ID large_stringlengths 7 13 | SMILES large_stringlengths 8 181 | SELFIES stringlengths 36 606 | SAFE stringlengths 8 198 |
|---|---|---|---|
CHEMBL1405225 | CN(C)CCNc1oc(COc2cccc(Cl)c2)nc1C#N | [C][N][Branch1][C][C][C][C][N][C][O][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][=Ring1][=C][C][#N] | c17oc8nc1C#N.c14cccc(Cl)c1.CN5C.C5C6.N67.C38.O34 |
CHEMBL4574977 | O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccc(F)cc2F)O1 | [O][=C][N][C@H1][Branch2][Ring1][Branch1][C][=C][N][=C][C][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][O][Ring2][Ring1][O] | c14cncc(C#Cc2ccccc2)c1.c15ccc(F)cc1F.O=C1NC4C5O1 |
CHEMBL4742189 | O=C(Cc1ccccc1)Nc1ccc(-c2nc3ccccc3s2)cc1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][#C] | c17nc2ccccc2s1.c15ccc7cc1.c16ccccc1.O=C4C6.N45 |
CHEMBL2337014 | [3H]C1([3H])c2sccc2CN(C(C(=O)OC)c2ccccc2Cl)C1([3H])[3H] | [3H][C][Branch1][C][3H][C][S][C][=C][C][=Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring2][Ring1][=Branch1][Branch1][C][3H][3H] | [3H]C1([3H])c2sccc2CN4C1([3H])[3H].c15ccccc1Cl.C45C3=O.O3C |
CHEMBL5002569 | CN(C)c1nc(N2CCN(c3ccccc3F)CC2)nc2c1CN(S(=O)(=O)c1ccccc1)CC2 | [C][N][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=N][C][=C][Ring2][Ring1][Ring1][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | c15nc6nc2c1CN4CC2.S4(=O)(=O)c1ccccc1.N16CCN7CC1.c17ccccc1F.CN5C |
CHEMBL1414094 | O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(CCc2ccccc2)C1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | c14cccc7c1.C15CC(=O)N6C1.c18ccccc1.C7(F)(F)F.O=C35.C6C8.N34 |
CHEMBL5886556 | CN1CCN(C2CCN(C(=O)c3ccc(Nc4nc5c(N6CCC(O)(c7ccc(Cl)cc7)CC6)cccn5n4)cc3)CC2)CC1 | [C][N][C][C][N][Branch2][=Branch1][Branch2][C][C][C][N][Branch2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][N][N][C][N][=C][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=C][C][=C][N][Ring2][Ring1][Ring2][N][... | c19nc2c%11cccn2n1.N1%11CCC%14(O)CC1.CN1CCN%12CC1.C1%12CCN8CC1.c1%13ccc%10cc1.c1%14ccc(Cl)cc1.C8%13=O.N9%10 |
CHEMBL1995323 | O=C(Cc1nc2ccc(C(=O)c3ccccc3)cc2nc1O)C(=O)Nc1ccc(Br)cc1 | [O][=C][Branch2][Ring1][S][C][C][=N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][=C][Ring2][Ring1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c18nc2ccc6cc2nc1O.c15ccc(Br)cc1.O=C(C8)C4=O.c17ccccc1.C67=O.N45 |
CHEMBL486860 | CCOC(=O)/C=C/[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)c1cccc(O)c1C)C(C)C | [C][C][O][C][=Branch1][C][=O][/C][=C][/C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Branch1][C][C][C] | C=%11C1Cc2ccccc2CN14.c1%10cccc(O)c1C.C5(=O)C9C(C)C.C4(=O)C8CO.C3(=O)C=%11.C6%10=O.CC7.O37.N58.N69 |
CHEMBL59786 | COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCOCC5)c4)ccc23)c(Cl)cc1Cl | [C][O][C][=C][C][Branch2][Ring2][O][N][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][=C][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][S][Cl] | c19c(C#N)cnc2cc%11ccc12.c16cc8c(Cl)cc1Cl.c1%11csc%10c1.N17CCOCC1.CO6.N89.C7%10 |
CHEMBL3502280 | Cn1nc(CN2CCCCC2)c2c1CN(C(=O)c1cccc(C#N)c1)C2 | [C][N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][#C] | Cn1nc6c2c1CN3C2.c15cccc(C#N)c1.N14CCCCC1.C35=O.C46 |
CHEMBL1277129 | Cc1ccccc1C(=O)n1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)C21 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][Ring1][N] | C4(=O)n1c2c(c3ccccc31)CCN1C(=O)c3ccccc3N(C)C21.Cc1ccccc14 |
CHEMBL1471374 | CCN(CC)S(=O)(=O)c1ccc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][O][C][=C][O][C][Branch1][P][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch2] | S9(=O)(=O)c1ccc%10cc1.c15coc%11cc1=O.c1%12nc(C)cc(C)n1.N679.C4%10=O.CC6.C7C.O45.C8%11.S8%12 |
