ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4941113 | COc1ccc(-c2noc(-c3cccnc3N3CCN(c4ccccc4F)CC3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][O][C][Branch2][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] | c15ccc8cc1.c19cccnc16.N16CCN7CC1.c17ccccc1F.c18noc9n1.CO5 |
CHEMBL4941114 | O=C(Cc1ccccc1)N1CCN(c2cc(N3CCCC3)ncn2)CC1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][C][C][Ring1][P] | N14CCN5CC1.c15cc6ncn1.c17ccccc1.N16CCCC1.O=C4C7 |
CHEMBL4941115 | COc1ccc(CN2C(=O)O[C@H]3CN(Cc4cccc(O)c4)C[C@H]32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][O][C@H1][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C@H1][Ring1][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2][O][C] | N18C(=O)OC2CN7CC21.c15ccc9cc16.c1%10cccc(O)c1.CO5.C89.C7%10.O6C |
CHEMBL4941116 | Cc1cccc(CN2CC(=O)N3CCN(C(=O)C4CCCC4)CC[C@H]3C2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][C@H1][Ring1][=C][C][Ring2][Ring1][Ring1][=O][=C][Ring2][Ring1][O] | N17CC(=O)N2CCN5CCC2C1=O.Cc1cccc8c1.C16CCCC1.C56=O.C78 |
CHEMBL1367120 | Cn1c(=O)n(C/C=C/c2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(F)cc1 | [C][N][C][=Branch1][C][=O][N][Branch1][N][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][P][N][=C][N][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cn1c(=O)n5c(=O)c2c1nc1n2CCCN13.C=4c1ccccc1.c13ccc(F)cc1.C5C=4 |
CHEMBL1877097 | Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)NCc3ccccn3)CC2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][=N] | Cc1cc(C)c(S7(=O)=O)c(C)c1.C1%10CCC8CC1.c19ccccn1.C48=O.N57.C5%10.N46.C69 |
CHEMBL1369125 | CCN1C(=O)C(CC(=O)Nc2ccc(Br)cc2)N(CCCc2ccccc2)C1=S | [C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=S] | N16C(=O)C7N4C1=S.c15ccc(Br)cc1.c18ccccc1.C7C3=O.C4CC8.CC6.N35 |
CHEMBL1369126 | Cc1cccc(OCC(=O)Nc2ccc(C(=O)NCc3cccnc3)cc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][O] | Cc1cccc7c1.c19ccc%10cc1.c1%11cccnc1.C6C4=O.C5%10=O.O67.N49.N58.C8%11 |
CHEMBL4940765 | Cc1nsc2c1[C@@H](c1nc(C(C)C)cs1)CC(=O)N2 | [C][C][=N][S][C][=C][Ring1][Branch1][C@@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][S][Ring1][Branch2][C][C][=Branch1][C][=O][N][Ring1][#C] | Cc1nsc2c1C(c1nc3cs1)CC(=O)N2.C3(C)C |
CHEMBL4940766 | O=C(C[C@H]1CCOC1)Nc1ccc(CNc2ccccc2)cc1 | [O][=C][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c15ccc8cc1.c16ccccc1.C17CCOC1.O=C3C7.N35.C48.N46 |
CHEMBL4940767 | CC1(C)CN(C(=O)c2csc(-c3cccs3)n2)CCO1 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring1] | CC1(C)CN4CCO1.c15csc6n1.c16cccs1.C45=O |
CHEMBL4940768 | Cc1noc(C)c1S(=O)(=O)N1C[C@@H]2C[C@H](NC(=O)c3ccccc3)[C@H]1C2 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][C][Ring1][=C] | Cc1noc(C)c1S5(=O)=O.N15CC2CC6C1C2.c17ccccc1.C47=O.N46 |
CHEMBL4940769 | COCCOc1ncccc1NC1CCC1 | [C][O][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Ring2] | c14ncccc15.C16CCC1.C2C3.CO2.O34.N56 |
CHEMBL4940770 | Cc1cccnc1CNC(=O)[C@H]1CC(=O)N(CCN2CCOCC2)C1 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C] | Cc1cccnc18.C16CC(=O)N7C1.N15CCOCC1.C36=O.C7C5.C48.N34 |
CHEMBL4940771 | CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc3c(c2)OCO3)NC(=O)N1 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=N] | CC1=C(C4=O)C7NC(=O)N1.c17ccc2c(c1)OCO2.c15cccc6c1.C6(F)(F)F.N45 |
