ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4943031 | CC(CNC(=O)NC(C)c1nc(C2CCCC2)no1)c1nccs1 | [C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=N][C][=C][S][Ring1][Branch1] | c18nc9no1.C19CCCC1.c17nccs1.CC7C5.C34=O.C68C.N35.N46 |
CHEMBL4943032 | CC(=O)N[C@@H](C)Cc1nc(-c2ccc(F)c(F)c2)nn1CCO | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][N][Ring1][=N][C][C][O] | c17ccc(F)c(F)c1.c16nc7nn15.C4(C)C6.CC3=O.C5CO.N34 |
CHEMBL4943033 | CS(=O)(=O)N1CCC[C@H]1C1CCCCC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | N12CCCC13.C13CCCCC1.CS2(=O)=O |
CHEMBL4943034 | COc1cccc([C@H]2CN(C(=O)CN3CCOCC3)[C@@H]3C4CCN(CC4)[C@H]23)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Ring2][Ring1][Ring2][Ring1][Branch2][=C][Ring2][Ring1][#Branch2] | C18CN5C2C3CCN(CC3)C12.c16cccc8c1.N17CCOCC1.C5(=O)C7.CO6 |
CHEMBL4943035 | CN(c1cccc(C(=O)NCCCN2CCOCC2)c1)S(C)(=O)=O | [C][N][Branch2][Ring1][N][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c17cccc8c1.N15CCOCC1.C4CC5.S6(C)(=O)=O.CN67.C38=O.N34 |
CHEMBL4943036 | COc1ccc(/C=C/c2nc(-c3ccc(N4CCOCC4)cc3)no2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][/C][=C][/C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][O][Ring1][P][C][=C][Ring2][Ring1][=Branch2] | c15ccc(C=7)cc1.C=7c1nc8no1.c18ccc6cc1.N16CCOCC1.CO5 |
CHEMBL4943037 | C1=CCC2CN(c3ncnc4[nH]ncc34)CC2C1 | [C][=C][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][=C][C][Ring2][Ring1][C] | C1=CCC2CN5CC2C1.c15ncnc2[nH]ncc12 |
CHEMBL4943038 | C[C@@H]1C[C@H](O)CN(C(=O)Nc2ccccc2C(=O)N2CCCCC2)C1 | [C][C@@H1][C][C@H1][Branch1][C][O][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] | CC1CC(O)CN3C1.c16ccccc17.N15CCCCC1.C34=O.C57=O.N46 |
CHEMBL4943039 | CCC(NC(=O)N[C@@H]1C[C@H]1c1cccc(F)c1)c1c(C)noc1C | [C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c17cccc(F)c1.c16c(C)noc1C.CCC46.C15CC17.C23=O.N24.N35 |
CHEMBL1310517 | OCCN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1 | [O][C][C][N][C][C][N][Branch2][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][P][C][C][Ring2][Ring1][#Branch1] | c15nc6c2cc(Cl)ccc2n1.N14CCN5CC1.c16ccccc1.OCC4 |
CHEMBL1306462 | N#Cc1c(C(F)(F)F)cc(O)n2c1nc1ccccc12 | [N][#C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][C][O][N][C][Ring1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N#Cc1c3cc(O)n2c1nc1ccccc12.C3(F)(F)F |
CHEMBL1306463 | COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c15ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1.C45=O.CO4 |
CHEMBL1306464 | CCOc1ccc(CCNC(=O)c2ccc(C[S+]([O-])Cc3ccc(Cl)cc3)o2)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][S+1][Branch1][C][O-1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][S][C][=C][Ring2][Ring1][O][O][C][C] | c18ccc%13cc19.c15ccc(Cl)cc1.c1%11ccc%12o1.C%12[S+]([O-])C5.C%13C%10.C4%11=O.CC6.O68.N4%10.O79.C7C |
CHEMBL4943108 | C[C@H](Nc1ccc(Cl)cc1Cl)C(=O)NCCC(=O)N(C)C | [C][C@H1][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c16ccc(Cl)cc1Cl.CC4C2=O.C5CC3=O.N3(C)C.N46.N25 |
CHEMBL4943109 | O=C(C1=CCCCC1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1 | [O][=C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][N][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][C][Ring1][#C][C][C@H1][C][C][C][O][Ring1][Branch1] | C17Cc2ccccc2C1.O=C4C1=CCCCC1.C19CCN7CC1.C18CCCO1.N456.C59.C68 |
