ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4944082 | CCc1csc(CNc2ccc3cc[nH]c3n2)n1 | [C][C][C][=C][S][C][Branch1][S][C][N][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2][=N][Ring1][S] | c15ccc2cc[nH]c2n1.c16csc7n1.CC6.C47.N45 |
CHEMBL4944084 | COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc4c(c3)OCO4)c2c1=O | [C][O][C][C][N][C][=N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Ring2][Ring1][Branch2][C][Ring2][Ring1][N][=O] | n18cnc2c%10cn9c2c1=O.c17ccc2c(c1)OCO2.c1%10ccccc1.C9C5=O.C6C8.CO6.N57 |
CHEMBL4944085 | CCCN(CCC)CCN1C(=O)[C@@H]2C(C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=C[C@]2(O3)C1C(=O)NC1CCCCC1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][C][=C][C@][Ring1][P][Branch1][Ring2][O][Ring1][Branch1][C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][... | N15C(=O)C2C%13C3C=CC2(O3)C1%12.c1%10cc(Cl)cc(Cl)c1.C1%11CCCCC1.CCC7.N789.C8CC.C9C5.C4%13=O.C6%12=O.N4%10.N6%11 |
CHEMBL4944087 | COCc1cc(Cl)ccc1NC(=O)N1CCC[C@H](c2ccc(F)c(F)c2)C1 | [C][O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=C] | c17cc(Cl)ccc16.c18ccc(F)c(F)c1.N14CCCC8C1.C34=O.CO5.C57.N36 |
CHEMBL4944088 | O=C(NCc1nccnc1-c1ccncc1)c1cncc(F)c1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15nccnc16.c14cncc(F)c1.c16ccncc1.O=C24.N23.C35 |
CHEMBL1368397 | Cc1cc(C)nc(SC/C=C/c2ccccc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][=N][S][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P] | Cc1cc(C)nc5n1.C=4c1ccccc1.C3C=4.S35 |
CHEMBL1368398 | CCOC(=O)c1sc(N2N=C(C)/C(=C\c3ccc(OCC(=O)OC)cc3)C2=O)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring2][Ring1][N][N][=C][Branch1][C][C][/C][=Branch2][Ring1][Ring2][=C][\C][=C][C][=C][Branch1][=Branch2][O][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][N][C][Ring2][Ring1][Ring1][=O][=N][C][=Ring2][Ring1][=Branch2][C] | N1%11N=C(C)C=%10C1=O.C=%10c1ccc8cc1.c19sc%11nc1C.C7C5=O.C49=O.CC6.O46.O78.O5C |
CHEMBL1368399 | COc1cccc(Cc2nnc(N3C(=O)c4ccccc4C3=O)[nH]2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][NH1][Ring1][S][=C][Ring2][Ring1][#Branch1] | N18C(=O)c2ccccc2C1=O.c15cccc7c1.c16nnc8[nH]1.CO5.C67 |
CHEMBL1368401 | O=C(CC1Oc2ccccc2NC1=O)NCc1ccccc1 | [O][=C][Branch1][P][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15Oc2ccccc2NC1=O.c16ccccc1.O=C3C5.N34.C46 |
CHEMBL1368403 | CCOC(=O)N1CCC(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1][C][C][Ring2][Ring1][O] | c1%10cc%11nc2ccccc12.N15CCC9CC1.c1%11ccc8cc1.C45=O.C6%10=O.CC7.O47.N69.O8C |
CHEMBL1309372 | N#CCCN(C(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc2c(c1)OCCO2 | [N][#C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c18ccc2c(c1)NC(=O)CS2.c17ccc2c(c1)OCCO2.N#CCC6.C4(=O)C5.N467.C38=O.O35 |
