ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1368907 | Cc1csc2nc(COC(=O)c3ccccc3NC(=O)c3ccc(C(C)(C)C)cc3)cc(=O)n12 | [C][C][=C][S][C][=N][C][Branch2][Ring2][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][C][=Branch1][C][=O][N][Ring2][Ring1][P][Ring2][Ring1][=C] | Cc1csc2nc%10cc(=O)n12.c18ccccc17.c19ccc%11cc1.C%11(C)(C)C.C48=O.C59=O.C6%10.O46.N57 |
CHEMBL4942228 | Cc1nn(CCO)c(C)c1CN1CCc2nocc2C1 | [C][C][=N][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][N][C][C][C][=N][O][C][=C][Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2nocc2C1.Cc1nn4c(C)c15.C4CO.C35 |
CHEMBL4942229 | COc1cc(C)ccc1OCCN1CCN(C)[C@]2(CCC(=O)N(C)CC2)C1 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][N][C][C][N][Branch1][C][C][C@][Branch1][#C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][=Branch2][C][Ring1][#C] | N16CCN(C)C2(CCC(=O)N(C)CC2)C1.c14cc(C)ccc15.C3C6.CO4.O35 |
CHEMBL4942230 | CC(C(=O)N(CC(O)CC(C)(C)C)C1CCN(C)CC1)C1CC1 | [C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][#C][C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | C3C(O)CC(C)(C)C.C14CCN(C)CC1.CC5C2=O.N234.C15CC1 |
CHEMBL4942231 | Cc1ccccc1[C@H]1CCCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][Ring2][Ring1][C] | n14ccc(=O)[nH]c1=O.Cc1ccccc15.C15CCCN3C1.C3(=O)CC4 |
CHEMBL4942232 | CC(C)Cc1ncc(-c2nc([C@H]3CN4CCC[C@H]4CO3)no2)s1 | [C][C][Branch1][C][C][C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C@H1][C][N][C][C][C][C@H1][Ring1][Branch1][C][O][Ring1][=Branch2][=N][O][Ring1][=C][S][Ring2][Ring1][Ring1] | C16CN2CCCC2CO1.c15ncc7s1.c17nc6no1.CC(C)C5 |
CHEMBL4942233 | Cc1cccc(-c2nnc3n2C[C@@H](C(=O)NCc2oc(C)nc2C)CC3)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][C][C][=N][N][=C][N][Ring1][Branch1][C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][C][Ring1][P][=C][Ring2][Ring1][#Branch2] | c18nnc2n1CC6CC2.Cc1cccc8c1.c17oc(C)nc1C.C46=O.N45.C57 |
CHEMBL4942234 | Cn1nc(C(=O)N2C[C@@H]3NCCO[C@H]3C2)c2ccccc2c1=O | [C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@@H1][N][C][C][O][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | Cn1nc5c2ccccc2c1=O.N14CC2NCCOC2C1.C45=O |
CHEMBL4942235 | O=C(C[C@H](c1ccc(F)cc1)c1cn(Cc2ccccc2)c2ccccc12)N1CCCC1 | [O][=C][Branch2][Ring2][Branch2][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c16cn4c2ccccc12.c15ccc(F)cc1.O=C3CC56.c17ccccc1.N13CCCC1.C47 |
CHEMBL4942236 | CCOCCc1nc(-c2c(C)ncc3c2CCNC3)no1 | [C][C][O][C][C][C][=N][C][Branch2][Ring1][C][C][=C][Branch1][C][C][N][=C][C][=C][Ring1][#Branch1][C][C][N][C][Ring1][=Branch1][=N][O][Ring1][S] | c17c(C)ncc2c1CCNC2.c16nc7no1.C5C6.CC4.O45 |
CHEMBL1370749 | CCOc1ccc(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=C] | n1%10ccc2cc(S9(=O)=O)ccc21.c17ccc%11cc1.N19CCCCC1.C5(=O)C%10.C%11C8.CC6.O67.N58 |
CHEMBL1370750 | N#C/C(=C\c1cn[nH]c1-c1ccc(Cl)cc1)C(=O)NCc1ccccc1 | [N][#C][/C][=Branch2][Ring1][Ring2][=C][\C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C=4c1cn[nH]c16.c16ccc(Cl)cc1.N#CC=4C2=O.c15ccccc1.N23.C35 |