CHEMBL4943110 | COC(=O)N1CCN(C(=O)C2CCCC2)CC1 | [C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N] | N14CCN5CC1.C16CCCC1.C34=O.C56=O.CO3 |
CHEMBL1306466 | O=C(Nc1nnc(SCc2cccnc2)s1)C1CC(=O)N(c2ccccc2)C1 | [O][=C][Branch2][Ring1][Branch1][N][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=N][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | C16CC(=O)N8C1.c15nnc9s1.c17cccnc1.c18ccccc1.O=C36.N35.S49.C47 |
CHEMBL1306468 | CC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][N] | N15CCc2cc(S(=O)(=O)CCC6=O)ccc21.N16CCN7CC1.c17ccccn1.CC5=O |
CHEMBL4943168 | C[C@@]1(C(=O)NCc2ccccc2)CCC(=O)N1CCc1cccs1 | [C][C@@][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][S][C][C][C][=C][C][=C][S][Ring1][Branch1] | CC15CCC(=O)N16.c18ccccc1.c17cccs1.C35=O.C6C7.N34.C48 |
CHEMBL4943169 | COCCN1CC[C@H](CN(C)C(=O)CC(=O)Nc2cccc(C)c2)C1 | [C][O][C][C][N][C][C][C@H1][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] | c18cccc(C)c1.N16CCC9C1.C3(=O)CC4=O.C5C6.N37C.CO5.C79.N48 |
CHEMBL4943170 | Cn1cc(S(=O)(=O)N[C@H]2CCN(CC3CCCC3)C2)cn1 | [C][N][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][O][C][=N][Ring2][Ring1][Ring2] | Cn1cc(S5(=O)=O)cn1.C16CCN4C1.C17CCCC1.N56.C47 |
CHEMBL4943171 | CC(=O)Nc1ccc2nc(N(C(=O)c3cc(Cl)ccc3Cl)C(=O)c3cc(Cl)ccc3Cl)sc2c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch2][Ring2][Ring2][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][S][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C] | c18ccc2nc7sc2c1.c19cc(Cl)ccc1Cl.c1%10cc(Cl)ccc1Cl.CC4=O.N567.C59=O.C6%10=O.N48 |
CHEMBL4943172 | CCC[C@H]1CN(C(=O)Cc2ccc(O)c(Cl)c2)C[C@@H]1NC(C)=O | [C][C][C][C@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C@@H1][Ring1][S][N][C][Branch1][C][C][=O] | c17ccc(O)c(Cl)c1.C16CN3CC15.C3(=O)C7.CCC6.C4(C)=O.N45 |
CHEMBL4943173 | O=C(c1ccc(O)cc1)N1CCN(Cc2ccccn2)[C@@H]2CS(=O)(=O)C[C@@H]21 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][Ring2][Ring1][C] | N13CCN4C2CS(=O)(=O)CC21.c15ccc(O)cc1.c16ccccn1.O=C35.C46 |
CHEMBL4943174 | CC(C)CCN1CCC(N(Cc2cccnc2)C2CCOCC2)CC1 | [C][C][Branch1][C][C][C][C][N][C][C][C][Branch2][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | N13CCC5CC1.c17cccnc1.C16CCOCC1.CC(C)CC3.N456.C47 |
CHEMBL1306596 | CN(C(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C1CCS(=O)(=O)C1 | [C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][=N][=C][Ring1][P][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | c16ccc2c8cc(=O)oc2c1.C17CCS(=O)(=O)C1.c18ccccc1.C4(=O)C5.CN47.O56 |
CHEMBL522059 | Cc1ccc2c(c1)CCC2NC(=O)C(=O)c1c[nH]c2ccccc12 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | Cc1ccc2c(c1)CCC2N3.c14c[nH]c2ccccc12.C3(=O)C4=O |
CHEMBL522152 | CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O | [C][N][C][=Branch1][C][=O][C@H1][S][C@@H1][Branch2][Ring1][=C][N][C][=N][C][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][N][=C][N][=C][Ring1][#C][Ring2][Ring1][C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch2][O] | n1%10cnc2c7ncnc21.C18SC%10C(O)C1O.c19cccc(I)c1.C58=O.CN5.N67.C69 |
CHEMBL525259 | O=C(/C=C/C=C\CC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 | [O][=C][Branch2][Ring1][Branch2][/C][=C][/C][=C][\C][C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | C=6c1ccc2c(c1)OCO2.N13CCCCC1.C=5CCC=6.O=C3C=4.C=4C=5 |
