ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4944059 | CC1CCCC(N2C(=O)c3ccccc3C2NCc2ccccc2)C1C | [C][C][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][C] | N16C(=O)c2ccccc2C1N4.CC1CCCC6C1C.c15ccccc1.C45 |
CHEMBL4944060 | CCOc1cccc(OCC#CCNC)c1 | [C][C][O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][#C][C][N][C][=C][Ring1][=N] | c14cccc5c1.C3C#CC6.CC2.O24.O35.N6C |
CHEMBL4944061 | CCN(CC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1)C(=O)C1CCC1 | [C][C][N][Branch2][Ring2][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=N][Ring1][=C][C][C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] | c1%10ccc(Cl)cc1Cl.N14CCN8CC1.c18ccc%10nn1.C7C4=O.C19CCC1.N567.C59=O.CC6 |
CHEMBL4944062 | CC(C)(NC(=O)Nc1cccc(Cl)c1)C(=O)N1CCC(O)CC1 | [C][C][Branch1][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c16cccc(Cl)c1.N14CCC(O)CC1.CC5(C)C4=O.C23=O.N25.N36 |
CHEMBL1308400 | COc1cccc(CN2CCNC(=O)C2CC(=O)N(C)CC2CCOCC2)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][O][C] | c14cccc%10c15.N16CCNC(=O)C18.C19CCOCC1.C8C3=O.N37C.CO4.C6%10.C79.O5C |
CHEMBL1308401 | Cc1ccc(C2NC(c3ccc(C)cc3)C(C)C(=NO)C2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][=Branch1][Ring1][=N][O][C][Ring1][S][C][C][=C][Ring2][Ring1][#Branch1] | C14NC5C(C)C(=NO)C1C.Cc1ccc4cc1.c15ccc(C)cc1 |
CHEMBL1308403 | COc1cc(-c2nc3oc4ccccc4c(=O)c3c(=O)n2Cc2ccco2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring2][Ring1][C][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][O][C] | c1%10nc2oc3ccccc3c(=O)c2c(=O)n18.c15cc%10cc6c17.c19ccco1.CO5.C89.O6C.O7C |
CHEMBL4944095 | CCO[C@H]1CCN(C(=O)Nc2cccc3c2OCC3)C1 | [C][C][O][C@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1][C][Ring1][P] | c18cccc2c1OCC2.C17CCN4C1.C45=O.CC6.O67.N58 |
CHEMBL4944096 | COCCNC(=O)CCc1c(-c2ccc(C)cc2)nc2ccc(-c3cccc(C)c3)cn12 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][N][Ring2][Ring1][#Branch1][Ring1][=N] | c17c8nc2ccc9cn12.c18ccc(C)cc1.c19cccc(C)c1.C4(=O)CC7.C5C6.CO5.N46 |
CHEMBL4944097 | Cn1ccn2ncc(C(=O)N3CC[C@@H]4OCc5cnnn5[C@@H]4C3)c12 | [C][N][C][=C][N][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][O][C][C][=C][N][=N][N][Ring1][Branch1][C@@H1][Ring1][=Branch2][C][Ring1][=N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | N16CCC2OCc3cnnn3C2C1.Cn1ccn2ncc7c12.C67=O |
CHEMBL4944098 | O=C(c1cnn2c1OCCC2)N1Cc2ncccc2N2CCC[C@H]2C1 | [O][=C][Branch1][=C][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=C] | N13Cc2ncccc2N2CCCC2C1.c14cnn2c1OCCC2.O=C34 |
CHEMBL4944099 | Cc1nccn1CC(=O)N[C@H](c1cnn(C)c1)C(C)(C)C | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Cc1nccn14.C35C(C)(C)C.c15cnn(C)c1.C4C2=O.N23 |
CHEMBL4944100 | CC1CCN(C(=O)NCCS(=O)(=O)NC2CC2)CC1 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][C] | CC1CCN3CC1.C5CS6(=O)=O.C34=O.C17CC1.N45.N67 |