CHEMBL1309373 | Cc1cc(NS(=O)(=O)c2c(C(=O)N3CCOCC3)c(C)n(C)c2C)ccc1Br | [C][C][=C][C][Branch2][Ring2][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][C][N][Branch1][C][C][C][=Ring1][#C][C][=C][C][=C][Ring2][Ring1][#Branch2][Br] | S5(=O)(=O)c1c7c(C)n(C)c1C.Cc1cc6ccc1Br.N14CCOCC1.C47=O.N56 |
CHEMBL4944151 | COc1ccc(C(C)C)cc1CN1CCN(C(C)=O)[C@H]2CS(=O)(=O)C[C@H]21 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring1][=C] | N15CCN3C2CS(=O)(=O)CC21.c14ccc6cc17.C6(C)C.C3(C)=O.CO4.C57 |
CHEMBL4944152 | CCOc1ccc(-c2noc(CN3N=NC4C(=O)N(c5ccc(C)c(F)c5)C(=O)C43)n2)cc1OC | [C][C][O][C][=C][C][=C][Branch2][Ring2][S][C][=N][O][C][Branch2][Ring2][Branch1][C][N][N][=N][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][#C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][O][C] | C9N1N=NC2C(=O)N%10C(=O)C21.c17ccc%11cc18.c1%10ccc(C)c(F)c1.c1%11noc9n1.CC6.O67.O8C |
CHEMBL4944153 | CCN(CC)C(=O)N1CCC(C(=O)Nc2cc(CN(C)C)ccn2)CC1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=C][C][=N][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | N14CCC%10CC1.c19cc%11ccn1.N367.C34=O.C5%10=O.N8(C)C.CC6.C7C.N59.C8%11 |
CHEMBL4944154 | CCc1cc(=O)c2cc(NS(=O)(=O)C[C@H]3CCCO3)ccc2[nH]1 | [C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring1][S][NH1][Ring2][Ring1][Branch1] | c17cc(=O)c2cc5ccc2[nH]1.S4(=O)(=O)C6.C16CCCO1.CC7.N45 |
CHEMBL4944155 | Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1cccc(F)c1 | [C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1nc4nc(C)c15.c16cccc(F)c1.N14CCCC1.C36=O.N35 |
CHEMBL4944156 | COCC1(C(=O)N2CCc3[nH]cnc3[C@H]2c2ccncc2)CCC1 | [C][O][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring2][Ring1][Branch1] | N14CCc2[nH]cnc2C1c1ccncc1.C167CCC1.C46=O.CO5.C57 |
CHEMBL4944157 | CCOc1ccc(NC(=O)CCc2c(C)nn(-c3nc(C)cc(=O)[nH]3)c2C)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=Ring1][=C][C][C][=C][Ring2][Ring1][#Branch2] | c18c(C)nn9c1C.c19nc(C)cc(=O)[nH]1.c16ccc7cc1.C4(=O)CC8.CC5.O56.N47 |
CHEMBL4944158 | O=C(N[C@@H]1C[C@H]1C1CC1)N1CCOC2(CCC2)C1 | [O][=C][Branch1][N][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][N][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2] | N14CCOC2(CCC2)C1.C15CC1C1CC1.O=C34.N35 |
CHEMBL4944159 | O=C(c1cnccn1)N1CC(c2nc(-c3cccs3)no2)C1 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][Branch1][P][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][Ring1][=C] | c15cnccn1.c17nc6no1.N14CC7C1.c16cccs1.O=C45 |
CHEMBL4944160 | COc1cccc2c1CC[C@]2(N)C(=O)NC1CCCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][Branch1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | c14cccc2c1CCC2(N)C3=O.C15CCCC1.CO4.N35 |
CHEMBL1309374 | Cc1ccccc1-c1nnn(CC(=O)NCc2ccc3c(c2)OCO3)n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=Ring2][Ring1][Ring1] | c17ccc2c(c1)OCO2.Cc1ccccc18.c18nnn6n1.C6C4=O.N45.C57 |
CHEMBL1309488 | CC1CCc2c(sc3nc(CN4CCOCC4)nc(N4CCc5ccccc5C4)c23)C1 | [C][C][C][C][C][=C][Branch2][Ring2][=Branch2][S][C][=N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][#C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1][C][Ring2][Ring1][=C] | CC1CCc2c(sc3nc8nc7c23)C1.N17CCc2ccccc2C1.N16CCOCC1.C68 |
