ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4944632 | C#CCN(C(=O)Nc1nc(C)c(C)o1)C1CCCCC1 | [C][#C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c15nc(C)c(C)o1.C16CCCCC1.C#CC4.N246.C23=O.N35 |
CHEMBL1369687 | CC(C)Sc1nc2ccccc2n1CC(=O)NCc1ccc2c(c1)OCO2 | [C][C][Branch1][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18nc2ccccc2n16.c17ccc2c(c1)OCO2.C6C3=O.CC5C.S58.N34.C47 |
CHEMBL1369813 | COc1ccc(CN2C(=O)CC(=O)NC2=S)cc1 | [C][O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][=S][C][=C][Ring1][S] | N14C(=O)CC(=O)NC1=S.c13ccc5cc1.CO3.C45 |
CHEMBL1369814 | Cc1ccc2cc(CN(Cc3ccco3)C(S)=NCC3CCCO3)c(O)nc2c1 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][S][=N][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][O][=N][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N] | Cc1ccc2cc8c(O)nc2c1.N45C(S)=NC6.c17ccco1.C16CCCO1.C48.C57 |
CHEMBL4944667 | O=C(CC[C@H]1CCCO1)N1CCC(c2ccsc2)CC1 | [O][=C][Branch1][#Branch2][C][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][O] | N13CCC5CC1.O=C3CC4.C14CCCO1.c15ccsc1 |
CHEMBL4944668 | CN1CC(=O)N(C[C@H](O)COCc2ccc3c(c2)OCO3)C1=O | [C][N][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | c17ccc2c(c1)OCO2.CN1CC(=O)N6C1=O.C6C(O)C4.O45.C57 |
CHEMBL4944669 | COCc1cccc(C(=O)NCC2(N3CCOCC3)CCCCCC2)n1 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][#Branch1] | C17%10CCCCCC1.c19cccc8n1.N17CCOCC1.C48=O.CO5.C59.N46.C6%10 |
CHEMBL4944670 | Cc1cc(C2CCC2)nc(N2CCC(O)(CO)CC2)n1 | [C][C][=C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][C][Branch1][S][N][C][C][C][Branch1][C][O][Branch1][Ring1][C][O][C][C][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | Cc1cc5nc3n1.N13CCC4(O)CC1.C15CCC1.C4O |
CHEMBL1369815 | COC(=O)c1ccccc1NC(=O)Cn1c(SC)c(F)cnc1=O | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][Branch1][Ring1][S][C][=C][Branch1][C][F][C][=N][C][Ring1][=Branch2][=O] | n16c7c(F)cnc1=O.c15ccccc14.C3(=O)C6.C25=O.CO2.N34.S7C |
CHEMBL1370817 | Cc1ccc(-c2cc(C(=O)NC3=NCCS3)c3cc(Br)ccc3n2)o1 | [C][C][=C][C][=C][Branch2][Ring1][P][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][C][S][Ring1][Branch1][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1][O][Ring2][Ring1][Branch2] | c16cc5c2cc(Br)ccc2n1.Cc1ccc6o1.N4C1=NCCS1.C45=O |
CHEMBL1370818 | Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1 | [C][C][=C][C][Branch2][Ring1][#Branch1][/C][=C][/N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cc(C=4)c(C)n15.C1=4NC(=O)N6C1=O.c16ccccc1.c15cccnc1 |
CHEMBL1370819 | COc1ccc(N2C(=O)/C(=C/NCCN3CCN(C(C)=O)CC3)C(=O)NC2=S)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][Ring2][=C][/N][C][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Ring2][Ring1][Branch1][=S][C][=C][Ring2][Ring1][N] | N18C(=O)C(=CN6)C(=O)NC1=S.c15ccc8cc1.N17CCN4CC1.C6C7.C4(C)=O.CO5 |
CHEMBL4944704 | COCCN1C(=O)C[C@H](C#N)[C@H]1c1cnn(C)c1C | [C][O][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][Ring1][C][#N][C@H1][Ring1][Branch2][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] | N13C(=O)CC(C#N)C14.c14cnn(C)c1C.C2C3.CO2 |
CHEMBL4944705 | CC[C@@H](c1nc(Cn2cnc3ccccc32)no1)N(C)C | [C][C][C@@H1][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][O][Ring1][#C][N][Branch1][C][C][C] | n15cnc2ccccc21.c16nc7no1.CCC46.N4(C)C.C57 |