CHEMBL525462 | COc1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)nc(NCCCc3ccccc3)c2c1 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P] | c17ccc2nc9nc%10c2c1.N19CCN5CC1.c1%11ccccc1.C6(C)(C)C.C8CC%11.C45=O.CO7.O46.N8%10 |
CHEMBL1310488 | Cc1cccc2c1N(CCOc1ccccc1)C(=O)C2=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][#C][=O] | Cc1cccc2c1N(CC3)C(=O)C2=O.c14ccccc1.O34 |
CHEMBL1310489 | CC(=O)N1CCN(c2ccc(NC(=O)c3ccco3)cc2Cl)CC1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][Cl][C][C][Ring2][Ring1][Branch1] | c16ccc7cc1Cl.N14CCN6CC1.c18ccco1.CC4=O.C58=O.N57 |
CHEMBL1310491 | CCCSc1nnc(NC(=O)Nc2ccccc2OC)s1 | [C][C][C][S][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][S][Ring1][P] | c18ccccc15.c19nnc7s1.CCC6.C34=O.S69.N37.N48.O5C |
CHEMBL1310492 | CCCCn1c(=O)c2ccccc2n2c(S)nnc12 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][S][=N][N][=C][Ring1][#C][Ring1][=Branch1] | n13c(=O)c2ccccc2n2c(S)nnc12.CCCC3 |
CHEMBL4943324 | C=CCN(CC=C)S(=O)(=O)c1ccc(S(=O)(=O)NC)cc1 | [C][=C][C][N][Branch1][Ring2][C][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][O] | S4(=O)(=O)c1ccc(S5(=O)=O)cc1.C=CC2.N234.C3C=C.N5C |
CHEMBL4943325 | CC1(C)C(=O)Nc2ccc(C(=O)N[C@H]3CCCn4ncnc43)cc21 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][C][N][N][=C][N][=C][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][C][Ring2][Ring1][#Branch1] | CC1(C)C(=O)Nc2ccc6cc21.N5C1CCCn2ncnc21.C56=O |
CHEMBL4943326 | Cc1cccc(CN(Cc2ccccn2)C(=O)c2cnsn2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][S][N][=Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cccc8c1.c17ccccn1.c16cnsn1.N345.C36=O.C48.C57 |
CHEMBL4943327 | O=C(CN1C(c2ccc(Cl)cc2)=C[C@@H](c2ccccc2)n2nnnc21)Nc1ccccc1 | [O][=C][Branch2][Ring2][#Branch1][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][Branch1][Ring2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14C(c2ccc(Cl)cc2)=CC(c2ccccc2)n2nnnc21.c15ccccc1.O=C3C4.N35 |
CHEMBL4943328 | Cn1cc(-c2cc3n(n2)CCC(=O)N3CC(=O)NCc2ccccc2Cl)c2ccccc21 | [C][N][C][=C][Branch2][Ring2][Ring1][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C] | c17cc2n(n1)CCC(=O)N2CC4=O.Cn1cc7c2ccccc21.c16ccccc1Cl.N45.C56 |
CHEMBL4943329 | Fc1ccc(CN2CC[C@H](n3cc(COCc4ccccc4)nn3)C2)c(F)c1 | [F][C][=C][C][=C][Branch2][Ring1][P][C][N][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][=C][C][Ring2][Ring1][Ring1][C][Branch1][C][F][=C][Ring2][Ring1][O] | Fc1ccc9c(F)c1.N17CCC%11C1.n1%11cc8nn1.c1%10ccccc1.C79.C58.O56.C6%10 |
CHEMBL4943330 | COc1ccc(-c2cc(-c3ccccn3)nc(N)c2C#N)cc1C | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][C][N][=C][Ring1][=N][C][#N][C][=C][Ring2][Ring1][Branch1][C] | c16cc5nc(N)c1C#N.c14ccc6cc1C.c15ccccn1.CO4 |
CHEMBL1310501 | Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3ccncc3)c2=N)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=Ring1][N][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=N][C][=C][Ring2][Ring1][P] | Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n5c2=N)cc1.c16ccncc1.C56 |
CHEMBL1310502 | COc1cc(SC)ccc1C(=O)OC1CCOC1=O | [C][O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][=O] | c14cc6ccc15.C13CCOC1=O.C25=O.CO4.S6C.O23 |
