ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4941890 | Cc1ccccc1CNC(=O)c1ccc(N2CCOc3ccccc32)s1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][Ring1][#C] | N16CCOc2ccccc21.Cc1ccccc18.c17ccc6s1.C47=O.C58.N45 |
CHEMBL4941891 | O=C(NC1CCOCC1)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1 | [O][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)n6c(=O)n28.C14CCOCC1.C18CCCCC1.O=C35.C17CC1.N34.C67 |
CHEMBL4941892 | CC(=O)Nc1cccc(C(=O)N(c2ccc(C)cc2)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][P][=C][Ring2][Ring1][P] | c1%10c(C)cccc1C.c18cccc%12c1.c19ccc(C)cc1.C17%11CCCCC1.CC4=O.C5%12=O.N579.C6%11=O.N48.N6%10 |
CHEMBL1370899 | Cc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2][Cl] | N14C(=O)C(Cl)=C(N2CCOCC2)C1=O.Cc1ccc4cc1Cl |
CHEMBL1370900 | CCOC(=O)N1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][C][C][Ring2][Ring1][Branch1] | N18C(=O)c2ccccc2S1(=O)=O.N15CCN6CC1.C6(=O)C8.C45=O.CC7.O47 |
CHEMBL1370901 | CC1CCN(CCC(=O)N2CCCc3c2c(=O)oc2ccc(O)cc32)CC1 | [C][C][C][C][N][Branch2][Ring1][P][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][N][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2] | N14CCCc2c1c(=O)oc1ccc(O)cc21.CC1CCN5CC1.C5CC4=O |
CHEMBL1364432 | Oc1ccccc1-c1cc(-c2cccc(F)c2)[nH]n1 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][N][=Ring1][N] | Oc1ccccc13.c14cccc(F)c1.c13cc4[nH]n1 |
CHEMBL4941957 | CC1(C)[C@@H]2CCC13CS(=O)(=O)N(CCOCC(F)(F)F)[C@H]3C2 | [C][C][Branch1][C][C][C@@H1][C][C][C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C@H1][Ring1][#C][C][Ring2][Ring1][Ring1] | CC1(C)C2CCC13CS(=O)(=O)N6C3C2.C5C(F)(F)F.C6C4.O45 |
CHEMBL1364433 | O=C(NC1CC2CCCC(C1)N2S(=O)(=O)c1ccccc1)C1CCCCC1 | [O][=C][Branch2][Ring1][S][N][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | C15CC2CCCC(C1)N24.S4(=O)(=O)c1ccccc1.C16CCCCC1.O=C36.N35 |
CHEMBL1364554 | CCn1cc(C(=O)NCc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 | [C][C][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][#C] | n18cc7c(=O)c2cc(S6(=O)=O)ccc21.N16CCCCCC1.c19ccccc1.C47=O.CC8.N45.C59 |
CHEMBL1364555 | CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(c1ccccc1)c1ccccc1)C(C)C | [C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | C6(C3=O)C(C)C.c19ccccc1.c1%10ccccc1.C5(C)C2=O.C7(C)C4=O.C89%10.CN5.N26.N37.N48 |
CHEMBL4942021 | COC(=O)c1cc(N)cc(Cl)c1F | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][F] | c13cc(N)cc(Cl)c1F.C23=O.CO2 |
CHEMBL4942022 | O=C(CCn1cccn1)N1CCN(Cc2ccc(Cl)s2)CC1 | [O][=C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring1][=N] | N13CCN4CC1.c16ccc(Cl)s1.O=C3CC5.n15cccn1.C46 |
CHEMBL4942023 | Cc1cscc1NC(=O)N1C2CCC1COC2 | [C][C][=C][S][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][Ring1][#Branch1] | N14C2CCC1COC2.Cc1cscc15.C34=O.N35 |
