ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1095885 | O=C(O)c1cccc(CN2CCn3c(=O)n(-c4cccc(Cl)c4)c(=O)c4cccc2c43)c1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][N][C][C][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Ring2][Ring1][Branch1][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=N] | N15CCn2c(=O)n8c(=O)c3cccc1c32.c16cccc7c1.c18cccc(Cl)c1.O=C6O.C57 |
CHEMBL4938093 | Cc1ccc(CN2C(=O)N[C@@](C)(CC(C)C)C2=O)c(C)n1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][O][=O][C][Branch1][C][C][=N][Ring2][Ring1][Ring2] | N13C(=O)NC4(C)C1=O.Cc1ccc5c(C)n1.C4C(C)C.C35 |
CHEMBL4938094 | COc1cc(NC(=O)c2cccnc2)c(OC)cc1NC(=O)c1cccnc1 | [C][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15cc7c6cc18.c19cccnc1.c1%10cccnc1.C39=O.C4%10=O.CO5.N37.O6C.N48 |
CHEMBL4938095 | CCC[C@@H](CNc1cncc(N(C)C)n1)N(C)C | [C][C][C][C@@H1][Branch2][Ring1][C][C][N][C][=C][N][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][=Branch2][N][Branch1][C][C][C] | c14cncc5n1.CCCC2C3.N5(C)C.N2(C)C.N34 |
CHEMBL4938096 | COc1cc2ccccc2cc1C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 | [C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][S] | c15cc2ccccc2cc17.c18nc2cc(Cl)ccc2o1.c16ccc8cc1.C47=O.CO5.N46 |
CHEMBL1160380 | O=C(O)c1ccc(N2C(=O)/C(=C\C=C\c3ccccc3)SC2=S)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][/C][=Branch1][N][=C][\C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][#C][=S][C][=C][Ring2][Ring1][=Branch1] | N17C(=O)C=5SC1=S.c14ccc7cc1.C=6c1ccccc1.O=C4O.C=5C=6 |
CHEMBL1877135 | COc1cccc(NC(=S)NC2CC(C)CC(C)(C)C2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=S][N][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | C15CC(C)CC(C)(C)C1.c13cccc4c1.N4C(=S)N5.CO3 |
CHEMBL4938156 | CC(C)OCCC(=O)NC[C@H]1CCC=CO1 | [C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][=C][O][Ring1][=Branch1] | C16CCC=CO1.C4CC2=O.CC3C.O34.N25.C56 |
CHEMBL4938157 | C=CC[C@H](CC)NC(=O)NCC(=O)Nc1ccccc1 | [C][=C][C][C@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C=CCC5CC.c17ccccc1.C6C4=O.C23=O.N25.N36.N47 |
CHEMBL4938158 | O=S1(=O)CC[C@H](c2nc(-c3ccncc3)nn2C2CCCCC2)C1 | [O][=S][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][#Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | O=S1(=O)CCC5C1.c15nc6nn14.c16ccncc1.C14CCCCC1 |
CHEMBL1877136 | COc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)C1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][Branch1][C][C][=O][C][Ring2][Ring1][=Branch1] | S8(=O)(=O)c1ccc2c(c1)CCCN25.c16ccccc1%10.C19CCCN8C1.C49=O.C5(C)=O.CO6.C7%10.N47 |
CHEMBL1164627 | CCN(CC)CCCNc1ccc2c(ccc3c4cc5c(cc4cnc23)OCO5)n1 | [C][C][N][Branch1][Ring1][C][C][C][C][C][N][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=Branch1][N][=C][C][Ring1][=Branch1][=C][N][=C][Ring1][=C][Ring1][#Branch2][O][C][O][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | c1%10ccc2c(ccc3c4cc5c(cc4cnc23)OCO5)n1.C8CC9.N678.CC6.C7C.N9%10 |
CHEMBL1161819 | N[C@@H](C[C@@]1(C(=O)O)Cc2ccccc2O1)C(=O)O | [N][C@@H1][Branch2][Ring1][=Branch1][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][=Branch1][C][=O][O] | C134Cc2ccccc2O1.NC(C4)C(=O)O.C3(=O)O |
