ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4944955 | Cc1cc(N2C3CCC2c2ccccc23)nc(C)n1 | [C][C][=C][C][Branch2][Ring1][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][C][Branch1][C][C][=N][Ring2][Ring1][C] | N14C2CCC1c1ccccc12.Cc1cc4nc(C)n1 |
CHEMBL4944956 | CC(C)N1CC(=O)N(Cc2ccc(N(C)C)nc2)C1=O | [C][C][Branch1][C][C][N][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][Ring1][S][=O] | N14CC(=O)N5C1=O.c16ccc3nc1.CC4C.N3(C)C.C56 |
CHEMBL4944957 | CC1CC1c1ccc(CN(C)C(=O)c2ccc(N3CCCC3=O)cc2)o1 | [C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][O][Ring2][Ring1][=Branch1] | c16ccc8cc1.c19ccc7o1.N18CCCC1=O.CC1CC19.N45C.C46=O.C57 |
CHEMBL1367851 | CCOC(=O)C(NS(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OCC(C)C)OCC(C)C | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][P][=Branch1][C][=O][Branch1][Branch2][O][C][C][Branch1][C][C][C][O][C][C][Branch1][C][C][C] | C2(=O)C6(C(F)(F)F)P(=O)(O4)O5.S7(=O)(=O)c1ccc(C)cc1.C4C(C)C.C5C(C)C.CC3.O23.N67 |
CHEMBL1367852 | O=C(O)c1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1O | [O][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][O] | S4(=O)(=O)c1cccc2cccnc12.c16cc5ccc1O.O=C6O.N45 |
CHEMBL1367985 | CCN(Cc1ccccc1)C(=S)NC(=O)c1ccccc1Br | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c15ccccc1Br.N34C(=S)N2.c16ccccc1.C25=O.CC3.C46 |
CHEMBL1367986 | O=C1/C(=C/c2ccco2)SC(=S)N1CCC(=O)N1CCCCC1CCO | [O][=C][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][O][Ring1][Branch1][S][C][=Branch1][C][=S][N][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O] | O=C1C=4SC(=S)N15.N13CCCCC16.C=4c1ccco1.C5CC3=O.C6CO |
CHEMBL1367987 | COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12 | [C][O][C][=Branch1][C][=O][C@@][C][C][C][C][N][Ring1][=Branch1][C@H1][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C@@H1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][Ring2][Ring1][O] | C125CCCCN1C6C1C(=O)N(C)C(=O)C12.c16ccc7cc1.c17ccccc1.C45=O.CO4 |
CHEMBL4944974 | O=c1n(-c2ccc(Cl)cc2)c(=O)n2n1C1CCC2C1 | [O][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][N][Ring1][=N][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | O=c1n3c(=O)n2n1C1CCC2C1.c13ccc(Cl)cc1 |
CHEMBL4944975 | C[C@H](NC(=O)CCCn1cnnn1)C(C)(C)O | [C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][N][C][=N][N][=N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][O] | CC3C(C)(C)O.C2(=O)CCC4.n14cnnn1.N23 |
CHEMBL1367989 | Cc1ccc(C)c(N2CCN(C(=S)Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][P][N][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=S][N][C][=C][C][=C][N][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Branch1][C][C][C][Ring1][=C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][O][=C][Ring2][Ring2][C] | c18ccc2nc6cc(C)c2c1.N17CCN(C(=S)N8)CC1.Cc1ccc(C)c7c1.N16CCN(C)CC1 |
CHEMBL1368256 | CN1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1 | [C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][C][Ring2][Ring1][Ring1] | CN1CCN4CC1.c15cc6on1.c16ccccc1.C45=O |
CHEMBL4944992 | Cc1cc(C)cc(OS(=O)(=O)CCCN2CCN(C)CC2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | Cc1cc3cc(C)c1.O3S(=O)(=O)CCC4.N14CCN(C)CC1 |