CHEMBL4942024 | CC(C)(C)OC(=O)N1CCC(CC(=O)N2CC[C@H](OCC3CC3)C2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | N15CCC%10CC1.N16CCC9C1.CC7(C)C.C%10C6=O.C45=O.C1%11CC1.O47.O89.C8%11 |
CHEMBL1364556 | COc1ccc(OC)c(NC(=O)CN(C)CCOc2ccc(Br)cc2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch2] | c15ccc6c%10c1.c17ccc(Br)cc1.C3(=O)C8.N89C.C9C4.CO5.O6C.N3%10.O47 |
CHEMBL1364557 | Cc1cc(C)c(C#N)c(SCC(=O)OC2CCCCC2)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch1][S][S][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc(C)c(C#N)c6n1.C14CCCCC1.C5C3=O.S56.O34 |
CHEMBL1364558 | COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][P] | c17ccc%11cc1.c1%12nnc5n1%13.c1%10ccc(F)cc1.c1%13ccccc1.C9C6=O.C4%11=O.CO7.N48.C8%12.S95.N6%10 |
CHEMBL1366135 | Cc1ccsc1/C=C(\CC(=O)O)c1nc2ccccc2o1 | [C][C][C][=C][S][C][=Ring1][Branch1][/C][=C][Branch1][#Branch1][\C][C][=Branch1][C][=O][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C=3(CC(=O)O)c1nc2ccccc2o1.Cc1ccsc1C=3 |
CHEMBL4942078 | Cn1cccc1CN(C(=O)COc1ccccc1F)C1CC1 | [C][N][C][=C][C][=C][Ring1][Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][Ring1] | c14ccccc1F.Cn1cccc17.C2(=O)C3.N256.C16CC1.C57.O34 |
CHEMBL4942079 | COc1nc2c(cc1CNC(=O)[C@@H]1CCCCO1)C(=O)N(C1CCCC1)C2 | [C][O][C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][#Branch1] | c14nc2c(cc17)C(=O)N8C2.C16CCCCO1.C18CCCC1.C36=O.CO4.C57.N35 |
CHEMBL1366136 | CCOc1ccc(NC(=O)C23CC4CC(C2)CC(c2ccccc2)(C4)C3)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Ring2][C][Ring1][=N][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | C129CC3CC(C1)CC%10(C3)C2.c17ccc8cc1.c1%10ccccc1.C59=O.CC6.O67.N58 |
CHEMBL1366262 | COc1ccc(NC(=O)C(NC(=O)CNC(C)=O)c2ccc(C)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] | c16ccc9cc1.c1%10ccc(C)cc1.C3(=O)C7%10.C4(=O)C8.C5(C)=O.CO6.N39.N47.N58 |
CHEMBL1366263 | O=C(COC(=O)/C=C/c1cccc(F)c1)Nc1ncccn1 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | C=6c1cccc(F)c1.c15ncccn1.O=C3C4.C2(=O)C=6.O24.N35 |
CHEMBL1366264 | CC1(C)Cc2cccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2O1 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring2][C][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][O][O][Ring2][Ring1][#C] | CC1(C)Cc2cccc6c2O1.c17cc9ccc18.N18CCOCC1.C5C4=O.C9(F)(F)F.O56.N47 |
CHEMBL4942151 | O=c1[nH]cnc2c(N3CCN(CC(F)F)CC3)nccc12 | [O][=C][NH1][C][=N][C][=C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2][N][=C][C][=C][Ring2][Ring1][Ring2][Ring1][S] | O=c1[nH]cnc2c5nccc12.N15CCN4CC1.C4C(F)F |
CHEMBL4942152 | Cc1cnc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)NCc2ccc(N3CCOCC3)cc2)cn1 | [C][C][=C][N][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=N][Ring2][Ring1][=C] | Cc1cnc9cn1.c1%11ccc7cc1.C18CCCC1%10.N17CCOCC1.C49=O.C5%10=O.N48.N56.C6%11 |
