ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1366533 | Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1 | [C][C][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=C][=N][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | Cc1ccc2cc(C#N)c6nc2c1.N16CCCN5CC1.C17CCCO1.C57=O |
CHEMBL1366534 | COc1ccc(OCCCn2c(=O)oc3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | n17c(=O)oc2ccccc21.c15ccc6cc1.C4CC7.CO5.O46 |
CHEMBL1309491 | CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccccc3)C2=O)cc1 | [C][C][C][O][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C][Branch2][Ring1][=C][N][Branch1][#C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][S] | N1%12C(=O)CC9C1=O.c16ccc%12cc1.c1%11ccc7cc1.c1%10ccccc1.CCC5.N489.C8C%11.C4%10=O.O56.O7C |
CHEMBL1309492 | CSc1nnc(-c2cnccn2)n1C | [C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C] | c13nnc4n1C.c14cnccn1.CS3 |
CHEMBL4942800 | CCn1nc(C(=O)N2CCC2)c2ccccc2c1=O | [C][C][N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O] | n15nc4c2ccccc2c1=O.N13CCC1.C34=O.CC5 |
CHEMBL1309494 | CCOC(=O)C(Cc1c(F)cccc1Cl)c1ccnc2nc(N)nn12 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][#Branch2][Ring1][=Branch1] | c15ccnc2nc(N)nn12.c16c(F)cccc1Cl.C3(=O)C5C6.CC4.O34 |
CHEMBL1309495 | CCOc1ccccc1CNS(=O)(=O)c1cc(-c2cc(C)no2)ccc1C | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][C][=C][Ring1][N][C] | S6(=O)(=O)c1cc8ccc1C.c14ccccc17.c18cc(C)no1.CC3.O34.C57.N56 |
CHEMBL1309496 | COC(=O)NCC12CC3CC(C1)CC(CNC(=O)OC)(C3)C2 | [C][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][=Branch2][C][N][C][=Branch1][C][=O][O][C][Branch1][Ring2][C][Ring1][=N][C][Ring1][S] | C12%10CC3CC(C1)CC%11(C3)C2.C46=O.C57=O.CO4.N68.C8%10.C9%11.N79.O5C |
CHEMBL1309924 | Oc1ccc(Cl)cc1CNn1cnnc1 | [O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][N][C][=N][N][=C][Ring1][Branch1] | Oc1ccc(Cl)cc12.C2Nn1cnnc1 |
CHEMBL1309926 | Oc1nc(N2CCN(c3ccccc3)CC2)nc2c1CCC2 | [O][C][=N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][C][=C][Ring2][Ring1][C][C][C][C][Ring1][Branch1] | Oc1nc4nc2c1CCC2.N14CCN5CC1.c15ccccc1 |
CHEMBL1310273 | CCNc1nc(NCC)n2c(SCC(=O)c3ccc(C(C)C)cc3)nnc2n1 | [C][C][N][C][N][=C][Branch1][Ring2][N][C][C][N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][=Branch2] | c17nc8n2c%11nnc2n1.c19ccc%10cc1.C6C9=O.C%10(C)C.CC4.N47.N58.C5C.S6%11 |
CHEMBL1310274 | NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)nc2ccccc12 | [N][N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | c15cc6nc2ccccc12.C126CC3CC(CC(C3)C1)C2.NNC5=O |
CHEMBL1306721 | Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)no1 | [C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][Ring1][N][=O][=N][O][Ring2][Ring1][Branch2] | c16ccc2c(c1)C(=O)N7C2=O.Cc1cc5no1.C7CC(C)C.C46=O.N45 |
CHEMBL4942908 | Cc1ncsc1CN(C)S(=O)(=O)c1cncc(Cl)c1 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | S3(=O)(=O)c1cncc(Cl)c1.Cc1ncsc14.N23C.C24 |
CHEMBL4942910 | COc1ccc(S(=O)(=O)N[C@H]2CO[C@@H](CN3CCC(F)(F)C3)[C@@H]2O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][O][C@@H1][Branch1][#C][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C@@H1][Ring1][=N][O][C][=C][Ring2][Ring1][Branch2] | c14ccc(S6(=O)=O)cc1.C17COC8C1O.N15CCC(F)(F)C1.CO4.N67.C58 |