CHEMBL4944993 | Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C1 | [C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring1][S][C@@H1][C][=C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Ring1][S] | C3(=O)CC(C)(C)CC(=O)O.Cc1nn6c(C)c17.c16ccc5cc1.C17C=CC4C1.C5(F)(F)F.N34 |
CHEMBL4944994 | COc1ccccc1[C@@H](C)CC(=O)OCc1nc2cc(C(F)(F)F)ccc2o1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][Ring1][=N] | c16nc2cc8ccc2o1.c15ccccc17.C7(C)CC3=O.C8(F)(F)F.CO5.O34.C46 |
CHEMBL1368388 | Cc1ccc(SCC(=O)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][C][Ring1][N][=C][Ring1][S][C][=C][Ring2][Ring1][O] | c17ccc2oc9nc2c1.Cc1ccc8cc1.c19cccc(C)c1.C6C5=O.S68.N57 |
CHEMBL1368389 | O=C(CN1CCN(Cc2ccccc2F)C1=O)NCc1cccnc1 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | N15CCN6C1=O.c17ccccc1F.c18cccnc1.O=C3C5.C67.N34.C48 |
CHEMBL1368390 | Cc1ccc(CNC(=O)CSCc2ccc(F)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc7cc1.c18ccc(F)cc1.C3(=O)C5.C47.N34.S56.C68 |
CHEMBL1368391 | CCn1c2c(c(C)cc1=O)C(=O)CC(C)(C)C2 | [C][C][N][C][=C][Branch1][#Branch2][C][Branch1][C][C][=C][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=C] | n13c2c(c(C)cc1=O)C(=O)CC(C)(C)C2.CC3 |
CHEMBL4945004 | COc1ccc(Cl)cc1-c1ccnc(O)c1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1] | c12ccc(Cl)cc13.c13ccnc(O)c1.CO2 |
CHEMBL4945005 | CO[C@@H](C)c1ccc(-c2cnc3nnc(C)n3c2)cc1 | [C][O][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][P][C][C][=N][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=Ring1][#Branch2][C][=C][Ring1][S] | c16cnc2nnc(C)n2c1.c15ccc6cc1.C45C.CO4 |
CHEMBL4945006 | Cc1cccc2c1OCC[C@@H]2NC(=O)Cn1cccc(C)c1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=O] | Cc1cccc2c1OCCC2N3.n14cccc(C)c1=O.C3(=O)C4 |
CHEMBL1368392 | COC(=O)c1c(SCC(=O)Nc2cc(OC)cc(OC)c2)[nH]c2ccc(C)cc2c1=O | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch2][=O] | c19c%10[nH]c2ccc(C)cc2c1=O.c18cc5cc6c1.C7C4=O.C39=O.CO3.S7%10.N48.O5C.O6C |
CHEMBL1368393 | Fc1ccc(-c2noc3ncnc(N4CCN(c5ccccc5)CC4)c23)cc1 | [F][C][=C][C][=C][Branch2][Ring2][Branch1][C][=N][O][C][=N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C][C][=C][Ring2][Ring1][O] | c18noc2ncnc6c12.Fc1ccc8cc1.N16CCN7CC1.c17ccccc1 |
CHEMBL1309944 | Cc1cccc(C)c1OCC(=O)NNC(=O)CCNC(=O)c1ccc(Br)cc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | C3C(=O)NNC(=O)CC5.Cc1cccc(C)c14.c16ccc(Br)cc1.C26=O.O34.N25 |
CHEMBL4945019 | OCCNc1nc(Nc2ccc(F)cc2)c2nn[nH]c2n1 | [O][C][C][N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][=N][NH1][C][Ring1][Branch1][=N][Ring1][P] | c14nc5c2nn[nH]c2n1.c16ccc(F)cc1.OCC3.N34.N56 |
CHEMBL4945020 | COc1ccc(-c2nn3c(N4CCN(C)CC4)cc(C)nc3c2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Branch1][C][C][=N][C][Ring1][=C][=C][Ring1][P][C][C][=C][Ring2][Ring1][Branch2][O][C] | c18nn2c7cc(C)nc2c1C.c15ccc8cc16.N17CCN(C)CC1.CO5.O6C |
CHEMBL4945021 | Cc1n[nH]c(C)c1CC(=O)N[C@H](c1ncc[nH]1)C(C)C | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][Branch1][C][C][C] | Cc1n[nH]c(C)c15.C34C(C)C.c14ncc[nH]1.C5C2=O.N23 |