CHEMBL4942153 | CC(=O)N1CCC(NC(=O)N2CCC[C@H]2c2cccs2)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] | N13CCC6CC1.N15CCCC17.c17cccs1.CC3=O.C45=O.N46 |
CHEMBL4942154 | COc1ccc(-c2c(C)nn3c(-c4cccs4)cc(C(F)(F)F)nc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][Branch1][C][C][=N][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=Ring2][Ring1][Ring1][Ring1][#C][C][=C][Ring2][Ring1][=Branch2] | c18c(C)nn2c7cc6nc12.c15ccc8cc1.c17cccs1.C6(F)(F)F.CO5 |
CHEMBL4942155 | CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1CCCCC1 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][#Branch1][S][S][C][Ring1][Branch1][=S][C][Branch1][C][C][Branch1][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)-c1c(ssc1=S)C(C)(C)N23.N16CCCCC1.C3(=O)C6.CC4.O45 |
CHEMBL4942156 | Cc1cccc(OCc2nc(C(=O)NC[C@H]3CCCO3)cs2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][=C][S][Ring1][=C][=C][Ring2][Ring1][=Branch1][C] | Cc1cccc6c1C.c1%10nc8cs1.C19CCCO1.C48=O.O56.C5%10.N47.C79 |
CHEMBL4942157 | Cc1ccc(C(C)NC(=O)NCC2CC(=O)N(C3CC3)C2)cc1F | [C][C][=C][C][=C][Branch2][Ring1][=N][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1][F] | Cc1ccc9cc1F.C18CC(=O)N%10C1.C69C.C45=O.C1%10CC1.N46.N57.C78 |
CHEMBL1366265 | Cc1ccc(CNC(=O)C2CC3Cn4c(nc5cc(Cl)c(Cl)cc54)C3N2C)o1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][N][C][=Branch2][Ring1][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][O][C][Ring1][=C][N][Ring1][P][C][O][Ring2][Ring1][O] | C18CC2Cn3c(nc4cc(Cl)c(Cl)cc43)C2N1C.Cc1ccc9o1.C68=O.C79.N67 |
CHEMBL1366266 | O=C(CSc1nnc(-c2ccccc2)o1)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | c15nnc6o1.c16ccccc1.N13CCOCC1.O=C3C4.S45 |
CHEMBL1366267 | CCN(CC)CCCN/C=C1\C(=O)N(c2ccc(C)cc2)C(=O)c2ccccc21 | [C][C][N][Branch1][Ring1][C][C][C][C][C][N][/C][=C][\C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | N6C=C1C(=O)N7C(=O)c2ccccc21.c17ccc(C)cc1.C5CC6.N345.CC3.C4C |
CHEMBL1366529 | C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2C1=O | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O][=O] | N19C(=O)c2ccc8cc2C1=O.c17ccc(S(N)(=O)=O)cc1.C6C5=O.C=CC9.C48=O.O46.N57 |
CHEMBL4942222 | C[C@@H](c1ccccn1)N1CCC2(CCCCC2)CC1 | [C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O] | N13CCC2(CCCCC2)CC1.c14ccccn1.CC34 |
CHEMBL4942223 | O=S(=O)(NCCc1nc(C2CC2)no1)c1cn[nH]c1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][C][N][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1] | O=S4(=O)c1cn[nH]c1.c15nc6no1.C3C5.C16CC1.N34 |
CHEMBL1366530 | C[C@]12C[C@@](C)(C=C1/C=C/c1ccc(C(F)(F)F)cc1)C(=O)C[C@H]2c1ccc(C(F)(F)F)cc1 | [C][C@][C][C@@][Branch1][C][C][Branch2][Ring1][=Branch2][C][=C][Ring1][=Branch1][/C][=C][/C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][C@H1][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#... | CC12CC(C)(C=C1C=3)C(=O)CC26.C=3c1ccc4cc1.c16ccc5cc1.C4(F)(F)F.C5(F)(F)F |