CHEMBL4938224 | CCc1ccc2ncc(C(=O)c3ccc(Cl)cc3)c(O)c2c1 | [C][C][C][=C][C][=C][N][=C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c16ccc2ncc4c(O)c2c1.c15ccc(Cl)cc1.C45=O.CC6 |
CHEMBL4938225 | O=C(NC[C@H]1CCOC2(CCC2)C1)c1ccncc1Br | [O][=C][Branch2][Ring1][C][N][C][C@H1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Br] | C16CCOC2(CCC2)C1.c15ccncc1Br.O=C35.N34.C46 |
CHEMBL4938226 | Cc1cc(C(=O)NCCn2c(C)cnc2C2CC2)n(C)n1 | [C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][N][=Ring2][Ring1][Ring2] | Cc1cc5n(C)n1.n16c(C)cnc17.C35=O.C4C6.C17CC1.N34 |
CHEMBL1368898 | O=C(COc1ccccc1C(=O)Nc1ccccc1)c1ccc(F)cc1 | [O][=C][Branch2][Ring1][Branch2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccccc17.c16ccc(F)cc1.c15ccccc1.O=C6C3.C27=O.O34.N25 |
CHEMBL1368899 | COc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][N][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] | c14ccc7cc1.c1%10nnc8n19.c19ccc(F)cc1.N15CCCCC1.C7(=O)C6.CO4.S6%10.C58 |
CHEMBL1368900 | COc1ccccc1N1C(=O)c2cccc3c(C(=O)O)ccc(c23)C1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch1][=Branch1][=C][Ring1][=N][Ring1][=Branch2][C][Ring1][P][=O] | N16C(=O)c2cccc3c5ccc(c23)C1=O.c14ccccc16.C5(=O)O.CO4 |
CHEMBL4938277 | O=C(NCC(F)(F)F)N1CC[C@@]2(C1)OCc1ccccc12 | [O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N14CCC2(C1)OCc1ccccc12.C5C(F)(F)F.O=C34.N35 |
CHEMBL4938278 | COc1ccc(CCNC(=O)c2cc(OCc3ccccc3)no2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][=N][C][=C][Ring2][Ring1][Branch2] | c17ccc%10cc1.c19cc6no1.c1%11ccccc1.C%10C8.C49=O.CO7.N48.O56.C5%11 |
CHEMBL4938279 | O=C(NCc1cccnc1-c1ccsc1)[C@@H]1CCCO1 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][S][C][=Ring1][Branch1][C@@H1][C][C][C][O][Ring1][Branch1] | c15cccnc16.c16ccsc1.C14CCCO1.O=C24.N23.C35 |
CHEMBL4938280 | O=C(N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O)c1cccnc1 | [O][=C][Branch2][Ring1][=C][N][C@@H1][C][C@H1][Branch1][S][C][N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Ring1][#C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | C15CC8C(O)C1O.n17cc9nn1.c16cccnc1.O=C46.C19CC1.N45.C78 |
CHEMBL4938281 | CN(C)S(=O)(=O)CCN1CCC(c2nc3c(s2)CCCC3)CC1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][C][Branch1][S][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C] | c16nc2c(s1)CCCC2.N14CCC6CC1.S5(=O)(=O)CC4.CN5C |
CHEMBL4938282 | Cc1cnccc1CN(C)c1nc(-c2ccncc2)nc2c1c(C)nn2C | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | c14nc6nc2c1c(C)nn2C.Cc1cnccc15.c16ccncc1.N34C.C35 |
CHEMBL1368902 | CSc1cccc(NC(=O)CCC(=O)O)c1 | [C][S][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][=C][Ring1][=C] | c14cccc3c1.C2(=O)CCC(=O)O.CS4.N23 |
CHEMBL1370620 | COc1ccc(N2C(=O)CCC2(C#N)c2ccc(Br)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | N14C(=O)CCC15C#N.c13ccc4cc1.c15ccc(Br)cc1.CO3 |
CHEMBL1370621 | COc1ccc(/C=C/C(=O)NCCNC2=NS(=O)(=O)c3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][/C][=C][/C][=Branch1][C][=O][N][C][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2] | N7C1=NS(=O)(=O)c2ccccc21.c15ccc(C=8)cc1.C=8C4=O.C6C7.CO5.N46 |