CHEMBL4944101 | Cc1nn(C)c(C)c1CCC(=O)N1C[C@H]2CC[C@@H](C1)N(CC1CC1)C2 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][O] | N13CC2CCC(C1)N4C2.Cc1nn(C)c(C)c16.C6CC3=O.C15CC1.C45 |
CHEMBL1308405 | Cc1nccn1CCc1nc(N)nc(N)n1 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2] | c13nc(N)nc(N)n1.Cc1nccn12.C2C3 |
CHEMBL1309385 | COc1ccc(N2CCC(CNC(=O)Nc3cccc(OC)c3)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | c16ccc9cc1.c1%10cccc7c1.N19CCC%11C1.C45=O.CO6.C8%11.N48.N5%10.O7C |
CHEMBL4944128 | CCn1ncc(C)c1NS(=O)(=O)CCc1cccc(F)c1 | [C][C][N][N][=C][C][Branch1][C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | n14ncc(C)c13.c15cccc(F)c1.S2(=O)(=O)CC5.CC4.N23 |
CHEMBL1310496 | CN(C)c1ccc(NC(=O)c2cnsn2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=N][S][N][=Ring1][Branch1][C][=C][Ring1][=C] | c14ccc5cc1.c16cnsn1.CN4C.C36=O.N35 |
CHEMBL1310497 | CS(=O)(=O)N(Cc1ccc(C(=O)NN=C2CCCCCC2)cc1)c1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][N][=C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | C6(=O)NN=C1CCCCCC1.c17ccc6cc1.c15ccccc1.CS4(=O)=O.N345.C37 |
CHEMBL4944187 | CCO[C@H]1C[C@@H](NC(=O)Nc2c(C)noc2C)C1 | [C][C][O][C@H1][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Ring1][#C] | c17c(C)noc1C.C16CC8C1.C34=O.CC5.O56.N38.N47 |
CHEMBL4944188 | O=C(CCCc1nccs1)NCc1cc(Cl)cc2c1OCC2 | [O][=C][Branch1][O][C][C][C][C][=N][C][=C][S][Ring1][Branch1][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][Branch1] | c16cc(Cl)cc2c1OCC2.O=C3CCC5.c15nccs1.N34.C46 |
CHEMBL4944189 | COc1cc2c(cc1OC)C(c1ccccc1)N(CN1C(=O)NC3(CCCCC3C)C1=O)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][=O][C][C][Ring2][Ring1][=C] | c14cc2c(cc15)C(c1ccccc1)N(C6)CC2.N16C(=O)NC2(CCCCC2C)C1=O.CO4.O5C |
CHEMBL4944190 | O=C(Nc1ccnc(Cc2ccccc2)n1)N[C@H]1CC[C@H](O)CC1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][N][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1] | c15ccnc7n1.C16CCC(O)CC1.c18ccccc1.O=C34.N35.C78.N46 |
CHEMBL1310499 | COCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2C)c1C | [C][O][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][P][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=N][C][=C][Ring2][Ring1][#Branch2][C] | n19c(C)cc7c1C.c18c(C)nn%10c1C.c1%11ccccc1.C7(=O)C6.C5C9.C48=O.CO5.O46.C%10%11 |
CHEMBL1310500 | Cc1cccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][=Branch2] | N17C(=O)c2cccc5c2C1=O.Cc1cccc7c1.c16ccc(Cl)cc1.O56 |
CHEMBL1306323 | COc1cc(SC)ccc1C(=O)Nc1ccc(Br)cn1 | [C][O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | c13cc6ccc15.c14ccc(Br)cn1.C25=O.CO3.S6C.N24 |
CHEMBL4944243 | CC(=O)c1cccc(NC(=O)CC2CC3CCC2C3)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring1][P] | c16cccc5c1.C17CC2CCC1C2.C4(=O)C7.CC6=O.N45 |
CHEMBL4944245 | O=C(c1cc2n(n1)CCN(Cc1nc3c(s1)CCCC3)C2)N1CCCC1 | [O][=C][Branch2][Ring2][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][P][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][P][N][C][C][C][C][Ring1][Branch1] | c16cc2n(n1)CCN5C2.c17nc2c(s1)CCCC2.N14CCCC1.O=C46.C57 |