CHEMBL4942911 | COCCC(=O)NCCn1cc(-c2nc(-c3ccsc3)no2)nn1 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][N][C][=C][Branch1][P][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][N][=N][Ring1][#C] | n17cc8nn1.c18nc9no1.C5CC4=O.c19ccsc1.C6C7.CO5.N46 |
CHEMBL4942912 | C[C@H](O)CCNc1ccc(Br)cc1C#N | [C][C@H1][Branch1][C][O][C][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][#N] | c13ccc(Br)cc1C#N.CC(O)CC2.N23 |
CHEMBL4942913 | CCC(NC(=O)NC1CC2OCCCC12)c1ccc(F)cc1F | [C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][Ring1][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | C16CC2OCCCC12.c17ccc(F)cc1F.CCC57.C34=O.N35.N46 |
CHEMBL4942914 | Nc1nc(N2CCN(C3CCCCC3)CC2)ncc1C(=O)NCc1ccccc1F | [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][=N][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Nc1nc6ncc18.N16CCN7CC1.c19ccccc1F.C17CCCCC1.C48=O.N45.C59 |
CHEMBL1306852 | Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2nonc2C)C1 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][O][N][=C][Ring1][Branch1][C][C][Ring1][=C] | Cc1cc(Cl)ccc16.C15CCCN3C1.c14nonc1C.C56=O.C34=O |
CHEMBL1306854 | COc1ccccc1CN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][=Branch1] | N15CN6c2nc3ccccc3nc21.S6(=O)(=O)c1ccccc1.c14ccccc17.CO4.C57 |
CHEMBL4942978 | CC(C)[C@@H](C(=O)NCCS(N)(=O)=O)c1cccc(Cl)c1 | [C][C][Branch1][C][C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | CC(C)C4C2=O.c14cccc(Cl)c1.C3CS(N)(=O)=O.N23 |
CHEMBL4942980 | O=C(NCC12CCN(CC1)CC2)c1cc(F)c(Cl)cc1F | [O][=C][Branch1][P][N][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F] | c15cc(F)c(Cl)cc1F.C126CCN(CC1)CC2.O=C35.N34.C46 |
CHEMBL4942981 | Cc1noc(C[C@H]2CCCN(Cc3cnns3)C2)n1 | [C][C][=N][O][C][Branch2][Ring1][Ring2][C][C@H1][C][C][C][N][Branch1][=Branch2][C][C][=C][N][=N][S][Ring1][Branch1][C][Ring1][N][=N][Ring2][Ring1][C] | C17CCCN4C1.Cc1noc5n1.c16cnns1.C57.C46 |
CHEMBL4942982 | COCCN1CCC(c2n[nH]c(CNC(=O)OCc3ccccc3)n2)CC1 | [C][O][C][C][N][C][C][C][Branch2][Ring1][#Branch2][C][=N][NH1][C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P][C][C][Ring2][Ring1][#Branch1] | N18CCC%12CC1.c1%12n[nH]c%10n1.c1%11ccccc1.C6C8.C45=O.CO6.C9%10.N59.O47.C7%11 |
CHEMBL4942983 | CN(CCCN1CCCC1)C(=O)NCc1c(F)cc(F)c(F)c1F | [C][N][Branch1][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][F] | c17c(F)cc(F)c(F)c1F.N15CCCC1.C4CC5.CN24.C23=O.N36.C67 |
CHEMBL4942985 | O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccnc2ccccc12 | [O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch1][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | O=S(=O)(O3)c1ccnc2ccccc12.c13c(F)c(F)c(F)c(F)c1F |
CHEMBL1306855 | CC(C)(C)N=C(S)N1CCC(C(=O)c2ccc(F)cc2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][N][=C][Branch1][C][S][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | CC(C)(C)N=C(S)N1CCC3CC1.c14ccc(F)cc1.C34=O |
CHEMBL1306856 | COc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1][O][C] | c15ccc9cc16.c19csc7n1.N7C(=S)N4.c18cccs1.C48=O.CO5.O6C |
CHEMBL1306857 | O=C(CSc1nc2ccccc2n1-c1ccccc1)NCC1CCCO1 | [O][=C][Branch2][Ring1][Branch2][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][O][Ring1][Branch1] | c18nc2ccccc2n17.c17ccccc1.C16CCCO1.O=C3C5.S58.N34.C46 |