CHEMBL1366654 | O=C(NCC1CCCO1)c1cccnc1NCc1ccc(F)cc1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16cccnc15.c18ccc(F)cc1.C17CCCO1.O=C26.N23.C37.N45.C48 |
CHEMBL1366655 | CC(=O)c1ccc(S(=O)(=O)NCc2nnnn2-c2ccccc2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c15ccc(S4(=O)=O)cc1.c16nnnn17.c17ccccc1.CC5=O.N34.C36 |
CHEMBL1366656 | COC(=O)C1=NN(C(=O)c2ccc(Cl)cc2)C(O)(c2ccccc2)C1 | [C][O][C][=Branch1][C][=O][C][=N][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | C3(=O)C1=NN(C4=O)C5(O)C1.c14ccc(Cl)cc1.c15ccccc1.CO3 |
CHEMBL1366657 | Cc1ccc(N2C(=O)[C@@H]3[C@@H]4O[C@@H]([C@H]5ON=C(c6ccc(Cl)cc6Cl)[C@H]54)[C@@H]3C2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C@@H1][C@@H1][O][C@@H1][Branch2][Ring1][Branch2][C@H1][O][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C@H1][Ring1][=N][Ring1][S][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N] | N17C(=O)C2C3OC(C4C(c5ccc(Cl)cc5Cl)=NOC34)C2C1=O.Cc1ccc7cc1 |
CHEMBL4942284 | CC(C)n1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O | [C][C][Branch1][C][C][N][N][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][N][Ring1][#C][C][Ring2][Ring1][C][=O] | n15nc2c(S4(=O)=O)cccn2c1=O.N14CCCCC1.CC5C |
CHEMBL4942285 | O=C(NCc1ccco1)[C@@]12CCCC[C@H]1N(C1CC1)S(=O)(=O)CC2 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C@@][C][C][C][C][C@H1][Ring1][=Branch1][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][#C] | C126CCCCC1N5S(=O)(=O)CC2.c17ccco1.O=C36.C15CC1.N34.C47 |
CHEMBL4942286 | CCC(=O)N1CCc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc21 | [C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | N14CCc2cc7ccc21.S6(=O)(=O)c1ccc(F)cc1.CCC4=O.C57.N56 |
CHEMBL4942287 | Cc1noc(C)c1Cn1nc2n(c1=O)C(=O)N(c1cccc(Cl)c1)C2 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][#C] | n13nc2n(c1=O)C(=O)N5C2.Cc1noc(C)c14.c15cccc(Cl)c1.C34 |
CHEMBL4942288 | NC(=O)CC1CCCCN1c1ncnc2c1ncn2CC1(O)CCOC1 | [N][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][=Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][Branch1][C][O][C][C][O][C][Ring1][=Branch1] | c13ncnc2c1ncn24.C15CCCCN13.C16(O)CCOC1.NC(=O)C5.C46 |
CHEMBL4942289 | O=C(C[C@H]1c2ncccc2C(=O)N1Cc1ccc(F)cc1)NCc1ccccc1 | [O][=C][Branch2][Ring1][=C][C][C@H1][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C3CC1c2ncccc2C(=O)N15.c16ccc(F)cc1.c17ccccc1.C56.N34.C47 |
CHEMBL4942290 | Cc1cc(NS(=O)(=O)c2onc(C3CC3)c2Cl)c[nH]c1=O | [C][C][=C][C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][O][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][Cl][=C][NH1][C][Ring2][Ring1][Ring1][=O] | S4(=O)(=O)c1onc6c1Cl.Cc1cc5c[nH]c1=O.C16CC1.N45 |
CHEMBL4942291 | Cc1ccc(OCC(=O)N2CCC3(CC2)C[C@@H](N2CCCCC2)CCO3)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][Ring1][=C][C][=C][Ring2][Ring1][O] | N14CCC2(CC1)CC7CCO2.Cc1ccc6cc1.N17CCCCC1.C5C4=O.O56 |