CHEMBL1369127 | COc1ccc(CNc2nnnn2C)c(OC)c1 | [C][O][C][=C][C][=C][Branch1][O][C][N][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][Ring1][O][C][=C][Ring1][S] | c13ccc7c4c1.c16nnnn1C.CO3.C57.N56.O4C |
CHEMBL1369254 | Cc1csc(NC(=O)c2c(O)c3c(n(CC(C)C)c2=O)CCCC3)n1 | [C][C][=C][S][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=O][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][Branch2] | c16c(O)c2c(n7c1=O)CCCC2.Cc1csc5n1.C7C(C)C.C46=O.N45 |
CHEMBL1369255 | CC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1ccccc1 | [C][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1c2[nH]c3ccccc3c2CCN14.c16ccccc1.C45=O.N56 |
CHEMBL1369256 | COC(=O)c1cc(-c2cc(F)c(Cl)cc2Cl)[nH]n1 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][NH1][N][=Ring1][=C] | c15cc(F)c(Cl)cc1Cl.c14cc5[nH]n1.C34=O.CO3 |
CHEMBL4940786 | O=C(NCC1(O)CCC1)[C@H]1CCn2cncc2C1 | [O][=C][Branch1][N][N][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C@H1][C][C][N][C][=N][C][=C][Ring1][Branch1][C][Ring1][=Branch2] | C15CCn2cncc2C1.C16(O)CCC1.O=C35.N34.C46 |
CHEMBL4940787 | COc1cccc(-c2nc3ccc(C(=O)N[C@@H](C)c4n[nH]c(C)n4)cc3o2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][O][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2] | c1%10nc2ccc8cc2o1.c16cccc%10c1.c19n[nH]c(C)n1.C58=O.C79C.CO6.N57 |
CHEMBL1369258 | CC(=O)NCCCc1nc2ccccc2n1Cc1ccccc1C | [C][C][=Branch1][C][=O][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16nc2ccccc2n15.c17ccccc1C.C4CC6.CC3=O.N34.C57 |
CHEMBL1370370 | CCCN(C(=O)COC(=O)c1[nH]c(C)c(C(=O)OC)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | [C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Ring1][#Branch2][C][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O] | c19c(N)n%12c(=O)[nH]c1=O.c1%10[nH]c(C)c%11c1C.c14ccccc1.C6(=O)C7.CCC8.N689.C3%10=O.C5%11=O.O37.O5C.C%124 |
CHEMBL1370371 | Cc1nn2c(C(F)(F)F)c3c(nc2c1-c1ccccc1)CCC3 | [C][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][S][=N][C][Ring1][#Branch2][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C] | Cc1nn2c4c3c(nc2c15)CCC3.c15ccccc1.C4(F)(F)F |
CHEMBL1370372 | Cc1ccc(C(C(=O)NCc2ccco2)N(CC2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring2][Ring1] | n19nnc2ccccc21.Cc1ccc%12cc1.C6%12C4=O.c1%11ccco1.C1%10CCCO1.C5(=O)C9.N568.N47.C7%11.C8%10 |
CHEMBL1370463 | O=C(NCCCN1CCCCC1)c1ccc(C[S+]([O-])c2ccc(Cl)cc2)o1 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][P][C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][#C] | C7[S+]([O-])c1ccc(Cl)cc1.N15CCCCC1.c16ccc7o1.C4CC5.O=C36.N34 |
CHEMBL4940806 | CCc1cc(CC(=O)N2CCC(n3ccnn3)CC2)n(C)n1 | [C][C][C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][C][Ring1][O][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] | c15cc6n(C)n1.N14CCC7CC1.n17ccnn1.C6C4=O.CC5 |
CHEMBL4940807 | CC[C@H](C)NC(=O)Cn1c(=O)c2nnc(C(C)C)n2c2ccccc21 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | n15c(=O)c2nnc6n2c2ccccc21.CCC4C.C3(=O)C5.C6(C)C.N34 |
CHEMBL4940808 | CC[C@H](Nc1ccc(CS(=O)(=O)C(C)C)cc1)C(N)=O | [C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][=N][C][Branch1][C][N][=O] | c13ccc4cc1.C4S(=O)(=O)C(C)C.CCC2C(N)=O.N23 |