CHEMBL1310503 | C1=CC2CCC1ON2c1ccccc1 | [C][=C][C][C][C][C][Ring1][=Branch1][O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C1=CC2CCC1ON2c1ccccc1 |
CHEMBL1310504 | Oc1c(Br)cc(Br)cc1CN1CCN(Cc2ccccc2)CC1 | [O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | Oc1c5cc(Br)cc1Br.N13CCN4CC1.c16ccccc1.C35.C46 |
CHEMBL4943382 | O=C(NC1CCCCC1)N1CC[C@H](c2nc(CCOCC3CC3)no2)C1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C@H1][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][=N][O][Ring1][N][C][Ring1][P] | C18CCCCC1.N15CCC%11C1.c1%11nc9no1.O=C45.C9C6.C1%10CC1.N48.O67.C7%10 |
CHEMBL4943383 | Cc1c(C(=O)Nc2cc(F)ccc2OC(F)F)cnn1-c1ccncc1 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][C][=N][N][Ring2][Ring1][Ring1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15cc(F)ccc14.Cc1c6cnn17.c17ccncc1.O4C(F)F.C36=O.N35 |
CHEMBL4943384 | O=C(NC1CCCCCCC1)c1cc(S(=O)(=O)N2CCCC2)c[nH]1 | [O][=C][Branch1][N][N][C][C][C][C][C][C][C][C][Ring1][Branch2][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][NH1][Ring1][=N] | c16cc(S4(=O)=O)c[nH]1.C15CCCCCCC1.N14CCCC1.O=C36.N35 |
CHEMBL1310734 | COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C1OC2[C@@H](C)[C@H]1C | [C][O][C][=C][C][=C][Branch1][O][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C][O][C][Ring2][Ring1][=Branch1][C@@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C] | c14cc2c(c5c16)-c1c(cc3c(c17)OCO3)C1OC2C(C)C1C.CO4.O5C.O6C.O7C |
CHEMBL1306621 | Cc1cc(C)n(C(C)CC(=O)Nc2ccc3c(c2)OCCO3)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=Ring2][Ring1][=Branch1] | c15ccc2c(c1)OCCO2.Cc1cc(C)n6n1.C6(C)CC4=O.N45 |
CHEMBL1306476 | Cc1ccc(-c2csc(NC(=O)c3ccc(F)cc3)c2C(=O)O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][#C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8cc1.c18csc5c17.c16ccc(F)cc1.C46=O.C7(=O)O.N45 |
CHEMBL4943457 | Cn1ncnc1-c1ccc(CCC(C)(C)O)cc1 | [C][N][N][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][N] | c13ccc2cc1.Cn1ncnc13.C2CC(C)(C)O |
CHEMBL4943458 | N#Cc1cnn(C(=O)COc2ccc(-c3ccccc3)cc2Cl)c1N | [N][#C][C][C][=N][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Cl][C][=Ring2][Ring1][=Branch1][N] | N#Cc1cnn(C(=O)C4)c1N.c15ccc6cc1Cl.c16ccccc1.O45 |
CHEMBL4943459 | Cn1c(CCNC(=O)[C@@H]2COCCN2)nc2ccc(F)cc21 | [C][N][C][Branch1][S][C][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1] | Cn1c6nc2ccc(F)cc21.C15COCCN1.C6C4.C35=O.N34 |
CHEMBL4943460 | Cc1ccccc1-c1nnc2c3ccc(Cl)cc3nc(N3CCN(C(=O)C(C)C)[C@@H](C)C3)n12 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][N][N][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1] | c16nnc2c3ccc(Cl)cc3nc5n12.N15CCN4C(C)C1.Cc1ccccc16.C4(=O)C(C)C |
CHEMBL1306604 | Cn1c(=O)c2c(ncn2CC(O)CNc2ccc(F)cc2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][Branch1][C][O][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)c2c(ncn25)n(C)c1=O.c14ccc(F)cc1.C5C(O)C3.N34 |
CHEMBL1306607 | CCn1cc(C(=O)OCc2cccc(Br)c2)c(=O)c2ccc(C)nc21 | [C][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring2][Ring1][#Branch1] | n16cc5c(=O)c2ccc(C)nc21.c17cccc(Br)c1.C35=O.CC6.O34.C47 |
CHEMBL4943538 | C[C@@H]1CN(c2ccnc(C3CC3)n2)C[C@H](C)N1CCO | [C][C@@H1][C][N][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][=Branch2][C][C@H1][Branch1][C][C][N][Ring1][S][C][C][O] | CC1CN5CC(C)N14.c15ccnc6n1.C16CC1.C4CO |