CHEMBL206471 | COc1ccc2c(c1)c(C1(CNC(=O)C3CC3)CCCC1)cn2C | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][C][Branch1][N][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][N][=C][N][Ring2][Ring1][C][C] | c15ccc2c(c1)c9cn2C.C189CCCC1.C47=O.C17CC1.CO5.C68.N46 |
CHEMBL1688945 | CCCCCc1cn(CCCc2c[nH]cn2)nn1 | [C][C][C][C][C][C][=C][N][Branch1][O][C][C][C][C][=C][NH1][C][=N][Ring1][Branch1][N][=N][Ring1][=N] | c14cn3nn1.CCCCC4.c15c[nH]cn1.C3CC5 |
CHEMBL4935606 | O=C(CCc1ccccc1)N1CC(N2C(=O)COC2=O)C1 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][N][N][C][=Branch1][C][=O][C][O][C][Ring1][=Branch1][=O][C][Ring1][O] | N15C(=O)COC1=O.c14ccccc1.O=C3CC4.N13CC5C1 |
CHEMBL4538214 | O=C(Nc1nc2ccccc2[nH]1)c1cn(-c2ccccc2C(F)(F)F)nn1 | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][=N][Ring1][#C] | c14nc2ccccc2[nH]1.c17ccccc16.c15cn7nn1.C6(F)(F)F.O=C35.N34 |
CHEMBL1543123 | Cc1oc2c(C)c(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1 | [C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | Cc1oc2c(C)c(O)ccc2c(=O)c14.c14cnn3c1.c13ccccc1 |
CHEMBL4866701 | C=CC(=O)N1CCN(c2cc(C(=O)NCC3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N | [C][=C][C][=Branch1][C][=O][N][C][C][N][Branch2][Branch1][Ring1][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][N][Ring1][Branch1][C][=N][C][=C][Ring1][S][C][C][N][Branch2][Ring1][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][P][C][C@@H1][Ring2][Ring2][Branch1][... | c18cc%10nc2c1CCN9C2.c19cccc2cccc(C)c12.N15CCN8CC1%12.C1%11CCCN1C.C=CC5=O.C6%10=O.C%12C#N.N67.C7%11 |
CHEMBL592282 | N#CCc1ccc(NC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC#N)cc1 | [N][#C][C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][C][#N][C][=C][Ring2][Ring1][#C] | c16nn9c%10c18.c17ccc5cc1.c19ccccc1Cl.c1%10ccc(Cl)cc1.N#CC7.C46=O.C8C#N.N45 |
CHEMBL197845 | Cc1cc(Cl)n(CS(=O)(=O)n2cc(C3=CCCNC3)c3ccccc32)n1 | [C][C][C][=C][Branch1][C][Cl][N][Branch2][Ring1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][C][N][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][N][=Ring2][Ring1][=Branch2] | C4S(=O)(=O)n1cc(C2=CCCNC2)c2ccccc21.Cc1cc(Cl)n4n1 |
CHEMBL5976792 | CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)C2(CC2)S1(=O)=O | [C][N][C][=Branch1][C][=N][N][C@][Branch1][C][C][Branch2][Ring1][N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][F][C][Branch1][Branch1][C][C][Ring1][Ring1][S][Ring2][Ring1][O][=Branch1][C][=O][=O] | CN1C(=N)NC7(C)C2(CC2)S1(=O)=O.c17cc5ccc1F.c16ccc(F)cn1.C46=O.N45 |
CHEMBL3194046 | COC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O | [C][O][C][=Branch1][C][=O][/C][=C][/S][/C][=Branch2][Ring1][Ring2][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O] | C3(=O)C=c1sc(=C(C#N)C4=O)n7c1=O.c16ccccc1.c17ccccc1.CO3.N45.C56 |
CHEMBL1333156 | CCC/C=C(\CCC)C(NS(=O)(=O)c1cccs1)c1ccc(C(=O)OC)cc1 | [C][C][C][/C][=C][Branch1][Ring2][\C][C][C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2] | S4(=O)(=O)c1cccs1.C=6(CCC)C37.c17ccc5cc1.CCCC=6.C25=O.N34.O2C |
CHEMBL1424464 | COc1ccc(-c2nnc(N(C)C(=O)c3ccno3)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][S][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1][S][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.c18nnc6s1.c17ccno1.N46C.C47=O.CO5 |
CHEMBL3251029 | CN(C)CC(O)C(c1ccc(F)cc1)c1ccc(F)cc1 | [C][N][Branch1][C][C][C][C][Branch1][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c13ccc(F)cc1.c14ccc(F)cc1.C2C(O)C34.CN2C |