CHEMBL1370751 | CN(C)C(=O)N1CCCC(C(=O)NCCc2ccccc2)C1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | N14CCCC7C1.c18ccccc1.CN3C.C34=O.C57=O.C6C8.N56 |
CHEMBL1370752 | OCCCc1nnc(S)n1-c1ccccc1 | [O][C][C][C][C][=N][N][=C][Branch1][C][S][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12nnc(S)n13.c13ccccc1.OCCC2 |
CHEMBL4942297 | CN1CCN(C[C@@]2(Cc3ccccc3)CCOC2)CC1 | [C][N][C][C][N][Branch2][Ring1][Ring2][C][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][Ring1][N][C][C][Ring2][Ring1][Ring1] | CN1CCN4CC1.C156CCOC1.c17ccccc1.C45.C67 |
CHEMBL4942298 | Cc1cccc(S(=O)(=O)n2cc3c(=O)n(C(C)C)c(=O)n(C(C)C)c3n2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=C][=N][Ring1][P][=C][Ring2][Ring1][#Branch2] | Cc1cccc(S(=O)(=O)n2cc3c(=O)n4c(=O)n5c3n2)c1.C4(C)C.C5(C)C |
CHEMBL4942299 | COc1ccccc1-n1nc(Cc2ccccc2)n(CC(=O)N[C@@H](C)CO)c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][O][C][Ring2][Ring1][Ring2][=O] | n19nc7n6c1=O.c14ccccc19.c18ccccc1.C6C3=O.C5(C)CO.CO4.C78.N35 |
CHEMBL1370753 | COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)C1c1cccc(Br)c1 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | N15C(=O)C(O)=C(C4=O)C16.c16cccc(Br)c1.c14ccco1.C3CC5.CO3 |
CHEMBL1370876 | Cc1ccc2cc(CCNS(=O)(=O)c3ccc(F)cc3)c(O)nc2c1 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2cc6c(O)nc2c1.S5(=O)(=O)c1ccc(F)cc1.C6C4.N45 |
CHEMBL1370877 | COC(=O)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | C17Nc2cccc3cccc(c23)N1.c16ccc7cc1.C56=O.CO5 |
CHEMBL1370878 | CC(C)n1cnnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N] | c15ccc6cc1.n17cnnc18.N16CCCCC1.C4C3=O.CC7C.S48.N35 |
CHEMBL4942343 | Cn1c(C(F)(F)F)nn(CC(=O)NCc2ccco2)c1=O | [C][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Ring1][=O] | Cn1c6nn5c1=O.c17ccco1.C6(F)(F)F.C5C3=O.N34.C47 |
CHEMBL4942344 | c1cnc(N2CCN(Cc3cc(-c4ccncc4)no3)CC2)nc1 | [C][=C][N][=C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring2][Ring1][C][N][=C][Ring2][Ring1][Branch2] | N16CCN5CC1.c1cnc6nc1.c17cc8no1.c18ccncc1.C57 |
CHEMBL4942345 | Cc1c(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)cnn1C | [C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][O][C][=N][N][Ring2][Ring1][Ring2][C] | N14CC2CCC(C1)N5C2.Cc1c6cnn1C.C46=O.C17CC1.C57 |
CHEMBL4942346 | CCO[C@@H](C)C(=O)N1CCc2[nH]nc(C3CC3)c2C1 | [C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][C][Ring1][N] | N14CCc2[nH]nc7c2C1.C6(C)C4=O.C17CC1.CC5.O56 |
CHEMBL4942347 | CN(Cc1cc(-c2ccccc2)on1)c1nc2c(c(=O)[nH]1)CCNCC2 | [C][N][Branch2][Ring1][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][N][C][C][Ring1][#Branch2] | c14nc2c(c(=O)[nH]1)CCNCC2.c15cc6on1.c16ccccc1.CN34.C35 |
CHEMBL1365591 | O=C(CCC(=O)N1CC2C[C@@H](C1)Cn1c2cccc1=O)NCCc1ccccc1F | [O][=C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][N][C][Ring1][#Branch1][=C][C][=C][C][Ring1][=Branch1][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | N14CC2CC(C1)c1cccc(=O)n1C2.O=C3CCC4=O.c16ccccc1F.C5C6.N35 |