CHEMBL1088906 | CN1C(=O)NC(=O)[C@@]12Cc1cc3nc(Cn4c(=O)n(-c5ccccn5)c5ccccc54)oc3cc1C2 | [C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C@@][Ring1][#Branch1][C][C][=C][C][N][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][O][C][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][C][Ring2][Rin... | CN1C(=O)NC(=O)C12Cc1cc3nc7oc3cc1C2.n16c(=O)n8c2ccccc21.c18ccccn1.C67 |
CHEMBL1087216 | COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4cccc(CN(C)C)n4)c(OC)cc23)c(Cl)cc1Cl | [C][O][C][=C][C][Branch2][Ring2][#C][N][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][Branch2][Ring1][Ring1][/C][=C][/C][=C][C][=C][C][Branch1][#Branch1][C][N][Branch1][C][C][C][=N][Ring1][#Branch2][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][Ring2][=C][Branch1][C][Cl][C][=C][Ring2][Ring2][C... | c19c(C#N)cnc2cc(C=%10)c6cc12.c15cc8c(Cl)cc1Cl.C=%10c1cccc%11n1.N7(C)C.CO5.N89.C7%11.O6C |
CHEMBL4943061 | C=CCc1cc(C(=O)NCC)ccc1OC | [C][=C][C][C][=C][C][Branch1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Ring1][O][O][C] | c16cc5ccc13.C=CC6.C25=O.N24.C4C.O3C |
CHEMBL4943062 | C[C@H]1CCCN(Cc2cccc(C(=O)Nc3cnn4c3NCCC4)c2)C1 | [C][C@H1][C][C][C][N][Branch2][Ring1][S][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][N][C][=Ring1][Branch1][N][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch2] | c17cnn2c1NCCC2.CC1CCCN6C1.c19cccc8c1.C58=O.C69.N57 |
CHEMBL4943063 | CC(C)c1nnc([C@H]2CN(C(=O)c3cccc(Cl)c3)CC23CCOCC3)o1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][S][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=C][C][C][O][C][C][Ring1][=Branch1][O][Ring2][Ring1][Branch2] | C17CN4CC12CCOCC2.c15cccc(Cl)c1.c16nnc7o1.CC6C.C45=O |
CHEMBL4943064 | FC(F)(F)c1nc(NCCN2CCCOCC2)c2nc[nH]c2n1 | [F][C][Branch1][C][F][Branch1][C][F][C][=N][C][Branch1][=N][N][C][C][N][C][C][C][O][C][C][Ring1][#Branch1][=C][N][=C][NH1][C][Ring1][Branch1][=N][Ring2][Ring1][Ring1] | c16nc5c2nc[nH]c2n1.N14CCCOCC1.FC6(F)F.C3C4.N35 |
CHEMBL4943065 | CCOCCCNC(=O)[C@@H](c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)CNC(C)=O | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=O] | c15ccc2c(c1)OCO2.c14ccc(C)cc1.C3(=O)C%114.C9CC%10.C6(=O)C%13.N6%11%12.C7(C)=O.CC8.O89.N3%10.C%125.N7%13 |
CHEMBL4943066 | O=C(NC(c1ccccc1)c1ccccc1)c1cc(COc2c(F)cccc2F)on1 | [O][=C][Branch2][Ring1][Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][#C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][O][N][=Ring1][#C] | c15c(F)cccc1F.c19ccccc1.c1%10ccccc1.c17cc8on1.O=C37.C69%10.N36.C48.O45 |
CHEMBL4943067 | Cc1cnc(CNC(=O)c2cccc(S(=O)(=O)N3CCC3)c2)cn1 | [C][C][=C][N][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][Ring1][=N][C][=N][Ring2][Ring1][#Branch1] | c17cccc(S6(=O)=O)c1.Cc1cnc8cn1.N16CCC1.C47=O.C58.N45 |
CHEMBL4943068 | O=C(Cn1nnnc1CN1CCCCCC1)N1CCN(c2ccccc2)CC1 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][C][C][C][C][Ring1][#Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N14CCCCCC1.N13CCN5CC1.n16nnnc17.c15ccccc1.O=C3C6.C47 |
CHEMBL1876847 | COC(=O)C1=C(c2ccc(OC(F)(F)F)cc2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(O)CC1 | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C@@H1][C][C][C@H1][Ring2][Ring1][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | C3(=O)C1=C(c2ccc6cc2)CC2CCC1N24.N15CCC(O)CC1.O6C(F)(F)F.C45=O.CO3 |