CHEMBL1366658 | CCOC(=O)C(NC(=O)CC)(Nc1ccccc1)C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)C56C(F)(F)F.c17ccccc1.C3(=O)CC.CC4.O24.N35.N67 |
CHEMBL1366659 | COc1ccc(OC(C)C(=O)NCCc2nc3ccccc3[nH]2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] | c19nc2ccccc2[nH]1.c16ccc7cc1.C5(C)C4=O.C8C9.CO6.O57.N48 |
CHEMBL1366920 | Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][O][N][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][=N][N][=C][Ring1][O][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][S] | c16ccc(S(N)(=O)=O)cc1.Cc1ccc9cc1.n19c7nnc1%10.c18cccs1.C5C4=O.C78.S5%10.N46 |
CHEMBL1366921 | O=C(CCCc1ccccc1)NC1CC(=O)N(c2cccc(F)c2)C1 | [O][=C][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N] | C14CC(=O)N6C1.c16cccc(F)c1.O=C3CCC5.c15ccccc1.N34 |
CHEMBL4942337 | Cn1nc(NC(=O)NC[C@H](O)C(F)(F)F)cc1C(F)(F)F | [C][N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F] | Cn1nc5cc16.C4C(O)C(F)(F)F.C6(F)(F)F.C23=O.N25.N34 |
CHEMBL4942338 | CCCc1noc([C@H](C)OC(=O)c2cc[nH]n2)n1 | [C][C][C][C][=N][O][C][Branch1][P][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][=N][Ring1][#C] | c16noc7n1.c15cc[nH]n1.CCC6.C47C.C35=O.O34 |
CHEMBL4942339 | CC1COC(CO)CN1C(=O)Cc1cc2c(ccc3ccccc32)o1 | [C][C][C][O][C][Branch1][Ring1][C][O][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][Ring1][=N] | c16cc2c(ccc3ccccc32)o1.CC1COC5CN14.C4(=O)C6.C5O |
CHEMBL4942340 | O=S(=O)(c1ccc(-c2noc(-c3ccccn3)n2)cc1)N1CCOCC1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P][N][C][C][O][C][C][Ring1][=Branch1] | O=S4(=O)c1ccc6cc1.c16noc5n1.c15ccccn1.N14CCOCC1 |
CHEMBL1367044 | CCCOc1ccc(C(O)CCNC(CC(=O)O)c2ccccc2)cc1 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][O][C][C][N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c14ccc7cc1.C68CC(=O)O.c18ccccc1.C7(O)CC5.CCC3.O34.N56 |
CHEMBL1367045 | O=C(NCc1ccccc1Cl)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch2][Ring1][O][C][N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P][C][=C][Ring2][Ring1][Branch2] | n18c%12nc2cccnc21.c19ccccc1Cl.c17ccc%10cc1.c1%11ccccc1.O=C47.N45.C59.C8%10.S6%12.C6%11 |
CHEMBL1367046 | CN(Cc1ccccc1)C(=O)Cc1ccccc1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.c15ccccc1.C2(=O)C5.CN23.C34 |
CHEMBL1367047 | Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c19ccc(S(N)(=O)=O)cc1.Cc1noc(C)c18.c15ccc7cc1.C37=O.C6C9.C48.O45.N36 |
CHEMBL4942411 | CC#CCNC(=O)N[C@@H](CC)c1noc(C)n1 | [C][C][#C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] | c16noc(C)n1.CC#CC4.C56CC.C23=O.N24.N35 |
CHEMBL4942412 | Cc1nc2ccccc2cc1NC(=O)CC1CC1 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1] | Cc1nc2ccccc2cc14.C3(=O)C5.C15CC1.N34 |
