ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4944341 | CCOC(=O)C1(NCCn2cccn2)CCCCC1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][C][C][C][Ring1][=C] | C157CCCCC1.n18cccn1.C37=O.C6C8.CC4.O34.N56 |
CHEMBL4944342 | OCC1(Nc2ccc(Cl)cn2)CCC1 | [O][C][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][C][Ring1][N] | c14ccc(Cl)cn1.C135CCC1.OC5.N34 |
CHEMBL4944343 | CCOc1cccc(CNC(=O)[C@H]2CCN(c3cn[nH]c(=O)c3)C2)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][N][C][C][=N][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Ring1][N][=C][Ring2][Ring1][=Branch1] | c16cccc%10c1.c18cn[nH]c(=O)c1.C19CCN8C1.C49=O.CC5.O56.C7%10.N47 |
CHEMBL4944344 | CCOc1cccc(CNC(=O)c2c(O)c3cccnc3[nH]c2=O)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][C][Ring1][O][=O][=C][Ring2][Ring1][=Branch1] | c18c(O)c2cccnc2[nH]c1=O.c16cccc9c1.C48=O.CC5.O56.C79.N47 |
CHEMBL4944345 | Cc1ccccc1OCC(=O)NS(C)(=O)=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccccc14.C3C2=O.S5(C)(=O)=O.O34.N25 |
CHEMBL4944346 | O=C(NCC1COc2ccccc2O1)C1CCc2[nH]cnc2C1 | [O][=C][Branch1][P][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2] | C16COc2ccccc2O1.C15CCc2[nH]cnc2C1.O=C35.N34.C46 |
CHEMBL1370635 | CCCN1CCc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)nc(O)c2C1 | [C][C][C][N][C][C][C][=N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2] | N15CCc2nc8nc(O)c2C1.c17ccc(C)c(Cl)c1.C6C4=O.CCC5.S68.N47 |
CHEMBL1370636 | O=C(CSc1nnc(-c2ccccc2O)o1)N1CCc2ccccc2C1 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][Ring1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N13CCc2ccccc2C1.c16ccccc1O.c15nnc6o1.O=C3C4.S45 |
CHEMBL1370637 | Cc1csc2ncc(C(=O)N3c4ccccc4CC3C)c(=O)n12 | [C][C][=C][S][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cc1csc2ncc6c(=O)n12.N15c2ccccc2CC1C.C56=O |
CHEMBL1370638 | Cc1ccc(NCc2nnc(S)n2-c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][C][=N][N][=C][Branch1][C][S][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc4cc1.c15nnc(S)n16.c16ccccc1.N34.C35 |
CHEMBL1370640 | CCCNC(=O)CN(C1CCCCC1)S(C)(=O)=O | [C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | C16CCCCC1.C2(=O)C4.S5(C)(=O)=O.CCC3.N456.N23 |
CHEMBL4944413 | CC(=O)N[C@@H](C)c1cccc(N2CCOC2=O)c1 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][=C][Ring1][N] | c15cccc6c1.N16CCOC1=O.CC3=O.C45C.N34 |
CHEMBL1370754 | CC(C)(C)c1ccc(C(=O)NCc2ccco2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#C] | c17ccc5cc1.c16ccco1.CC7(C)C.C35=O.N34.C46 |
CHEMBL1370755 | CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc(C(C)=O)cn2c1C(=O)OC | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][N][Ring1][=Branch2][C][=Ring2][Ring1][C][C][=Branch1][C][=O][O][C] | CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccc5cn2c14.C5(C)=O.C34=O.O3C |
CHEMBL1371007 | O=C(CSc1nc(O)cc(-c2ccccc2)n1)N1CCc2ccccc21 | [O][=C][Branch2][Ring1][Branch2][C][S][C][=N][C][Branch1][C][O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.c15nc6cc(O)n1.c16ccccc1.O=C3C4.S45 |