CHEMBL5079785 | CS(=O)(=O)c1ccc(-n2ccc3cnc(Nc4cnn(CCCCCCC(=O)NO)c4)nc32)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][C][=N][N][Branch1][=N][C][C][C][C][C][C][C][=Branch1][C][=O][N][O][C][=Ring1][#C][N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C] | CS(=O)(=O)c1ccc8cc1.n18ccc2cnc5nc21.C7CCCCCC(=O)NO.c16cnn7c1.N56 |
CHEMBL167554 | CCc1ccc2c(c1)C(=O)c1ccc(NC(C)=O)cc1S2(=O)=O | [C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][S][Ring1][S][=Branch1][C][=O][=O] | c15ccc2c(c1)C(=O)c1ccc4cc1S2(=O)=O.C3(C)=O.CC5.N34 |
CHEMBL5282105 | O=C(O)c1c[nH]c2cc(N3CCN([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)CC3)c(F)cc2c1=O | [O][=C][Branch1][C][O][C][=C][NH1][C][=C][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][C][Ring1][P][=C][Branch1][C][F][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][N][=O] | c17c[nH]c2cc5c(F)cc2c1=O.C16OC8C(O)C(O)C1O.N15CCN6CC1.O=C7O.C8O |
CHEMBL3547832 | Cc1cccc(CNc2cc(C3CCCNC3)ccn2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=C][C][Branch1][=Branch2][C][C][C][C][N][C][Ring1][=Branch1][=C][C][=N][Ring1][N][=N][Ring2][Ring1][Ring2] | Cc1cccc6n1.c15cc7ccn1.C17CCCNC1.C46.N45 |
CHEMBL2297980 | O=C(Nc1ccc(OC(F)(F)F)cc1)OC1CN(C(c2ccccc2)c2ccccc2)C1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][O][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | c18ccc6cc1.c19ccccc1.c1%10ccccc1.O6C(F)(F)F.C15CN7C1.O=C34.C79%10.N48.O35 |
CHEMBL3937428 | NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2c1ccn2C1CCC(O)CC1 | [N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][O][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][N][=C][Ring1][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c15cccc2c1ccn28.c17nnc3nc14.C16CCCCC1N.C18CCC(O)CC1.NC7=O.N36.N45 |
CHEMBL1560271 | Cc1ccc(S(=O)(=O)NC(=NCC(=O)O)c2ccc(F)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][Branch2][=N][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | N3C(=NCC(=O)O)c1ccc(F)cc1.Cc1ccc(S3(=O)=O)cc1 |
CHEMBL5977235 | COc1cc(F)c2nc(N3CCC(N[C@H]4CCCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1 | [C][O][C][=C][C][Branch1][C][F][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][N][C@H1][C][C][C][O][C][Ring1][=Branch1][C][C][Ring1][=N][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Branch1][C][C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][#C] | c15cc(F)c2nc6c9c(C)c2c1.N16CCC7CC1.C18CCCOC1.c19nc(C)no1.CO5.N78 |
CHEMBL2142348 | CCCC1NC(=O)c2cccnc2-n2c1nc1ccc(Cl)cc1c2=O | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][Ring1][N][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O][=O] | CCCC1NC(=O)c2cccnc2-n2c1nc1ccc(Cl)cc1c2=O |
CHEMBL1375068 | COc1ccccc1NC(=O)c1cccc(NC(=O)c2ccco2)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | c15ccccc16.c19cccc7c1.c18ccco1.C39=O.C48=O.CO5.N36.N47 |
CHEMBL5486680 | O=C(c1sc2ccccc2c1Cl)N(Cc1cccnc1)C1CC1 | [O][=C][Branch1][#C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16sc2ccccc2c1Cl.c17cccnc1.O=C36.N345.C15CC1.C47 |
CHEMBL3650797 | CC1(C)Oc2ccc(C3=CCCCCC3)cc2C2(COC(N)=N2)C12COC2 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][C][=C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][Branch1][#Branch2][C][O][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][C][O][C][Ring1][Ring2] | CC1(C)Oc2ccc(C3=CCCCCC3)cc2C2(COC(N)=N2)C12COC2 |