CHEMBL4945023 | COC(=O)C1CCCN1CC(=O)N1C(C)CCCC1C | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C] | N13C(C)CCCC1C.C15CCCN14.C4C3=O.C25=O.CO2 |
CHEMBL4945025 | COc1ccc(CCNC(=O)Cn2ncc(N(C)C)cc2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][N][N][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | n17ncc6cc1=O.c14ccc8cc1.C3(=O)C7.C8C5.N6(C)C.CO4.N35 |
CHEMBL4945026 | CN1C(=O)c2ccc(NC(=O)c3cc4c(s3)CCCCC4)cc2C1=O | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O] | CN1C(=O)c2ccc6cc2C1=O.c17cc2c(s1)CCCCC2.C57=O.N56 |
CHEMBL4945028 | COc1cccc(CN2CCCn3cccc3[C@H]2c2cccc(OC)c2OC)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][N][C][C][C][N][C][=C][C][=C][Ring1][Branch1][C@H1][Ring1][#Branch2][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][O][O][C] | N18CCCn2cccc2C1c1cccc5c16.c14cccc9c17.CO4.C89.O5C.O6C.O7C |
CHEMBL1309945 | COc1cc2c(cc1OC)CN(C(=O)c1cc(S(=O)(=O)N3CCOCC3)c(Cl)cc1Cl)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][S][Cl][C][C][Ring2][Ring1][=N] | c15cc2c(cc16)CN4CC2.c18cc(S7(=O)=O)c(Cl)cc1Cl.N17CCOCC1.C48=O.CO5.O6C |
CHEMBL1309946 | Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21 | [C][N][C][=C][Branch1][#C][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1cc(C=4)c2ccccc21.c13ccccc1.C=4C3=O |
CHEMBL1309947 | Cc1cc(NC(=O)CCC(=O)N(CC(=O)NCC2CCCO2)c2ccc3c(c2)OCCO3)no1 | [C][C][=C][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][O][Ring2][Ring1][P] | c1%10ccc2c(c1)OCCO2.C4(=O)CCC5=O.Cc1cc9no1.C1%11CCCO1.C7C6=O.N57%10.N49.N68.C8%11 |
CHEMBL4945047 | Cc1ccc2nc(CCCNC(=O)c3cnn[nH]3)oc2c1 | [C][C][=C][C][=C][N][=C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2nc7oc2c1.c16cnn[nH]1.C7CC5.C46=O.N45 |
CHEMBL4945048 | Cc1cccc(-c2noc(-c3sccc3NC(=O)c3n[nH]c4ccccc34)n2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=N][O][C][Branch2][Ring1][#Branch2][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N] | c17n[nH]c2ccccc12.Cc1cccc9c1.c19noc8n1.c18sccc16.C57=O.N56 |
CHEMBL4945049 | CCOC(=O)c1sc(NC2CCCC2)nc1C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][=N][C][=Ring1][O][C][Branch1][C][F][Branch1][C][F][F] | c17sc5nc18.C16CCCC1.C8(F)(F)F.C37=O.CC4.O34.N56 |
CHEMBL1309949 | Cc1ccc(C)c(N2C(=N)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=N][S][/C][=Branch2][Ring1][Branch2][=C][\C][=C][C][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][=C][C][Ring2][Ring1][Branch1][=O][=C][Ring2][Ring1][=N] | Cc1ccc(C)c7c1.N17C(=N)SC=6C1=O.C=6c1ccc8o1.c18ccccc15.C5(=O)O |
CHEMBL1310295 | CCC(Sc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1)C(=O)O | [C][C][C][Branch2][Ring2][C][S][C][C][=C][C][=N][N][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][Ring1][#C][N][=Ring2][Ring1][Ring1][C][=Branch1][C][=O][O] | c17ccc2nnc8n2n1.c18ccc4c5c1.CCC6C(=O)O.S67.O4C.O5C |
CHEMBL1310296 | CCOc1cc(CNc2cccc3[nH]c(C)nc23)ccc1OC | [C][C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][C][NH1][C][Branch1][C][C][=N][C][Ring1][#Branch2][=Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][O][C] | c18cccc2[nH]c(C)nc12.c15cc9ccc16.CC4.O45.C79.N78.O6C |