CHEMBL1371008 | Nc1cccc2c1C(=O)N(C(=O)c1ccc(F)cc1Cl)C2=O | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][Ring1][S][=O] | Nc1cccc2c1C(=O)N3C2=O.c14ccc(F)cc1Cl.C34=O |
CHEMBL4944515 | CC(C)c1cccc(CN(C)CCc2ccncc2)n1 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][S][C][N][Branch1][C][C][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][P] | c15cccc6n1.c17ccncc1.CC5C.N34C.C4C7.C36 |
CHEMBL4944516 | CC(C)[C@@H]1CN(C(=O)COc2ccccc2O)CCCN1CC1CC1 | [C][C][Branch1][C][C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][Ring2][Ring1][C][C][C][C][C][Ring1][Ring1] | C17CN3CCCN16.c15ccccc1O.C3(=O)C4.CC7C.C18CC1.O45.C68 |
CHEMBL1371009 | CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2)s1 | [C][C][C][=N][N][=C][Branch2][Ring2][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P][S][Ring2][Ring1][#Branch2] | S5(=O)(=O)c1ccc7cc1.c19nnc6s1.N7C(=S)N4.c18cccs1.C48=O.CC9.N56 |
CHEMBL1371012 | COC(=O)c1sccc1N=C(S)OC | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][=C][Branch1][C][S][O][C] | c13sccc1N=C(S)OC.C23=O.CO2 |
CHEMBL4944538 | CC[C@@](NC(=O)c1ccon1)(C(N)=O)C(C)C | [C][C][C@@][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C] | CCC3(C(N)=O)C(C)C.c14ccon1.C24=O.N23 |
CHEMBL4944539 | O=S(=O)(CC[C@H]1CCCO1)N1CCCCC1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][C@H1][C][C][C][O][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1] | O=S2(=O)CC3.N12CCCCC1.C13CCCO1 |
CHEMBL4944540 | CCc1noc(CCNC(=O)Nc2cc(C)nn2C2CCCCC2)n1 | [C][C][C][=N][O][C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | c16cc(C)nn19.c17noc8n1.C19CCCCC1.C8C5.C34=O.CC7.N35.N46 |
CHEMBL4944542 | O=S(=O)(c1ccc(-c2cnc(C3CCC3)o2)s1)N1CCN(c2ccc(Cl)cc2)CC1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][S][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][O][Ring1][=Branch2][S][Ring1][=C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | O=S4(=O)c1ccc6s1.N14CCN5CC1.c15ccc(Cl)cc1.c16cnc7o1.C17CCC1 |
CHEMBL1371013 | Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c(=O)n(C)c1=O | [C][N][C][Branch1][C][N][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][O][=O] | Cn1c(N)c6c(=O)n(C)c1=O.C=7c1ccc5cc1.C6(=O)C4.C3(=O)C=7.O5C(F)F.O34 |
CHEMBL1365206 | COc1ccccc1C1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1C(=O)c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][=N][N][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C17CC(c2ccc5cc2)=NN1C6=O.c13ccccc17.c16ccccc1.S4(C)(=O)=O.CO3.N45 |
CHEMBL4944569 | CCC(C)N(C)CCNC1C2CCOC2C12CCCC2 | [C][C][C][Branch1][C][C][N][Branch1][C][C][C][C][N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][C][Ring1][Branch1] | C16C2CCOC2C12CCCC2.CCC3C.N34C.C4C5.N56 |
CHEMBL4944570 | CC(C)(C)c1cc(CN2C[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)C2)n[nH]1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][P][C][N][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][P][=N][NH1][Ring2][Ring1][#Branch1] | c19ccc2c(c1)OCO2.N15CC6C9C1.c17cc8n[nH]1.CC7(C)C.C6(=O)O.C58 |
CHEMBL4944571 | Cc1ccc(O[C@H]2COCC[C@H]2NC(=O)Cc2c(C)noc2C)cn1 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=N][Ring2][Ring1][Branch2] | Cc1ccc5cn1.C14COCCC16.c17c(C)noc1C.C3(=O)C7.O45.N36 |