CHEMBL1306324 | COc1cc(S(=O)(=O)NC2CCCCC2C)ccc1Cl | [C][O][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Ring1][P][Cl] | c13cc(S4(=O)=O)ccc1Cl.C15CCCCC1C.CO3.N45 |
CHEMBL1306325 | CCCN(Cc1ccccc1)C(S)=Nc1ccc(F)cc1 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][S][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N23C(S)=Nc1ccc(F)cc1.c14ccccc1.CCC2.C34 |
CHEMBL1306326 | COc1cccc(CN(C)C(S)=Nc2ccc(C)c(C)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][Branch1][C][S][=N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | N4(C)C(S)=Nc1ccc(C)c(C)c1.c13cccc5c1.CO3.C45 |
CHEMBL1306327 | CCOP1(=S)c2c(C)nn(CCC#N)c2N=C(c2ccc(F)cc2)N1C | [C][C][O][P][=Branch1][C][=S][C][C][Branch1][C][C][=N][N][Branch1][Branch1][C][C][C][#N][C][=Ring1][#Branch2][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][C] | O3P1(=S)c2c(C)nn4c2N=C(c2ccc(F)cc2)N1C.C4CC#N.CC3 |
CHEMBL1306328 | COc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2c2ccc(C(=O)O)cc2)ccc1O | [C][O][C][=C][C][Branch2][Ring2][=Branch2][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][C][=Ring1][O][C][=Branch1][C][=O][N][Ring1][#C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][=C][O] | c15cc(C2c3c8n[nH]c3C(=O)N27)ccc1O.c17ccc6cc1.c18ccccc1.C6(=O)O.CO5 |
CHEMBL1306329 | COc1ccc2c(c1)CC/C(=C\c1ccc(OC)c(Cn3cccn3)c1)C2=O | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][/C][=Branch2][Ring1][Branch2][=C][\C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][=C][C][Ring2][Ring1][=Branch1][=O] | c14ccc2c(c1)CCC=6C2=O.C=6c1ccc5c8c1.n17cccn1.CO4.O5C.C78 |
CHEMBL1306461 | CSc1ncccc1C(=O)OCc1ccc(Br)cc1 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ncccc14.c15ccc(Br)cc1.C24=O.CS6.O23.C35 |
CHEMBL1207012 | O=C(O)Cc1ccc2c(c1)CC(CNS(=O)(=O)c1cccs1)C2 | [O][=C][Branch1][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][P][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][S] | c16ccc2c(c1)CC5C2.S4(=O)(=O)c1cccs1.O=C(O)C6.C35.N34 |
CHEMBL520136 | O=C(CCc1[nH]nc2c1CCc1cc(O)ccc1-2)Nc1ccccc1C(=O)O | [O][=C][Branch2][Ring1][=Branch2][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] | c16[nH]nc2c1CCc1cc(O)ccc1-2.c14ccccc15.O=C3CC6.C5(=O)O.N34 |
CHEMBL1207326 | COc1cc2c(cc1OP(=O)(O)O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 | [C][O][C][=C][C][=C][Branch1][=C][C][=C][Ring1][=Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@@H1][C@@H1][Ring1][=N][C][C][C@][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Ring1][O][Ring1][#Branch1] | c13cc2c(cc14)CCC1C2CCC2(C)C(O)CCC12.O4P(=O)(O)O.CO3 |
CHEMBL1309516 | CCSc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)CC)s1 | [C][C][S][C][=N][N][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][Ring2][Ring1][#Branch1] | C18Cc2ccccc2CN16.c19nnc7s1.S6(=O)(=O)CC.C48=O.CC5.S59.N47 |