CHEMBL1309489 | OC1CCCN(C(S)=Nc2ccc(SC(F)F)cc2)C1 | [O][C][C][C][C][N][Branch2][Ring1][=Branch1][C][Branch1][C][S][=N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | OC1CCCN(C(S)=Nc2ccc3cc2)C1.S3C(F)F |
CHEMBL4944216 | CS(=O)(=O)N1CCC[C@@H]1CNC(=O)N1CCC(C(F)F)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch2] | N13CCC7CC1.N15CCCC16.CS5(=O)=O.C23=O.C7(F)F.C46.N24 |
CHEMBL4944217 | CN1CCCN(C(=O)CCn2ccc3ccccc32)CC1 | [C][N][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] | n15ccc2ccccc21.CN1CCCN4CC1.C4(=O)CC5 |
CHEMBL4944218 | O=C(c1ccc(C2CC2)nc1O)N1CC(c2cccc(Cl)c2)C1 | [O][=C][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][O][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][O] | c14ccc5nc1O.c16cccc(Cl)c1.N13CC6C1.O=C34.C15CC1 |
CHEMBL1309490 | CCOc1ccc(CNC2CCCCCCC2)cc1OC | [C][C][O][C][=C][C][=C][Branch1][=N][C][N][C][C][C][C][C][C][C][C][Ring1][Branch2][C][=C][Ring1][S][O][C] | c14ccc8cc15.C17CCCCCCC1.CC3.O34.C68.N67.O5C |
CHEMBL1310254 | O=C(NC1=NCCS1)C12CC3CC(CC(C3)C1)C2 | [O][=C][Branch1][=Branch2][N][C][=N][C][C][S][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C125CC3CC(CC(C3)C1)C2.N4C1=NCCS1.O=C45 |
CHEMBL1310255 | CCC(C)(C)N=C(S)Nc1ccccc1C | [C][C][C][Branch1][C][C][Branch1][C][C][N][=C][Branch1][C][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | CCC(C)(C)N=C(S)N2.c12ccccc1C |
CHEMBL1306587 | CCOC(=O)N1CCN(CC(O)COc2ccccc2C(C)CC)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][C][C][Ring2][Ring1][Branch1] | N14CCN8CC1.c17ccccc19.C8C(O)C6.C9(C)CC.C34=O.CC5.O35.O67 |
CHEMBL1306716 | CCCCC(C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N | [C][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring1][Branch2][N] | CCCCC4C2=O.c17snc8c1N.c19ccccc1.C16CCCC1.N345.C37=O.C8(N)=O.N26.C59 |
CHEMBL4944304 | CNC(=O)CNC(=O)c1cc(C)oc1C | [C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C] | c15cc(C)oc1C.C2(=O)C4.C35=O.CN2.N34 |
CHEMBL4944306 | Fc1ccc(N2CCN(c3cc(CNCc4ccco4)ccn3)CC2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=C][C][Branch1][O][C][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][=N][Ring1][=C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | Fc1ccc8cc1.N18CCN7CC1.c17cc%10ccn1.c19ccco1.C5%10.N56.C69 |
CHEMBL4944307 | COCc1cc2nn(CC(=O)Nc3ccc(F)c(F)c3)c(=O)n2c(-c2ccccc2)n1 | [C][O][C][C][=C][C][=N][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][N] | c18cc2nn7c(=O)n2c9n1.c16ccc(F)c(F)c1.c19ccccc1.C7C4=O.CO5.C58.N46 |
CHEMBL4944308 | CCOc1cc(CN2CCN3C(=O)N(CC)C(=O)[C@@H]3C2)ccc1OC | [C][C][O][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch2][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring2][O][C] | N17CCN2C(=O)N8C(=O)C2C1.c15cc9ccc16.CC4.O45.C79.C8C.O6C |