CHEMBL4944572 | CC(C)(C)OC(=O)N1CCC(CN2CCc3sccc3C2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][C][Ring1][S] | N17CCc2sccc2C1.N15CCC8CC1.CC6(C)C.C45=O.O46.C78 |
CHEMBL4944573 | Cc1ccc(Oc2nc(N3CCC(C)CC3)nc3c2CN(C(=O)c2cnc4ccccc4n2)CC3)cc1 | [C][C][=C][C][=C][Branch2][Branch1][Ring1][O][C][=N][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=C][Ring1][=N][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring2][Ring2] | c16nc8nc2c1CN5CC2.c19cnc2ccccc2n1.Cc1ccc7cc1.N18CCC(C)CC1.C59=O.O67 |
CHEMBL4944574 | CC(NC1CC(C)(C)OC1(C)C)C(=O)NCc1cccs1 | [C][C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | C15CC(C)(C)OC1(C)C.CC3C2=O.c16cccs1.N35.N24.C46 |
CHEMBL1365208 | O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)C1CC(=O)N(c2ccc(F)cc2)C1 | [O][=C][Branch2][Ring1][=N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] | N15CCN6CC1.C17CC(=O)N8C1.c18ccc(F)cc1.C4CS5(=O)=O.c16ccccc1.O=C37.N34 |
CHEMBL1365209 | Cc1cccc(N/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][/C][=C][\C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=O][=C][Ring2][Ring1][Branch2] | N4C=C1C(=O)NC(=O)N5C1=O.Cc1cccc4c1.c15ccccc1C |
CHEMBL1365210 | CCCCN(Cc1cc2cc(OC)ccc2nc1O)S(=O)(=O)c1ccc(C)cc1 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N][=C][Ring1][N][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17cc2cc3ccc2nc1O.S6(=O)(=O)c1ccc(C)cc1.CCCC4.N456.C57.O3C |
CHEMBL4944599 | Cc1cc2ncc(-n3cncn3)c(-c3ccccc3)n2n1 | [C][C][C][=C][N][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][N][=Ring2][Ring1][Ring2] | Cc1cc2ncc4c5n2n1.c15ccccc1.n14cncn1 |
CHEMBL4944600 | Cc1ccc(Cc2ccccc2C(=O)N[C@@H]2CN[C@H](C(=O)O)C2)cc1F | [C][C][=C][C][=C][Branch2][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2][F] | Cc1ccc7cc1F.c18ccccc16.C14CNC5C1.C36=O.C5(=O)O.C78.N34 |
CHEMBL4944601 | O=C(O)CC1(NCc2cc3c(cc2Br)OCO3)CCOCC1 | [O][=C][Branch1][C][O][C][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][O][Ring1][Branch2][C][C][O][C][C][Ring2][Ring1][C] | c17cc2c(cc1Br)OCO2.C146CCOCC1.O=C(O)C6.N45.C57 |
CHEMBL1365211 | CC1=C(C(=O)OC2CCCCCC2)C(c2ccc(Cl)cc2Cl)CC(=O)N1 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Ring1][#Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2] | CC1=C(C3=O)C5CC(=O)N1.c15ccc(Cl)cc1Cl.C14CCCCCC1.O34 |
CHEMBL1365212 | Cc1occc1C(=O)NN=C(S)NCc1ccccc1 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][C][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)NN=C(S)N2.Cc1occc13.c14ccccc1.C24 |
CHEMBL1365213 | CCCNC(=O)c1cc(SC)ccc1Cl | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][Cl] | c14cc5ccc1Cl.CCC3.C24=O.N23.S5C |
CHEMBL1365214 | Fc1ccc(-c2nnn(Cc3ccccc3Cl)n2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Fc1ccc6cc1.c15ccccc1Cl.c16nnn4n1.C45 |
CHEMBL1366652 | CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccco2)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][#C][C] | c18c(C)[nH]c7c1C.c19ccco1.C38=O.C47=O.CC5.O35.N46.C69 |