CHEMBL1310297 | CN1C(=O)/C(=C\c2cc(N=Nc3ccccc3)ccc2O)SC1=S | [C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][#Branch1][=C][\C][=C][C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O][S][C][Ring2][Ring1][=Branch1][=S] | C=4c1cc(N=Nc2ccccc2)ccc1O.CN1C(=O)C=4SC1=S |
CHEMBL4945070 | Cc1cc(C(=O)N(C)C2CC2)nn1C(F)F | [C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1][=N][N][Ring1][N][C][Branch1][C][F][F] | Cc1cc5nn16.C35=O.N34C.C14CC1.C6(F)F |
CHEMBL4945071 | COCCn1ccc(NC(=O)C(=O)NC[C@H](O)c2ccccc2C)n1 | [C][O][C][C][N][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | c19ccccc1C.n18ccc7n1.C3(=O)C4=O.C6C9O.C5C8.CO5.N37.N46 |
CHEMBL4945072 | COC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cn2nc(C)cc2C)[nH]n1 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][NH1][N][=Ring1][=N] | C3(=O)C5CC(C)C.n17nc(C)cc1C.c16cc8[nH]n1.C46=O.CO3.N45.C78 |
CHEMBL4945073 | CCc1ncnc(N2CC[C@H](c3ncccn3)C2)c1F | [C][C][C][=N][C][=N][C][Branch2][Ring1][C][N][C][C][C@H1][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O][=C][Ring1][P][F] | c15ncnc4c1F.N14CCC6C1.c16ncccn1.CC5 |
CHEMBL1310298 | CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1C | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring1][S][C] | c15nn6c(=O)c(C#N)c1C.c16ccc(Cl)cc1.C35=O.CC4.O34 |
CHEMBL1310300 | Cc1cccc(-n2nc(C(=O)Nc3ccccc3)n3c(=O)cc(-c4ccccc4)nc23)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][O][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch2][Ring1][=N][=C][Ring2][Ring1][#C] | n18nc7n2c(=O)cc9nc12.Cc1cccc8c1.c16ccccc1.c19ccccc1.C57=O.N56 |
CHEMBL1305093 | COc1cc2c(cc1OC)CC(=O)NC=C2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][C][=C][Ring1][N] | c13cc2c(cc14)CC(=O)NC=C2.CO3.O4C |
CHEMBL4945090 | Cc1ccc(Br)cc1CNC(=O)NCCCO | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][O] | Cc1ccc(Br)cc16.C5CCO.C23=O.C46.N24.N35 |
CHEMBL4945091 | NC(=O)c1cc2c(nc1-c1ccc(C(=O)N3CCOCC3)cc1)CCC2 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][C][Ring2][Ring1][Branch1] | c15cc2c(nc17)CCC2.c17ccc6cc1.N14CCOCC1.NC5=O.C46=O |
CHEMBL4945092 | CCn1cc(CNC(=O)Nc2c(C)c(-c3ccccc3)nn2C)c(C)n1 | [C][C][N][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][N][C][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] | c17c(C)c%10nn1C.n18cc9c(C)n1.c1%10ccccc1.C45=O.CC8.C69.N46.N57 |
CHEMBL4945093 | Cc1ccc(-c2ccc(CNCc3cnc4n3CCCC4)o2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][P][C][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c18cnc2n1CCCC2.Cc1ccc9cc1.c19ccc7o1.C57.N56.C68 |
CHEMBL1305094 | CC(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1] | c17cc(S6(=O)=O)ccc18.N16CCOCC1.N18CCOCC1.C5CC4=O.CC3=O.N35.N47 |
CHEMBL1306988 | CCOc1ccc2nc(O)c(CN(CCc3ccccc3)C(=O)N3CCCC3)cc2c1 | [C][C][O][C][=C][C][=C][N][=C][Branch1][C][O][C][Branch2][Ring1][#Branch2][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N] | c17ccc2nc(O)c%10cc2c1.c1%11ccccc1.N15CCCC1.N489.C9C%11.C45=O.CC6.O67.C8%10 |
CHEMBL1306989 | Cc1ccccc1C(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=Ring2][Ring1][Ring1] | c17ccc2c(c1)OCCO2.Cc1ccccc18.c16ccccc1%10.c1%10nnn9n1.C9C5=O.C48=O.N46.N57 |