CHEMBL3814247 | CC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](OC(=O)c4ccccc4)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C | [C][C][=C][C@@H1][C][=Branch1][C][=O][C@][Branch2][Ring1][P][C][=C][Branch1][C][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][#C][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][C@@H1][C@H1][Ring2][Ring1][#Branch2][C][Ring1][Ring1][Branch1][C][C]... | CC1=CC2C(=O)C3(C=C(C)C6C3(O)C1O)C(C)CC1C2C1(C)C.c17ccccc1.C57=O.O56 |
CHEMBL4574554 | Cc1cc(Nc2cc(N3CCC[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)ccn2)ccc1NC1CCN(C)CC1 | [C][C][=C][C][Branch2][Branch1][Ring1][N][C][=C][C][Branch2][Ring2][=Branch1][N][C][C][C][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][Ring2][Ring1][Branch1][=C][C][=N][Ring2][Ring1][O][=C][C][=C][Ring2][Ring2][C][N... | Cc1cc%10ccc1%12.c19cc%11ccn1.N1%11CCCC%14C1.c16ccc7cc1.C1%13CCN(C)CC1.O7C(F)(F)F.C5%14=O.N9%10.N58.C86.N%12%13 |
CHEMBL2140821 | O=C(NC1CCCC1)C(c1ccncc1)N(Cc1ccccc1F)C(=O)c1csnn1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1] | c19ccccc1F.c18ccncc1.O=C2C48.C16CCCC1.c17csnn1.N345.C37=O.N26.C59 |
CHEMBL1766758 | CC1(C)O[C@@H]2[C@H](O1)[C@H](n1c(SCc3cc4ccccc4oc3=O)nc3cncnc31)O[C@@H]2CO | [C][C][Branch1][C][C][O][C@@H1][C@H1][Branch1][Ring2][O][Ring1][=Branch1][C@H1][Branch2][Ring2][Ring1][N][C][Branch2][Ring1][C][S][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=N][C][=C][N][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1][O][C@@H1][Ring2][Ring1][N][C][O] | CC1(C)OC2C6OC8C2O1.c17cc2ccccc2oc1=O.n18c9nc2cncnc21.S59.C57.C6O |
CHEMBL1407225 | COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(CCC(=O)O)c(O)n1 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][Ring1][N] | c13cc(Cl)c(C)cc15.c17nnc6c(O)n1.C6CC(=O)O.C2(=O)C4.CO3.N25.S47 |
CHEMBL5557880 | Cc1ccc(Sc2nc3ccccc3[nH]2)cc1 | [C][C][=C][C][=C][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][S] | c14nc2ccccc2[nH]1.Cc1ccc5cc1.S45 |
CHEMBL4957935 | c1ccc(-c2ccc(CNc3cc([C@H]4CCCNC4)ncn3)s2)nc1 | [C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][Branch1][=Branch2][C@H1][C][C][C][N][C][Ring1][=Branch1][=N][C][=N][Ring1][N][S][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][=Branch2] | c16cc9ncn1.c1ccc8nc1.c18ccc7s1.C19CCCNC1.C57.N56 |
CHEMBL1782574 | CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)(C(C)C)C1 | [C][O][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][N][C@@H1][C][C][C@@][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][C][C][Ring1][#C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][=Branch2] | C15COCCC17.C18CCC9%11C1.N14CCN6CC1.c16nc%10cs1.C%10(F)(F)F.C49=O.C%11(C)C.CO5.N78 |
CHEMBL1880558 | COc1ccc(C(N)c2csc(NC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch1][C][N][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O] | c16ccc%10cc1.c18cccc%11c1.c19csc7n1.C%11(F)(F)F.C9%10N.C45=O.CO6.N47.N58 |
CHEMBL5889589 | O=C1NCCN(CC(F)(F)[C@H]2CC[C@H](O)CC2)c2c1oc1ccc(C(F)(F)F)cc21 | [O][=C][N][C][C][N][Branch2][Ring1][Ring2][C][C][Branch1][C][F][Branch1][C][F][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][Ring1][#Branch2] | O=C1NCCN3c2c1oc1ccc5cc21.C14CCC(O)CC1.C3C4(F)F.C5(F)(F)F |
CHEMBL1173148 | CCCN(C(=O)C(C)c1cccc(C(=O)c2ccccc2)c1)c1ccc2cc[nH]c2c1 | [C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2cc[nH]c2c1.c18cccc6c1.c17ccccc1.C3(=O)C8C.CCC4.N345.C67=O |
CHEMBL2022409 | C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)C[C@@H](N)[C@H]1O | [C][C@@H1][O][C@@H1][Branch2][Ring2][Ring1][O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][C@@H1][Branch1][C][N][C@H1][Ring2][Ring1][O][O] | c16cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O.CC1OC5CC(N)C1O.O45.C46 |