CHEMBL1366653 | CCOc1cc2[nH]c(=O)n(CCCCCC(=O)NC(C)CC)c(=O)c2cc1OCC | [C][C][O][C][=C][C][NH1][C][=Branch1][C][=O][N][Branch1][P][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][O][C][C] | c16cc2[nH]c(=O)n9c(=O)c2cc17.C9CCCCC3=O.C8(C)CC.CC4.O46.N38.O57.C5C |
CHEMBL4944671 | CCN1CCN(CC(=O)NCC#N)c2ccccc21 | [C][C][N][C][C][N][Branch1][#Branch2][C][C][=Branch1][C][=O][N][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | N14CCN5c2ccccc21.C5C3=O.C6C#N.CC4.N36 |
CHEMBL4944672 | CC1(CN2CCOCC2)CCN(CC(=O)N2CCc3sccc3C2)CC1 | [C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][C][Ring2][Ring1][=Branch2] | N14CCc2sccc2C1.CC17CCN6CC1.N15CCOCC1.C6C4=O.C57 |
CHEMBL4944673 | O=S(=O)(c1ccc(F)cc1F)N1CCN(c2nccc(-c3ccc(Oc4ccccc4)cc3)n2)CC1 | [O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][N][Branch2][Ring1][S][C][=N][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=N][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=Branch2] | O=S7(=O)c1ccc(F)cc1F.N17CCN8CC1.c18nccc9n1.c19ccc5cc1.c16ccccc1.O56 |
CHEMBL4944675 | CCCCNC(=O)N1C[C@H](OC)C[C@@H]1COc1cccnc1 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][O][C][C][C@@H1][Ring1][#Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | N13CC5CC18.c16cccnc1.CCCC7.C23=O.N27.O5C.C48.O46 |
CHEMBL4944676 | c1cncc(CN(Cc2ccc3c(c2)OCO3)Cc2cccc3nsnc23)c1 | [C][=C][N][=C][C][Branch2][Ring2][Ring1][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][=C][Ring2][Ring1][N] | c18ccc2c(c1)OCO2.c19cccc2nsnc12.c1cncc7c1.N456.C47.C58.C69 |
CHEMBL4944678 | Cn1cc(C2CCN(C3Cc4ccccc4C3O)C2)cn1 | [C][N][C][=C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][#C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][O][C][Ring1][#C][C][=N][Ring2][Ring1][Ring2] | C15Cc2ccccc2C1O.Cn1cc6cn1.C16CCN5C1 |
CHEMBL4944679 | CN1CCCC(C)(C)[C@@H]1CNC(=O)NCc1nccn1C(F)F | [C][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F] | CN1CCCC(C)(C)C17.c18nccn16.C23=O.C6(F)F.C47.N24.N35.C58 |
CHEMBL1366775 | C[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O | [C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][O] | n15nnc2ccccc2c1=O.CC4C(=O)O.C3(=O)CC5.N34 |
CHEMBL1366776 | COc1ccc(-n2c(-c3ccccc3)nc(=S)c3c2CCCC3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Branch1][C][=S][C][=C][Ring1][=N][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | n15c6nc(=S)c2c1CCCC2.c14ccc5cc1.c16ccccc1.CO4 |
CHEMBL1366777 | CC1=C(C(=O)Nc2ccccc2)C(c2ccco2)NC(S)=N1 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][Branch1][C][S][=N][Ring2][Ring1][Branch1] | CC1=C(C3=O)C5NC(S)=N1.c14ccccc1.c15ccco1.N34 |
CHEMBL4944710 | C[C@H]1C(=O)NCCCN1C(=O)c1cc(C2CC2)on1 | [C][C@H1][C][=Branch1][C][=O][N][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] | CC1C(=O)NCCCN13.c14cc5on1.C34=O.C15CC1 |
CHEMBL4944711 | Cc1ccc2oc([C@H]3CCN(Cc4cccc(Cl)c4)C3)nc2c1 | [C][C][=C][C][=C][O][C][Branch2][Ring1][=Branch1][C@H1][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2oc7nc2c1.c16cccc(Cl)c1.C17CCN5C1.C56 |
CHEMBL1368113 | Cc1cnc(CNc2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)cn1 | [C][C][=C][N][=C][Branch2][Ring1][P][C][N][C][=C][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][=N][Ring1][P][C][=N][Ring2][Ring1][=Branch2] | Cc1cnc8cn1.c16ccnc9n1.c19cccc7c1.S5(C)(=O)=O.C48.N46.N57 |