CHEMBL1370464 | Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)ccc21 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=C][C][=C][Ring2][Ring1][N][Ring2][Ring1][S] | Cn1c(=O)oc2cc(S8(=O)=O)ccc21.c1%10ccc2c(c1)OCO2.N18CCCC9C1.C69=O.N67.C7%10 |
CHEMBL1370465 | Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(CC(C)C)C3CCS(=O)(=O)C3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] | Cc1ccc(S6(=O)=O)cc1.c17ccc9cc1.C18CCS(=O)(=O)C1.C5C(C)C.N67C.C49=O.N458 |
CHEMBL1370466 | COc1ccccc1OCCn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][=O] | n16c7nc2ccccc2c1=O.c14ccccc15.c17ccc(Br)cc1.C3C6.CO4.O35 |
CHEMBL4940825 | CN(C)Cc1csc(-c2nccn2CCn2cnnc2)c1 | [C][N][Branch1][C][C][C][C][=C][S][C][Branch1][P][C][=N][C][=C][N][Ring1][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][P] | c16csc7c1.c17nccn14.n15cnnc1.CN3C.C4C5.C36 |
CHEMBL4940826 | C=C(C(=O)N1CCN(C2CC2)C(=O)C1)c1ccc(Cl)cc1 | [C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C=C(C3=O)c1ccc(Cl)cc1.N13CCN4C(=O)C1.C14CC1 |
CHEMBL4940827 | CC(C)(C)[C@H]1CCCN(C(=O)CCc2cn[nH]c2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][Ring1][S] | C14CCCN3CC1.C3(=O)CC5.c15cn[nH]c1.CC4(C)C |
CHEMBL1365148 | COc1ccc(N=Nc2ccc(O)c(P(=O)(c3ccccc3)c3ccccc3)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][=N][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][P][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N] | c14ccc(N=Nc2ccc(O)c(P(=O)(c3ccccc3)c3ccccc3)c2)cc1.CO4 |
CHEMBL1365149 | CCOc1ccccc1N(C1=NCCCS1)S(=O)(=O)c1ccc(C(C)=O)cc1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=N][C][C][C][S][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | S4(=O)(=O)c1ccc6cc1.N45C1=NCCCS1.c13ccccc15.C6(C)=O.CC2.O23 |
CHEMBL1365150 | CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)NC(=O)C(N2CCOCC2)S3)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][=C][C][Ring2][Ring1][=Branch2] | c19ccc2c(c1)NC(=O)C7S2.C18CCCN5C1.N17CCOCC1.C48=O.C59=O.CC6.O46 |
CHEMBL1365151 | O=C(COc1ccccc1F)NCc1nc2ccccc2[nH]1 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17nc2ccccc2[nH]1.c15ccccc1F.O=C3C4.O45.N36.C67 |
CHEMBL4939254 | O=C(NC1CCCCCC1)c1nnc(-c2cccc(Cl)c2)o1 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][N] | C14CCCCCC1.c16cccc(Cl)c1.c15nnc6o1.O=C35.N34 |
CHEMBL4939255 | O=C(c1cncc(Br)c1)N1Cc2cccnc2C1 | [O][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2] | N13Cc2cccnc2C1.c14cncc(Br)c1.O=C34 |
CHEMBL4939256 | CC(C)(C)c1cc(CCC(=O)Nc2c3c(nc4ccccc24)CCCC3)cc(C(C)(C)C)c1O | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][=N][O] | c16c2c(nc3ccccc13)CCCC2.c17cc8cc9c1O.C8CC5=O.CC7(C)C.C9(C)(C)C.N56 |
CHEMBL1365153 | O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1ccc(F)cc1 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n14cc5ccc1=O.c16ccc(F)cc1.O=C2C4.C5(F)(F)F.N23.C36 |
CHEMBL1365154 | COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=N][O][C][Branch2][Ring2][Ring1][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C] | c17ccc%11cc1.N18CCC%10CC1.N16CCN9CC1.c1%11noc8n1.c19ccccn1.C6%10=O.CO7 |
CHEMBL4939266 | Nc1cc(C(=O)O)ccc1OCC(F)(F)F | [N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C][Branch1][C][F][Branch1][C][F][F] | Nc1cc4ccc13.C2C(F)(F)F.C4(=O)O.O23 |