CHEMBL4938338 | CS(=O)(=O)Cc1ccc(N2CC(c3ccncc3)C2)nc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][P][N][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][=C][Ring1][S] | c15ccc4nc1.c16ccncc1.CS(=O)(=O)C5.N14CC6C1 |
CHEMBL4938339 | Cc1cnc(NC[C@H]2CCCCS2(=O)=O)nc1C | [C][C][=C][N][=C][Branch1][#C][N][C][C@H1][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][N][=C][Ring1][S][C] | Cc1cnc4nc1C.C15CCCCS1(=O)=O.N34.C35 |
CHEMBL4938340 | Cc1ccc(C)c(C(=O)c2ccccc2C(=O)N2CC[C@H](N)C2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c4c1.c15ccccc16.N13CCC(N)C1.C45=O.C36=O |
CHEMBL4938341 | CC(C)CNC(=O)c1cc(C(C)C)n2nc(-c3ccccn3)cc2n1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][O][N][=Ring2][Ring1][C] | c16cc7n2nc8cc2n1.c18ccccn1.CC(C)C5.C46=O.C7(C)C.N45 |
CHEMBL4938342 | CN(C)C(=O)[C@H]1CCN(c2nc3cc(C(F)(F)F)ccc3s2)C1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][Branch2][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][S][Ring1][=N][C][Ring2][Ring1][C] | c15nc2cc7ccc2s1.C16CCN5C1.C7(F)(F)F.CN4C.C46=O |
CHEMBL4938343 | CNc1nn(CC(=O)NCc2ccccc2Cl)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 | [C][N][C][=N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][N][=C][Ring2][Ring1][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | c15nn6c(N)c18.c17ccccc1Cl.c19ccc(Cl)cc1.c18nc9no1.C6C3=O.CN5.N34.C47 |
CHEMBL1370740 | COCCCNC(=O)c1c(NC(=O)c2cc(=O)c3ccccc3o2)sc2c1CCCC2 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][S][C][=C][Ring2][Ring1][Ring1][C][C][C][C][Ring1][=Branch1] | c19cc(=O)c2ccccc2o1.c1%10c8sc2c1CCCC2.C6CC7.C4%10=O.C59=O.CO6.N47.N58 |
CHEMBL1370741 | Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4ccccc4F)cc3)oc2C)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P][O][C][=Ring2][Ring1][=Branch1][C][C][=C][Ring2][Ring1][P] | Cc1ccc(S(=O)(=O)C8)cc1.c18nc%10oc1C.c1%10ccc7cc1.c19ccccc1F.C57=O.N56.C69 |
CHEMBL1370742 | COC(=O)C(Sc1nc(C)cc(C)c1C#N)c1ccccc1 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc(C)cc(C)c1C#N.c14ccccc1.C2(=O)C34.CO2.S35 |
CHEMBL1364796 | COc1cc(OC)c(C=O)c(OC(=O)N2CCOCC2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][C][=O][C][Branch1][=C][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c15cc6c(C=O)c7c1.N14CCOCC1.C34=O.CO5.O6C.O37 |
CHEMBL1364797 | O=C(C1COc2ccccc2O1)N1CCN(c2ccc(F)cc2)CC1 | [O][=C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | C15COc2ccccc2O1.N13CCN4CC1.c14ccc(F)cc1.O=C35 |
CHEMBL1364798 | COC(=O)c1ccc(NC(=O)CSc2nc3cc4ccccc4cc3[nH]2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][NH1][Ring1][=N][C][=C][Ring2][Ring1][Branch2] | c1%10nc2cc3ccccc3cc2[nH]1.c19ccc8cc1.C6(=O)C7.C59=O.CO5.N68.S7%10 |
CHEMBL4938396 | CC1CC(C)CN(CCN(CCC(=O)N2CCNCC2)S(=O)(=O)c2ccc(F)c(F)c2)C1 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring2][=Branch2][C][C][N][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][#C] | S7(=O)(=O)c1ccc(F)c(F)c1.CC1CC(C)CN4C1.N13CCNCC1.C6CC3=O.C4C5.N567 |