CHEMBL1368242 | CCC(=O)n1nc(NCc2ccc(OC)c(OC)c2)nc1NCc1ccc(OC)c(OC)c1 | [C][C][C][=Branch1][C][=O][N][N][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][=C][Ring1][P][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | CCC(=O)n1nc%10nc1%11.c1%12ccc3c5c1.c14ccc6c7c1.N8%10.C8%12.O3C.O5C.N9%11.C94.O6C.O7C |
CHEMBL1368244 | [O-][n+]1cc(-c2ccc(Cl)cc2)[n+]([O-])c2c1CCCCC2 | [O-1][N+1][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N+1][Branch1][C][O-1][C][=C][Ring1][=C][C][C][C][C][C][Ring1][#Branch1] | [O-][n+]1cc3[n+]([O-])c2c1CCCCC2.c13ccc(Cl)cc1 |
CHEMBL1368245 | CCOC(=O)c1ccc(NC(=O)Cn2nc3c4ccccc4n(Cc4cccc(F)c4)cc-3c2=O)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][Branch1][=O][C][=C][Ring2][Ring1][S] | n1%10nc2c3ccccc3n%11cc-2c1=O.c19ccc8cc1.c1%12cccc(F)c1.C6(=O)C%10.C59=O.CC7.O57.N68.C%11%12 |
CHEMBL4944756 | CCc1nnc(CN2CCc3ccccc32)o1 | [C][C][C][=N][N][=C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][Ring1][#C] | N14CCc2ccccc21.c15nnc6o1.CC5.C46 |
CHEMBL4944757 | Cc1ccc(NC(=O)C[C@H](n2ccnc2)C(F)(F)F)c(O)n1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C@H1][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][O][=N][Ring2][Ring1][Branch1] | C3(=O)CC5C(F)(F)F.Cc1ccc4c(O)n1.n15ccnc1.N34 |
CHEMBL4944758 | O=C(O)[C@H]1CC(=O)N(c2ccc3nc(-c4cccc(F)c4)oc3c2)C1 | [O][=C][Branch1][C][O][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][O][C][=C][C][=C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][Ring1][N][=C][Ring1][S][C][Ring2][Ring1][=Branch1] | c16ccc2nc7oc2c1.C15CC(=O)N6C1.c17cccc(F)c1.O=C5O |
CHEMBL4944759 | CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1cnn(C2CCCC2)c1 | [C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Ring1][#Branch2] | S3(=O)(=O)c1cnn6c1.c14ccc5cc1.C16CCCC1.CN34.C5(=O)O |
CHEMBL1368246 | COCCCNC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCC(=O)NCCOC | [C][O][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][=C][C][C][C][C][=Branch1][C][=O][N][C][C][O][C] | c1%12nc2c(sc3ccccc32)c(=O)n1%11.C%11CCC5=O.C6CC8.C4(=O)C%10.C9C7.CO6.N48.S%10%12.N59.O7C |
CHEMBL1368247 | COc1ccc(C(=O)N2CCSC2=S)cc1OC | [C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][S][C][Ring1][Branch1][=S][C][=C][Ring1][=C][O][C] | c14ccc6cc15.N13CCSC1=S.C36=O.CO4.O5C |
CHEMBL4944800 | O=C(c1ccc(Cl)c(Cl)c1)N1[C@@H]2CC[C@H]1[C@H]1CNC[C@H]12 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C@@H1][C][C][C@H1][Ring1][Branch1][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][=Branch2] | N13C2CCC1C1CNCC12.c14ccc(Cl)c(Cl)c1.O=C34 |
CHEMBL1370260 | NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(N)(=O)=O)ccc12 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][Ring1][S] | NS(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(N)(=O)=O)ccc12 |
CHEMBL1370261 | COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)NC1CCCCC1 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)C(C)CC(C)(C)N23.C16CCCCC1.C34=O.CO5.N46 |