CHEMBL4944309 | NC(=O)c1ccccc1NC(=O)C1CCN(c2cc(N3CCCC3)ncn2)CC1 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][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] | c19ccccc17.C18CCN5CC1.c15cc6ncn1.N16CCCC1.NC9=O.C48=O.N47 |
CHEMBL4944310 | COc1cccc(N2CCN(C(=O)C3(C)CC4CC4C3)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch1] | c16cccc7c1.N17CCN5CC1.C18(C)CC2CC2C1.C58=O.CO6 |
CHEMBL4944311 | Cc1ccc(CC(=O)N2CC[C@@]3(CC(=O)c4ccccc4O3)C2)cn1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][Ring1][#C][C][=N][Ring2][Ring1][Branch2] | N15CCC2(CC(=O)c3ccccc3O2)C1.Cc1ccc6cn1.C6C5=O |
CHEMBL1306717 | COc1ccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | c1%10nc2ccccc2cc18.c15ccc7cc1.c19ccccc1.C4(=O)C6.CO5.N47.S6%10.C89 |
CHEMBL1306718 | CCOc1ccc(NCc2cccn2-c2nnc(N3CCC(C(=O)NCCCN4CC(C)CC(C)C4)CC3)s2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Branch1][#Branch1][N][C][C][=C][C][=C][N][Ring1][Branch1][C][=N][N][=C][Branch2][Ring2][Ring1][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][Ring2][S][Ring2][Ring1][=Branch2][C][=... | N1%12CC(C)CC(C)C1.c19ccc%14cc1.N1%13CCC%15CC1.c16cccn17.c17nnc%13s1.C%11CC%12.C5%15=O.CC8.O89.N%10%14.C%106.N5%11 |
CHEMBL1306719 | Cc1nn(CCC(=O)O)c(C)c1C | [C][C][=N][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][O][C] | Cc1nn2c(C)c1C.C2CC(=O)O |
CHEMBL1306720 | COc1ccc(C2=NCC(S)=Nc3ccc(Cl)cc32)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][C][Branch1][C][S][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][=N][C][=C][Ring2][Ring1][Ring1][Cl] | c14ccc(C2=NCC(S)=Nc3ccc(Cl)cc32)cc1Cl.CO4 |
CHEMBL1095149 | CCn1cc(-c2ccnc3[nH]c(-c4ccc(CN(C)C)cc4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1 | [C][C][N][C][=C][Branch2][Ring1][P][C][=C][C][=N][C][NH1][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][C][Ring2][Ring1][Ring1][=Ring1][#C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][=N][Ring2][... | c1%13ccnc2[nH]c%11cc12.n19cc%13c%12n1.c1%11ccc%10cc1.c1%12ccc8cc1.N7(C)C.C56=O.N6(C)C.CC9.C7%10.N58 |
CHEMBL1096756 | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H]1O[C@@]3(CCCCO3)[C@](C)(O)[C@@H]12 | [C][C@][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C@@H1][O][C@@][Branch1][Branch2][C][C][C][C][O][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][O][C@@H1][Ring1][N][Ring1][S] | CC12CCC(O)CC1CCC1C3CC4OC5(CCCCO5)C(C)(O)C4C3(C)CC(O)C12 |
CHEMBL1876800 | CCN(CC)CCCNC(=O)Cn1ncc2c(=O)oc3ccc(C)cc3c21 | [C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][Ring1][#C] | n19ncc2c(=O)oc3ccc(C)cc3c21.C7CC8.C4(=O)C9.N567.CC5.C6C.N48 |
CHEMBL4944357 | CN(Cc1ccco1)CC1(CN(C)Cc2ccco2)COC1 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Branch1][=C][C][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][C][O][C][Ring1][=N] | c17ccco1.C19%10COC1.c18ccco1.CN34.N56C.C37.C49.C5%10.C68 |