CHEMBL1876848 | CCN(CC)C(S)=Nc1ccc(OC)cc1 | [C][C][N][Branch1][Ring1][C][C][C][Branch1][C][S][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | N34C(S)=Nc1ccc2cc1.CC3.C4C.O2C |
CHEMBL1876849 | c1ccc(NCc2nnc3n2CCCCC3)cc1 | [C][=C][C][=C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c16nnc2n1CCCCC2.c1ccc5cc1.N45.C46 |
CHEMBL1310020 | CCN(CC)S(=O)(=O)N1CCC(C(=O)NC(C)CCc2ccccc2)CC1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | N45S(=O)(=O)N1CCC7CC1.c18ccccc1.C6(C)CC8.C37=O.CC4.C5C.N36 |
CHEMBL4943122 | COc1ccc(OC)c([C@@H](O)CNc2ccncc2Cl)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][C@@H1][Branch1][C][O][C][N][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][Ring1] | c13ccc4c7c1.c16ccncc1Cl.C7(O)C5.CO3.O4C.N56 |
CHEMBL4943123 | C[C@H]1OCCN(C(=O)c2csc(-c3ccc(F)c(F)c3)n2)[C@@H]1C(N)=O | [C][C@H1][O][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring1][=N][C@@H1][Ring2][Ring1][Branch1][C][Branch1][C][N][=O] | CC1OCCN4C15.c17ccc(F)c(F)c1.c16csc7n1.C46=O.C5(N)=O |
CHEMBL4943124 | CC[C@@H]1Oc2ccc(NC(=O)Cc3ccccc3)cc2CN(CCOc2ccccc2)C1=O | [C][C][C@@H1][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=C][=O] | C19Oc2ccc7cc2CN8C1=O.c1%10ccccc1.c16ccccc1.C4(=O)C%10.C8C5.CC9.N47.O56 |
CHEMBL4943125 | Cc1cccc(NCC(=O)Nc2ccccc2)c1C(=O)N1CCCC1 | [C][C][=C][C][=C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | Cc1cccc6c18.c17ccccc1.N14CCCC1.C5C3=O.C48=O.N56.N37 |
CHEMBL1310021 | CC1CN(C(=O)COC(=O)C2(c3ccc(F)cc3)CCCC2)CC(C)O1 | [C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N][C][C][Branch1][C][C][O][Ring2][Ring1][=Branch2] | CC1CN5CC(C)O1.c18ccc(F)cc1.C178CCCC1.C5(=O)C6.C47=O.O46 |
CHEMBL1310038 | O=C(Cn1cc2c(n1)CCCC2)NCc1cccc(Cl)c1 | [O][=C][Branch1][P][C][N][C][=C][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | n15cc2c(n1)CCCC2.c16cccc(Cl)c1.O=C3C5.N34.C46 |
CHEMBL1310039 | CC(=O)OCC1(C)CN(c2ccccc2)N(C(C)=O)C1=O | [C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][#C][=O] | C16(C)CN(c2ccccc2)N4C1=O.CC3=O.C4(C)=O.O35.C56 |
CHEMBL1310041 | Cc1cccn2cc(-c3ccccc3)nc12 | [C][C][=C][C][=C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][Ring1][O] | Cc1cccn2cc4nc12.c14ccccc1 |
CHEMBL1310043 | COc1ccccc1C(=O)NCCSCc1ccccc1Cl | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13ccccc17.c18ccccc1Cl.C27=O.C4C5.CO3.N24.S56.C68 |
CHEMBL1310044 | CCCCCCCCNC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC | [C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | CCCCCCCC5.c18cccnc19.c17ccccc14.C6C3=O.C28=O.N25.S69.N37.O4C |
CHEMBL1310626 | COc1ccccc1-c1nnc(SC)n1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][Ring1][S][C][N][Ring1][#Branch1][C] | c12ccccc14.c14nnc3n1C.CO2.S3C |
CHEMBL4943256 | Cc1n[nH]c(C)c1CN(C)C[C@H]1CCCN(Cc2ccco2)C1 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C@H1][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N] | Cc1n[nH]c(C)c18.C17CCCN5C1.c16ccco1.N34C.C38.C47.C56 |
CHEMBL4943257 | CN(Cc1ccc(F)cc1)C(=O)c1ccc2nc(-c3ccccc3)cn2c1 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][O][C][=Ring1][#C] | c16ccc2nc8cn2c1.c17ccc(F)cc1.c18ccccc1.CN45.C46=O.C57 |