CHEMBL4944706 | Cc1cc(C2CCC(C(=O)NCc3ccco3)CN2C(=O)C2CCCC2)ccc1F | [C][C][=C][C][Branch2][Ring2][Ring1][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][N][Ring1][#C][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][N][F] | Cc1cc%10ccc1F.C1%10CCC7CN15.c19ccco1.C18CCCC1.C47=O.C58=O.N46.C69 |
CHEMBL4944707 | COC(=O)CNC(=O)NCCc1ncc(C)n1C1CCCCCCC1 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][C][C][C][C][C][Ring1][Branch2] | C18CCCCCCC1.c17ncc(C)n18.C2(=O)C5.C34=O.C6C7.CO2.N35.N46 |
CHEMBL4944708 | NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)CCc1ncc(-c2ccccc2)o1 | [N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] | C14CC(F)CN13.c15ncc6o1.c16ccccc1.C3(=O)CC5.NC4=O |
CHEMBL4944709 | C[C@@H](c1cccnc1)N(C)CCCc1ccc2c(c1)CCO2 | [C][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c16ccc2c(c1)CCO2.c15cccnc1.C4CC6.CC35.N34C |
CHEMBL1370820 | COc1ccc(OC)c(NC(=O)Cc2csc(NC(=O)Nc3ccccc3OC)n2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][Ring1][P][=C][Ring2][Ring1][=N] | c18ccc9c%12c1.c1%13ccccc1%10.c15csc%11n1.C4(=O)C5.C67=O.CO8.O9C.N4%12.N6%11.N7%13.O%10C |
CHEMBL1370821 | CCCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O] | c15cc3c4cc16.CCCC2=O.C6(=O)O.N25.O3C.O4C |
CHEMBL1370822 | O=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][#Branch2][N][C][=N][N][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15nnc(S4(=O)=O)s1.c16ccc(Cl)cc1.N14CCCCC1.O=C36.N35 |
CHEMBL1370954 | N#Cc1c(SCc2ccc(Cl)cc2)sc(C(=O)c2ccccc2)c1N | [N][#C][C][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][N] | N#Cc1c7sc4c1N.c16ccc(Cl)cc1.c15ccccc1.C45=O.S37.C36 |
CHEMBL4944752 | CCc1c(C(=O)N2CCNC[C@H](CC(=O)O)C2)csc1C | [C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][O][=C][S][C][=Ring2][Ring1][C][C] | N13CCNCC5C1.c16c4csc1C.C5C(=O)O.C34=O.CC6 |
CHEMBL4944753 | Cc1ccc(-c2ncc(C(=O)NCc3ccco3)c(N3CCN(Cc4ccccc4)CC3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#C][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][N][C][=C][Ring2][Ring2][C] | c1%12ncc9c8n1.Cc1ccc%12cc1.N18CCN7CC1.c1%11ccccc1.c1%10ccco1.C59=O.N56.C6%10.C7%11 |
CHEMBL1365671 | COc1ccc(-n2cnc3ccccc3c2=O)c([N+](=O)[O-])c1 | [C][O][C][=C][C][=C][Branch1][S][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2] | n15cnc2ccccc2c1=O.c14ccc5c([N+](=O)[O-])c1.CO4 |
CHEMBL1365799 | Cc1cc(=O)c(C(=O)O)cn1-c1ccc(C(C)C)cc1 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | Cc1cc(=O)c2cn14.c14ccc3cc1.C2(=O)O.C3(C)C |
CHEMBL1365800 | Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cnn2c1NC(c1cccs1)CC2C(F)(F)F | [C][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F] | c15cnn2c1NC8CC2C(F)(F)F.Cc1nn6c(C)c14.c17ccc(F)cc1.c18cccs1.C35=O.C67.N34 |
CHEMBL4944797 | COCCN1CCC[C@H](NC(=O)C(=O)Nc2cccc(Cl)c2)C1 | [C][O][C][C][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] | N16CCCC8C1.c17cccc(Cl)c1.C3(=O)C4=O.C5C6.CO5.N38.N47 |
CHEMBL4944798 | O=C(c1c[nH]c(=O)[nH]1)N1CCC(c2nnc3n2CCCCC3)CC1 | [O][=C][Branch1][O][C][=C][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][N][C][C][C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S] | c16nnc2n1CCCCC2.N14CCC6CC1.c15c[nH]c(=O)[nH]1.O=C45 |