CHEMBL1370262 | CC1CCN(C(=O)CCCOc2ccc(Cl)cc2)CC1 | [C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | CC1CCN3CC1.c15ccc(Cl)cc1.C3(=O)CCC4.O45 |
CHEMBL1370263 | O=C(O)c1cc(-c2ccc3c(c2)OCCO3)n[nH]1 | [O][=C][Branch1][C][O][C][=C][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][NH1][Ring1][#C] | c15ccc2c(c1)OCCO2.c14cc5n[nH]1.O=C4O |
CHEMBL1370341 | CCOC(=O)C1CCCN(c2c(NCCc3ccc(S(N)(=O)=O)cc3)c(=O)c2=O)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring2][Ring2][C][=C][Branch2][Ring1][=Branch1][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][C][=O][C][Ring2][Ring1][=Branch2] | c1%10ccc(S(N)(=O)=O)cc1.C19CCCN7C1.c17c8c(=O)c1=O.C49=O.C6C%10.CC5.O45.N68 |
CHEMBL1371094 | COc1ccc(C(=O)c2c[nH]c(C(=O)NCCCn3ccnc3)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][S][C][=C][Ring2][Ring1][Branch2] | c15ccc8cc1.c19c[nH]c7c1.n1%10ccnc1.C6CC%10.C89=O.C47=O.CO5.N46 |
CHEMBL1371104 | COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(-c2ccc(C)c(Cl)c2)o1 | [C][O][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring1][=N] | c18nc2ccccc2o1.c15ccc8cc16.c19ccc(C)c(Cl)c1.c17ccc9o1.C47=O.CO5.N46 |
CHEMBL4946014 | CN(Cc1cccn1Cc1cccs1)C[C@H]1CCOC1 | [C][N][Branch1][P][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1][C][C@H1][C][C][O][C][Ring1][Branch1] | c15cccn14.c16cccs1.C17CCOC1.CN23.C25.C46.C37 |
CHEMBL4946015 | COc1cc(C(=O)N2CCc3c(cccc3C(C)C)C2)sc1S(N)(=O)=O | [C][O][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring1][=N][S][C][=Ring2][Ring1][Ring2][S][Branch1][C][N][=Branch1][C][=O][=O] | N14CCc2c7cccc2C1.c15cc6sc1S(N)(=O)=O.C46=O.C7(C)C.CO5 |
CHEMBL4946016 | Cc1ccccc1C1(C(=O)Nc2cnn(C(C)C)c2)CCCC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][C][C][C][Ring1][S] | Cc1ccccc17.C157CCCC1.c14cnn6c1.C35=O.C6(C)C.N34 |
CHEMBL4946017 | Cc1ccc(S(=O)(=O)N2c3ccccc3N(C(=O)Nc3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring2]... | N16c2ccccc2N4C19.Cc1ccc(S6(=O)=O)cc1.c19ccc8cc1.c17ccccc1.C45=O.N8(C)C.N57 |
CHEMBL4946018 | CNC(=O)COc1c(Cl)ccc(Cl)c1Br | [C][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Br] | c14c(Cl)ccc(Cl)c1Br.C2(=O)C3.CN2.O34 |
CHEMBL1371106 | COc1cc(Cl)c(C)cc1NC(=O)CSc1cc(-c2ccccc2)nc(C)n1 | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring1][=N] | c14cc(Cl)c(C)cc16.c17cc8nc(C)n1.c18ccccc1.C3(=O)C5.CO4.N36.S57 |
CHEMBL1371107 | Cc1ccc(SCCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch2] | Cc1ccc%10cc1.c18ccc6cc1.c19ccccc1.C7CC4=O.S7%10.N48.O56.C59 |
CHEMBL1371108 | Sc1nc(-c2cccs2)cn1-c1ccccc1 | [S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | Sc1nc4cn13.c13ccccc1.c14cccs1 |
CHEMBL1371109 | Cc1onc(-c2ccccc2)c1C1=N/C(=C\c2ccccc2F)C(=O)O1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=N][/C][=Branch1][O][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][O][Ring1][=C] | Cc1onc4c1C1=NC=3C(=O)O1.C=3c1ccccc1F.c14ccccc1 |
CHEMBL4945594 | CC(C)(NCc1ccccc1Cl)C(=O)O | [C][C][Branch1][C][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][O] | c14ccccc1Cl.CC2(C)C(=O)O.N23.C34 |
CHEMBL4945596 | CC(C)(O)c1cnn(Cc2ccccc2)n1 | [C][C][Branch1][C][C][Branch1][C][O][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N] | c14cnn3n1.c15ccccc1.CC4(C)O.C35 |