CHEMBL4944358 | COc1ccc(CCC(=O)N2CCCN(c3ccc4nnc(C)n4n3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][C][=C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=Ring1][#Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][O] | c17ccc2nnc(C)n2n1.N15CCCN7CC1.c16ccc8cc1.C8CC5=O.CO6 |
CHEMBL4944359 | CCC(CC)(CC)C(=O)NC[C@H]1COCCN1Cc1ccc2c(c1)OCCO2 | [C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.CCC(CC)(CC)C3=O.C16COCCN15.N34.C46.C57 |
CHEMBL1876801 | COc1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccs2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C] | c15ccc8c6c1.c1%10ccco1.C7%11C4=O.C19CCCC1.c1%11cccs1.N378.C3%10=O.CO5.N49.O6C |
CHEMBL1876802 | CCC(=O)c1c[nH]c(C(=O)N2CCN(c3ccccc3)CC2)c1 | [C][C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Ring1] | N14CCN5CC1.c17c[nH]c6c1.c15ccccc1.CCC7=O.C46=O |
CHEMBL1309503 | Cc1cc(C)cc(OCCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][F][=C][Ring2][Ring1][=N] | c19cc(S8(=O)=O)ccc1F.Cc1cc6cc(C)c1.N18CCOCC1.C5C7.C49=O.O56.N47 |
CHEMBL1309504 | COc1ccc(CNC(=O)C(OC(=O)c2ccco2)c2ccc(OC)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][O] | c16ccc%10cc1.c1%11ccc7cc1.C4(=O)C5%11.c19ccco1.C39=O.CO6.C8%10.N48.O35.O7C |
CHEMBL4944423 | Cc1cccc(CS(=O)(=O)N2CC(=O)Nc3ccccc32)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][Branch1] | N14CC(=O)Nc2ccccc21.Cc1cccc5c1.C5S4(=O)=O |
CHEMBL4944424 | CNS(=O)(=O)C[C@H]1CCCN1C(=O)CCc1ccco1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1] | C14CCCN12.S3(=O)(=O)C4.C2(=O)CC5.c15ccco1.CN3 |
CHEMBL4944425 | Cc1cc(C)n2cc(CN3CCCC[C@@H]3Cn3cncn3)nc2n1 | [C][C][C][=C][Branch1][C][C][N][C][=C][Branch2][Ring1][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2cc7nc2n1.N14CCCCC16.n15cncn1.C47.C56 |
CHEMBL4944426 | CCOC(=O)c1ccc(NC(=O)CC2CCC2)cn1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][=N][Ring1][=C] | c17ccc6cn1.C4(=O)C8.C18CCC1.C37=O.CC5.O35.N46 |
CHEMBL1310016 | CC(C)OCCCNC(=O)COCC(=O)Nc1ccc(OCCc2ccccc2)cc1 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c14ccc%12cc1.c15ccccc1.C8CC%13.C3(=O)C9.C%10C6=O.CC7C.C%11C5.O78.N3%13.O9%10.N64.O%11%12 |
CHEMBL1310017 | CC(C)c1nnc(SCC(=O)N2CCc3ccccc32)n1N | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Ring2][Ring1][C][N] | N14CCc2ccccc21.c16nnc7n1N.C5C4=O.CC6C.S57 |
CHEMBL1310018 | CC(C)Cn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N1CCOCC1 | [C][C][Branch1][C][C][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][N][=C][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | n15c7cnc16.c17ccc(Cl)cc1.N13CCOCC1.CC(C)C5.C4C3=O.S46 |
CHEMBL4944646 | CCCn1nccc1S(=O)(=O)N1CCNCC1 | [C][C][C][N][N][=C][C][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1] | n13nccc1S2(=O)=O.N12CCNCC1.CCC3 |
CHEMBL4944647 | Cc1nnc([C@H]2CN(C(=O)c3cnn(C)c3)CC23CCN(Cc2ccccc2)CC3)o1 | [C][C][=N][N][=C][Branch2][Ring2][#Branch2][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][=N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][O][Ring2][Ring1][=C] | C18CN4CC12CCN5CC2.Cc1nnc8o1.c16cnn(C)c1.c17ccccc1.C46=O.C57 |