CHEMBL4944799 | O=C(O)c1ccc(CN2CC[C@H](c3nnc(-c4ccccc4)o3)C2)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][C][C][C@H1][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | c16ccc7cc1.N15CCC8C1.c18nnc9o1.c19ccccc1.O=C6O.C57 |
CHEMBL1365801 | CC(C)CNC(=O)c1ccc(NC(=O)c2cccs2)cc1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.c17cccs1.CC(C)C5.C38=O.C47=O.N35.N46 |
CHEMBL1365802 | CCOc1ccc(OCC)c(NC(=O)c2csc3c2CCCC3)c1 | [C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c1%10csc2c1CCCC2.c17ccc8c9c1.C4%10=O.CC5.O57.O68.C6C.N49 |
CHEMBL1367513 | CC(=O)N1c2ccc(S(=O)(=O)NCC3CCC(C(=O)N(C)Cc4ccccc4)CC3)cc2CC1C | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][N][C][C][Ring2][Ring1][#C][C] | N15c2ccc(S9(=O)=O)cc2CC1C.C1%11CCC%10CC1.c1%12ccccc1.CC5=O.C6%10=O.N68C.N79.C7%11.C8%12 |
CHEMBL1367637 | COCCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccoc1C | [C][O][C][C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=N][N][=C][Ring1][S][C][C][=C][O][C][=Ring1][Branch1][C] | n17c8nnc19.c16nnc(C)s1.c19ccoc1C.C4CC7.C5C3=O.CO4.S58.N36 |
CHEMBL1367638 | Cc1cc(N2CCCC2=O)c(N)cc1N | [C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Branch1][C][N][C][=C][Ring1][=N][N] | Cc1cc3c(N)cc1N.N13CCCC1=O |
CHEMBL4945487 | O=S(=O)(NCC1CCCC1O)C1Cc2ccccc2C1 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][C][C][C][C][Ring1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | O=S4(=O)C1Cc2ccccc2C1.C15CCCC1O.N34.C35 |
CHEMBL4945488 | O=C(NCCCn1cccn1)c1ccc2[nH]c3c(c2c1)CN(C(=O)C1CCC1)CC3 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][=C] | c18ccc2[nH]c3c(c2c1)CN5CC3.n19cccn1.C6CC9.C17CCC1.O=C48.C57=O.N46 |
CHEMBL4945489 | O=C(Nc1ccnn1C1CCN(c2ccnc3ccccc23)CC1)[C@H]1CCOC1 | [O][=C][Branch2][Ring1][P][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][N][Branch1][#C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S][C@H1][C][C][O][C][Ring1][Branch1] | c16ccnc2ccccc12.C18CCN6CC1.c15ccnn18.C17CCOC1.O=C47.N45 |
CHEMBL4945490 | Cc1cc(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c(N2CCc3ccccc3C2)n1 | [C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][Ring2][Ring1][=C] | N15CCc2ccccc2C1.Cc1cc(=O)n7c5n1.c16ccc2c(c1)CCC2.C7C4=O.N46 |
CHEMBL4945491 | Cc1cc(C)n(Cc2c(C(=O)NCc3ccc(N(C)C)cc3)noc2C)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][Ring1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][O][C][=Ring2][Ring1][C][C][N][=Ring2][Ring1][#Branch2] | Cc1cc(C)n8n1.c19c7noc1C.c1%10ccc6cc1.C47=O.N6(C)C.C89.N45.C5%10 |
CHEMBL4945492 | COc1ccc(N2CCN(C(=O)c3cnn(C)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][C][N][C][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][C][Ring2][Ring1][O][C][=C][Ring2][Ring1][P] | c18ccc9cc1.N19CCN5CC1.c1%10cnn(C)c1%11.C1%11CCN6CC1.C7(C)(C)C.C5%10=O.C46=O.CO8.O47 |
CHEMBL4945493 | Cc1cnc(N(C)Cc2ncccn2)nc1 | [C][C][=C][N][=C][Branch1][=C][N][Branch1][C][C][C][C][=N][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][#C] | Cc1cnc4nc1.c15ncccn1.N34C.C35 |
CHEMBL1367640 | CC(C)(C)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Ring1][O] | c15cc2c3c(c1)CCN3C(=O)CC2.CC(C)(C)C4=O.N45 |
CHEMBL1367641 | CCCCN(C)c1ncc(Cl)c(C(=O)O)n1 | [C][C][C][C][N][Branch1][C][C][C][=N][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][#Branch2] | c13ncc(Cl)c4n1.CCCC2.N23C.C4(=O)O |
