17CCN8C(C)C1.c18cccc(C)c1.C5(=O)C9.CC6.O56 |
CHEMBL4943313 | CC(C)(C)c1nnnn1C1CCCCC1O | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][O] | C13CCCCC1O.c12nnnn13.CC2(C)C |
CHEMBL4943315 | CC(NC(=O)c1cnns1)C1CN(Cc2ccccc2)CCO1 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][N][=N][S][Ring1][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N] | C17CN5CCO1.c18ccccc1.c16cnns1.CC47.C36=O.N34.C58 |
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