CHEMBL4943258 | O=C(NCc1ccc(-c2nccs2)cc1)c1ccc2c(c1)OCO2 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c16ccc7cc1.c17nccs1.O=C35.N34.C46 |
CHEMBL4943259 | CC(=O)c1ccc(N2CCCN(CC(C)C)CC2)nc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][N][=C][Ring1][P] | N14CCCN3CC1.c15ccc4nc1.C3C(C)C.CC5=O |
CHEMBL4943260 | C=CCNC(=O)C1(NC(=O)c2cc(Cn3cc(C)cn3)on2)CCCCC1 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][N][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][O][N][=Ring1][N][C][C][C][C][C][Ring2][Ring1][Branch1] | C179CCCCC1.c18cc%11on1.n1%10cc(C)cn1.C=CC6.C49=O.C58=O.N46.N57.C%10%11 |
CHEMBL4943261 | CCOC(=O)N1CCC(NC(=O)[C@H]2CC23CCN(Cc2ccc(O)c(OCC)c2)CC3)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring2][O][C][C][=C][Ring1][#Branch2][C][C][Ring1][P][C][C][Ring2][Ring1][N] | C1%13CC12CCN%11CC2.c15ccc(O)c%10c1.N16CCC%12CC1.C46=O.C7%13=O.CC8.O48.N7%12.C%115.O9%10.C9C |
CHEMBL1310627 | C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCc1ccncc1 | [C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][S][C][Ring1][=N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | C18N2C(=O)c3ccccc3C2SC1(C)C.c19ccncc1.CC6C5=O.C48=O.N46.N57.C79 |
CHEMBL1306729 | Nc1ccc(CCS(N)(=O)=O)cc1 | [N][C][=C][C][=C][Branch1][O][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][N] | Nc1ccc2cc1.C2CS(N)(=O)=O |
CHEMBL1306730 | COc1cc(OC)c(C(=O)O/N=C(\N)c2ccccc2)cc1OC | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][O][/N][=C][Branch1][C][\N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | O3N=C(N)c1ccccc1.c14cc5c7cc16.C37=O.CO4.O5C.O6C |
CHEMBL1306731 | CC(=O)C(Sc1nn(C)c(=S)s1)C(=O)Nc1ccccc1 | [C][C][=Branch1][C][=O][C][Branch1][#C][S][C][=N][N][Branch1][C][C][C][=Branch1][C][=S][S][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(=O)C3C2=O.c15nn(C)c(=S)s1.c14ccccc1.S35.N24 |
CHEMBL1306860 | CCn1c(COc2ccccc2C)nnc1SCC(=O)NCc1ccccc1 | [C][C][N][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][=C][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n18c9nnc1%11.c15ccccc1C.c1%10ccccc1.C7C3=O.CC8.C49.O45.S7%11.N36.C6%10 |
CHEMBL4943334 | COC(=O)c1cc(F)cc(NC(=O)[C@@H]2CCCCO2)c1F | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][S][F] | c17cc(F)cc5c1F.C16CCCCO1.C37=O.C46=O.CO3.N45 |
CHEMBL1306861 | Cc1ccc(C(C)NC(=O)C2CCCC2)c(C)c1 | [C][C][=C][C][=C][Branch1][P][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][P] | Cc1ccc6c(C)c1.C15CCCC1.C46C.C35=O.N34 |
CHEMBL1306862 | O=C(CN(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1)NCc1ccc(F)cc1 | [O][=C][Branch2][Ring1][S][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C3(=O)CCC4=O.c19ccc(F)cc1.c17ccccn1.C18CCCC1.O=C2C5.N358.N47.N26.C69 |
CHEMBL1306863 | O=C(OCC(=O)N1CCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1O | [O][=C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][O] | c18ccc7cc1O.S6(=O)(=O)c1cccs1.N14CCCC1.C5C4=O.O=C38.O35.N67 |
CHEMBL610830 | CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(CCCl)CCCl)cc4)ncnc32)[C@H](O)[C@@H]1O | [C][C][N][C][=Branch1][C][=O][C@H1][O][C][Branch2][Branch1][Ring1][N][C][=N][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][Cl][C][C][Cl][C][=C][Ring1][S][N][=C][N][=C][Ring2][Ring1][#Branch2][Ring2][Ring1][=N][C@H1][Branch1][C... | n17cnc2c%14ncnc21.c1%15ccc(S%13(=O)=O)cc1.C16OC7C(O)C1O.C56=O.C89=O.N%11%12%13.C%11CCl.C%12CCl.CC%10.N5%10.N8%14.N9%15 |