CHEMBL4938397 | Cc1ccc(CNC2CCN(C)CC2)c(OCc2ccco2)c1 | [C][C][=C][C][=C][Branch1][=C][C][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][#Branch2][O][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | Cc1ccc8c4c1.C16CCN(C)CC1.c17ccco1.C58.N56.O34.C37 |
CHEMBL4938398 | N#CCN(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2 | [N][#C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.c16ccccc1.C3(=O)CC7.N#CC4.N345.C56 |
CHEMBL4938399 | O=C(NCc1cnc2n1CCCC2)c1ccc(OC(F)F)nc1 | [O][=C][Branch1][S][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][N][=C][Ring1][#Branch2] | c17cnc2n1CCCC2.c16ccc4nc1.O4C(F)F.O=C36.N35.C57 |
CHEMBL4938400 | CN(CCC1(O)CCCC1)Cc1cc2ccccc2[nH]1 | [C][N][Branch1][=N][C][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15cc2ccccc2[nH]1.C16(O)CCCC1.CN34.C3C6.C45 |
CHEMBL4938401 | Cc1c(NC(=O)[C@@H](F)C(F)(F)F)c(=O)n(C2CCCCC2)n1C | [C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][C] | Cc1c4c(=O)n5n1C.C3(=O)C(F)C(F)(F)F.C15CCCCC1.N34 |
CHEMBL4938402 | CC1CCCCC1NC(=O)C1c2cccn2CC(=O)N1Cc1ccccc1 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3(=O)C1c2cccn2CC(=O)N15.CC1CCCCC14.c16ccccc1.N34.C56 |
CHEMBL4938403 | COc1ccccc1CC1(O)CCN(C(=O)NCC[C@H]2CCC(=O)N2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring2][Ring1][C] | C18(O)CCN3CC1.c15ccccc19.C17CCC(=O)N1.C34=O.C6C7.CO5.C89.N46 |
CHEMBL1364799 | Cc1ccc(SC(C)C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][P][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8cc1.c16cccc7c1.C4(C)C3=O.S5(C)(=O)=O.N57C.S48.N36 |
CHEMBL1364800 | CSc1ccc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 | [C][S][C][=C][C][=C][Branch2][Ring2][O][/C][=C][/C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][P][C][=C][Ring2][Ring1][#C] | S7(=O)(=O)c1ccc(C)cc1C.c19ccc(C=8)cc1.N15CCN7CC1.C=8C4=O.C6C5=O.CS9.O46 |
CHEMBL1364924 | COc1cc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][P][C][Branch1][#Branch1][C][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][N][Ring1][#C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C] | c17c9cc2ccccn12.c14cc8cc5c16.C78C[N+](=O)[O-].c19ccccc1.CO4.O5C.O6C |
CHEMBL4938462 | CC(C)Cn1ccnc1NCc1cnnn1C | [C][C][Branch1][C][C][C][N][C][=C][N][=C][Ring1][Branch1][N][C][C][=C][N][=N][N][Ring1][Branch1][C] | n14ccnc13.c15cnnn1C.CC(C)C4.N23.C25 |
CHEMBL4938463 | CC(C)(C)n1ncc2c(=O)[nH]c(NCC=Cc3ccccc3)nc21 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][C][=Branch1][C][=O][NH1][C][Branch1][=N][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][P][Ring2][Ring1][Ring2] | n17ncc2c(=O)[nH]c5nc21.C=6c1ccccc1.CC7(C)C.C4C=6.N45 |
CHEMBL4938464 | Cc1cc(C)n2c(=O)c3ccccc3nc2c1C#N | [C][C][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Ring1][S][C][#N] | Cc1cc(C)n2c(=O)c3ccccc3nc2c1C#N |
CHEMBL4938465 | Cc1cc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)on1 | [C][C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Ring1][P][O][N][=Ring2][Ring1][Branch2] | N15CCN6CC1.Cc1cc7on1.c18nc9no1.c19cccs1.C57=O.C68 |
CHEMBL4938466 | Cc1ccccc1CNC(=O)c1ccc(N2CCc3ccccc32)s1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][S][Ring1][=C] | N16CCc2ccccc21.Cc1ccccc18.c17ccc6s1.C47=O.C58.N45 |
