ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4941096 | O=C1CCN(C(=O)Cc2ccc(Br)cc2)CCN1 | [O][=C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][N][Ring1][P] | O=C1CCN3CCN1.c14ccc(Br)cc1.C3(=O)C4 |
CHEMBL4941097 | O=C([C@@H]1COc2ccccc2C1)N1CCCN(CC(F)F)CC1 | [O][=C][Branch1][#C][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][O] | C15COc2ccccc2C1.N13CCCN4CC1.C4C(F)F.O=C35 |
CHEMBL4941098 | C=CCN(C)c1nnc(C2CCCCO2)n1CC(OC)C1CC1 | [C][=C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][O][Ring1][=Branch1][N][Ring1][O][C][C][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1] | c15nnc8n16.C18CCCCO1.C6C37.C=CC4.N45C.C17CC1.O3C |
CHEMBL4941099 | O=C(NCc1c(O)cccc1F)N[C@H]1CCO[C@@H]1c1cccnc1 | [O][=C][Branch1][#C][N][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][F][N][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16c(O)cccc1F.C15CCOC17.c17cccnc1.O=C23.N24.C46.N35 |
CHEMBL4941100 | CN1CCCC2(CC1)CCN(c1cnc3ccccc3n1)CC2 | [C][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][C][C][N][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][C] | CN1CCCC2(CCN4CC2)CC1.c14cnc2ccccc2n1 |
CHEMBL4941101 | CC#CCN1C(=O)Nc2ccccc2S1(=O)=O | [C][C][#C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][=Branch1][C][=O][=O] | N13C(=O)Nc2ccccc2S1(=O)=O.CC#CC3 |
CHEMBL4941102 | Cc1ccc(C)c(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@H]2c2ccccc2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][C][=C][C][=C][Ring1][Branch1][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Ring2] | N16Cc2c(C)nn8c2-n2cccc2C1c1ccccc1.Cc1ccc(C)c7c1.c18ccccc1.C56=O.N57 |
CHEMBL4941104 | C[C@H](O)CNC(=O)c1ccc(OC2CCOCC2)nc1 | [C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][=N] | c17ccc4nc1.C15CCOCC1.CC(O)C6.C37=O.N36.O45 |
CHEMBL4941105 | CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(=O)NCCC(=O)Nc1nccs1)O[C@@H]1OC(C)(C)O[C@@H]12 | [C][C][Branch1][C][C][O][C@H1][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][O][C@@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Branch1][Ring2][Ring1][=Branch2] | CC1(C)OC2C8OC3OC(C)(C)OC3C2O1.C6CC5=O.c17nccs1.C48=O.N46.N57 |
CHEMBL1365405 | O=C(COC(=O)c1cc[n+]([O-])cc1)NCc1ccccc1Cl | [O][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16cc[n+]([O-])cc1.c17ccccc1Cl.O=C3C4.C26=O.O24.N35.C57 |
CHEMBL1365406 | Cc1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)no1 | [C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][Ring2] | c15ccc7cc1.Cc1cc6no1.C3(=O)C4.C7(C)(C)C.N36.O45 |
CHEMBL1365408 | CCn1cc(/C=C(\NC(=O)c2ccccc2OC)C(=O)N2CCN(C)CC2)c2ccccc21 | [C][C][N][C][=C][Branch2][Ring2][Ring1][/C][=C][Branch1][S][\N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C] | n18cc(C=7)c2ccccc21.c16ccccc15.N14CCN(C)CC1.C=7(N3)C4=O.C36=O.CC8.O5C |
CHEMBL1365409 | CCOCCN(C(=O)COC)c1cccc(OC)c1 | [C][C][O][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c18cccc6c1.C2(=O)C5.C4C7.N278.CC3.O34.O5C.O6C |
CHEMBL1365410 | Cc1ccc(C(=O)CCC(=O)NC2CCCC(C)C2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Branch1] | C14CCCC(C)C1C.Cc1ccc5cc1.C5(=O)CCC3=O.N34 |
CHEMBL1365411 | CCCNC(=O)c1ccc2c(O)c(O)c(-c3ccc(C)cc3)nc2c1 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c16ccc2c(O)c(O)c7nc2c1.c17ccc(C)cc1.CCC5.C46=O.N45 |
CHEMBL1365413 | COc1ccc(CNC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N] | C19Cc2ccccc2CN1.c17ccc%11cc1.C1%10CCN6CC1.C5%10=O.C69=O.CO7.C8%11.N58 |