CHEMBL419142 | Fc1ccc(-c2cc(/C=C3\CN4CCC3CC4)on2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][=C][/C][=C][\C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][O][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | C1=5CN2CCC1CC2.Fc1ccc6cc1.c16cc(C=5)on1 |
CHEMBL1770405 | COC(=O)C1CCCN1CCOc1ccc(Cc2ccccc2)cc1 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c15ccc8cc1.C17CCCN16.c19ccccc1.C37=O.C6C4.CO3.O45.C89 |
CHEMBL1802790 | COc1ccc2c(Nc3ccc(/C(C)=N/OCCN(C)C)cc3)c3ccoc3nc2c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][/C][Branch1][C][C][=N][/O][C][C][N][Branch1][C][C][C][C][=C][Ring1][#C][=C][C][=C][O][C][Ring1][Branch1][=N][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N] | c15ccc2c7c3ccoc3nc2c1.c18ccc(C(C)=NO4)cc1.C4C6.N6(C)C.CO5.N78 |
CHEMBL2009840 | COC(=O)C(N)CCCC(N)C(=O)NC(C)C(=O)NC(CCC(=O)NCCNCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12)C(N)=O | [C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][... | c15c2ccccc2nc2cccc([N+](=O)[O-])c12.C3(=O)C(N)CCCC(N)C6=O.C%10(CCC8=O)C(N)=O.C9(C)C7=O.C%11C%12.C%13C4.CO3.N69.N7%10.N8%11.N%12%13.N45 |
CHEMBL1511352 | CC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccccc3)c(=O)c21 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Branch1][Branch1][N][C][C][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][P][Ring2][Ring1][#Branch2] | CC1(C)Cc2ccccc2-c2nc5n6c(=O)c21.c16ccccc1.C4CO.N45 |
CHEMBL1883642 | CCOc1cccc(C2C=C(c3ccc4c(c3)OCO4)NC(c3ccc(Cl)cc3)N2)c1O | [C][C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N][O] | C17C=C(c2ccc3c(c2)OCO3)NC8N1.c16cccc7c1O.c18ccc(Cl)cc1.CC5.O56 |
CHEMBL4514644 | CC(Oc1cccc(C#N)c1)C(=O)N1CCSCC1 | [C][C][Branch1][=C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1] | c14cccc(C#N)c1.N12CCSCC1.CC3C2=O.O34 |
CHEMBL1994529 | CC(C)c1cc(C(C)C)c(S(=O)(=O)N/N=C2\CC3CCC2(C)C3(C)C)c(C(C)C)c1 | [C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][/N][=C][\C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][O] | c14cc5c(S(=O)(=O)NN=C2CC3CCC2(C)C3(C)C)c6c1.CC4C.C5(C)C.C6(C)C |
CHEMBL1604515 | Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2nccs2)C1 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][=C] | Cc1n[nH]c(C)c1S4(=O)=O.N14CCCC6C1.c15nccs1.C36=O.N35 |
CHEMBL404166 | Cc1csc(CN/C(N)=N\C(=O)Cn2c(-c3ccccc3)ccc2C23CC4CC(CC(C4)C2)C3)n1 | [C][C][=C][S][C][Branch2][Branch1][C][C][N][/C][Branch1][C][N][=N][\C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=N][Ring2][Ring2][C] | C128CC3CC(CC(C3)C1)C2.N5C(N)=NC(=O)C6.n16c8ccc19.Cc1csc7n1.c19ccccc1.C57 |
CHEMBL3486630 | CCCc1cc(C(=O)N(C)Cc2cnc3ccccc3n2)n(C)n1 | [C][C][C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | c18cnc2ccccc2n1.c17cc6n(C)n1.CCC7.C46=O.N45C.C58 |
CHEMBL3353790 | c1ccc(-c2cc(-c3cccnc3)nc3c2COc2ccccc2-3)nc1 | [C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][=C][Ring2][Ring1][#Branch2] | c14cc5nc2c1COc1ccccc1-2.c1ccc4nc1.c15cccnc1 |
CHEMBL4217226 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | [C][C][C@H1][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][S][S][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O... | C13NC(=O)C4NC(=O)CCSSCCNC(=O)C5NC(=O)C6NC1=O.c17ccc(O)cc1.C6CC(N)=O.CCC3C.C5C(N)=O.C47 |
CHEMBL3426838 | N#Cc1cccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2/C=C\CCO)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][C][C][C][C@@H1][Branch1][=Branch1][C@H1][Ring1][#Branch2][Ring1][=Branch1][C@H1][Ring1][=N][/C][=C][\C][C][O][=C][Ring2][Ring1][O] | N15CC2CCCN3CCCC(C1C=6)C23.N#Cc1cccc(S5(=O)=O)c1.C=6CCO |