CHEMBL4942413 | Cc1cccc(N2N=C([C@H]3CCOC3)CC2=O)c1Cl | [C][C][=C][C][=C][C][Branch2][Ring1][C][N][N][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][#Branch2][=O][=C][Ring1][P][Cl] | N14N=C(C2CCOC2)CC1=O.Cc1cccc4c1Cl |
CHEMBL4942414 | CCCS(=O)(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc4ccccc4c3)ccc(=O)n1C2 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=Branch1][C][=O][N][Ring1][P][C][Ring2][Ring1][=Branch1] | N15CC2CC(C1)c1c6ccc(=O)n1C2.c16ccc2ccccc2c1.CCCS5(=O)=O |
CHEMBL1095413 | O=C1/C(=C\c2cccnc2)C(c2ccc(OC(F)(F)F)cc2)n2cccc21 | [O][=C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][C][=C][C][=C][Ring1][Branch1][Ring2][Ring1][#Branch2] | O=C1C=4C(c2ccc3cc2)n2cccc21.C=4c1cccnc1.O3C(F)(F)F |
CHEMBL1170215 | CC(C)(C)c1ccc(CNC(=O)CCl)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=Branch1][C][=O][C][Cl][C][=C][Ring1][N] | c14ccc5cc1.CC4(C)C.C2(=O)CCl.C35.N23 |
CHEMBL1170314 | O=C(N/N=C/c1ccc(F)cc1)Nc1cccc2ccccc12 | [O][=C][Branch1][#C][N][/N][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | O=C3NN=Cc1ccc(F)cc1.c14cccc2ccccc12.N34 |
CHEMBL1185378 | CC[N+]1(CC)CC23C4=C5C6C7=C8C9=C%10c%11c(c%12c%13c%14c%11C%11c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c%25c(c4c4c%26c%27c(c%13c%13c(c%15%14)c%17c%14c(c%22%18)c%23c(c%25%26)c%27c%13%14)C%12C42)C24C[N+](C)(C)CC52C7=C(C%21C%244)C%20C8(C1)C(C%19%16)C9%11)C3C%106 | [C][C][N+1][Branch1][Ring1][C][C][C][C][C][=C][C][C][=C][C][=C][C][=C][Branch2][O][S][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Branch2][=Branch1][#Branch2][C][Ring2][Ring1][O][=C][C][C][=C][Branch2][Branch1][Ring2][C][Ring2][Ring1][=Branch1][=C][C][=Branch1][Branch2][=C][Ring2][Ring1]... | [N+]1%28%29CC23C4=C5C6C7=C8C9=C%10c%11c(c%12c%13c%14c%11C%11c%15c%16c%17c%18c%19c%20c%21c%22c%23c%24c%25c(c4c4c%26c%27c(c%13c%13c(c%15%14)c%17c%14c(c%22%18)c%23c(c%25%26)c%27c%13%14)C%12C42)C24C[N+](C)(C)CC52C7=C(C%21C%244)C%20C8(C1)C(C%19%16)C9%11)C3C%106.CC%28.C%29C |
CHEMBL4942469 | CC(C)CCc1nnc(NCc2cccc3cn[nH]c23)o1 | [C][C][Branch1][C][C][C][C][C][=N][N][=C][Branch1][S][N][C][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][O][Ring1][S] | c17cccc2cn[nH]c12.c16nnc5o1.CC(C)CC6.N45.C47 |
CHEMBL4942470 | COCCOC[C@H]1CCN(C(=O)C2(C#N)CCCC2)C1 | [C][O][C][C][O][C][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][C][Ring1][=C] | C17(C#N)CCCC1.C18CCN3C1.C4C5.C37=O.CO4.O56.C68 |
CHEMBL4942471 | CCN(CC(=O)Nc1ccc2c(c1)OCCCO2)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 | [C][C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring1][#C] | c1%10nc2cc4c5cc2c(=O)[nH]1.c19ccc2c(c1)OCCCO2.C7C3=O.N678.CC6.N39.C8%10.O4C.O5C |
CHEMBL4942472 | O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)Nc1ccccn1 | [O][=C][Branch2][Ring1][Branch2][C][N][N][=C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | n16ncc2c([nH]c3ccccc32)c1=O.c15ccccn1.O=C4C6.N45 |