CHEMBL4939267 | CC(C)C[C@H]1C(=O)NCCCN1C(=O)c1cn(C)cn1 | [C][C][Branch1][C][C][C][C@H1][C][=Branch1][C][=O][N][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1] | C14C(=O)NCCCN12.c13cn(C)cn1.CC(C)C4.C23=O |
CHEMBL4939268 | COc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4o3)C2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][C@@H1][Branch1][C][F][C@@H1][Branch1][S][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][P][=C][Ring2][Ring1][Branch2] | c19nc2ccccc2o1.c17cccc%10c1.N18CC6C(F)C1.CO7.C8%10.O56.C59 |
CHEMBL4939269 | O=C(c1ccc2nc(-c3ccc(F)cc3)cn2c1)N1CCN(CCO)CC1 | [O][=C][Branch2][Ring1][O][C][C][=C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][Ring1][N][C][=Ring1][S][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c16ccc2nc7cn2c1.c17ccc(F)cc1.N14CCN5CC1.O=C46.C5CO |
CHEMBL4939270 | CCc1ccc(CNC(C)(C)c2cnn(C)c2)o1 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][O][Ring1][S] | c15ccc6o1.c17cnn(C)c1.C47(C)C.CC5.C36.N34 |
CHEMBL4939271 | Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(C#N)cc1)CC(=O)N2 | [C][C][=N][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring1][=C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][=Branch1][C][=O][N][Ring1][#C] | Cc1nn4c2c1C(c1ccc(C#N)cc1)CC(=O)N2.c14ncnc2[nH]cnc12 |
CHEMBL4939272 | O=C(Nc1c(F)cc(Cl)cc1F)C(=O)N1CCOC[C@H]1C1CC1 | [O][=C][Branch1][P][N][C][=C][Branch1][C][F][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14c(F)cc(Cl)cc1F.N13CCOCC15.O=C2C3=O.C15CC1.N24 |
CHEMBL4939273 | Cc1cc(F)cc(NC(=O)NCCCN2CCCN(C)CC2)c1 | [C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | Cc1cc7cc(F)c1.N16CCCN(C)CC1.C5CC6.C34=O.N37.N45 |
CHEMBL1877108 | Cc1cc(Br)cc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 | [C][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | c18ccc(S6(=O)=O)cc1.Cc1cc(Br)cc(C)c15.c17ncccn1.C4C3=O.O45.N38.N67 |
CHEMBL1092993 | CC(C)c1cccc2c1NC(=O)C21N(C)CCC12CCCCCC2=O | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][=Branch1][N][Branch1][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][#Branch1][=O] | c13cccc2c1NC(=O)C21N(C)CCC12CCCCCC2=O.CC3C |
CHEMBL1214035 | O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1CNCCO)OCCO3 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][#Branch2][C][C][=C][Ring1][Branch1][N][=C][C][=C][C][=Branch1][=N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][C][C][O][O][C][C][O][Ring1][=C] | O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c16)OCCO3.C5CO.C46.N45 |
CHEMBL3353734 | CCOC(=O)Cc1cc(F)c(OCC(=O)N(CC)CC)c(OCC)c1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][Branch1][=C][O][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][Branch1][Ring2][O][C][C][=C][Ring2][Ring1][Ring1] | c13cc9c8c(F)c1.C2(=O)C3.C6C4=O.N4%10%11.CC5.O25.O68.C%10C.C%11C.O79.C7C |
CHEMBL4930069 | O=C1C[C@@H](c2nc(-c3sc4ccccc4c3Cl)no2)CCN1 | [O][=C][C][C@@H1][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][=N][O][Ring1][#C][C][C][N][Ring2][Ring1][Branch1] | c15sc2ccccc2c1Cl.O=C1CC6CCN1.c16nc5no1 |
CHEMBL4930070 | O=C(CCN1C(=O)CCC1=O)Nc1nc2cc(F)c(F)cc2s1 | [O][=C][Branch1][=C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][N][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][S][Ring1][O] | c14nc2cc(F)c(F)cc2s1.N15C(=O)CCC1=O.O=C3CC5.N34 |