CHEMBL4941134 | Cc1cc(C(=O)NCc2ccc(N3CCCCC3)nc2)on1 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][N][O][N][=Ring2][Ring1][Branch1] | c18ccc6nc1.Cc1cc7on1.N16CCCCC1.C47=O.N45.C58 |
CHEMBL4941135 | Cc1cc(N2CCC(O)CC2)nc(N2CCC(O)CC2)c1C#N | [C][C][=C][C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=N][C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2][C][#N] | Cc1cc3nc4c1C#N.N13CCC(O)CC1.N14CCC(O)CC1 |
CHEMBL4941136 | COc1cc(C(=O)NCCn2nc(C)ccc2=O)ncn1 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][N][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=O][=N][C][=N][Ring2][Ring1][Ring1] | n17nc(C)ccc1=O.c14cc6ncn1.C36=O.C5C7.CO4.N35 |
CHEMBL4941137 | CC1CCN(Cc2ccc(C(=O)N[C@H]3CC(=O)N(C)C3)o2)CC1 | [C][C][C][C][N][Branch2][Ring1][=C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][O][Ring1][#C][C][C][Ring2][Ring1][=Branch1] | CC1CCN5CC1.C16CC(=O)N(C)C1.c18ccc7o1.C47=O.C58.N46 |
CHEMBL4941139 | O=C(CC[C@@H]1NC(=O)NC1=O)N[C@H]1CCCN(Cc2ccccc2)C1 | [O][=C][Branch1][=C][C][C][C@@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][N][C@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | C16NC(=O)NC1=O.C15CCCN4C1.c17ccccc1.O=C3CC6.N35.C47 |
CHEMBL1877098 | COc1ccc(CNC(=O)CSc2[nH]nc(C)c2[N+](=O)[O-])cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][S][C][NH1][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch1] | c18[nH]nc(C)c1[N+](=O)[O-].c14ccc7cc1.C3(=O)C6.CO4.C57.N35.S68 |
CHEMBL1877100 | COc1ccc(CN(C)C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][=C][C][=C][Ring2][Ring1][#Branch2][O][C] | c19ccc(S8(=O)=O)s1.c15ccc%10cc16.N18CCOCC1.C4(=O)C9.N47C.CO5.C7%10.O6C |
CHEMBL1877105 | CCOc1ccc(N2CC(C(=O)NC3CCSC3=O)CC2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][S][C][Ring1][Branch1][=O][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | c16ccc9cc1.N19CC8CC1=O.C17CCSC1=O.C48=O.CC5.O56.N47 |
CHEMBL1367236 | CCCC(c1nnnn1C(C)(C)C)N1CCN(Cc2ccccc2OC)CC1 | [C][C][C][C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][N][C][C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][#C] | N14CCN5CC1.c18ccccc13.c17nnnn16.CCCC47.C6(C)(C)C.C58.O3C |
CHEMBL4941143 | COc1ccc(-c2cnccc2N)c(-n2nc(C)cc2C)c1 | [C][O][C][=C][C][=C][Branch1][#Branch2][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c13ccc5c4c1.c15cnccc1N.n14nc(C)cc1C.CO3 |
CHEMBL4941588 | O=C(Cc1ccc(Cl)cc1)Nc1c[nH]c(=O)[nH]c1=O | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c13c[nH]c(=O)[nH]c1=O.c14ccc(Cl)cc1.O=C2C4.N23 |
CHEMBL4941589 | COCCn1cc(C(=O)NC[C@H](O)c2ccc(Cl)cc2)c(C)n1 | [C][O][C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | n17cc6c(C)n1.c18ccc(Cl)cc1.C5C8O.C4C7.C36=O.CO4.N35 |
CHEMBL4941590 | CC(C)CCNC(=O)CN1C(=O)[C@H](C)NC(=O)c2ccccc21 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | C3(=O)CN1C(=O)C(C)NC(=O)c2ccccc21.CC(C)CC4.N34 |
CHEMBL4941591 | CCc1c2c(nc3ccccc13)CCS2(=O)=O | [C][C][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][S][Ring1][N][=Branch1][C][=O][=O] | c14c2c(nc3ccccc13)CCS2(=O)=O.CC4 |
CHEMBL1367237 | CCC(=O)Nc1cc(Cl)ccc1C(=O)O | [C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] | c13cc(Cl)ccc14.CCC2=O.C4(=O)O.N23 |
CHEMBL1367239 | Cc1nc(N)c(C#N)c(-c2ccccc2)c1C | [C][C][=N][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C][C] | Cc1nc(N)c(C#N)c3c1C.c13ccccc1 |
CHEMBL1367241 | O=C(O)c1ccccc1-c1cc(=O)c2cc(Cl)ccc2o1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][N] | c14cc(=O)c2cc(Cl)ccc2o1.c13ccccc14.O=C3O |