CHEMBL1876803 | CCCCCCCCCN(CCCCCCCCC)c1ccc(/C=C/c2ccnc3ccccc23)cc1 | [C][C][C][C][C][C][C][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][P][/C][=C][/C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | C=7c1ccnc2ccccc12.CCCCCCCCC4.C5CCCCCCCC.c16ccc(C=7)cc1.N456 |
CHEMBL4943396 | Cc1nn(C)c(Oc2cccc(F)c2)c1NC(=O)c1ccccn1 | [C][C][=N][N][Branch1][C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nn(C)c4c16.c15cccc(F)c1.c17ccccn1.C37=O.O45.N36 |
CHEMBL4943397 | CCOC(=O)CN(CCOC)CC(=O)NC1(C#N)CCCCC1 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2] | C19(C#N)CCCCC1.C2(=O)C6.C8C3=O.N678.C7C5.CC4.O24.O5C.N39 |
CHEMBL4943398 | C#CCOc1ccccc1CN(C)CCNS(C)(=O)=O | [C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c13ccccc18.S7(C)(=O)=O.C#CC2.N45C.C5C6.O23.C48.N67 |
CHEMBL1876805 | CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CCCC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc8cc1.C5(=O)C6C.C19CCCC1.CC4=O.C39=O.N47.N58.O36 |
CHEMBL1159630 | COC1(C)OC[C@H]2O[C@@H](Oc3cc(C)cc(O)c3C(=O)CCc3ccc4occc4c3)[C@H](O)[C@@H](O)[C@@H]2O1 | [C][O][C][Branch1][C][C][O][C][C@H1][O][C@@H1][Branch2][Ring2][Ring1][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][O][Ring2][Ring2][Ring1... | C15(C)OCC2OC6C(O)C(O)C2O1.c17cc(C)cc(O)c18.c19ccc2occc2c1.C8(=O)CC9.CO5.O67 |
CHEMBL1310354 | O=C(NCC(=O)N(CC1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1)c1ccccc1 | [O][=C][Branch2][Ring2][=Branch2][N][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C19%11CCCCC1.C1%10CCCCC1.c1%12ccccc1.C14CCCO1.C7C5=O.O=C3%12.N589.C6%11=O.N37.C84.N6%10 |
CHEMBL1310355 | Cc1cc(N2CCN(Cc3cn(C)nc3-c3cccc(Cl)c3)CC2)cc(C)n1 | [C][C][=C][C][Branch2][Ring2][Ring1][N][C][C][N][Branch2][Ring1][#Branch1][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=C][C][Branch1][C][C][=N][Ring2][Ring1][O] | Cc1cc5cc(C)n1.N15CCN4CC1.c16cn(C)nc17.c17cccc(Cl)c1.C46 |
CHEMBL1310356 | Cc1cc(C)cc(Nc2c3c(nc4ncnn24)CCC3)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=C][C][=Branch1][O][=N][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][O][=C][Ring2][Ring1][Ring2] | c15c2c(nc3ncnn13)CCC2.Cc1cc6cc(C)c1.N56 |
CHEMBL1310357 | CCOc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(OC)c(OC)c1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | C=%10c1ccc7c8c1.c16ccccc19.C3(=O)C5.C2(=O)C=%10.CC4.O46.N39.O25.O7C.O8C |
CHEMBL4943572 | COc1cc(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][O][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2] | n18c(C)nc2onc(C)c2c1=O.c15cc6cc7c1.C4(=O)C8.CO5.N47.O6C |
CHEMBL4943573 | COc1ccc(C(=O)N(C(=O)c2ccc(OC)cc2)c2c3c(nc4ccccc24)CCCC3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][P] | c19c2c(nc3ccccc13)CCCC2.c17ccc%10cc1.c1%11ccc8cc1.C5%10=O.N569.C6%11=O.CO7.O8C |
CHEMBL4943574 | C#CCCC1(CCC(=O)N2CC(=O)N(CC3CC3)C2)N=N1 | [C][#C][C][C][C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][N][=N][Ring1][P] | N14CC(=O)N5C1.C7CC4=O.C#CCC6.C167N=N1.C18CC1.C58 |