CHEMBL4945597 | C/C=C(\C)CN1CC[C@@]2(CCCN(Cc3cccnc3)C2=O)C1 | [C][/C][=C][Branch1][C][\C][C][N][C][C][C@@][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][Ring2][Ring1][C] | N14CCC2(CCCN6C2=O)C1.c17cccnc1.C=5(C)C4.CC=5.C67 |
CHEMBL1371110 | Cc1nc2sc(-c3ccccc3)nn2c(=O)c1Br | [C][C][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=Branch1][C][=O][C][=Ring1][S][Br] | Cc1nc2sc4nn2c(=O)c1Br.c14ccccc1 |
CHEMBL1365235 | S=C1SCN(CCN2CCOCC2)CN1Cc1ccccc1 | [S][=C][S][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | S=C1SCN3CN15.N14CCOCC1.c16ccccc1.C3C4.C56 |
CHEMBL1365236 | Cc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | Cc1ccc5cc1.C16CCN4CC1.S4(C)(=O)=O.C36=O.N35 |
CHEMBL1365237 | COc1cc(C(=O)NCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C] | c18cc4cc9c1%10.c1%12ncc(Cl)cc1Cl.C%11C3=O.C7C6=O.C54=O.CO8.N5%11.O37.N6%12.O9C.O%10C |
CHEMBL1365238 | Clc1ccc(CN2CCSCC2)cc1Cl | [Cl][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][S][C][C][Ring1][=Branch1][C][=C][Ring1][=N][Cl] | Clc1ccc4cc1Cl.N13CCSCC1.C34 |
CHEMBL4945606 | COc1cc(F)c(CN2CCC[C@](CC3CC3)(C(=O)O)C2)cc1OC | [C][O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][=Branch2][C][N][C][C][C][C@][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1][O][C] | c14cc(F)c%10cc15.N16CCCC78C1.C19CC1.C7(=O)O.CO4.C6%10.C89.O5C |
CHEMBL4945607 | Cn1cc(C(=O)n2ccnc2)c2ccccc21 | [C][N][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | Cn1cc3c2ccccc21.C3(=O)n1ccnc1 |
CHEMBL4945608 | O=C1CC[C@H](N2CCOCC2)CCN1Cc1cccc(C(F)(F)F)c1 | [O][=C][C][C][C@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][N][Ring1][=N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | O=C1CCC3CCN14.c15cccc6c1.N13CCOCC1.C6(F)(F)F.C45 |
CHEMBL1365239 | COc1cccc(C(=O)NC2=NCCS2)c1 | [C][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][C][S][Ring1][Branch1][=C][Ring1][=C] | c14cccc5c1.N3C1=NCCS1.C35=O.CO4 |
CHEMBL1365240 | N#CCCC1CCCC=C1N(Cc1ccccc1)C(=O)C(Cl)Cl | [N][#C][C][C][C][C][C][C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl] | C14CCCC=C1N23.c15ccccc1.C2(=O)C(Cl)Cl.N#CCC4.C35 |
CHEMBL1365362 | Cc1cc(NC(=O)Nc2cc(C)nn2-c2ccccc2)n(-c2ccccc2)n1 | [C][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][O] | Cc1cc5n8n1.c16cc(C)nn17.c17ccccc1.c18ccccc1.C34=O.N35.N46 |
CHEMBL1365363 | CCCCn1c(N)c(N(CC)C(=O)C2CCN(C(=O)c3ccccc3C)CC2)c(=O)[nH]c1=O | [C][C][C][C][N][C][Branch1][C][N][=C][Branch2][Ring1][P][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][N][=O] | n1%10c(N)c7c(=O)[nH]c1=O.C18CCN5CC1.c19ccccc1C.CCCC%10.N467.C48=O.C59=O.C6C |
CHEMBL4945609 | CCCc1nc(CN2CCCC[C@@H]2Cn2cncn2)no1 | [C][C][C][C][=N][C][Branch2][Ring1][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][=N][O][Ring2][Ring1][C] | N13CCCCC15.c16nc7no1.n14cncn1.CCC6.C37.C45 |
CHEMBL4945610 | CC(C)C[C@H]1COCCN1Cc1ccc(C#CCO)s1 | [C][C][Branch1][C][C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Branch1][C][#C][C][O][S][Ring1][=Branch2] | c14ccc(C#CCO)s1.C13COCCN12.CC(C)C3.C24 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.