CHEMBL1365592 | O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCCCC1 | [O][=C][Branch2][Ring2][Ring1][C][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring2][N][C][C][C][C][C][Ring1][=Branch1] | C18CCC9CC1.c16c7c(=O)c1=O.N17CCCCC1.N14CCCCC1.O=C48.C59.N56 |
CHEMBL1365593 | CCCn1nc(C(=O)NCC2COc3ccccc3O2)c2ccccc2c1=O | [C][C][C][N][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=O] | n17nc6c2ccccc2c1=O.C18COc2ccccc2O1.CCC7.C46=O.N45.C58 |
CHEMBL4942424 | Cc1nc2ncnn2c(N2CC[C@]3(CCOC3)C2)c1C | [C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][Branch1][S][N][C][C][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][C][C] | Cc1nc2ncnn2c4c1C.N14CCC2(CCOC2)C1 |
CHEMBL4942425 | CC1CCN(C(=O)CCC(=O)N2CCCN(c3nc4cccnc4s3)CC2)CC1 | [C][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S][C][C][Ring2][Ring1][N] | c17nc2cccnc2s1.N16CCCN7CC1.CC1CCN5CC1.C5(=O)CCC6=O |
CHEMBL4942426 | CN(C)CC1CCc2ccccc2N1C(=O)C1CC2CCCC(C1)C2=O | [C][N][Branch1][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][=O] | C16CCc2ccccc2N13.C15CC2CCCC(C1)C2=O.CN4C.C35=O.C46 |
CHEMBL4942427 | O=C(NC1CCC(C(=O)NCCc2cccc(O)c2)C1)OCc1ccccc1 | [O][=C][Branch2][Ring1][=C][N][C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][P][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c1%10cccc(O)c1.C18CCC9C1.c1%11ccccc1.O=C34.C59=O.C7C%10.N48.N57.O36.C6%11 |
CHEMBL4942428 | Cc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)o2)o1 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][=C][O][Ring2][Ring1][Ring1] | c15ccc(S4(=O)=O)o1.Cc1nnc5o1.N14CCOCC1 |
CHEMBL1365595 | COc1cccc(C(c2nnnn2Cc2ccco2)N2CCN(Cc3ccccc3)CC2)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][#C][O][C] | c14cccc%11c15.N16CCN7CC1.c19nnnn18.c1%12ccccc1.c1%10ccco1.C69%11.CO4.C8%10.C7%12.O5C |
CHEMBL1365596 | CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(-c3cccc(C)c3)nc2N1 | [C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Ring1][N][N][Ring2][Ring1][N] | CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc4nc2N1.c14cccc(C)c1 |
CHEMBL1366113 | COC(=O)c1sc(S(=O)(=O)NCc2ccccc2)c(C(=O)OC)c1C | [C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Ring2][Ring1][Ring2][C] | c17sc(S6(=O)=O)c8c1C.c19ccccc1.C37=O.C48=O.CO3.N56.C59.O4C |
CHEMBL1366114 | Sc1ncc(-c2ccccc2)n1-c1cccc(Cl)c1 | [S][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Sc1ncc4n13.c13cccc(Cl)c1.c14ccccc1 |
CHEMBL1366115 | CC(C)=CCc1c(O)ccc(C(=O)Cc2ccccc2)c1O | [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][O] | c15c(O)ccc3c1O.c16ccccc1.C3(=O)C6.CC=4C.C=4C5 |
CHEMBL1366116 | Cc1c(CNCCCc2ccccc2)c(C(=O)O)c(C)n1Cc1ccccc1 | [C][C][=C][Branch1][=C][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1c7c5c(C)n16.c18ccccc1.c19ccccc1.C4CC8.C5(=O)O.C37.N34.C69 |