CHEMBL1369565 | Cc1ccc2[nH]c(C(=O)NN=C3CCCCC3)c(-c3ccccc3)c2c1 | [C][C][=C][C][=C][NH1][C][Branch1][#C][C][=Branch1][C][=O][N][N][=C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | Cc1ccc2[nH]c4c5c2c1.C4(=O)NN=C1CCCCC1.c15ccccc1 |
CHEMBL1369566 | COCCCn1nnnc1SCC(=O)N1c2ccccc2CC1C | [C][O][C][C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C] | N13c2ccccc2CC1C.n16nnnc17.C4CC6.C5C3=O.CO4.S57 |
CHEMBL4945509 | O=C(Cc1ccon1)Nc1ncccc1-c1ccccc1 | [O][=C][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ncccc15.c15ccccc1.c14ccon1.O=C2C4.N23 |
CHEMBL4945510 | CN(C(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1)C1C2CCOC2C1(C)C | [C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C] | c15ccc2[nH]c(=O)[nH]c2c1.C14C2CCOC2C1(C)C.C3(=O)CCC5.CN34 |
CHEMBL1369689 | Cc1c(N2C(=O)/C(=C3\C(=O)Nc4ccccc43)SC2=S)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][/C][=Branch1][P][=C][\C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][C][Ring1][S][=S][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=N][C] | C1=5C(=O)Nc2ccccc21.Cc1c7c(=O)n6n1C.N17C(=O)C=5SC1=S.c16ccccc1 |
CHEMBL1369690 | O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)OC1CCCCC1 | [O][=C][Branch2][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][=C][O][C][C][C][C][C][C][Ring1][=Branch1] | c16ccc(Cl)cc1.c19nnc8o1.C15CCCCC1.O=C3C7.S79.C48.O46.O35 |
CHEMBL1369691 | N#C/C(=C\c1ccc(N2CCOCC2)o1)c1nc2ccccc2[nH]1 | [N][#C][/C][=Branch2][Ring1][Ring1][=C][\C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | N#CC=4c1nc2ccccc2[nH]1.C=4c1ccc3o1.N13CCOCC1 |
CHEMBL1369692 | CC(=O)NC1=NN(C(C)=O)C(C)(c2cccs2)S1 | [C][C][=Branch1][C][=O][N][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][=C] | N3C1=NN(C(C)=O)C4(C)S1.c14cccs1.CC3=O |
CHEMBL4945525 | Cc1ccc(C(=O)CCc2nc3ccccc3s2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c15nc2ccccc2s1.Cc1ccc4cc1.C4(=O)CC5 |
CHEMBL4945526 | Cc1nc(C2CC(O)C2)cc(N2CCCCCCC2)n1 | [C][C][=N][C][Branch1][#Branch2][C][C][C][Branch1][C][O][C][Ring1][Branch1][=C][C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | Cc1nc3cc4n1.N13CCCCCCC1.C14CC(O)C1 |
CHEMBL4945527 | CN1CC[C@@H]2CN(C3CCN(c4nc5ccccc5o4)CC3)C[C@@H]21 | [C][N][C][C][C@@H1][C][N][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C][C][C@@H1][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | CN1CCC2CN7CC21.c16nc2ccccc2o1.C17CCN6CC1 |
CHEMBL1369693 | CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)c(C#N)c1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][S][C][=N][NH1][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][Ring1][=N][=C][Branch1][Ring1][C][#N][C][=Ring2][Ring1][=Branch2][C] | c19sc8c(C#N)c1C.c1%11ccc(Cl)cc1Cl.c1%10n[nH]c%11n1.C5(=O)C7.C49=O.CC6.O46.N58.S7%10 |
CHEMBL1369694 | CC1CCCC(C(=O)OCc2ccccc2)N1 | [C][C][C][C][C][C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S] | CC1CCCC5N1.c16ccccc1.C35=O.O34.C46 |
CHEMBL1370829 | CCCc1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1 | [C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][O][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c19ccc6cc1.c18ccc7o1.N14CCCC1.CCC9.C47=O.O56.C58 |
CHEMBL4945538 | Fc1ccc(NCC[C@H]2CCCO2)c(OC(F)F)c1 | [F][C][=C][C][=C][Branch1][O][N][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring2][Ring1][C] | Fc1ccc5c3c1.C16CCCO1.O3C(F)F.C4C6.N45 |