CHEMBL4938467 | CC[C@@H](C(N)=O)N(C(=O)c1cc(O)nc2ccccc12)c1ccccc1 | [C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cc(O)nc2ccccc12.CCC4C(N)=O.c15ccccc1.N345.C36=O |
CHEMBL1366764 | CCc1ccc(NC(=O)c2cnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | c19cnc6c2ccccc12.c1%10ccc8cc1.N16CCN7CC1.c17ccccn1.C59=O.CC%10.N58 |
CHEMBL1366765 | CC(CNC(=O)C(=O)NC(C)CCc1ccccc1)Cc1ccccc1 | [C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.c17ccccc1.CC(C4)C7.C2(=O)C3=O.C5(C)CC6.N24.N35 |
CHEMBL1366888 | CCCOc1ccc(CC(=O)NN=C(S)Nc2ccccc2)cc1Br | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][Br] | C6C(=O)NN=C(S)N5.c14ccc6cc1Br.c15ccccc1.CCC3.O34 |
CHEMBL1366889 | O=C1CCCC2=C1C1(CCCC1)NC(Nc1nc3ccccc3s1)=N2 | [O][=C][C][C][C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][N][C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][Ring2][Ring1][Ring2] | O=C1CCCC2=C1C1(CCCC1)NC(N4)=N2.c14nc2ccccc2s1 |
CHEMBL4938530 | COc1ncc(NS(=O)(=O)Cc2ccc(C)cc2)cn1 | [C][O][C][=N][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | c13ncc5cn1.c16ccc(C)cc1.S4(=O)(=O)C6.CO3.N45 |
CHEMBL4938531 | COc1ccc(N2C(=O)[C@H](CC(=O)N3CCc4ccccc4C3)N=C2O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][=C][Ring2][Ring1][Ring1][O][C][=C][Ring2][Ring1][#Branch2] | N15CCc2ccccc2C1.N18C(=O)C7N=C1O.c16ccc8cc1.C7C5=O.CO6 |
CHEMBL4938533 | C[C@@H](CN1CCCCC1)NC(=O)c1nc(C2CC2)nn1C | [C][C@@H1][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C] | c16nc7nn1C.N15CCCCC1.CC4C5.C36=O.C17CC1.N34 |
CHEMBL1366890 | O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][Ring2][Ring1][Branch2] | S5(=O)(=O)c1ccc(S6(=O)=O)cc1.c17ccccc1F.N14CCN5CC1.N16CCCCC1.O=C47 |
CHEMBL1366892 | O=S(=O)(NCCSc1ccccn1)c1ccc(Cl)cc1 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=S4(=O)c1ccc(Cl)cc1.c15ccccn1.C2C3.N24.S35 |
CHEMBL1368638 | CN(C)CCNc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1 | [C][N][Branch1][C][C][C][C][N][C][=N][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Cl][S][Ring1][#C] | c15nc(S(=O)(=O)c2ccccc2)c(Cl)s1.CN3C.C3C4.N45 |
CHEMBL4938592 | CCN(CC)S(=O)(=O)N[C@@H](C)CCc1ccc(OC)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | N34S(=O)(=O)N5.c16ccc2cc1.C5(C)CC6.CC3.C4C.O2C |
CHEMBL1368640 | Cc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][O][C][=C][O][C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring1][O][=C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][=N] | c17coc%12cc1=O.Cc1ccc%11cc1.c1%13nnc9s1.C5%11=O.C6%10=O.C1%10CC1.O57.C8%12.S8%13.N69 |
CHEMBL4938650 | CC(C)c1cnc(N[C@H]2CCN(C(C)(C)C)C2)nc1 | [C][C][Branch1][C][C][C][=C][N][=C][Branch2][Ring1][Ring1][N][C@H1][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][N][=C][Ring1][S] | c16cnc4nc1.C15CCN3C1.C3(C)(C)C.CC6C.N45 |
CHEMBL4938651 | CC1CN(C(C)C)CC1NS(=O)(=O)Cc1ccon1 | [C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1] | CC1CN2CC14.S3(=O)(=O)C5.c15ccon1.C2(C)C.N34 |
CHEMBL4938652 | Cn1nc(C2CC2)cc1C(=O)NC[C@H]1CCC2(CCOCC2)CO1 | [C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][O][Ring1][O] | C16CCC2(CCOCC2)CO1.Cn1nc7cc15.C17CC1.C35=O.N34.C46 |