CHEMBL1366117 | COc1ccccc1N1CCN(CC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][S][Ring1][O][C][C][Ring2][Ring1][Branch1] | c15ccccc18.N18CCN6CC1.c17nc(C)c9s1.C6C3=O.C49=O.N4(C)C.CO5.N37 |
CHEMBL1366118 | CCOP(=O)(OCC)c1nc(-c2cccc3ccccc23)oc1N1CCCCC1 | [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][C][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][=Ring1][#C][N][C][C][C][C][C][Ring1][=Branch1] | O4P(=O)(O5)c1nc7oc16.c17cccc2ccccc12.N16CCCCC1.CC4.C5C |
CHEMBL1366119 | COc1ccc(OCC(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)C(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][O][C][C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][O] | S8(=O)(=O)c1ccc9cc1.c15ccc6cc1.C4C7C(C)C.n19cnnn1.CO5.O46.N78 |
CHEMBL1366120 | CCCN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O | [C][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O] | S7(=O)(=O)c1ccc2c(c1)CCN23.c18ccc5cc1.C3(=O)CCC(=O)O.CCC6.N678.O45.C4C |
CHEMBL1366645 | O=C(CSc1nc2ccccc2nc1Cc1ccccc1)Nc1ccccc1C(F)(F)F | [O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c19nc2ccccc2nc16.c15ccccc18.c17ccccc1.O=C3C4.C8(F)(F)F.S49.C67.N35 |
CHEMBL1366766 | CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C2\c3cc(OC)ccc3O[C@H](c3cccc(OC)c3)[C@H]2O)C=C[C@@H]1Oc1ccc(OC)cc1 | [C][C][C][N][C][=Branch1][C][=O][O][C][C@@H1][O][C@H1][Branch2][Ring2][#Branch1][C][C][O][/N][=C][\C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C@H1][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C@H1][Ring2][Ring1][Ring2][O][C][=C][C@@H1][Ring2][Ring1][#C][O][C][=C][C][=C][Br... | O%11N=C1c2cc%13ccc2OC8C1O.C16OC7C=CC1%12.c18cccc%14c1.c1%15ccc%16cc1.CCC5.C49=O.C7C%11.N95.O4%10.C%106.O%13C.O%14C.O%12%15.O%16C |
CHEMBL4942554 | COC(=O)Cc1ccccc1C(=O)N1CC2C(C1)C2(C)C | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][C][C] | N14CC2C(C1)C2(C)C.c16ccccc15.C3(=O)C6.C45=O.CO3 |
CHEMBL4942555 | CN1C[C@@H](CN2CCN(c3ccccc3)CC2)CC1=O | [C][N][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][Ring2][Ring1][C][=O] | CN1CC6CC1=O.N14CCN5CC1.c15ccccc1.C46 |
CHEMBL4942556 | Cc1ocnc1-c1nc(-c2ccccn2)no1 | [C][C][O][C][=N][C][=Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O] | Cc1ocnc13.c13nc4no1.c14ccccn1 |
CHEMBL1366768 | Cc1occc1-c1nnc(SCCNCCO)o1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch1][Branch2][S][C][C][N][C][C][O][O][Ring1][N] | Cc1occc16.c16nnc5o1.C4C2.C3CO.S45.N23 |
CHEMBL1366769 | CCOc1ccc(C(c2c(O)cc(C)n(CCOC)c2=O)N2CCN(c3ccc(F)cc3)CC2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][#C][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][C][N][Branch1][Branch1][C][C][O][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][C][=C][Ring2][Ring1][P] | c1%11c(O)cc(C)n9c1=O.c16ccc%10cc1.N17CCN8CC1.c18ccc(F)cc1.C7%10%11.C9C5.CC4.O46.O5C |
CHEMBL1366770 | O=C(CSCc1cccc(Cl)c1)Nc1ccccc1-c1ccccc1 | [O][=C][Branch1][#C][C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc(Cl)c1.c15ccccc17.c17ccccc1.O=C2C3.S34.C46.N25 |