CHEMBL4943539 | O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)Cc1ccccn1 | [O][=C][C][C@H1][C][C][C@@H1][Branch1][Branch1][C][N][Ring1][Branch2][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=C1CC2CCC(CN1)N23.c14ccccn1.C3(=O)C4 |
CHEMBL4943540 | N#Cc1nccn1CC(=O)[C@H]1CCCOC1 | [N][#C][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][C@H1][C][C][C][O][C][Ring1][=Branch1] | N#Cc1nccn13.C12CCCOC1.C3C2=O |
CHEMBL4943541 | CC(C)CCC1=NC2(CCN([C@@H](C)CN3CCCCCC3)CC2)C(=O)N1 | [C][C][Branch1][C][C][C][C][C][=N][C][Branch2][Ring1][Branch2][C][C][N][Branch1][#C][C@@H1][Branch1][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1] | CC(C)CCC1=NC2(CCN4CC2)C(=O)N1.N15CCCCCC1.C4(C)C5 |
CHEMBL4943542 | Cn1cc2c(NCc3cccc(COC4CCOCC4)c3)ncnc2n1 | [C][N][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][C][Branch1][O][C][O][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][=N][C][=N][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2] | Cn1cc2c8ncnc2n1.c19cccc%10c1.C16CCOCC1.N78.C79.C5%10.O56 |
CHEMBL1306609 | Cc1cc2cc(CN=C(S)NC3CCCCC3)ccc2[nH]1 | [C][C][=C][C][=C][C][Branch1][S][C][N][=C][Branch1][C][S][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][P][NH1][Ring2][Ring1][Ring2] | Cc1cc2cc5ccc2[nH]1.C5N=C(S)N4.C14CCCCC1 |
CHEMBL1308125 | CN(C)c1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | C=5c1ccc(Br)cc1.c13ccc4cc1.C4(=O)C=5.CN3C |
CHEMBL1876765 | COc1ccccc1NC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n18cnc2c1c(=O)n(C)c(=O)n2C.c16ccccc17.C4(=O)C5.C3(=O)C8.CO6.N47.O35 |
CHEMBL4943632 | CCOC(=O)c1nnc(-c2ccccc2)nc1C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=Branch1][C][=O][O][C][C] | c17nnc9nc18.c19ccccc1.C37=O.C48=O.CC5.O35.O46.C6C |
CHEMBL1367906 | COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][C@@H1][C][N][C][=Branch1][#Branch1][=N][C][C@@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] | C18CN2C(=NCC2C)N16.c15ccc%10cc1.C19CCCCC1.C4(=O)CC9.C6C7C.CO5.C8%10.N47 |
CHEMBL1367907 | CCCCC1=CC2=C(c3ccco3)C(=O)C(C)(OC(=O)c3ccc(OC)cc3)C(=O)C2=CN1CCCOC(C)C | [C][C][C][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2][=C][N][Ring2][Ring1][=N][C][C][C][O][C][Branch1][C][C][C... | CCCCC1=CC2=C(c3ccco3)C(=O)C5(C)C(=O)C2=CN19.c1%10ccc8cc1.C9CC6.C4%10=O.C7(C)C.O45.O8C.O67 |
CHEMBL1367908 | Cc1ccsc1C1NC(=O)c2c(sc3c2CCCC3)N1 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][N][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][Ring1][=C] | C14NC(=O)c2c(sc3c2CCCC3)N1.Cc1ccsc14 |
CHEMBL1367909 | COc1ccccc1NC(=O)CSC(N)=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][C][N][=O] | c13ccccc15.C2(=O)C4.S4C(N)=O.CO3.N25 |
CHEMBL1369816 | O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)NCCc1ccccc1F | [O][=C][Branch2][Ring1][S][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][Ring1][S][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17cccc8c1.c19ccccc1F.c15nnc6o1.O=C3CC5.C8(F)(F)F.C4C9.C67.N34 |
CHEMBL1369817 | CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O | [C][C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][C][=C][Ring1][=Branch2][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][O] | c16c(C#N)c(N)nc2c1CCCC2.c15cc6ccc1O.CC4.O45 |