CHEMBL4930071 | O=C(CCc1ccsc1)N1CC[C@H](O)C12CCCC2 | [O][=C][Branch1][#Branch2][C][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1][C][C][C][C][Ring1][Branch1] | N13CCC(O)C12CCCC2.O=C3CC4.c14ccsc1 |
CHEMBL4930073 | Cc1nn(C)c(C)c1CCOC(=O)c1ccc(N2CCCC2)nc1 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O] | Cc1nn(C)c(C)c17.c16ccc5nc1.N15CCCC1.C7C4.C36=O.O34 |
CHEMBL4930074 | CNS(=O)(=O)C1CCN(C[C@@H](O)c2cc3ccccc3o2)CC1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring2][Ring1][C] | S5(=O)(=O)C1CCN4CC1.c16cc2ccccc2o1.C4C6O.CN5 |
CHEMBL1368996 | O=C(c1cccs1)N1CCN(S(=O)(=O)c2ccccc2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | S4(=O)(=O)c1ccccc1.N13CCN4CC1.c15cccs1.O=C35 |
CHEMBL1368997 | CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)Nc4ccc(OC)c(OC)c4)cc3C2=O)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O][C][C][Ring2][Ring1][=C] | N1%13C(=O)c2ccc%12cc2C1=O.c1%11ccc9c%10c1.N16CCC%13CC1.C56=O.C7%12=O.CC8.O58.N7%11.O9C.O%10C |
CHEMBL1368998 | ON=C1c2cc(OCCN3CCCCC3)ccc2-c2ccc(OCCN3CCCCC3)cc21 | [O][N][=C][C][=C][C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][Ring2][Ring1][#C] | ON=C1c2cc6ccc2-c2ccc7cc21.N18CCCCC1.N19CCCCC1.C4C8.C5C9.O46.O57 |
CHEMBL4937694 | Cn1nc(-c2cccs2)cc1CNC(=O)c1cccnc1 | [C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cn1nc7cc16.c15cccnc1.c17cccs1.C35=O.C46.N34 |
CHEMBL4937696 | CCC(=O)Nc1nc(COC)ns1 | [C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][Ring2][C][O][C][=N][S][Ring1][Branch2] | c14nc5ns1.CCC2=O.N24.C35.O3C |
CHEMBL4937697 | O=C(c1c(F)ccc2c1OCO2)N1CCO[C@@]2(CCCOC2)C1 | [O][=C][Branch1][P][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][O][Ring1][Branch1][N][C][C][O][C@@][Branch1][Branch2][C][C][C][O][C][Ring1][=Branch1][C][Ring1][O] | N13CCOC2(CCCOC2)C1.c14c(F)ccc2c1OCO2.O=C34 |
CHEMBL4937698 | COc1cc(CN(C)CCC2CCOCC2)ccc1OC[C@@H](O)CN1CCCCCCC1 | [C][O][C][=C][C][Branch1][S][C][N][Branch1][C][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][P][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][C][C][C][C][Ring1][Branch2] | c14cc%10ccc15.N18CCCCCCC1.C19CCOCC1.C3C(O)C8.N67C.C7C9.CO4.C6%10.O35 |
CHEMBL4937699 | COc1ccc2c(c1)[C@H](C)N(C(=O)CCn1nnnc1C)CC2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][N][N][=N][N][=C][Ring1][Branch1][C][C][C][Ring2][Ring1][C] | c14ccc2c(c1)C(C)N3CC2.n15nnnc1C.C3(=O)CC5.CO4 |
CHEMBL4937701 | COC1CCCC(CC(=O)Nc2cnccc2OC(C)(C)C)C1 | [C][O][C][C][C][C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1] | C15CCCC8C1.c17cnccc16.C8C3=O.C4(C)(C)C.CO5.N37.O46 |
CHEMBL1369128 | CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCc2ccco2)c2ccccc21 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n19cc8c2ccccc21.C8(=O)C4=O.c1%10ccco1.C3(=O)C9.N356.CC5.C6C.N47.C7%10 |
CHEMBL1369129 | Cc1ccc(-n2c(=O)c3sccc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1F | [C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][Branch2][Ring1][Ring1][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N][F] | n17c(=O)c2sccc2n5c1=O.c16cc(=O)n2ccccc2n1.Cc1ccc7cc1F.C56 |