CHEMBL1307117 | Cc1nc(CCN2C(=O)c3ccccc3C2=O)cs1 | [C][C][=N][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][S][Ring2][Ring1][C] | N14C(=O)c2ccccc2C1=O.Cc1nc5cs1.C5C4 |
CHEMBL4945107 | CCc1nnsc1C(=O)N1CCCN(C(C)=O)CC1 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][#Branch2] | N12CCCN3CC1.c15nnsc14.C24=O.C3(C)=O.CC5 |
CHEMBL4945108 | Cc1cc(Cl)c(C(=O)N2CCC[C@H](c3n[nH]c(=O)o3)C2)cc1C | [C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][O][C][=N][NH1][C][=Branch1][C][=O][O][Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][C] | Cc1cc(Cl)c5cc1C.N14CCCC6C1.c16n[nH]c(=O)o1.C45=O |
CHEMBL4945109 | CC1(C)C2CC=C(COCC(O)CNCc3ccccc3)C1C2 | [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][Ring1][C][O][C][C][Branch1][C][O][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][Ring2] | CC1(C)C2CC=C(C4)C1C2.c18ccccc1.C5C(O)C6.O45.N67.C78 |
CHEMBL4945110 | C[C@@H](C(=O)Nc1ccc(F)cc1)N1CCC(NS(=O)(=O)c2cccs2)CC1 | [C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][#C] | S5(=O)(=O)c1cccs1.c16ccc(F)cc1.N14CCC7CC1.CC4C3=O.N36.N57 |
CHEMBL4945111 | CC(C)(C)[C@@H]1NC(=O)N(Cc2cc(Br)c3c(c2)OCCO3)C1=O | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][C][=O] | c16cc(Br)c2c(c1)OCCO2.C15NC(=O)N4C1=O.CC5(C)C.C46 |
CHEMBL4945112 | COC1(CNC2CC(c3ccc(F)cc3)C2)CCOCC1 | [C][O][C][Branch2][Ring1][=Branch1][C][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][C][C][O][C][C][Ring2][Ring1][Ring1] | C147CCOCC1.c18ccc(F)cc1.C16CC8C1.CO4.C57.N56 |
CHEMBL4945113 | Cc1cc2oc(C(=O)N3CCC(c4nc5ccccc5o4)CC3)c(C)c2cc1Cl | [C][C][=C][C][O][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][#C][=C][Branch1][C][C][C][=Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][Cl] | Cc1cc2oc7c(C)c2cc1Cl.c18nc2ccccc2o1.N16CCC8CC1.C67=O |
CHEMBL1307119 | O=c1[nH]c(O)c(C2NCCc3ccccc32)c(=O)n1C1CCCCC1 | [O][=C][NH1][C][Branch1][C][O][=C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][C][C][C][C][Ring1][=Branch1] | O=c1[nH]c(O)c(C2NCCc3ccccc32)c(=O)n14.C14CCCCC1 |
CHEMBL1307121 | c1ccc(C2NCCn3cccc32)cc1 | [C][=C][C][=C][Branch1][=C][C][N][C][C][N][C][=C][C][=C][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring1][#C] | c1ccc(C2NCCn3cccc32)cc1 |
CHEMBL1307122 | CCOc1cc(Br)ccc1S(=O)(=O)N1CCC(C(N)=O)CC1 | [C][C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | c13cc(Br)ccc1S4(=O)=O.N14CCC5CC1.C5(N)=O.CC2.O23 |
CHEMBL4945130 | C[C@H](NC(=O)CC(F)(F)F)c1ccccc1 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CC(F)(F)F.c14ccccc1.CC34.N23 |
CHEMBL1307123 | CCOc1cc(S(=O)(=O)N(CC)CC)ccc1Cl | [C][C][O][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][=C][Cl] | c13cc(S6(=O)=O)ccc1Cl.N456.CC2.O23.C4C.C5C |
CHEMBL1160712 | Oc1ccc(CCNC[C@H](O)COc2cccc3ccccc23)cc1 | [O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | c15cccc2ccccc12.Oc1ccc8cc1.C7C(O)C4.C8C6.N67.O45 |
CHEMBL1160657 | C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2NC(=O)[C@@H]2[C@@H](O)[C@@H](O)CN2C(=O)CCCC(=O)O)C(O)C(O)[C@@H]1O | [C][C@@H1][O][C@@H1][Branch2][Ring2][Branch2][O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][C][Branch1][C][O][C@@H1][Ring2][Ring1][P][O] | CC1OC5C(O)C(O)C1O.C18C(O)C(O)CN14.C4(=O)CCCC(=O)O.C16CCCCC17.C38=O.O56.N37 |