CHEMBL4945539 | C[C@]1(O)C[C@@H](NC(=O)c2cc(Br)ccc2O)C1 | [C][C@][Branch1][C][O][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Ring1][S] | c15cc(Br)ccc1O.CC1(O)CC4C1.C35=O.N34 |
CHEMBL4945540 | O=C(CN1CCOC1=O)N[C@@H]1COCC[C@@H]1OCc1ccccc1 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][N][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15COCCC14.N16CCOC1=O.c17ccccc1.O=C2C6.N25.O34.C37 |
CHEMBL4945541 | CC(C)Oc1ccc2nnc(CCC(=O)Nc3nncs3)n2n1 | [C][C][Branch1][C][C][O][C][C][=C][C][=N][N][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][N][Ring1][#C][N][=Ring2][Ring1][Ring1] | c16ccc2nnc8n2n1.C8CC4=O.c17nncs1.CC5C.O56.N47 |
CHEMBL4945542 | Cc1ccc(NC(=O)CN2Cc3ccccc3C2)cc1N1CCCS1(=O)=O | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | N15Cc2ccccc2C1.Cc1ccc6cc17.N17CCCS1(=O)=O.C4(=O)C5.N46 |
CHEMBL1371597 | CCNC(=O)[C@H](C)/C=C/C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1 | [C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][/C][=C][/C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2] | c13ccc%11cc1.C6(=O)C(C)C=%12.c14ccccc1.C=%12C%103.C27=O.C5%11=O.CC9.N69.N7%10.O28.C84.O5C |
CHEMBL1371598 | COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(OC)cc3nc2O)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][=C][Ring1][N][O][=C][Ring2][Ring1][=C] | c1%11cc2ccc5cc2nc1O.c19cccc(S8(=O)=O)c1.c1%10ccco1.C49=O.N678.CO4.C6%10.C7%11.O5C |
CHEMBL1371599 | Cc1cc(C)n(S(=O)(=O)c2ccc(C)c(C)c2C)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][N][=Ring2][Ring1][C] | Cc1cc(C)n(S(=O)(=O)c2ccc(C)c(C)c2C)n1 |
CHEMBL4945552 | CCc1cnc(CCNc2ncccc2C#N)s1 | [C][C][C][=C][N][=C][Branch1][=C][C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][S][Ring1][S] | c14ncccc1C#N.c15cnc6s1.C6C3.CC5.N34 |
CHEMBL4945553 | COc1ccc(-c2noc(C[C@H]3CNCCS3(=O)=O)n2)cc1C | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][O][C][Branch1][=C][C][C@H1][C][N][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2][C] | c14ccc7cc1C.C15CNCCS1(=O)=O.c17noc6n1.CO4.C56 |
CHEMBL4945554 | CC(Cc1ccc(F)cc1)NC(C)CN1CCN(C)CC1 | [C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | c15ccc(F)cc1.N14CCN(C)CC1.CC2C5.C3(C)C4.N23 |
CHEMBL4945555 | COC(=O)CC[C@@H]1CN(Cc2cccc(F)c2)CC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 | [C][O][C][=Branch1][C][=O][C][C][C@@H1][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C@@H1][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S] | C17CN4CCC16.c18cccc(F)c1.N16CCN5CC1.c15cccc9c1.C3(=O)CC7.C9(F)(F)F.CO3.C48 |
CHEMBL4945556 | COc1cccc2c1OC[C@@H](C(=O)N1CCc3ccccc3C1)C2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][C] | c15cccc2c1OCC6C2.N14CCc2ccccc2C1.C46=O.CO5 |
CHEMBL1365674 | COC(=O)c1cccc(Nc2nn3c(=O)c4cc5c(cc4nc3s2)OCO5)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][N][=C][Ring1][O][S][Ring1][=C][O][C][O][Ring1][#Branch2][=C][Ring2][Ring1][Branch2] | c17nn2c(=O)c3cc4c(cc3nc2s1)OCO4.c19cccc8c1.C69=O.CO6.N78 |
CHEMBL1365675 | Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][/N][=C][/N][Branch1][C][C][/C][=N][/C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1 |
CHEMBL1365676 | Cc1sc2nc(SCC(=O)N(C)C)nc(O)c2c1C | [C][C][S][C][=N][C][Branch1][N][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][Branch1][C][O][=C][Ring1][=C][C][=Ring1][P][C] | Cc1sc2nc5nc(O)c2c1C.C4C3=O.N3(C)C.S45 |