CHEMBL1369818 | Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)N1CCC2(CC1)OCCO2 | [C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | Cc1nc2c6c(C)nn2c(C)c15.N14CCC2(CC1)OCCO2.c16ccc(F)cc1.C5CC4=O |
CHEMBL1369819 | CCOC(=O)C1OC1c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.C14OC15.C24=O.CC3.O23 |
CHEMBL4943757 | Nc1cc(Cl)ccc1OC[C@H]1CCCCO1 | [N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1] | Nc1cc(Cl)ccc13.C14CCCCO1.O23.C24 |
CHEMBL4943758 | O=S(=O)(NC1CC1c1ccc(F)cc1)N1CCc2ccccc2C1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | O=S(=O)(N3)N1CCc2ccccc2C1.c14ccc(F)cc1.C13CC14 |
CHEMBL4943759 | O=C(Cn1nc2c3ccc(F)cc3ncn2c1=O)Nc1ccc(F)c(Cl)c1 | [O][=C][Branch2][Ring1][=Branch2][C][N][N][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][N][Ring1][O][C][Ring1][=C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | n16nc2c3ccc(F)cc3ncn2c1=O.c15ccc(F)c(Cl)c1.O=C4C6.N45 |
CHEMBL4943760 | O=C(NCC1(c2ccccc2Cl)CCOCC1)[C@H]1C[C@H](F)CN1 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][O][C][C][Ring1][=N][C@H1][C][C@H1][Branch1][C][F][C][N][Ring1][=Branch1] | C167CCOCC1.c17ccccc1Cl.C15CC(F)CN1.O=C35.N34.C46 |
CHEMBL4943761 | COC(=O)c1[nH]c(C)c(CN(C)C(=O)c2c(F)cccc2Cl)c1C | [C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring2][Ring1][Ring1][C] | c16[nH]c(C)c8c1C.c17c(F)cccc1Cl.C36=O.N45C.C47=O.CO3.C58 |
CHEMBL4943763 | COC[C@@]1(C)CCN(C(=O)CCc2cncs2)C1 | [C][O][C][C@@][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][N][=C][S][Ring1][Branch1][C][Ring1][#C] | C16(C)CCN3C1.C3(=O)CC5.c15cncs1.CO4.C46 |
CHEMBL4943764 | COCCN(Cc1ccc(OC)c(OC)c1)CC1CCN(Cc2ccccc2OC)CC1 | [C][O][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][C][C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][#C] | c14ccc6c7c1.C1%13CCN%12CC1.c15ccccc18.C3C9.N9%10%11.CO3.C%104.O6C.O7C.C%11%13.C%125.O8C |
CHEMBL1369820 | Cc1ccc(C(=O)Nc2nc3nc(-c4ccccc4)cc(O)n3n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][N][Ring1][=N][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch2] | c16nc2nc8cc(O)n2n1.Cc1ccc7cc1.c18ccccc1.C57=O.N56 |
CHEMBL1369822 | COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4cc(C)n(C)n4)c3C[C@H]2CN1C(=O)c1ccccc1 | [C][O][C][=Branch1][C][=O][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][N][Branch1][#C][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C][=Ring2][Ring1][C][C][C@H1][Ring2][Ring1][Branch1][C][N][Ring2][Rin... | C19%13C2c3cc%10n%12c3CC2CN18.c1%14cc(C)n(C)n1.c16ccccc1.c1%11ccccc1.C59=O.C7%10=O.N7(C)C.C8%11=O.CO5.C%136.C%12%14 |
CHEMBL1369823 | CCC1Oc2ccccc2N(CC(=O)NCc2ccco2)C1=O | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Ring2][=O] | C15Oc2ccccc2N(CC3=O)C1=O.c16ccco1.CC5.N34.C46 |
CHEMBL1370956 | CCN(CC)CCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)Nc1ccc(F)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][=C][Ring1][N][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14cc2cc6ccc2nc1O.c1%12ccc(F)cc1.C9CC%10.N789.N3%10%11.C35=O.CC7.C8C.C%114.O6C.N5%12 |
CHEMBL4943854 | COC(=O)[C@H]1CC[C@@H](Nc2ccc(C#N)cc2F)C1 | [C][O][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][#C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][Ring1][#C] | c14ccc(C#N)cc1F.C16CCC5C1.C36=O.CO3.N45 |