CHEMBL4942607 | CCCc1cc(C(=O)NC(C)(C)CCC(=O)NC)n[nH]1 | [C][C][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=N][NH1][Ring1][P] | C4(C)(C)CCC3=O.c16cc5n[nH]1.CCC6.C25=O.N24.N3C |
CHEMBL4942608 | COc1cc(NCc2cc(F)cc3c(C)c(C)[nH]c23)ncn1 | [C][O][C][=C][C][Branch2][Ring1][=Branch2][N][C][C][=C][C][Branch1][C][F][=C][C][C][Branch1][C][C][=C][Branch1][C][C][NH1][C][Ring1][N][=Ring1][#Branch1][=N][C][=N][Ring2][Ring1][Ring2] | c17cc(F)cc2c(C)c(C)[nH]c12.c14cc6ncn1.CO4.N56.C57 |
CHEMBL4942609 | N#Cc1cccc(Cn2cnc3c2c(=O)n(Cc2ccco2)c(=O)n3-c2ccccc2)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=C] | n14cnc2c1c(=O)n5c(=O)n28.N#Cc1cccc7c1.c18ccccc1.c16ccco1.C47.C56 |
CHEMBL4942620 | Cc1cccn(Cc2nnnn2C2CC2)c1=O | [C][C][=C][C][=C][N][Branch1][=C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][#C][=O] | Cc1cccn3c1=O.c14nnnn15.C15CC1.C34 |
CHEMBL4942621 | CC(Cn1cccn1)NCC(=O)N(C)CC1COc2ccccc2O1 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C18COc2ccccc2O1.n17cccn1.CC4C7.C5C3=O.N36C.N45.C68 |
CHEMBL1367296 | CCc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C | [C][C][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][S][C] | c13nc(N)c(C#N)c4c1C.c14ccc(F)cc1.CC3 |
CHEMBL1367297 | COc1ccc(N2C(S)=NC3N2C(S)=NC3(C)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][Branch1][C][S][=N][C][N][Ring1][=Branch1][C][Branch1][C][S][=N][C][Ring1][=Branch1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c14ccc(N2C(S)=NC3N2C(S)=NC35C)cc1.c15ccccc1.CO4 |
CHEMBL1367298 | O=C(CCN1C(=O)C2CC=CCC2C1=O)Nc1nccs1 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=N][C][=C][S][Ring1][Branch1] | N15C(=O)C2CC=CCC2C1=O.O=C3CC5.c14nccs1.N34 |
CHEMBL4942679 | O=C(CCc1cncc(F)c1)NCc1cccc(CO)n1 | [O][=C][Branch1][=C][C][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][Branch1][Ring1][C][O][=N][Ring1][Branch2] | c16cncc(F)c1.c14cccc5n1.O=C2CC6.N23.C34.C5O |
CHEMBL4942680 | COc1cccc(Cn2ccc3ccn(Cc4cccnc4)c3c2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][=C][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][N][C][Ring1][S][=O][=C][Ring2][Ring1][Branch2] | n16ccc2ccn7c2c1=O.c15cccc8c1.c19cccnc1.CO5.C68.C79 |
CHEMBL1367299 | COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)Cc2ccccn2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C] | c14ccc%10cc15.N16CCNC(=O)C18.c19ccccn1.C8C3=O.N37C.CO4.C6%10.C79.O5C |
CHEMBL1367300 | CC1=C(C(=O)Nc2ccccn2)C(c2ccc(F)cc2)n2ncnc2N1 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][=Branch2] | CC1=C(C3=O)C(c2ccc(F)cc2)n2ncnc2N1.c14ccccn1.N34 |
CHEMBL1367301 | Brc1ccc(Nc2nc3ccccc3n3nnnc23)cc1 | [Br][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][=C][Ring1][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c14nc2ccccc2n2nnnc12.Brc1ccc5cc1.N45 |