CHEMBL4944648 | COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@H](c3ccc(Cl)cc3Cl)C2)cc1F | [C][O][C][=C][C][=C][Branch2][Ring2][O][C][=N][N][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][F] | c15ccc(C2=NN(c3nc7cs3)C6C2)cc1F.c16ccc(Cl)cc1Cl.c17ccccc1.CO5 |
CHEMBL4944649 | C[C@]1(c2ccccc2)CCC(=O)N(CC2CCOCC2)C1 | [C][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | CC15CCC(=O)N3C1.c15ccccc1.C14CCOCC1.C34 |
CHEMBL1310019 | COc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=C][S][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][S][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] | c19cccc(S7(=O)=O)c1.c16ccc%10cc1.N17CCN(C)CC1.c1%10csc8n1.C59=O.CO6.N58 |
CHEMBL1310424 | Cn1cc(CN2CCCC(C(=O)Nc3ccccc3Oc3cccnc3)C2)cn1 | [C][N][C][=C][Branch2][Ring2][Ring2][C][N][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][C][=N][Ring2][Ring1][N] | N17CCCC9C1.c18ccccc15.Cn1cc%10cn1.c16cccnc1.C49=O.C7%10.N48.O56 |
CHEMBL4944691 | CCS(=O)(=O)N1CCC[C@H](Cc2nc(C3CC3)no2)C1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][Ring1][#C] | N14CCCC6C1.c15nc7no1.CCS4(=O)=O.C17CC1.C56 |
CHEMBL4944692 | CN(C(=O)c1coc(-c2ccccc2)n1)c1ccc(N2CCOCC2)nc1 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N] | c15ccc4nc1.c16coc7n1.c17ccccc1.N14CCOCC1.CN35.C36=O |
CHEMBL4944693 | COc1cccc(-c2ccc(=O)n(CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][S][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][P][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][N][=Ring2][Ring1][O][=C][Ring2][Ring1][P] | c1%10ccc2c(c1)OCO2.c1%11ccc(=O)n9n1.c17cccc%11c1.N16CCN8CC1.C9CC6=O.CO7.C8%10 |
CHEMBL4944694 | C[C@H]1CCCN1C(=O)Cn1[nH]c2ccccc2c1=O | [C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] | n14[nH]c2ccccc2c1=O.CC1CCCN13.C3(=O)C4 |
CHEMBL1306595 | CC(C)(C)C(=O)Nc1cc(NC(=O)C(C)(C)C)cc(C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N][=C][Ring2][Rin... | c16cc7cc9c1.c18cc%10cc%11c1.CC(C)(C)C3=O.C4(=O)C(C)(C)C.C59=O.C%10(=O)O.C%11(=O)O.N36.N47.N58 |
CHEMBL1306723 | COc1ccc(C)c(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1 | [C][O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2] | n17c(=O)n5c(=O)c2[nH]cnc21.c14ccc(C)c7c1.c16ccccc1.CO4.C56 |
CHEMBL1306724 | CCOC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1N | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][=N][C][=Ring2][Ring1][C][N] | c18cnn9c1N.c19cc6ncn1.c17ccccc1.C48=O.CC5.O45.O67 |
CHEMBL4944726 | NC(=O)c1cncc(-c2cccc3cnccc23)n1 | [N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#C][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring1][S] | c15cccc2cnccc12.c14cncc5n1.NC4=O |