CHEMBL4943575 | COc1ncccc1CNC(=O)C1CCC(=O)C(C)C1 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C][Ring1][Branch2] | C15CCC(=O)C(C)C1.c13ncccc16.C25=O.CO3.C46.N24 |
CHEMBL4943576 | O=S(=O)(c1ccc2c(c1)CCC2)N1CC(Cc2nc(-c3cccnc3)no2)C1 | [O][=S][=Branch1][C][=O][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][S] | O=S4(=O)c1ccc2c(c1)CCC2.c15nc7no1.c17cccnc1.N14CC6C1.C56 |
CHEMBL1310368 | COc1ccc(N(CC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#C] | S7(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.c14ccc8cc1.c19cccnc1.C5C3=O.N578.CO4.N36.C69 |
CHEMBL1310547 | COc1ccc(CCNC(=O)CSc2ccc(Br)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][O][C] | c14ccc8cc15.c19ccc(Br)cc1.C3(=O)C7.C8C6.CO4.N36.S79.O5C |
CHEMBL4943661 | CCOCCOc1nc(-c2ccccc2F)n(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)n1 | [C][C][O][C][C][O][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P][N][=Ring2][Ring1][=N] | S8(=O)(=O)c1ccc(C)cc1.c17nc%11n%10n1.c1%11ccccc1F.c1%10ccc9cc1.C5C6.CC4.O45.O67.N89 |
CHEMBL4943662 | Cc1occc1C(=O)N[C@@H](C)c1cnn(C)c1C | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] | c15cnn(C)c1C.Cc1occc14.C24=O.C35C.N23 |
CHEMBL1308911 | Cc1cccc(N2CCN(C(=O)COc3ccc4c(c3)CCC4)CC2)c1C | [C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2][C] | c17ccc2c(c1)CCC2.Cc1cccc8c1C.N18CCN5CC1.C5(=O)C6.O67 |
CHEMBL1306869 | CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)sc(C)c1-c1ccc(C)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][N][C][C][C][Branch1][Ring1][C][C][C][C][Ring1][Branch2][C][Ring1][=N][=O][S][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | N19C(=O)NC2(CCC%10CC2)C1=O.c18c7sc(C)c1%11.c1%11ccc(C)cc1.C5(=O)C9.C48=O.CC6.O46.N57.C%10C |
CHEMBL1306871 | Cc1cccc(CCNC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][=Branch2] | S6(=O)(=O)c1cc(Br)cnc1N.Cc1cccc7c1.C3(=O)CC5.C7C4.N34.N56 |
CHEMBL1306873 | Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cn2)cc1OCC(N)=O | [C][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C][C][Branch1][C][N][=O] | Cc1cc(Cl)c(S5(=O)=O)cc14.c16ccc(Cl)cn1.C3C(N)=O.N56.O34 |
CHEMBL1306874 | CCS(=O)(=O)c1ccc(O)c(N2C(=O)C3C4C=CC(C4)C3C2=O)c1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][Ring1] | CCS(=O)(=O)c1ccc(O)c5c1.N15C(=O)C2C3C=CC(C3)C2C1=O |
CHEMBL1306875 | COc1ccc(OCCCC(=O)NC(C)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc6cc1.C4CCC3=O.c18ccccc1.C78C.CO5.O46.N37 |
CHEMBL1306998 | COc1ccccc1C(=O)Nn1c(C2CCC2)nc2ccccc2c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O] | C4(=O)Nn1c5nc2ccccc2c1=O.c13ccccc14.C15CCC1.CO3 |
CHEMBL4943779 | Cc1noc([C@H](C)ON=C(N)Cc2ccccc2)n1 | [C][C][=N][O][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][O][N][=C][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1noc4n1.O3N=C(N)C5.c15ccccc1.C34C |
CHEMBL4943780 | O=C(CCCN1C(=O)c2cccnc2Oc2ccccc21)NCc1ccccc1Cl | [O][=C][Branch2][Ring1][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | O=C3CCCN1C(=O)c2cccnc2Oc2ccccc21.c15ccccc1Cl.N34.C45 |
CHEMBL4943781 | CC(C)CCOc1ccccc1CNC(=O)[C@@H]1CNC(=O)N1 | [C][C][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1] | c14ccccc17.C16CNC(=O)N1.CC(C)CC3.C26=O.O34.C57.N25 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.