CHEMBL4938654 | CC(C)c1nnc(CN2CCC3(CC2)C[C@H](c2ccccc2)CN(C)C3)o1 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][S][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Ring1][#C][O][Ring2][Ring1][Branch2] | N14CCC2(CC1)CC7CN(C)C2.c15nnc6o1.c17ccccc1.CC5C.C46 |
CHEMBL1368768 | COc1ccccc1CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c17ccc(S5(=O)=O)cc1.c16cc(C)nc(C)n1.c14ccccc18.C8CC3=O.CO4.N37.N56 |
CHEMBL1368770 | COc1ccc(C2CC(c3cccs3)=NN2C(=O)CN2CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | C16CC(c2cccs2)=NN1C(=O)C5.c14ccc6cc1.N15CCCCC1.CO4 |
CHEMBL1370626 | O=C(O)c1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring1][P][C][=C][Ring2][Ring1][O] | S4(=O)(=O)c1cccc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1.c16ccc5cc1.O=C6O.N45 |
CHEMBL4938707 | CC(C)(C)OC(=O)CCC(=O)N1CCCOc2ccccc21 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N14CCCOc2ccccc21.C3(=O)CCC4=O.CC5(C)C.O35 |
CHEMBL4938708 | CCOC(c1noc(C(C)Cc2ccc(C)cc2)n1)C1CCOCC1 | [C][C][O][C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][#C][C][C][C][O][C][C][Ring1][=Branch1] | c18ccc(C)cc1.c15noc6n1.C17CCOCC1.C6(C)C8.C457.CC3.O34 |
CHEMBL4938710 | CC(=O)Nc1cccc(NC(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N] | c1%10ccc2c(c1)nc(C)n2%11.c18cccc9c1.c1%11ccccc1.C6(=O)C7.CC5=O.C4%10=O.N58.N69.O47 |
CHEMBL4938711 | OCCNc1nc([C@H]2CCOC2)cc(N2CCN(c3ccncc3)CC2)n1 | [O][C][C][N][C][=N][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][#Branch1] | c15nc6cc8n1.N16CCN7CC1.c17ccncc1.C18CCOC1.OCC4.N45 |
CHEMBL4938712 | CC(CC(O)c1ccccc1)Nc1nc(C(C)C)no1 | [C][C][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2] | CC2CC5O.c15ccccc1.c13nc4no1.C4(C)C.N23 |
CHEMBL4938714 | CC(C)(C)Oc1cccc(CN2CCc3nccc(N)c3C2)n1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][C][C][=N][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][O][=N][Ring2][Ring1][C] | N16CCc2nccc(N)c2C1.c15cccc7n1.CC4(C)C.O45.C67 |
CHEMBL4938715 | CCC(=O)N(Cc1ccc(C)cc1)c1ccc(CC(=O)NCCOC)cc1 | [C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][=C][Ring1][=C] | c18ccc(C)cc1.c17ccc9cc1.CCC2=O.C9C3=O.N257.C6C4.C58.N36.O4C |
CHEMBL1370627 | O=C(NCCc1ccccc1)c1noc2c1CCCCC2 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c15noc2c1CCCCC2.c16ccccc1.O=C35.C4C6.N34 |
CHEMBL1370628 | Cc1ccc(S(=O)(=O)Nc2c(C)ccc3nsnc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=N][S][N][=C][Ring1][#Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S4(=O)=O)cc1.c15c(C)ccc2nsnc12.N45 |
CHEMBL1370630 | COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][O] | C15CC(c2ccccc2)=NN1c1ccc(S(N)(=O)=O)cc1.c14ccc5cc1.CO4 |
CHEMBL1370746 | CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C)cc3)ccc2Cl)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Cl][C][=C][Ring2][Ring1][O] | S7(=O)(=O)c1cc9ccc1Cl.c16ccc8cc1.c1%10ccc(C)cc1.C4%10=O.CC5.O56.N78.N49 |
CHEMBL1370747 | Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1 | [N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Nc1nnc3c4n1.c13ccccc1.c14ccccc1 |