CHEMBL1369130 | Cc1nn2c(-c3cccc(NC(=O)c4ccco4)c3)nnc2c2ccccc12 | [C][C][=N][N][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][=N][N][=C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring2][Ring1][O][Ring1][=Branch1] | Cc1nn2c8nnc2c2ccccc12.c18cccc6c1.c17ccco1.C57=O.N56 |
CHEMBL4937767 | COc1ncccc1CN(CCCO)c1ccccc1 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12ncccc16.c15ccccc1.C4CCO.N345.CO2.C36 |
CHEMBL4937768 | O=C([C@@H]1CCCO1)N1CCN(c2nc(-c3cccnc3)nc3c2CNC3)CC1 | [O][=C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][N][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch1] | c15nc7nc2c1CNC2.N14CCN5CC1.c17cccnc1.C16CCCO1.O=C46 |
CHEMBL4937769 | Cc1cnc(C(=O)N2CCC(N3C[C@H](Oc4ccccc4)[C@@H]3c3ccncc3)CC2)cn1 | [C][C][=C][N][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][N][C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1][C][=N][Ring2][Ring1][#C] | Cc1cnc9cn1.N15CCC8CC1.N18CC6C1%10.c17ccccc1.c1%10ccncc1.C59=O.O67 |
CHEMBL4937770 | CN(C)c1cc(C(F)(F)F)nc(N2CCC(CNS(C)(=O)=O)CC2)n1 | [C][N][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][N][=N][Ring2][Ring1][=Branch1] | c15cc7nc6n1.N16CCC8CC1.C7(F)(F)F.S4(C)(=O)=O.CN5C.C38.N34 |
CHEMBL4937771 | CC(C)c1nc(CN(C)[C@@H](CN(C)C)c2ccccc2)co1 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][O][Ring2][Ring1][Ring1] | c16nc7co1.c18ccccc1.C48C5.CC6C.N34C.N5(C)C.C37 |
CHEMBL4937772 | Cc1ccc(C(N)=O)c(N2CCC(n3cc(-c4ccc(F)cc4)nn3)CC2)n1 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][P][N][C][C][C][Branch2][Ring1][Branch1][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring1][N][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][O] | Cc1ccc6c5n1.N15CCC7CC1.c18ccc(F)cc1.n17cc8nn1.C6(N)=O |
CHEMBL4937773 | CC(C)n1ncnc1NC(=O)C[C@H]1CCOC1 | [C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C@H1][C][C][O][C][Ring1][Branch1] | n14ncnc13.C15CCOC1.C2(=O)C5.CC4C.N23 |
CHEMBL4937774 | CCc1ccccc1NC(=O)CN1C(=O)CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][Ring2] | C4(=O)CN1C(=O)CCCc2cc(S5(=O)=O)ccc21.c17ccccc16.N15CCCC1.CC7.N46 |
CHEMBL4937775 | CC(C)NC(=O)CN(C)CC(=O)Nc1cc(C2CCCC2)nn1-c1ccccc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18cc%10nn19.c19ccccc1.C1%10CCCC1.C3(=O)C6.C7C4=O.CC5C.N67C.N35.N48 |
CHEMBL4937776 | Cc1nc(-c2cccc(NC(=O)c3cc(Cl)c4c(c3)OCCCO4)c2)cs1 | [C][C][=N][C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2][=C][Ring2][Ring1][Branch1][=C][S][Ring2][Ring1][#Branch2] | c17cc(Cl)c2c(c1)OCCCO2.c18cccc6c1.Cc1nc8cs1.C57=O.N56 |
CHEMBL1370374 | COc1ccc(S(=O)(=O)c2c(O)c3ccc(C(=O)Nc4ccccc4)cc3[nH]c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][NH1][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][=C] | c16ccc(S(=O)(=O)c2c(O)c3ccc8cc3[nH]c2=O)cc1.c17ccccc1.C58=O.CO6.N57 |
CHEMBL1370375 | COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3ccco3)C(=O)C2=CO1 | [C][O][C][/C][=C][/C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][P][=C][O][Ring2][Ring1][Branch1] | C=8C1=CC2=CC(=O)C6(C)C(=O)C2=CO1.c17ccco1.C5C=8.C47=O.CO5.O46 |
CHEMBL4937823 | O=C(c1c[nH]c(=O)[nH]1)N1CCN(c2ncc(Cl)cn2)CC1 | [O][=C][Branch1][O][C][=C][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | N13CCN4CC1.c14ncc(Cl)cn1.c15c[nH]c(=O)[nH]1.O=C35 |