CHEMBL1309517 | CC(=O)Nc1ccc(S(=O)(=O)NN=C(S)NCc2ccco2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][C][S][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc(S(=O)(=O)NN=C(S)N4)cc1.c16ccco1.CC3=O.N35.C46 |
CHEMBL4944409 | Cc1cnc(CCNC(=O)C(F)(F)C2(O)CCCC2)s1 | [C][C][=C][N][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | Cc1cnc5s1.C3(=O)C6(F)F.C16(O)CCCC1.C5C4.N34 |
CHEMBL4944410 | COc1ccc(C(=O)N[C@H]2CCCc3ccc(F)cc32)nn1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][N][=N][Ring2][Ring1][Ring2] | N4C1CCCc2ccc(F)cc21.c15ccc6nn1.C46=O.CO5 |
CHEMBL4944411 | Cc1cc(=O)c(-c2nc(-c3cccnn3)no2)c[nH]1 | [C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=N][Ring1][=Branch1][=N][O][Ring1][O][=C][NH1][Ring2][Ring1][C] | Cc1cc(=O)c5c[nH]1.c15nc4no1.c14cccnn1 |
CHEMBL4944412 | CN(Cc1cnc(-c2ccccc2)s1)C(=O)CCC1=NNC(=O)CC1 | [C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][=Branch1][C][=O][C][C][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1] | C3(=O)CCC1=NNC(=O)CC1.c15cnc6s1.c16ccccc1.CN34.C45 |
CHEMBL1309518 | COc1ccc(NC(=O)CN2C(=O)COc3ccccc32)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | C4(=O)CN1C(=O)COc2ccccc21.c15ccc7cc16.CO5.N47.O6C |
CHEMBL1309519 | Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c18ccc2c(C)cc(=O)oc2c1.Cc1ccc(Cl)cc19.c1%10ccc%11cc1.C5(=O)C6.C4%10=O.N59.O46.C7%11.O78 |
CHEMBL1310484 | CN(C)c1oc(-c2ccccc2Cl)nc1P(=O)(c1ccccc1)c1ccccc1 | [C][N][Branch1][C][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=Ring1][N][P][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13oc4nc1P(=O)(c1ccccc1)c1ccccc1.c14ccccc1Cl.CN3C |
CHEMBL1310485 | Cc1ccc(C(=O)CSc2nc(O)cc(-c3ccccc3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | c16nc7cc(O)n1.Cc1ccc5cc1.c17ccccc1.C5(=O)C4.S46 |
CHEMBL4944490 | CNCCOc1cccc(-c2cccc(-c3cc[nH]n3)c2)c1 | [C][N][C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O][=C][Ring1][P] | c15cccc8c1.c18cccc7c1.c17cc[nH]n1.C6C4.CN6.O45 |
CHEMBL4944491 | Cc1n[nH]c(C)c1CN(C)Cc1cc(C(C)C)on1 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][N][=Ring1][Branch2] | Cc1n[nH]c(C)c16.c14cc5on1.N23C.C5(C)C.C26.C34 |
CHEMBL4944492 | CCc1nc(C)c(NS(=O)(=O)c2ccc(C)c(C(=O)O)c2C)s1 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2][C][S][Ring2][Ring1][Branch1] | S3(=O)(=O)c1ccc(C)c5c1C.c16nc(C)c4s1.C5(=O)O.CC6.N34 |
CHEMBL4944493 | CC(C)(C)OC(=O)N1CCNC(=O)CC1(C)C | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][Branch1][C][C][C] | N13CCNC(=O)CC1(C)C.CC4(C)C.C23=O.O24 |
CHEMBL4944494 | Cc1ccc(Cc2nc3nc4c(c(Nc5ccc6c(c5)OCCO6)n3n2)CCCC4)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=C][C][C][N][=C][N][=C][C][=Branch2][Ring1][=N][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][Ring1][P][N][=Ring2][Ring1][Ring2][C][C][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] | c19nc2nc3c(c7n2n1)CCCC3.c18ccc2c(c1)OCCO2.Cc1ccc%10cc1.C9%10.N78 |