CHEMBL1368103 | COc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][N] | S7(=O)(=O)c1ccc(C)cc1.c15ccc8cc1.C19CCCN17.C3(=O)C4=O.CO5.N38.N46.C69 |
CHEMBL4942746 | Cc1c(NS(C)(=O)=O)cccc1C(N)=O | [C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][O][C][Branch1][C][N][=O] | Cc1c3cccc14.S2(C)(=O)=O.C4(N)=O.N23 |
CHEMBL4942747 | COc1cc2cc(c1)C(=O)NCCCC(=O)N[C@H]1CN(Cc3cc(C4CC4)n[nH]3)CC[C@@H]1OCc1cccc(c1)O2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][S][C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][C][C@@H1][Ring1][#C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][Ring2][Ring... | c15cc2cc(c1)C(=O)NCCCC(=O)NC1CN6CCC1OCc1cccc(c1)O2.c17cc8n[nH]1.C18CC1.CO5.C67 |
CHEMBL4942748 | CCCNc1ncc([C@H]2CC(=O)Nc3nn4c(C)cc(C)nc4c32)cn1 | [C][C][C][N][C][=N][C][=C][Branch2][Ring1][=N][C@H1][C][C][=Branch1][C][=O][N][C][=N][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][Ring1][Branch2][=C][Ring1][O][Ring1][S][C][=N][Ring2][Ring1][=Branch1] | c16ncc(C2CC(=O)Nc3nn4c(C)cc(C)nc4c32)cn1.CCC5.N56 |
CHEMBL4942749 | CC(C)c1noc(NC(=O)N[C@H]2CCN(CC(F)F)C2)n1 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][Ring1][=Branch2][=N][Ring2][Ring1][C] | c18noc6n1.C17CCN5C1.C5C(F)F.CC8C.C34=O.N36.N47 |
CHEMBL4942750 | COc1ccc(-c2noc(N(C)CC(=O)Nc3ccc(OC)c(OC)c3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=N][O][C][Branch2][Ring1][O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] | c1%10ccc6c7c1.c15ccc%11cc1.c1%11noc9n1.C8C4=O.N89C.CO5.N4%10.O6C.O7C |
CHEMBL4942751 | CC(C)c1cnc(CN2C(=O)N[C@]3(CCN(C(=O)OC(C)(C)C)C3)C2=O)o1 | [C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][N][C@][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][Ring1][P][=O][O][Ring2][Ring1][Branch2] | N17C(=O)NC2(CCN5C2)C1=O.c18cnc9o1.C6(C)(C)C.CC8C.C45=O.C79.O46 |
CHEMBL4942752 | COC(C)(C)c1nc(C)c(C(=O)NCc2ccc(C)n(C)c2=O)s1 | [C][O][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][N][Branch1][C][C][C][Ring1][Branch2][=O][S][Ring2][Ring1][Ring1] | c18ccc(C)n(C)c1=O.c17nc(C)c6s1.C47(C)C.C36=O.CO4.N35.C58 |
CHEMBL1368105 | Cc1cc(C)n(C(CC(=O)O)C(=O)O)n1 | [C][C][C][=C][Branch1][C][C][N][Branch1][#C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N][=Ring1][=C] | C2(CC(=O)O)C(=O)O.Cc1cc(C)n2n1 |
CHEMBL1368106 | O=c1c2c3c(sc2ncn1-n1cccc1)CCCCC3 | [O][=C][C][C][=C][Branch1][P][S][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][N][C][=C][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][P] | O=c1c2c3c(sc2ncn1-n1cccc1)CCCCC3 |
CHEMBL1368234 | COC(=O)C(C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccccn3)c2C)C1=O | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][#Branch1][=C][\C][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][N][C][C][Ring2][Ring1][Ring2][=O] | C=5c1cc(C)n7c1C.N16C(=O)SC=5C1=O.c17ccccn1.C4(=O)C6C.CO4 |
CHEMBL1368235 | Cc1ccc(NC(=O)CS(=O)(=O)c2nc(-c3ccc(C)cc3)cn2-c2ccc(C)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][N][Ring1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][S] | C4(=O)CS(=O)(=O)c1nc7cn16.Cc1ccc5cc1.c17ccc(C)cc1.c16ccc(C)cc1.N45 |