CHEMBL4944727 | COc1ccc(CNC(=O)CC2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2] | c16ccc%10cc1.C19CCN5CC1.c18ccc(C)cc1.C4(=O)C9.C58=O.CO6.C7%10.N47 |
CHEMBL4944728 | Cc1nc(C)c(C(=O)OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)s1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring2][Ring1][=Branch2] | Cc1nc(C)c9s1.c18ccc(F)cc1.C6C4=O.C7C5=O.C39=O.N47C.O36.N58 |
CHEMBL4944729 | COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1COc1cccc(C)c1C | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][N][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c15ccc(C2NCCc3c2[nH]c2ccccc32)cc17.c16cccc(C)c1C.CO5.C47.O46 |
CHEMBL4944731 | CC(CC(N)=O)NC1CCN(C(C)C)C1c1ccc(Cl)c(F)c1 | [C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(Cl)c(F)c1.C14CCN3C15.CC2CC(N)=O.C3(C)C.N24 |
CHEMBL4944732 | COCCn1nc(C(=O)NCc2cc(C)nn2C)c2c1CCOC2 | [C][O][C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][Ring1][S][C][C][O][C][Ring1][=Branch1] | n17nc6c2c1CCOC2.c18cc(C)nn1C.C4C7.C36=O.CO4.N35.C58 |
CHEMBL4944734 | CC(C)[C@H]1CCO[C@H]1C(=O)Nc1cc(C2CCCC2)nn1C | [C][C][Branch1][C][C][C@H1][C][C][O][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][N][Ring1][#Branch2][C] | c14cc7nn1C.C16CCOC15.C17CCCC1.CC6C.C35=O.N34 |
CHEMBL1306725 | CCOc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=C][/C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][C][O][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][Ring1] | c15c(O)cc(C)oc1=O.c14ccc(C=6)cc1.C=6C5=O.CC3.O34 |
CHEMBL1306726 | O=C(NCCc1ccc(F)cc1)Nc1ccccc1 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc(F)cc1.c15ccccc1.O=C23.C4C6.N24.N35 |
CHEMBL1306727 | COc1ccc(C)cc1NC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][Ring1][#C][N] | c14ccc(C)cc18.c1%10ccc5c6c1.c19nnc%10n1N.C3(=O)C7.CO4.N38.S79.O5C.O6C |
CHEMBL524393 | Clc1ccc2c(Cl)c(CNCCCNc3nc4ccccc4[nH]3)[nH]c2c1 | [Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Ring2][C][N][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][NH1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | Clc1ccc2c(Cl)c9[nH]c2c1.c18nc2ccccc2[nH]1.C6CC7.C59.N56.N78 |
CHEMBL1208266 | O=C(CP(=O)(O)OCc1ccccc1)c1ccc2[nH]c(=O)oc2c1 | [O][=C][Branch2][Ring1][Ring1][C][P][=Branch1][C][=O][Branch1][C][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][NH1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2[nH]c(=O)oc2c1.O=C4CP(=O)(O)O3.c15ccccc1.C35 |
CHEMBL525168 | CCCCCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 | [C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C@H1][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][O][C][Ring1][O][=O][C][=C][Ring2][Ring1][C][F][C][C][Ring2][Ring1][=Branch2] | CCCCCCCCC5=O.c16ccc9cc1F.N15CCN6CC1.N19CC8OC1=O.n17ccnn1.C78 |
CHEMBL1082179 | CC(Cc1ccc2c(c1)OCO2)CN1CC2CCCCC2C(C(=O)N2CCN(c3ccc4nonc4n3)CC2)C1 | [C][C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][N][=Ring1][=Branch2][C][C][Ring1][#C][C][Ring2][Ring1][O] | N16CC8C2CCCCC2C1.c19ccc2c(c1)OCO2.c17ccc2nonc2n1.N15CCN7CC1.CC(C6)C9.C58=O |