CHEMBL4944495 | Cc1ccc(S(=O)(=O)N[C@@H](C)c2cc3n(n2)CCCC3)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S5(=O)=O)c(C)c1.c16cc2n(n1)CCCC2.C46C.N45 |
CHEMBL1310486 | CC(c1ccon1)N(C)Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1 | [C][C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][N][Branch1][C][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c17ccc8cc1.c16c[nH]nc17.c18ccccc1.c15ccon1.CC35.N34C.C46 |
CHEMBL1310487 | CCOC(=O)c1c(N=C(S)Nc2ccc(Cl)cc2)sc(C)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][=C][Branch1][C][S][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][C][Branch1][C][C][=C][Ring1][P][C] | c16c(N=C(S)N5)sc(C)c1C.c15ccc(Cl)cc1.C36=O.CC4.O34 |
CHEMBL1310690 | O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 | [O][=C][Branch2][Ring1][Branch2][N][C][=N][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][S][Ring1][=C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c17ccc(S5(=O)=O)cc1.c18cc2ccccc2o1.c16nc8cs1.N15CCCC1.O=C47.N46 |
CHEMBL4944506 | Cc1noc(C2CN(C(=O)NCc3ccc(F)cc3)C2)n1 | [C][C][=N][O][C][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | c17ccc(F)cc1.Cc1noc8n1.C18CN4C1.C45=O.N56.C67 |
CHEMBL4944507 | CCn1c(-c2ccccc2)nnc1N1CCN(C(C)=O)C[C@@H]1C | [C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@@H1][Ring1][=Branch2][C] | N14CCN3CC1C.n15c4nnc16.c16ccccc1.C3(C)=O.CC5 |
CHEMBL4944508 | O=C(NCC(F)(F)F)c1nn(CC2CC2)c2c1COCC2 | [O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2][C][O][C][C][Ring1][=Branch1] | c15nn6c2c1COCC2.C4C(F)(F)F.O=C35.C17CC1.N34.C67 |
CHEMBL4944509 | CCC(=O)N1CCN(C(=O)CCCCc2ccccc2)[C@H]2CS(=O)(=O)C[C@H]21 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][#Branch1] | N13CCN4C2CS(=O)(=O)CC21.C4(=O)CCCC5.c15ccccc1.CCC3=O |
CHEMBL4944510 | COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2c1cc(C)n2C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring1][#C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C] | n16c(=O)n7c(=O)c2c1cc(C)n2C.c14ccccc15.c17ccc(C)cc1.C3(=O)C6.CO4.N35 |
CHEMBL4944511 | N#CC1(NC(=O)c2cc(-c3cccnc3)nc3onc(C4CC4)c23)CC1 | [N][#C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][O][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][C][=Ring1][Branch2][C][C][Ring2][Ring1][Branch2] | c17cc9nc2onc8c12.c19cccnc1.N#CC16CC1.C57=O.C18CC1.N56 |
CHEMBL4944513 | FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)NC(c2ccccc2)=N1 | [F][C][Branch1][C][F][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | C134N=C(c2ccccc2)NC(c2ccccc2)=N1.FC3(F)F.C4(F)(F)F |
CHEMBL4944514 | CC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3noc4ccccc34)CC2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | c17ccc(S6(=O)=O)cc1.c18noc2ccccc12.N16CCN5CC1.CC7=O.C58 |