CHEMBL1876928 | Cc1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1] | Cc1cccc6c1.c17cccnc1.C4C3=O.S5(C)(=O)=O.N456.N37 |
CHEMBL4945143 | Cc1cc(O)nc(C(C)N2CCOC(C(C)(C)C)C2)n1 | [C][C][=C][C][Branch1][C][O][=N][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | Cc1cc(O)nc5n1.N13CCOC4C1.C4(C)(C)C.C35C |
CHEMBL1876929 | O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][N][C][=Branch1][C][=O][S][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc(S5(=O)=O)cc1.N18C(=O)SC=7C1=O.C=7c1cccnc1.N15CCCC1.O=C36.C4C8.N34 |
CHEMBL1876930 | OCC[C@H]1C[C@@H](O)[C@H](O)[C@]2(CCc3ccccc3CO2)O1 | [O][C][C][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@][Branch1][#C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][O][O][Ring2][Ring1][C] | C14CC(O)C(O)C2(CCc3ccccc3CO2)O1.OCC4 |
CHEMBL1876931 | CCc1ccc(C(=O)c2ccccc2C(=O)O)s1 | [C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][S][Ring1][S] | c14ccccc15.c16ccc3s1.C34=O.C5(=O)O.CC6 |
CHEMBL1310065 | COc1ccc(CCNC(=O)CC2SC(NCCc3ccccc3)=NC2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][N][C][=Branch1][C][=O][C][C][S][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][=C][=O][C][=C][Ring2][Ring1][O][O][C] | c15ccc%10cc16.C19SC(N8)=NC1=O.c1%11ccccc1.C4(=O)C9.C%10C7.C8C%11.CO5.N47.O6C |
CHEMBL4945165 | CC(C)[C@@H](NC(=O)C1CCC(F)(F)CC1)C(=O)O | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][=Branch1][C][=O][O] | C14CCC(F)(F)CC1.CC(C)C3C(=O)O.C24=O.N23 |
CHEMBL1310066 | COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3nc2O)C(=O)NC2CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][C][N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][P] | c15cc2cc8c9cc2nc1O.c17ccc%13cc1.C1%12CCCCC1.N4%10%11.C46=O.CO7.C%10%13.C%115.O8C.O9C.N6%12 |
CHEMBL1308424 | Cc1cc(O)nc(SCC(=O)N2c3ccccc3CC2C)n1 | [C][C][=C][C][Branch1][C][O][=N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][=N][Ring2][Ring1][Branch1] | N14c2ccccc2CC1C.Cc1cc(O)nc6n1.C5C4=O.S56 |
CHEMBL1308425 | O=C(O)CCCn1cc(NC(=O)c2ccc(F)cc2)cn1 | [O][=C][Branch1][C][O][C][C][C][N][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring1][#C] | c15ccc(F)cc1.O=C(O)CCC6.n16cc4cn1.C35=O.N34 |
CHEMBL4945184 | COCc1cccc(CC(=O)NCc2c[nH]c(=O)[nH]2)c1 | [C][O][C][C][=C][C][=C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][=C][Ring1][P] | c17cccc8c1.c16c[nH]c(=O)[nH]1.C8C3=O.CO4.C47.N35.C56 |
CHEMBL4945185 | CCc1nc(C)c(CN2CCC[C@H](N(C)CCc3ccc(OC)c(OC)c3)C2)[nH]1 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][NH1][Ring2][Ring1][O] | c1%11ccc4c5c1.c19nc(C)c%10[nH]1.N16CCCC8C1.N78C.C7C%11.CC9.C6%10.O4C.O5C |
CHEMBL4945186 | Cc1ccc(C(=O)NCCN(CCN2CCOCC2)C(=O)c2ccc(C)s2)s1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][S][Ring2][Ring1][O] | Cc1ccc9s1.N18CCOCC1.c1%10ccc(C)s1.C39=O.C5C6.N467.C7C8.C4%10=O.N35 |
CHEMBL1308427 | N#CCC(=N)N1CCN(c2cccc(Cl)c2)CC1 | [N][#C][C][C][=Branch1][C][=N][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N] | N#CCC(=N)N1CCN3CC1.c13cccc(Cl)c1 |