CHEMBL4937824 | CCc1nc(C)sc1C(=O)N[C@@H]1COCC[C@@H]1OCc1ccccc1 | [C][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17nc(C)sc16.C15COCCC14.c18ccccc1.C26=O.CC7.N25.O34.C38 |
CHEMBL4937825 | CC(C)n1ncc(C(O)(C(F)(F)F)C(F)(F)F)c1NC(=O)c1ccn(C)n1 | [C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | C6(O)(C(F)(F)F)C(F)(F)F.n15ncc6c13.c14ccn(C)n1.CC5C.C24=O.N23 |
CHEMBL4937826 | Cc1noc(C)c1[C@@H](C)CNC(=O)c1c[nH]nc1C(C)(C)C | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | Cc1noc(C)c16.c14c[nH]nc15.C6(C)C3.C5(C)(C)C.C24=O.N23 |
CHEMBL4937827 | O=C(NCc1ccc(F)cc1)N1CC[C@@H]2COC(=O)N(Cc3ccccc3)[C@@H]2C1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C@@H1][C][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][=C][C][Ring2][Ring1][C] | N15CCC2COC(=O)N7C2C1.c18ccc(F)cc1.c19ccccc1.O=C45.N46.C68.C79 |
CHEMBL4937828 | CN1CC2(CCN(C(=O)CCn3cnnn3)CC2)C[C@@H](c2ccccc2)C1=O | [C][N][C][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=N][N][=N][Ring1][Branch1][C][C][Ring1][#C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2][=O] | CN1CC2(CCN4CC2)CC6C1=O.c16ccccc1.C4(=O)CC5.n15cnnn1 |
CHEMBL4937829 | O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc2ccccc2c1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2oc7nc2c1.c16ccc2ccccc2c1.c17cccnc1.O=C46.N45 |
CHEMBL4937830 | O=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 | [O][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C] | c16ccc2c(c1)OCCCO2.c15cccc(S4(=O)=O)c1.O=C3CCC6=O.N14CCOCC1.N35 |
CHEMBL4937831 | O=C1Nc2ccc(C3CCCC3)cc2C1=O | [O][=C][N][C][=C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][Ring1][=C][=O] | O=C1Nc2ccc4cc2C1=O.C14CCCC1 |
CHEMBL4937832 | COc1ccc([C@@]2(C)NC(=O)N(Cc3csc(-c4ccccc4)n3)C2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C@@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2][O][C] | C19(C)NC(=O)N7C1=O.c15ccc9cc16.c18csc%10n1.c1%10ccccc1.CO5.C78.O6C |
CHEMBL1370376 | CO[C@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CS[C@H]21 | [C][O][C@][Branch1][O][N][C][=Branch1][C][=O][C][S][C][C][#N][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][S][C@H1][Ring1][P][Ring2][Ring1][N] | C159C(=O)N2C(C(=O)[O-])=C(C8)CSC21.c1%10nnnn1C.C4(=O)C6.C7C#N.CO5.N49.S67.S8%10 |
CHEMBL1370378 | Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | [C][N][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=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] | Cn1cc(S4(=O)=O)cc16.c15ccc(Cl)c7c1.N14CCOCC1.C7(F)(F)F.C36=O.N35 |
CHEMBL4937896 | CC1CN(CC(O)COC2CCCCC2)CC(C)O1 | [C][C][C][N][Branch1][S][C][C][Branch1][C][O][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][C] | CC1CN5CC(C)O1.C14CCCCC1.C5C(O)C3.O34 |
CHEMBL4937897 | Cc1c(NC(=O)c2ccc(-c3ccccc3)o2)cccc1-c1nc2ncccc2o1 | [C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][Ring2][Ring1][Ring2][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c18nc2ncccc2o1.Cc1c5cccc18.c16ccc7o1.c17ccccc1.C46=O.N45 |
CHEMBL4937898 | N#Cc1ccc(OC[C@@H](O)CN2CCC23CCOCC3)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C@@H1][Branch1][C][O][C][N][C][C][C][Ring1][Ring2][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | N16CCC12CCOCC2.N#Cc1ccc5cc1.C4C(O)C6.O45 |
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