CHEMBL1310692 | Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4nc(O)c(O)nc4c3)CC2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][Branch2][N][C][C][N][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][O][C][Branch1][C][O][=N][C][Ring1][Branch2][=C][Ring1][N][C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][N] | S5(=O)(=O)c1ccc2nc(O)c(O)nc2c1.Cc1ccc(C)c6c1.N16CCN5CC1 |
CHEMBL1310694 | Cn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C | [C][N][C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][#C][C][=Branch1][C][=O][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][P][C] | Cn1c5nc2c1c(=O)n6c(=O)n2C.c17ccc(Cl)c(Cl)c1.N14CCOCC1.C3CC4.N35.C67 |
CHEMBL4944532 | CCN1CCC[C@H](NCCc2nc(C)c(C)s2)C1 | [C][C][N][C][C][C][C@H1][Branch1][P][N][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][Ring1][S] | N13CCCC5C1.c16nc(C)c(C)s1.C4C6.CC3.N45 |
CHEMBL4944533 | COCCN(Cc1ccc(OC)c(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)c1ccccc1F | [C][O][C][C][N][Branch2][Ring2][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O6S(=O)(=O)c1cccc%11c1.c1%10ccc5c6c1.c19ccccc1F.C%11(F)(F)F.C4C7.N378.C39=O.CO4.C8%10.O5C |
CHEMBL4944534 | O=S(=O)(NC[C@H]1CCCNC1)c1c(Cl)cccc1C(F)(F)F | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C@H1][C][C][C][N][C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | O=S3(=O)c1c5cccc1Cl.C14CCCNC1.C5(F)(F)F.N23.C24 |
CHEMBL4944535 | COCCN(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)Nc1c(Cl)cccc1Cl | [C][O][C][C][N][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c1%12c(Cl)cccc1Cl.c14ccccc1.c13ccco1.C9C2=O.C7C8.N589.N2%10%11.C%10C4.C56=O.CO7.C%113.N6%12 |
CHEMBL4944536 | CCc1nnc(-c2ccc3ccn(CC(=O)Nc4ccccc4C)c3c2)o1 | [C][C][C][=N][N][=C][Branch2][Ring1][S][C][=C][C][=C][C][=C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][=Branch2] | c19ccc2ccn7c2c1.c16ccccc1C.c18nnc9o1.C7C5=O.CC8.N56 |
CHEMBL4944537 | CC1=CCCN(C(=O)Nc2ncc(C3CCOCC3)s2)C1 | [C][C][=C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][S][Ring1][O][C][Ring2][Ring1][Ring2] | CC1=CCCN4C1.c16ncc7s1.C17CCOCC1.C45=O.N56 |
CHEMBL1306469 | Cc1c(OC(C(=O)O)c2ccccc2)ccc2c1oc(=O)c1ccccc12 | [C][C][=C][Branch2][Ring1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][P][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | Cc1c4ccc2c1oc(=O)c1ccccc12.c15ccccc1.C35C(=O)O.O34 |
CHEMBL1306470 | CC1CCN(c2ccc3nnc(CCC(=O)NCC(C)c4ccccc4)n3n2)CC1 | [C][C][C][C][N][Branch2][Ring2][#Branch1][C][C][=C][C][=N][N][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][#Branch1][C][C][Ring2][Ring1][=N] | c17ccc2nnc8n2n1.CC1CCN7CC1.c19ccccc1.C8CC5=O.C6C9C.N56 |
CHEMBL1306471 | CC(=O)n1cc([C@H]2C=C(C(=O)Nc3ccccc3)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21 | [C][C][=Branch1][C][=O][N][C][=C][Branch2][Ring2][=Branch2][C@H1][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][#C][O][C][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][C] | CC(=O)n1cc%10c2ccccc21.C1%10C=C(C4=O)OC6C1.c18ccc9cc1.c17ccccc1.N47.O56.C58.C9O |