CHEMBL5852457 | Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1cnn(C(C)(C)C)c1 | [C][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=N][N][=N][N][Ring1][Branch1][C@H1][Branch1][C][C][C][O][=N][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2] | Cc1cc(F)c6cc1%10.c15cccc9n1.c19nnnn17.c1%10cnn8c1.C7(C)CO.C8(C)(C)C.C46=O.N45 |
CHEMBL3758628 | CC(CNCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12 | [C][C][Branch2][Ring1][Branch2][C][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1] | c17ccnc2cc(Cl)ccc12.C128CC3CC(CC(C3)C1)C2.CC4C5.N56.C68.N47 |
CHEMBL433969 | O=C1NCCn2cc(O)c(=O)cc21 | [O][=C][N][C][C][N][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Ring1][Branch2][Ring1][N] | O=C1NCCn2cc(O)c(=O)cc21 |
CHEMBL1606829 | O=C(CC(c1ccccc1)c1cc(Br)ccc1O)NCCN1CCOCC1 | [O][=C][Branch2][Ring1][=Branch2][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c16cc(Br)ccc1O.O=C2CC56.c15ccccc1.N14CCOCC1.C3C4.N23 |
CHEMBL5169419 | CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCNCC1 | [C][C][Branch1][C][C][Branch2][Branch1][#C][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring2][=Branch2][N][N][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][F][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branc... | n1%10nc%11c2c(N)ncnc21.c1%11ccc6cc1F.N15CCCC%10C1.C=9(C#N)C5=O.c17ccccc1.N18CCNCC1.CC8(C)C=9.O67 |
CHEMBL597989 | O=C1C(Nc2ccccc2)=CC(c2cccc([N+](=O)[O-])c2)N1c1ccccc1 | [O][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][N][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C(N3)=CC5N14.c15cccc([N+](=O)[O-])c1.c13ccccc1.c14ccccc1 |
CHEMBL5970242 | Cc1c(F)c([S+](C)[O-])c2[nH]ncc2c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)cn2c1 | [C][C][=C][Branch1][C][F][C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=N][C][C][=C][C][=N][C][Branch1][N][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][F][=C][N][Ring1][N][C][=Ring1][S] | Cc1c(F)c([S+](C)[O-])c2[nH]ncc2c17.c17ccc2nc5cn2c1.C16CC1F.C46=O.N45 |
CHEMBL5420064 | O=C1NC(=O)C2(N1)c1cc(Cl)ccc1-c1ccc(Cl)cc12 | [O][=C][N][C][=Branch1][C][=O][C][Branch1][Ring2][N][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][S] | O=C1NC(=O)C2(N1)c1cc(Cl)ccc1-c1ccc(Cl)cc12 |
CHEMBL4538046 | COc1cc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)O)c(OC)cc5c24)CCc2cc(OC)c(OC)cc2-3)ccc1O | [C][O][C][=C][C][Branch2][Branch1][S][C][=C][N][Branch2][Ring2][Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=N][C][Ring2][Ring1][Branch1][=Ring2][Ring1][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][... | c1%11c2n(c3c(=O)oc4cc7c8cc4c13)CCc1cc9c%10cc1-2.c16cc%11ccc1O.O7S(=O)(=O)O.CO6.O8C.O9C.O%10C |
CHEMBL5821409 | CCc1c(C#N)c(SC(C(N)=O)c2ccccc2)nc(N2CCCN(CCO)CC2)c1C#N | [C][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][#C][N][C][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][=N][C][#N] | c16c(C#N)c5nc8c1C#N.N15CCCN3CC1.c17ccccc1.C47C(N)=O.C3CO.CC6.S48 |
CHEMBL311374 | Cc1c2ccnc(C(=O)NCCCN(C)C)c2cc2c3cc(O)ccc3n(C)c12 | [C][C][=C][C][=C][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#C][=C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring2][Ring1][N][=Ring1][O] | Cc1c2ccnc7c2cc2c3cc(O)ccc3n(C)c12.C5CC6.C47=O.N6(C)C.N45 |
CHEMBL3903427 | O=C(CN1CCC(C(=O)c2ccc(OC3CCOCC3)cc2)CC1)NCc1nc2c(c(=O)[nH]1)COCC2 | [O][=C][Branch2][Ring2][Branch1][C][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1][N][C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][O][C][C][Ring1][=Branch2] | c1%11nc2c(c(=O)[nH]1)COCC2.N17CCC9CC1.c1%10ccc6cc1.C15CCOCC1.O=C4C7.C9%10=O.O56.N48.C8%11 |