CHEMBL1365806 | O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCC2(CC1)OCCO2 | [O][=C][Branch2][Ring1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][P][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14cc5nc2ccc(Cl)cc12.N13CCC2(CC1)OCCO2.c15cccnc1.O=C34 |
CHEMBL1367387 | COc1ccc(Nc2ncc3c(n2)CC(c2ccc(C)cc2)CC3=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch2] | c15ncc2c(n1)CC7CC2=O.c14ccc6cc1.c17ccc(C)cc1.CO4.N56 |
CHEMBL1367516 | CC(=O)OCC(=O)[C@@]12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)C(O)C[C@]12C | [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][C][C][C][C][C][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C][Branch1][C][O][C][C@][Ring2][Ring1][Ring1][Ring2][Ring1][O][C] | C127OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C.C6C7=O.CC5=O.O56 |
CHEMBL4945569 | COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][C][Branch1][C][F][=C][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cc2c(ncn2C)c(F)c14.c15ccccc1.C36=O.CO3.N45 |
CHEMBL4945570 | CC(C)N1C2CCC1CN(C(=O)CCc1cccnc1)CC2 | [C][C][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | N14C2CCC1CN3CC2.c15cccnc1.C3(=O)CC5.CC4C |
CHEMBL4945571 | CC(C)C(=O)c1cnccc1NC(=O)C[C@H](C)N1CCCCC1=O | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O] | c14cnccc13.N15CCCCC1=O.C2(=O)CC5C.CC(C)C4=O.N23 |
CHEMBL4945572 | N#CC1CCN(c2cc([C@H]3CCOC3)nc(N)n2)CC1 | [N][#C][C][C][C][N][Branch2][Ring1][Branch1][C][=C][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][C][Branch1][C][N][=N][Ring1][N][C][C][Ring2][Ring1][C] | N#CC1CCN4CC1.c14cc5nc(N)n1.C15CCOC1 |
CHEMBL4945573 | CN(C(=O)Nc1ccc(F)cc1F)c1nc2c(s1)CN(Cc1ccccc1)C2=O | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c15nc2c(s1)CN7C2=O.c16ccc(F)cc1F.c18ccccc1.CN35.C34=O.N46.C78 |
CHEMBL4945574 | c1ccc(-c2nc(C3CCCN(CC4CCOCO4)C3)n[nH]2)cc1 | [C][=C][C][=C][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][#Branch2][C][C][C][C][O][C][O][Ring1][=Branch1][C][Ring1][=N][=N][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | C17CCCN5C1.c1ccc8cc1.c18nc7n[nH]1.C16CCOCO1.C56 |
CHEMBL4945575 | O=C(NCCc1ccc(=O)[nH]c1)C1(c2cc(F)cc(F)c2)CCCC1 | [O][=C][Branch1][#C][N][C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][Ring1][=N] | c17cc(F)cc(F)c1.c16ccc(=O)[nH]c1.C157CCCC1.O=C35.C4C6.N34 |
CHEMBL1367517 | COc1ccc(NC(=O)C(Sc2nnc3ccccn23)c2ccccc2)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][Cl] | c19nnc2ccccn12.c15ccc7cc1Cl.c18ccccc1.C4(=O)C68.CO5.N47.S69 |
CHEMBL1367518 | CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)Cc1ccsc1 | [C][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1] | c15ccc(Cl)c6c1.c17ccsc1.C4C2=O.C6(F)(F)F.C3(=O)C7.CN34.N25 |
CHEMBL4934374 | CC1CC(C)CN(C(=O)c2ccc3nnnn3c2)C1 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring2][Ring1][C] | c15ccc2nnnn2c1.CC1CC(C)CN4C1.C45=O |
CHEMBL4934375 | CCOC1(OCC)[C@@H](c2ccc(OC)cc2)C(C#N)(C#N)C1(OCC)OCC | [C][C][O][C][Branch1][Ring2][O][C][C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][Ring2][Ring1][Ring1][Branch1][Ring2][O][C][C][O][C][C] | C189C4C(C#N)(C#N)C1%10%11.c14ccc%12cc1.CC3.O38.O59.C5C.O%12C.O6%10.C6C.O7%11.C7C |