CHEMBL1083318 | CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | C7(=O)C(=O)C3C%12.c16ccccc1.C8(=O)C4C5.C15CCCCC1.N1%10CCOCC1.C2(=O)C%14.C9%10=O.CC%11.O2%11.N7%14.O%12%13.C%136.N83.N94 |
CHEMBL1310328 | COc1ccccc1OP(=O)(Nc1ccc(Br)cc1)Oc1ccccc1OC | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | O3P(=O)(Nc1ccc(Br)cc1)O4.c12ccccc13.c14ccccc15.CO2.O5C |
CHEMBL4944824 | O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N15CCN7C1=O.c17cccc(Cl)c1.c16cccnc1.O=C3C5.N34.C46 |
CHEMBL4944825 | CCc1ncc(S(=O)(=O)N[C@H]2CCCNC2=O)s1 | [C][C][C][=N][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C][N][C][Ring1][=Branch1][=O][S][Ring1][S] | c15ncc(S3(=O)=O)s1.C14CCCNC1=O.CC5.N34 |
CHEMBL4944826 | Cc1nnc(N(C)CCCNC(=O)OC(C)(C)C)s1 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][S][Ring2][Ring1][C] | Cc1nnc7s1.C5CC6.C4(C)(C)C.N57C.C23=O.N36.O24 |
CHEMBL4944827 | Cc1nn(C)c2nc(-c3ccccn3)nc(N3CCC[C@H](CO)C3)c12 | [C][C][=N][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][=N][N][C][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][Branch2][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] | Cc1nn(C)c2nc6nc4c12.N14CCCC5C1.c16ccccn1.C5O |
CHEMBL4944828 | O=C(N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CCN(C4CCC(F)(F)CC4)C[C@H]3C(=O)NC[C@H]1O2)C1CCOCC1 | [O][=C][Branch2][Branch1][O][N][C@@H1][C][C][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][C@H1][Ring1][=C][C][=Branch1][C][=O][N][C][C@H1][Ring2][Ring2][C][O][Ring2][Ring1][S][C][C][C][O][C][C][Ring1]... | C16CCC2CCOc3ccccc3C(=O)N3CCN7CC3C(=O)NCC1O2.C17CCC(F)(F)CC1.C18CCOCC1.O=C58.N56 |
CHEMBL4944829 | Cc1ccc(C(=O)NCc2ccnc(-n3ccnc3C)c2)c(O)c1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][Branch1][C][O][=C][Ring2][Ring1][#Branch1] | Cc1ccc6c(O)c1.c17ccnc8c1.n18ccnc1C.C46=O.N45.C57 |
CHEMBL1310329 | Cc1onc(-c2ccccc2Cl)c1C(=O)OCn1nnc2ccccc2c1=O | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n15nnc2ccccc2c1=O.Cc1onc6c14.c16ccccc1Cl.C34=O.O3C5 |
CHEMBL1310331 | CCOc1ccc(NC(=O)CN2C(=O)NC(CCSC)C2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch1][C][C][S][C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1] | N18C(=O)NC9C1=O.c15ccc7cc1.C3(=O)C8.C9C6.CC4.O45.N37.S6C |
CHEMBL4944878 | CC[C@H]1CCCCN1c1oc(-c2ccc(OCc3ccccc3Cl)cc2)nc1C#N | [C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][#C][=N][C][=Ring2][Ring1][Ring2][C][#N] | c16oc9nc1C#N.C17CCCCN16.c19ccc5cc1.c18ccccc1Cl.CC7.O45.C48 |
CHEMBL4944879 | Cc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)Nc2nc(-c3ccccc3)cn2-c2ccc(C)cc2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring2][#Branch1] | Cc1ccc%10cc1.c19nc%12cn1%11.c1%11ccc(C)cc1.N17CCOCC1.c1%12ccccc1.C8C5=O.C4%10=O.N468.C6C7.N59 |
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