CHEMBL4942829 | Cc1noc(C)c1CN1CCOCC2(CC2)C1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2] | N13CCOCC2(CC2)C1.Cc1noc(C)c14.C34 |
CHEMBL4942830 | Cc1[nH]ccc1C(=O)N1C[C@@H](CN2CCOCC2)C[C@H](CO)C1 | [C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C@H1][Branch1][Ring1][C][O][C][Ring1][#C] | N13CC6CC7C1.Cc1[nH]ccc15.N14CCOCC1.C35=O.C46.C7O |
CHEMBL4942831 | Cc1nccc(C2CCN(C(=O)Nc3ccc4oc(C)cc4c3)CC2)n1 | [C][C][=N][C][=C][C][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=Branch2] | c17ccc2oc(C)cc2c1.Cc1nccc8n1.C18CCN5CC1.C56=O.N67 |
CHEMBL1368236 | CCc1nnc(NC(=O)CSc2nncc(=O)n2N)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][N][S][Ring2][Ring1][C] | c17nncc(=O)n1N.c16nnc5s1.C3(=O)C4.CC6.N35.S47 |
CHEMBL1368237 | COc1ccc(S(=O)(=O)Oc2c(OC)cc(C(=S)N3CCOCC3)cc2OC)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][=N][C][=Branch1][C][=S][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][O][C][C][=C][Ring2][Ring1][N] | c15c6cc(C(=S)N2CCOCC2)cc17.c14ccc(S(=O)(=O)O5)cc1.CO4.O6C.O7C |
CHEMBL1368238 | CC(=O)Nc1sc(C)c(C)c1C(=O)OC1CCOC1=O | [C][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][O][C][Ring1][Branch1][=O] | c15sc(C)c(C)c16.C14CCOC1=O.CC3=O.C26=O.N35.O24 |
CHEMBL1369184 | COc1cccc(/C=C2\SC(=S)N(C(C)C(=O)NC3C=CS(=O)(=O)C3)C2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][/C][=C][\S][C][=Branch1][C][=S][N][Branch2][Ring1][#Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][#Branch2] | c15cccc(C=7)c1.C1=7SC(=S)N8C1=O.C16C=CS(=O)(=O)C1.C8(C)C4=O.CO5.N46 |
CHEMBL4942879 | Cc1nc(C)c(C(=O)NCCc2noc(C(C)C)n2)o1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][O][Ring2][Ring1][Ring1] | Cc1nc(C)c5o1.c16noc7n1.C35=O.C4C6.C7(C)C.N34 |
CHEMBL4942880 | COc1cc(C(=O)N(Cc2ccccc2C(F)(F)F)C2COC2)ccc1OC(F)F | [C][O][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][O][C][Ring1][Ring2][=C][C][=C][Ring2][Ring1][Branch2][O][C][Branch1][C][F][F] | c14cc8ccc15.c19ccccc1%10.C%10(F)(F)F.C17COC1.O5C(F)F.C38=O.N367.CO4.C69 |
CHEMBL1369185 | Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 | [F][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=N][N][C][C][N][Branch2][Ring1][Branch2][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N][C][C][Ring2][Ring1][Ring1] | Fc1c5c(F)c(F)c7c1F.c14ccc2nnc6n2n1.N15CCN4CC1.C7(F)(F)F.C6(F)(F)F |
CHEMBL1369186 | Cn1c(=O)c2c(nc(NCCNc3nc4c(c(=O)n(C)c(=O)n4C)n3C)n2C)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring2][=Branch2][N][=C][Branch2][Ring1][#C][N][C][C][N][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][N][Ring2][Ring1][#Branch1][C][N][Branch1][C][C][C][Ring2][Ring1][=C][=O] | Cn1c(=O)c2c(nc7n2C)n(C)c1=O.c18nc2c(c(=O)n(C)c(=O)n2C)n1C.C5C6.N57.N68 |