CHEMBL4934376 | COCCc1ccnc(NC(=O)N2CCN(C)CCN(C)CC2)c1 | [C][O][C][C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][Ring1][O][=C][Ring2][Ring1][Ring2] | N14CCN(C)CCN(C)CC1.c17ccnc6c1.C5C7.C34=O.CO5.N36 |
CHEMBL4934377 | COC(=O)c1c(-c2csc(-c3ccc(NC(C)=O)cc3)n2)c(C)n(C(C)C)c1C | [C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][#Branch2][C][=C][S][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=N][Ring1][#C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring2][Ring1][Branch2][C] | c17c9c(C)n8c1C.c1%10ccc6cc1.c19csc%10n1.C47=O.C5(C)=O.C8(C)C.CO4.N56 |
CHEMBL4934378 | CCNc1cccnc1C(=O)NCCCN(CC)S(C)(=O)=O | [C][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Ring1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c18cccnc19.C4CC5.S7(C)(=O)=O.C29=O.N567.CC3.N38.N24.C6C |
CHEMBL4934379 | CC(=O)N(CCCN1CCOCC1)[C@H]1CCN(S(=O)(=O)c2cccc3cccnc23)C1 | [C][C][=Branch1][C][=O][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C@H1][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C] | S7(=O)(=O)c1cccc2cccnc12.N16CCOCC1.C18CCN7C1.C5CC6.CC4=O.N458 |
CHEMBL4935269 | O=C(NCCn1ccc(C(F)(F)F)n1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | [O][=C][Branch2][Ring1][Branch1][N][C][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c16ccc(S5(=O)=O)cc1.n17ccc8n1.N15CCOCC1.C8(F)(F)F.O=C36.C4C7.N34 |
CHEMBL4935270 | CCCOc1ccc(-c2nsc(NC(=O)Cc3ccc(Cl)cc3)n2)cc1OC | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1][O][C] | c16ccc%10cc17.c19ccc(Cl)cc1.c1%10nsc8n1.C4(=O)C9.CCC5.O56.N48.O7C |
CHEMBL4935271 | CN1C(=O)CCC(C(=O)N2CCN(c3ccccc3)CC2)C1c1cccc(F)c1 | [C][N][C][=Branch1][C][=O][C][C][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][Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | CN1C(=O)CCC6C17.N14CCN5CC1.c17cccc(F)c1.c15ccccc1.C46=O |
CHEMBL1367521 | Cc1ccc(Nc2nc(Cl)c(C=O)s2)cc1Cl | [C][C][=C][C][=C][Branch1][S][N][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][=O][S][Ring1][Branch2][C][=C][Ring1][#C][Cl] | Cc1ccc4cc1Cl.c13nc(Cl)c(C=O)s1.N34 |
CHEMBL1230589 | CC[C@@H](C)C(=O)O[C@@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Branch1][C][C][C][=C][C][=C][C@H1][Branch1][C][C][C@@H1][Branch1][P][C][C][C@H1][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C@H1][Ring1][P][Ring2][Ring1][=Branch1] | C15CC(C)C=C2C=CC(C)C7C21.C16CC(O)CC(=O)O1.CCC(C)C4=O.C7C6.O45 |
CHEMBL1214976 | NCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CSSC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN | [N][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][S][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][B... | C2(=O)C%16C8.c18ccccc1.C16CCCN1%11.C%11(=O)C(N)C4.C5C(N)C%12=O.N1%12CCCC17.C%17(C9)C%14=O.c19ccccc1.NCCC%15.C3CCN.C%106=O.S4S5.C%137=O.N2%15.N%10%16.N%13%17.N%143 |
CHEMBL1369567 | O=C1C[C@H]2[C@H](CO)[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@H]2O1 | [O][=C][C][C@H1][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][C@H1][Ring2][Ring1][=Branch1][O][Ring2][Ring1][=Branch2] | O=C1CC2C(CC6C28)O1.c17ccc9cc1.c19ccccc1.C57=O.C8O.O56 |
CHEMBL1369568 | O=C1CC(NCc2ccncc2)C(=O)N1c1ccc(Cl)cc1 | [O][=C][C][C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C1CC4C(=O)N16.c16ccc(Cl)cc1.c15ccncc1.N34.C35 |
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