CHEMBL1308429 | CCC(C)(C)NC(=O)C(c1ccc(F)cc1)N(Cc1ccco1)C(=O)c1cnccn1 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | c19ccc(F)cc1.c17cnccn1.CCC4(C)C.C2(=O)C59.c18ccco1.N356.C37=O.N24.C68 |
CHEMBL1308430 | COCCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)C(C(=O)OC)=C1C | [C][O][C][C][C][N][C][=Branch1][C][=O][/C][=Branch1][P][=C][\C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2][C] | N17C(=O)C=6C(C4=O)=C1C.C=6c1ccc2c(c1)OCO2.C5CC7.CO5.O4C |
CHEMBL4945196 | OCCC1(CNC[C@H](O)c2ccccc2F)CCC1 | [O][C][C][C][Branch1][P][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][S] | c17ccccc1F.C156CCC1.C4C7O.OCC5.C36.N34 |
CHEMBL4945197 | Cc1cccc(NC(=O)NC2CCN([C@@H](C)c3ccncc3)CC2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Branch2] | Cc1cccc7n1.C18CCN6CC1.c19ccncc1.C45=O.C69C.N47.N58 |
CHEMBL4945198 | O=C(Nc1ccc2c(n1)CCC2)N1CC(O)CC1c1ccccc1 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc2c(n1)CCC2.N14CC(O)CC16.c16ccccc1.O=C34.N35 |
CHEMBL4945199 | C[C@@H]1CN(C(=O)N[C@H]2CC[C@H](c3nccc(O)n3)CC2)C[C@H](C)O1 | [C][C@@H1][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][N][C][=N][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1][C][C][Ring1][=N][C][C@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1] | CC1CN4CC(C)O1.C16CCC7CC1.c17nccc(O)n1.C45=O.N56 |
CHEMBL1308431 | COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCCC3)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2] | S8(=O)(=O)c1ccc7cc1.c16ccc9cc1.N14CCCC1.C5C4=O.CO6.N89.O57 |
CHEMBL1308432 | CCn1c(=O)c(C(=O)Nc2ncccc2C)c(O)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n16c(=O)c5c(O)c2ccccc21.c14ncccc1C.C35=O.CC6.N34 |
CHEMBL1306995 | CCn1c(=O)cc(OCC(=O)NCCC(C)C)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n17c(=O)cc5c2ccccc21.C6CC(C)C.C4C3=O.CC7.O45.N36 |
CHEMBL4945225 | CN(CCc1nccs1)Cc1cn[nH]c1 | [C][N][Branch1][#Branch2][C][C][C][=N][C][=C][S][Ring1][Branch1][C][C][C][=N][NH1][C][=Ring1][Branch1] | c14nccs1.c15cn[nH]c1.CN23.C2C4.C35 |
CHEMBL4945226 | Cn1cc(CN(C(=O)CN2C(=O)COc3cccnc32)C2CCCCC2)cn1 | [C][N][C][=C][Branch2][Ring2][Ring2][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring2][Ring1][O] | C4(=O)CN1C(=O)COc2cccnc21.Cn1cc7cn1.C16CCCCC1.N456.C57 |
CHEMBL4945227 | CCOC(=O)c1ccc2nc(C)cc(Nc3ccc(Cl)cc3C)c2c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c18ccc2nc(C)cc6c2c1.c17ccc(Cl)cc1C.C48=O.CC5.O45.N67 |
CHEMBL4945228 | CN1C[C@@H]2CCC[C@H]1CN(c1cc(C(N)=O)ccn1)C2 | [C][N][C][C@@H1][C][C][C][C@H1][Ring1][#Branch1][C][N][Branch1][S][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][=N][Ring1][=Branch2][C][Ring1][P] | CN1CC2CCCC1CN3C2.c13cc4ccn1.C4(N)=O |
CHEMBL4945229 | COc1ccc(Cl)cc1C(O)CNC1CCCn2ccnc21 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][N][C][C][C][C][N][C][=C][N][=C][Ring1][Branch1][Ring1][=Branch2] | N4C1CCCn2ccnc21.c13ccc(Cl)cc15.C5(O)C4.CO3 |
CHEMBL4945230 | CC(=O)c1ccc(-c2ccc(C(=O)NCC3(O)CCCCCC3)o2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | C18(O)CCCCCC1.c17ccc9cc1.c19ccc6o1.CC7=O.C46=O.N45.C58 |
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