CHEMBL1987343 | COc1ccccc1/C=N/NC(=S)NCc1ccco1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=N][/N][C][=Branch1][C][=S][N][C][C][=C][C][=C][O][Ring1][Branch1] | c12ccccc1C=NNC(=S)N3.c14ccco1.CO2.C34 |
CHEMBL5425551 | COc1cccc(Nc2cc(Nc3cccc(NS(=O)(=O)C4CC4)c3)ncn2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=C][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][=N][=N][C][=N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][O] | c15cccc9c1.c17cc8ncn1.c1%10cccc%11c1.S6(=O)(=O)C1CC1.CO5.N79.N8%10.N6%11 |
CHEMBL2000293 | COc1cc2c(cc1OC)[C@H]1C(COC(=O)c3ccccc3)CS/C(=N/c3ccccc3)N1CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C@H1][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][/C][=Branch1][#Branch2][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][#C] | c16cc2c(cc17)C1C9CSC(=Nc3ccccc3)N1CC2.c18ccccc1.C48=O.CO6.O7C.C59.O45 |
CHEMBL5941758 | Cc1cc(C)c(CNC(=O)c2cc(C3CCNCC3)nc3c2cnn3C(C)C)c(=O)[nH]1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][NH1][Ring2][Ring1][=C] | c16cc9nc2c1cnn27.Cc1cc(C)c8c(=O)[nH]1.C19CCNCC1.C46=O.C7(C)C.C58.N45 |
CHEMBL5981118 | CC(C)(OCc1cc(-c2cccc(OCC3CC3)c2)n(Cc2ccccc2Cl)n1)C(=O)O | [C][C][Branch1][C][C][Branch2][Ring2][O][O][C][C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Ring1][O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring2][Ring1][Branch2][C][=Branch1][C][=O][O] | c19cc%12n8n1.c1%12cccc7c1.c1%11ccccc1Cl.CC4(C)C(=O)O.C1%10CC1.O45.C59.O67.C6%10.C8%11 |
CHEMBL5923178 | CC(C)CN1CCC(C(=O)Nc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)CC1 | [C][C][Branch1][C][C][C][N][C][C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][S] | c18cc2cc%11ccc2cn1.N16CCC9CC1.c1%11cnn(C)c1%10.N17CCCCC1.CC(C)C6.C59=O.N58.C7%10 |
CHEMBL4238218 | COC(=O)CC[C@]1(C)[C@H]2C[C@@H](O)[C@@H]3[C@@H]([C@@]4(C)CCCC(C)(C)O4)CC[C@@]3(C)[C@]2(C)CC(=O)[C@H]1C(C)(C)O | [C][O][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C@H1][C][C@@H1][Branch1][C][O][C@@H1][C@@H1][Branch2][Ring1][C][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][C][C@@][Ring1][=C][Branch1][C][C][C@][Ring2][Ring1][Ring2][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][Ring2][Ring1][O]... | C16(C)C7C(=O)CC2(C)C1CC(O)C1C8CCC12C.C18(C)CCCC(C)(C)O1.C5(=O)CC6.C7(C)(C)O.CO5 |
CHEMBL4911788 | CCN(C(=O)c1cc[nH]c(=O)c1)[C@@H](Cc1ccc(F)cc1)C(C)C | [C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] | c15cc[nH]c(=O)c1.c16ccc(F)cc1.C4(C6)C(C)C.N234.C25=O.CC3 |
CHEMBL1741997 | c1cncc(CNCCN2CCNCC2)c1 | [C][=C][N][=C][C][Branch1][=N][C][N][C][C][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring1][S] | c1cncc6c1.N15CCNCC1.C4C5.C36.N34 |
CHEMBL5590915 | CCCCNc1nc2oc(C)c(C(=O)NNC(=O)c3cc4ccccc4oc3=O)c2c(=O)n1-c1ccccc1 | [C][C][C][C][N][C][=N][C][O][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][=Ring2][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc2oc(C)c7c2c(=O)n19.c18cc2ccccc2oc1=O.C7(=O)NNC8=O.c19ccccc1.CCCC5.N56 |
CHEMBL5836220 | C=CC(=O)N1CC(N2CCC[C@H]2Cn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1 | [C][=C][C][=Branch1][C][=O][N][C][C][Branch2][Branch1][=Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][=C][C][=C][N][=C][Branch1][Ring1][N][C][N][=C][Ring1][Branch2][Ring2][Ri... | n19c(=O)c%11cc2cnc7nc21.c1%11c(Cl)c5cc6c1Cl.N18CCCC1%10.N14CC8C1.C=CC4=O.C9%10.O5C.O6C.N7C |
CHEMBL5954194 | CC(=O)N[C@@H](C)CO[C@H]1C[C@H](COc2ncnc(NC(=O)c3ccccc3)c2Cl)C1 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][O][C@H1][C][C@H1][Branch2][Ring1][O][C][O][C][=N][C][=N][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][Cl][C][Ring2][Ring1][=Branch1] | c19ncnc%12c1Cl.c1%13ccccc1.C1%10CC5C1.C%11(C)C7.CC4=O.C6%13=O.N4%11.O7%10.C85.O89.N6%12 |