CHEMBL1306472 | CCOC(Cn1c(SCc2cc(C(C)=O)ccc2OC)nc2ccccc2c1=O)OCC | [C][C][O][C][Branch2][Ring2][Branch2][C][N][C][Branch2][Ring1][Ring2][S][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O][O][C][C] | n1%11c4nc2ccccc2c1=O.c1%12cc%10ccc18.C56C%11.C%10(C)=O.CC3.O35.S94.C9%12.O8C.O67.C7C |
CHEMBL4944561 | CNc1cc(C)nc(N2C[C@H](C)[C@@](O)(C3CC3)C2)n1 | [C][N][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=N][Ring1][P] | N15CC(C)C(O)(C2CC2)C1.c14cc(C)nc5n1.CN4 |
CHEMBL4944562 | CCc1nc(C)c(-c2nc(C3CC3)nn2[C@H]2CCS(=O)(=O)C2)o1 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][O][Ring2][Ring1][Branch1] | c14nc(C)c6o1.c16nc7nn15.C15CCS(=O)(=O)C1.C17CC1.CC4 |
CHEMBL4944563 | COC(=O)c1c(NC(C)=O)c2cc(N[C@H]3CCc4ccccc4C3)cnc2n1CCC(C)C | [C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][Branch1][S][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][N][=C][Ring1][P][N][Ring2][Ring1][Branch2][C][C][C][Branch1][C][C][C] | c1%10c7c2cc8cnc2n1%11.C19CCc2ccccc2C1.C%11CC(C)C.C5%10=O.C6(C)=O.CO5.N67.N89 |
CHEMBL4944564 | CCC(CC)C1CC(NC(=O)NCC2COCO2)CCO1 | [C][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][O][C][O][Ring1][Branch1][C][C][O][Ring1][S] | C17CC6CCO1.CCC7CC.C18COCO1.C34=O.N36.N45.C58 |
CHEMBL4944565 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccccc4)CC3)cc21 | [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][=C] | n18cc7c(=O)c2cc(F)c6cc21.S5(=O)(=O)c1ccccc1.N16CCN5CC1.C7(=O)O.CC8 |
CHEMBL4944566 | CC(C)(C)n1ncnc1NC(=O)Cn1cccn1 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1] | n14ncnc13.n15cccn1.CC4(C)C.C2(=O)C5.N23 |
CHEMBL4944567 | CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cncn4C)o3)C[C@H]2C(C)C)CC1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Branch2][C][C@@H1][C][=C][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][O][Ring1][O][C][C@H1][Ring2][Ring1][Ring1][C][Branch1][C][C][C][C][C][Ring2][Ring1][=N] | C18C=C(C)C9CC1%10.N15CCN6CC1.c17nnc%11o1.c1%11cncn1C.CC5=O.C%10(C)C.C68.C79 |
CHEMBL4944568 | CC(C)C(=O)N(CCCN1CCCC1)[C@H]1CCCN(C(=O)c2cn(C)cn2)C1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][Ring1][=C] | C17CCCN4C1.c18cn(C)cn1.CC(C)C3=O.N16CCCC1.C5CC6.N357.C48=O |
CHEMBL1306473 | CCCCN1C(=O)C2NN=C(C(=O)OC)C2C1=O | [C][C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2][C][Ring1][=N][=O] | N14C(=O)C2NN=C(C3=O)C2C1=O.CCCC4.O3C |
CHEMBL1306474 | COc1ccc(N(CN2C(=O)C3C4C=CC(C4)C3C2=O)C(=O)c2ccco2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][O][=O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][O] | N19C(=O)C2C3C=CC(C3)C2C1=O.c16ccc7cc1.c18ccco1.N57C9.C58=O.CO6 |
CHEMBL1306475 | CCCC(=O)Oc1ccccc1C1SCc2cc(C)c(C)cc2CS1 | [C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][S][Ring1][=N] | C15SCc2cc(C)c(C)cc2CS1.c14ccccc15.CCCC3=O.O34 |