CHEMBL1370748 | Cc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4c5c(sc4n3)CCCC5)cc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][#Branch2][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][P] | c1%12cc(=O)n2c3c(sc2n1)CCCC3.Cc1cccc%10c1.c19ccc%11cc1.C7%10=O.C6%11=O.N79.O68.C8%12 |
CHEMBL1365064 | CC1CCc2[nH]c3ccc(C(=O)N(C)CC(=O)Nc4ccccc4C(F)(F)F)cc3c2C1 | [C][C][C][C][C][NH1][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch2][C][=Ring2][Ring1][O][C][Ring2][Ring1][#C] | CC1CCc2[nH]c3ccc9cc3c2C1.c18ccccc1%10.C7C6=O.C%10(F)(F)F.C59=O.N57C.N68 |
CHEMBL4938865 | CC(C)CN(CC(N)=O)CC1=CCCOC1 | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][=C][C][C][O][C][Ring1][=Branch1] | C4C1=CCCOC1.CC(C)C2.C3C(N)=O.N234 |
CHEMBL4938866 | CCCC1(CCC)NC(=O)N(CC(=O)NC)C1=O | [C][C][C][C][Branch1][Ring2][C][C][C][N][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][Ring1][=C][=O] | C145NC(=O)N3C1=O.C3C2=O.CCC4.C5CC.N2C |
CHEMBL4938867 | Cc1cc(C)n([C@H](Nc2ccc(Br)cn2)c2ccc(Cl)cc2Cl)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][N][C@H1][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][=Ring2][Ring1][#Branch1] | c16ccc(Cl)cc1Cl.Cc1cc(C)n5n1.c14ccc(Br)cn1.C356.N34 |
CHEMBL4938868 | O=S(=O)(c1ccccc1)c1cnc2c(Br)c(-c3ccccc3)nn2c1-c1ccc(Cl)cc1 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][=C][Branch1][C][Br][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][N][C][=Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=S(=O)(c1ccccc1)c1cnc2c(Br)c4nn2c15.c15ccc(Cl)cc1.c14ccccc1 |
CHEMBL4938869 | COc1ccc(/C=C/c2nc(-c3ccc4c(c3)ncn4CCC(=O)N3CCOCC3)no2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][/C][=C][/C][=N][C][Branch2][Ring1][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][S] | c19ccc2c(c1)ncn28.c16ccc(C=7)cc1.C=7c1nc9no1.N15CCOCC1.C8CC5=O.CO6 |
CHEMBL4938870 | CCCN(CC(=O)c1c(C(C)C)nn(-c2ccc(C)cc2)c1O)C(=O)c1cccc(C(F)(F)F)c1 | [C][C][C][N][Branch2][Ring2][C][C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c16c8nn%10c1O.c1%10ccc(C)cc1.c17cccc9c1.C5C6=O.C9(F)(F)F.CCC4.N345.C8(C)C.C37=O |
CHEMBL4938871 | Cc1ccccc1-c1cc2c(N3CCN(C4CCCCC4)CC3)nccn2n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][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][N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch1] | c17cc2c5nccn2n1.Cc1ccccc17.N15CCN6CC1.C16CCCCC1 |
CHEMBL4938872 | Cc1ccc(-c2ccc(=O)[nH]n2)cc1NC(=O)CN1CCCC1=O | [C][C][=C][C][=C][Branch1][N][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O] | Cc1ccc6cc14.c16ccc(=O)[nH]n1.N15CCCC1=O.C3(=O)C5.N34 |
CHEMBL1365067 | CCc1ccc(NC(=S)N2CCCC(C(F)(F)F)C2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=S][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | N3C(=S)N1CCCC4C1.c15ccc3cc1.C4(F)(F)F.CC5 |
CHEMBL1365068 | COc1cccc(C2=CC(c3ccc(N(C)C)cc3)n3nnnc3N2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=C][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][N][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | c14cccc(C2=CC(c3ccc5cc3)n3nnnc3N2)c1.N5(C)C.CO4 |
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