CHEMBL1369312 | COC(=O)C(C)Sc1snnc1-c1ccccc1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][S][N][=N][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14snnc15.c15ccccc1.C2(=O)C3C.CO2.S34 |
CHEMBL4942945 | Cc1ccc2sc(CN3C(=O)CN(C)C3=O)nc2c1 | [C][C][=C][C][=C][S][C][Branch1][S][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][=N][C][Ring1][=C][=C][Ring2][Ring1][C] | Cc1ccc2sc5nc2c1.N14C(=O)CN(C)C1=O.C45 |
CHEMBL4942946 | Cn1nnc2c(N3CCN(S(=O)(=O)c4cccnc4)CC3)ncnc21 | [C][N][N][=N][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][N][=C][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | Cn1nnc2c6ncnc21.S5(=O)(=O)c1cccnc1.N16CCN5CC1 |
CHEMBL1369314 | COC(=O)c1cc2c(s1)=NC=NP=2(N1CCOCC1)N1CCOCC1 | [C][O][C][=Branch1][C][=O][C][=C][C][C][Branch1][Ring2][S][Ring1][Branch1][=N][C][=N][P][=Ring1][#Branch1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14cc2c(s1)=NC=NP=2(N1CCOCC1)N1CCOCC1.C34=O.CO3 |
CHEMBL1369316 | C=CCSC1=C(C#N)C(c2ccccc2OCC)CC(=O)N1 | [C][=C][C][S][C][=C][Branch1][Ring1][C][#N][C][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][C] | S5C1=C(C#N)C6CC(=O)N1.c16ccccc14.C=CC5.O34.C3C |
CHEMBL1370425 | Cc1ccc2cc(C(c3nnnn3CC3CCCO3)N3CCc4ccccc4C3)c(O)nc2c1 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][C][O][=N][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P] | Cc1ccc2cc9c(O)nc2c1.N15CCc2ccccc2C1.c18nnnn16.C17CCCO1.C589.C67 |
CHEMBL4943009 | O=C(Cc1ccsc1)NCc1ccnc(N2CCCC2=O)c1 | [O][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N] | c16ccnc7c1.N17CCCC1=O.c15ccsc1.O=C3C5.N34.C46 |
CHEMBL4943010 | Cc1cnc(CN2C[C@]3(CCCN(C(=O)c4ccon4)C3)CCC2=O)cn1 | [C][C][=C][N][=C][Branch2][Ring2][Ring1][C][N][C][C@][Branch2][Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][=N][C][C][C][Ring2][Ring1][C][=O][C][=N][Ring2][Ring1][#Branch2] | N17CC2(CCCN5C2)CCC1=O.Cc1cnc8cn1.c16ccon1.C56=O.C78 |
CHEMBL4943011 | O=C(COc1ccc(Cl)cc1)NCc1ccc2c(c1)CCN2C(=O)c1ccccc1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19ccc2c(c1)CCN24.c16ccc(Cl)cc1.c18ccccc1.O=C3C5.C48=O.O56.N37.C79 |
CHEMBL4943012 | COc1cc(C(=O)NC[C@H]2CCCCN2C2CC2)ncn1 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=N][Ring2][Ring1][Ring1] | c14cc7ncn1.C18CCCCN16.C37=O.C16CC1.CO4.N35.C58 |
CHEMBL1370426 | CC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/C=C\C[C@@H](O)[C@H](C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)/C=C\[C@@H]1C | [C][C][Branch1][C][C][C@@H1][O][C][=Branch1][C][=O][/C][=C][\C][=C][/C][=C][\C][=C][/C][=C][\C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][/C][=C][\C@@H1]... | C12OC(=O)C=CC=CC=CC=CC=CCC(O)C(C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C=CC1C.CC2C |
CHEMBL1370427 | Cc1ccc(C)c(CN2C(=O)c3ccccc3S(=O)(=O)c3ccc(C(=O)N4CCN(C)CC4)cc32)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][Ring2][Ring1][O][=C][Ring2][Ring2][Ring1] | C7N1C(=O)c2ccccc2S(=O)(=O)c2ccc6cc21.Cc1ccc(C)c7c1.N15CCN(C)CC1.C56=O |
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