CHEMBL522209 | CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)C2)C1c1c(Cl)cccc1Cl | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][Branch2][C][Ring1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | C3(=O)C1=C(C)NC2=C(C(=O)CC(C)C2)C15.c15c(Cl)cccc1Cl.CC4.O34 |
CHEMBL1876756 | O=C(c1[nH]c(C(F)(F)F)nc1-c1ccccc1)N1CCN(c2cccc(C(F)(F)F)n2)CC1 | [O][=C][Branch2][Ring1][#Branch2][C][NH1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][C][Ring1][S] | c15[nH]c6nc18.N13CCN4CC1.c14cccc7n1.c18ccccc1.C6(F)(F)F.C7(F)(F)F.O=C35 |
CHEMBL522192 | Fc1ccc(C2(c3ccc(F)cc3)CNC(c3ncccn3)=N2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | C145CNC(c2ncccn2)=N1.Fc1ccc4cc1.c15ccc(F)cc1 |
CHEMBL522243 | CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCOCC4)[nH]c3c2)CC1 | [C][C][Branch1][C][C][N][C][C][C][Branch2][Ring1][=N][O][C][=C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][NH1][C][Ring1][=N][=C][Ring1][P][C][C][Ring2][Ring1][Branch2] | c17ccc2cc9[nH]c2c1.N18CCC6CC1.N15CCOCC1.CC8C.C59=O.O67 |
CHEMBL4944594 | O=C(Cc1noc2ccccc12)N1CCC[C@@]2(CCOC2)C1 | [O][=C][Branch1][#C][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2] | N13CCCC2(CCOC2)C1.c14noc2ccccc12.O=C3C4 |
CHEMBL4944598 | O=S(=O)(c1cccc2nsnc12)N1C[C@H](O)[C@@H](F)C1 | [O][=S][=Branch1][C][=O][Branch1][=C][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][N][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][F][C][Ring1][#Branch1] | O=S3(=O)c1cccc2nsnc12.N13CC(O)C(F)C1 |
CHEMBL521314 | CC1=C(CC/C(C)=C/CC/C(=C\CC(O)C2=CC(=O)OC2O)CO)C(C)(C)CCC1 | [C][C][=C][Branch2][Ring1][P][C][C][/C][Branch1][C][C][=C][/C][C][/C][=Branch2][Ring1][C][=C][\C][C][Branch1][C][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=N] | CC1=C(CCC=3C)C(C)(C)CCC1.C=4CC(O)C1=CC(=O)OC1O.C=3CCC=4CO |
CHEMBL1369685 | COc1ccc(N2CCN(C(=O)C34CCC(C)(C(=O)C3)C4(C)C)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | C128CCC(C)(C(=O)C1)C2(C)C.c16ccc7cc1.N17CCN5CC1.C58=O.CO6 |
CHEMBL1369686 | CC1=C(C(=O)NCc2cccc(Cl)c2)C2(CCCCCC2)OC1=O | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][#Branch1][O][C][Ring2][Ring1][=Branch1][=O] | CC1=C(C3=O)C2(CCCCCC2)OC1=O.c15cccc(Cl)c1.N34.C45 |
CHEMBL4944629 | COc1cc2ccc3c(CCN(C)C(=O)c4cc(OC)c5c(c4)OCCCO5)cc(OC)c(OC)c3c2cc1OC | [C][O][C][=C][C][=C][C][=C][C][Branch2][Ring1][S][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][C][C][O][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Ring2][Ring1][=N][=C][Ring2][Ring1][P][C][=C][Ring2][Ring2][B... | c17cc2ccc3c%14cc9c%10c3c2cc1%11.c1%13cc8c2c(c1)OCCCO2.C%14C%12.N6%12C.C6%13=O.CO7.O8C.O9C.O%10C.O%11C |
CHEMBL4944630 | C#CCN(CCOC)Cc1cccs1 | [C][#C][C][N][Branch1][Branch1][C][C][O][C][C][C][=C][C][=C][S][Ring1][Branch1] | c16cccs1.C#CC3.N345.C4C2.O2C.C56 |
CHEMBL4944631 | CCN(C(=O)Cc1cncnc1)[C@@H](C)Cc1ccc(OC)cc1 | [C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c17ccc3cc1.c16cncnc1.C2(=O)C6.C5(C)C7.N245.CC4.O3C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.