CHEMBL4069826 | CN1[C@@H]2c3[nH]c4ccccc4c3C[C@H]1[C@H](C#N)N1[C@@H](CNC(=O)c3cccs3)c3[nH]c4ccccc4c3C[C@@H]21 | [C][N][C@@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@H1][Ring1][=N][C@H1][Branch1][Ring1][C][#N][N][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@@H1][Ring2][Ring2][Branch1][Ring2][R... | CN1C2Cc3c([nH]c4ccccc34)C1C1Cc3c([nH]c4ccccc34)C(C6)N1C2C#N.c17cccs1.C57=O.N56 |
CHEMBL3450730 | CC(C)NC(=O)N1CCCCC1c1nnc2n1CCNC2 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C][N][C][Ring1][=Branch1] | c16nnc2n1CCNC2.N14CCCCC16.CC5C.C34=O.N35 |
CHEMBL4552362 | Cn1cc(-c2cc(S(=O)(=O)c3cnc(CN)s3)ccc2S(C)(=O)=O)cn1 | [C][N][C][=C][Branch2][Ring2][=Branch1][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring1][C][N][S][Ring1][#Branch1][=C][C][=C][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][Ring2][Ring1][=Branch2] | c15cc(S(=O)(=O)c2cnc4s2)ccc1S(C)(=O)=O.Cn1cc5cn1.C4N |
CHEMBL3139796 | CCC[n+]1ccc(N)cc1 | [C][C][C][N+1][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | CCC[n+]1ccc(N)cc1 |
CHEMBL4215255 | CCC1CCCC(COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 | [C][C][C][C][C][C][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][N][Ring2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | S7(=O)(=O)c1ccc(Cl)cc1.C19CCCC%10N17.N15CCC8CC1.N18CCCCC1.C45=O.CC9.C6%10.O46 |
CHEMBL433507 | CC(C)(NC(=O)CCc1ccc(OCC(=O)O)c(P(=O)(O)O)c1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 | [C][C][Branch1][C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][=C][Ring1][#C][C][=C][C][=C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O]... | c14ccc7c(P(=O)(O)O)c1.c1%12ccc8c%10c1.C1%11CCCCC1.C3(=O)CC4.CC9%12C.C5C(=O)O.C%10(N)=O.N39.O57.O68.C6%11 |
CHEMBL4107092 | Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCC[C@@H](O)C3)n2)n1 | [C][C][=C][N][=C][C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][=N][N][Ring1][#Branch1][C][=C][C][=C][C][Branch1][N][N][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1][=N][Ring1][=N][=N][Ring2][Ring1][N] | c16cc2c(cn1)cnn25.Cc1cncc6n1.c15cccc4n1.N14CCCC(O)C1 |
CHEMBL5907985 | Cc1ccc(OC(C)C)cc1N1C(=O)Nc2c(C(=O)N[C@@H]3CCCNC3)sc3nccc1c23 | [C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][C][Ring1][=Branch1][S][C][=N][C][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][C][Ring1][=Branch1] | Cc1ccc6cc1N1C(=O)Nc2c8sc3nccc1c23.C17CCCNC1.C5(C)C.C48=O.O56.N47 |
CHEMBL6029422 | C[C@@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)CCC(=O)O)C(=O)O | [C][C@@H1][Branch2][Ring2][Ring2][C][C@@H1][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | CC(CC(C3)C(=O)CCC(=O)O)C(=O)O.c13ccc4cc1.c14ccccc1 |
CHEMBL463635 | CO[C@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O | [C][O][C@H1][C][=C][Branch1][S][C][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][O][=Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][P][O] | COC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O |
CHEMBL1288884 | CC(=O)Nc1nnc(C(=O)c2ccc(C)cc2)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][=C] | c16ccc(C)cc1.c14nnc5s1.CC3=O.C56=O.N34 |
CHEMBL2059880 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 | [O][=C][Branch2][Ring2][=Branch2][N][C@H1][Branch1][#C][C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring... | n1%10c(=O)[nH]c2ccccc21.c19csc2ccccc12.N16CCC8CC1.N15CCC%10CC1.C7(C9)C6=O.N18CCCCC1.O=C45.N47 |
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