CHEMBL4942473 | O=C(Cc1ccccn1)N1CCN(Cc2cc(Cl)ccc2F)CC1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][#C] | c16cc(Cl)ccc1F.N13CCN4CC1.c15ccccn1.O=C3C5.C46 |
CHEMBL4942474 | CN1CCc2c(CNC(=O)C3CCC3)c3c(c(O)c2C1=O)OCO3 | [C][N][C][C][C][=C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][Branch1][=N][C][Branch1][C][O][=C][Ring1][#C][C][Ring2][Ring1][Ring1][=O][O][C][O][Ring1][#Branch2] | CN1CCc2c7c3c(c(O)c2C1=O)OCO3.C16CCC1.C46=O.C57.N45 |
CHEMBL1161556 | COc1ccc(C2=NOC(COC(=O)[C@@H](N)CCSC)C2)cc1O | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][S][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][O] | c15ccc(C2=NOC7C2)cc1O.C3(=O)C(N)CC6.CO5.C47.O34.S6C |
CHEMBL1877109 | Cn1c(N)c(C(=O)COC(=O)Cc2ccc(Cl)cc2)c(=O)n(C)c1=O | [C][N][C][Branch1][C][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(N)c5c(=O)n(C)c1=O.c16ccc(Cl)cc1.C5(=O)C4.C3(=O)C6.O34 |
CHEMBL1877110 | Cc1cc(C(=O)NC2CCCCC2)on1 | [C][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][O][N][=Ring1][=C] | Cc1cc5on1.C14CCCCC1.C35=O.N34 |
CHEMBL1877111 | COC(=O)CC1(C(=O)OC)Oc2ccccc2C(=O)N1c1ccc(F)cc1F | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | C156Oc2ccccc2C(=O)N17.c17ccc(F)cc1F.C3(=O)C6.C45=O.CO3.O4C |
CHEMBL4942493 | O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCN(c2ccc(F)cc2)CC1 | [O][=C][Branch2][Ring1][Branch1][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | n15nc6ccc1=O.N13CCN4CC1.c14ccc(F)cc1.c16ccccc1.O=C3C5 |
CHEMBL4942494 | O=C(C[C@H]1COCCN1C(=O)Cc1cccnc1)N1CCCCCCC1 | [O][=C][Branch2][Ring1][#Branch1][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][C][C][Ring1][Branch2] | N12CCCCCCC1.C14COCCN13.c15cccnc1.O=C2C4.C3(=O)C5 |
CHEMBL4942495 | c1ccc(-c2noc([C@H]3CCn4ccnc4C3)n2)nc1 | [C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][O][C][Branch1][=C][C@H1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][=N][Ring1][=C][N][=C][Ring2][Ring1][Ring2] | C16CCn2ccnc2C1.c1ccc5nc1.c15noc6n1 |
CHEMBL4942496 | CCN(CC)c1nc(N)cc(-c2cncnc2)n1 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][C][N][=C][C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][Ring1][=N] | c15nc6cc(N)n1.c16cncnc1.N345.CC3.C4C |
CHEMBL4942498 | COc1ccc(-c2noc(-c3csc(CCN)n3)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][=C][S][C][Branch1][Ring2][C][C][N][=N][Ring1][Branch2][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc8cc15.c18noc7n1.c17csc6n1.C6CN.CO4.O5C |
CHEMBL4942499 | Cc1ccc(N2CC[C@H]3[C@H](CCC(=O)N3CCCn3ccnc3)C2)nn1 | [C][C][=C][C][=C][Branch2][Ring1][S][N][C][C][C@H1][C@H1][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring2][Ring1][Ring1][N][=N][Ring2][Ring1][=Branch2] | N14CCC2C(CCC(=O)N26)C1.Cc1ccc4nn1.n15ccnc1.C6CC5 |