CHEMBL4943855 | O=C(NCCc1cnn(-c2ccccc2)c1)c1cncc(Br)c1 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cncc(Br)c1.c16cnn7c1.c17ccccc1.O=C35.C4C6.N34 |
CHEMBL4943856 | CC(C)Oc1cc(-c2ccc(C(=O)N[C@@H](C)Cn3cccn3)cc2)nc(N)n1 | [C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][P][=N][C][Branch1][C][N][=N][Ring2][Ring1][Branch2] | c16cc%10nc(N)n1.c1%10ccc8cc1.n19cccn1.C7(C)C9.CC5C.C48=O.O56.N47 |
CHEMBL4943857 | O=C(CCc1cc2ccccc2o1)Nc1nnc[nH]1 | [O][=C][Branch1][S][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][=N][N][=C][NH1][Ring1][Branch1] | c15cc2ccccc2o1.O=C3CC5.c14nnc[nH]1.N34 |
CHEMBL4943859 | COCc1cc(C(=O)NCC2(c3c(F)cccc3F)CCC2)no1 | [C][O][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][N][=N][O][Ring2][Ring1][Branch1] | c1%10c(F)cccc1F.c18cc7no1.C19%10CCC1.C47=O.CO5.C58.N46.C69 |
CHEMBL1370957 | c1ccc2sc(N3CCN(Cc4nnnn4CC4CCCO4)CC3)nc2c1 | [C][=C][C][=C][S][C][Branch2][Ring1][N][N][C][C][N][Branch1][P][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring2][Ring1][C][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] | c1ccc2sc6nc2c1.N16CCN5CC1.c19nnnn17.C18CCCO1.C59.C78 |
CHEMBL1370958 | COC(=O)c1cnc(Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2] | c16cnc4c([N+](=O)[O-])c1.c15cccc7c1.C7(F)(F)F.C36=O.CO3.N45 |
CHEMBL1370959 | CC(=O)Nc1ccc(NC(=O)C2C3CCC(C3)C2C(=O)O)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring1] | C18C2CCC(C2)C19.c16ccc7cc1.CC4=O.C58=O.C9(=O)O.N46.N57 |
CHEMBL1370960 | Nc1nc(N)c2nn(-c3ccc(C(=O)O)cc3)nc2n1 | [N][C][N][=C][Branch1][C][N][C][=N][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][N][=C][Ring1][=C][N][=Ring2][Ring1][Ring1] | Nc1nc(N)c2nn5nc2n1.c15ccc4cc1.C4(=O)O |
CHEMBL4943981 | COCCCC(=O)Nc1cc2c(=O)[nH]cnc2cc1F | [C][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][C][=Branch1][C][=O][NH1][C][=N][C][=Ring1][#Branch1][C][=C][Ring1][O][F] | c15cc2c(=O)[nH]cnc2cc1F.C4CCC3=O.CO4.N35 |
CHEMBL4943983 | COC[C@@]12CN(C(C)=O)CC[C@@H]1CN(S(=O)(=O)c1cc(OC)ccc1OC)C2 | [C][O][C][C@@][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C@@H1][Ring1][=Branch2][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][=Branch2] | C128CN3CCC1CN7C2.S7(=O)(=O)c1cc5ccc16.C3(C)=O.CO4.C48.O5C.O6C |
CHEMBL1370962 | CCN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O | [C][C][N][C][=Branch1][C][=O][C][C][Branch1][#C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][S][=O] | N14C(=O)CC5C1=O.c16ccccc13.C3(=O)O.CC4.S56 |
CHEMBL1370963 | CCCC1CC(CCc2ccccc2)OS(=O)(=O)N1 | [C][C][C][C][C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][S] | C13CC4OS(=O)(=O)N1.c15ccccc1.CCC3.C4C5 |
CHEMBL1370964 | CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)NC1CCCC1 | [C][C][N][C][Branch1][#C][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][N][=C][Ring1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | n19c%10nnc1%11.c15cccc6c1.C18CCCC1.C7C3=O.CC9.C4%10.O45.O6C.S7%11.N38 |
CHEMBL1365805 | O=C(CCCc1nc(-c2ccccc2Cl)no1)N1CCOCC1 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][O][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | c15ccccc1Cl.O=C3CCC4.c14nc5no1.N13CCOCC1 |
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