CHEMBL1367187 | Cc1ccc(S(=O)(=O)NC2c3cccc4cccc(c34)C2Sc2n[nH]c(N)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][N][S][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] | N5C1c2cccc3cccc(c23)C1S6.Cc1ccc(S5(=O)=O)cc1.c16n[nH]c(N)n1 |
CHEMBL1367310 | O=C(OCC(=O)N1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O | [O][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][=O] | c16ccc2c(c1)C(=O)N7C2=O.N14CCCCC1.c18ccco1.C5C4=O.O=C36.O35.C78 |
CHEMBL1367311 | Cc1ccc(O)c(NC(=O)CCC2CCCCC2)c1 | [C][C][=C][C][=C][Branch1][C][O][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1ccc(O)c4c1.C15CCCCC1.C3(=O)CC5.N34 |
CHEMBL4942548 | CCn1nccc1CNc1ccc(F)cc1F | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c13ccc(F)cc1F.n14nccc15.CC4.C25.N23 |
CHEMBL4942549 | Cc1nnc(CNC(=O)c2cccc(CN3CCCCCC3)c2)o1 | [C][C][=N][N][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][O][Ring2][Ring1][#Branch1] | c17cccc9c1.N16CCCCCC1.Cc1nnc8o1.C47=O.C58.N45.C69 |
CHEMBL4942551 | O=C(CCn1cncn1)Nc1ccc2c(Cl)ccc(Cl)c2n1 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Branch1][C][Cl][C][Ring1][Branch2][=N][Ring1][N] | c14ccc2c(Cl)ccc(Cl)c2n1.O=C3CC5.n15cncn1.N34 |
CHEMBL4942552 | O=C(Nc1ccc(Br)cc1F)[C@H]1CCCN(c2cnc3ccccc3n2)C1 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C@H1][C][C][C][N][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Ring1][S] | c15cnc2ccccc2n1.c16ccc(Br)cc1F.C17CCCN5C1.O=C47.N46 |
CHEMBL1367313 | Cc1ccc(-c2cc(-c3cccc(F)c3)[nH]n2)c(O)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][N][=Ring1][N][C][Branch1][C][O][=C][Ring2][Ring1][Ring1] | Cc1ccc4c(O)c1.c15cccc(F)c1.c14cc5[nH]n1 |
CHEMBL1367314 | COc1ccc(CC(=O)n2[nH]c(=O)ccc2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=O][C][=C][Ring1][P][O][C] | C5C(=O)n1[nH]c(=O)ccc1=O.c13ccc5cc14.CO3.O4C |
CHEMBL1367315 | COc1ccc(-n2c(S)nnc2-c2ccc(OC)c(OC)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | c17ccc4c5c1.c13ccc6cc1.n16c7nnc1S.CO3.O4C.O5C |
CHEMBL1367316 | COc1cccc(-n2nnnc2S(C)(=O)=O)c1 | [C][O][C][=C][C][=C][C][Branch1][S][N][N][=N][N][=C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#C] | n14nnnc1S(C)(=O)=O.c13cccc4c1.CO3 |
CHEMBL1367585 | COc1ccc(-n2nc3c(N4CCC(C(=O)NCCc5ccccc5)CC4)nnc(C)c3c2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][S][N][N][=C][C][Branch2][Ring1][#Branch2][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][=N][N][=C][Branch1][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][O][C][C][=C][Ring2][Ring2][C] | n1%12nc2c9nnc(C)c2c1C.c17ccc%12cc1.N19CCC%10CC1.c1%11ccccc1.C6%10=O.C8C%11.CO7.N68 |
CHEMBL1367586 | COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][P][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C] | c1%10ccc(S8(=O)=O)cc1.c15cc%11cc6c17.c19nccc(C)n1.C4%11=O.CO5.N4%10.N89.O6C.O7C |
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