CHEMBL4940780 | Cc1cc(=O)c(C(=O)OC2CCCCCCC2)c[nH]1 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Ring1][Branch2][=C][NH1][Ring2][Ring1][C] | Cc1cc(=O)c5c[nH]1.C14CCCCCCC1.C35=O.O34 |
CHEMBL4940781 | COc1cccc(C2=C[C@@H](c3ccccc3)N3N=NNC3=N2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][N][C][Ring1][Branch1][=N][Ring1][#C][=C][Ring2][Ring1][Branch1] | c14cccc(C2=CC5N3N=NNC3=N2)c1.c15ccccc1.CO4 |
CHEMBL1369260 | O=S(=O)(NCc1ccccc1)NCc1ccc(Cl)cc1Cl | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ccc(Cl)cc1Cl.O=S(=O)(N2)N3.c14ccccc1.C24.C35 |
CHEMBL1369261 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(O)cc21 | [C][C][C@H1][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][C@H1][N][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][Ring1][#Branch1] | C16CN2CCc3cc4c5cc3C2CC17.C7C1NCCc2c1[nH]c1ccc(O)cc21.CC6.O4C.O5C |
CHEMBL1369262 | S=C(NCCc1ccccc1)Nc1cccc2cnccc12 | [S][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2cnccc12.c15ccccc1.S=C(N3)N4.C3C5 |
CHEMBL1369387 | Cc1ccc(S(=O)(=O)NC(CC(=O)N2CCOCC2)c2ccco2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2] | Cc1ccc(S5(=O)=O)cc1.C46CC3=O.N13CCOCC1.c16ccco1.N45 |
CHEMBL1369388 | COc1[nH]nc2nncnc12 | [C][O][C][NH1][N][=C][N][=N][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1] | c13[nH]nc2nncnc12.CO3 |
CHEMBL1369389 | Cc1c(C(=O)Oc2ccc(Cl)cc2)n(C)oc1=O | [C][C][=C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][O][C][Ring1][S][=O] | Cc1c5n(C)oc1=O.c14ccc(Cl)cc1.C35=O.O34 |
CHEMBL1369390 | Cc1onc(-c2ccccc2)c1-c1cc[nH]n1 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][=C][NH1][N][=Ring1][Branch1] | Cc1onc3c14.c13ccccc1.c14cc[nH]n1 |
CHEMBL1369391 | CCOc1ccccc1NS(=O)(=O)c1cccc2nsnc12 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1] | S5(=O)(=O)c1cccc2nsnc12.c14ccccc16.CC3.O34.N56 |
CHEMBL1370467 | COC(=O)[C@H](C)[C@@H]1C[C@@]1(C)[C@@H](NC(=O)OCc1ccccc1)c1ccccc1 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][C][C@@][Ring1][Ring1][Branch1][C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c1%10ccccc1.c19ccccc1.C2(=O)C7C.C17CC18C.C689.C34=O.CO2.N46.O35.C5%10 |
CHEMBL4940814 | O=C1NC[C@@H](C(=O)NCCc2cccc(F)c2F)O1 | [O][=C][N][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][O][Ring2][Ring1][C] | c16cccc(F)c1F.O=C1NCC5O1.C35=O.C4C6.N34 |
CHEMBL4940815 | O=C(NCc1ccc(F)cc1)C1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccccc3)CC12 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2][Ring1][N] | C17Cc2cc9ccc2N2CCN6CC12.c18ccc(F)cc1.c16ccccc1.C9(F)(F)F.O=C47.N45.C58 |
CHEMBL4940816 | Cc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)c3cnc(O)cn3)C2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][P][C][C][=N][NH1][C][=Ring1][Branch1][C@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][C][=N][Ring1][#Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2] | Cc1ccc7cc1.C16CCCN4C1.c15cnc(O)cn1.c17cn[nH]c16.C45=O |
CHEMBL1370468 | COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][Ring1][Branch2][=C][Ring2][Ring1][#Branch2] | C4(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CS2.c15cccc7c1.CO5.C67.N46 |
CHEMBL1370469 | Cc1ccccc1NC(=O)c1c(C)oc2ccc(O)c(CN3CCOCC3)c12 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][Ring1][=C] | c17c(C)oc2ccc(O)c8c12.Cc1ccccc16.N15CCOCC1.C47=O.N46.C58 |
CHEMBL1370570 | CCC(CC(C)(C)O)C(=O)NN=C(S)Nc1ccccc1 | [C][C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][N][=C][Branch1][C][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC(CC(C)(C)O)C(=O)NN=C(S)N2.c12ccccc1 |
CHEMBL1370571 | CN(C)c1ccc(CN(Cc2ccco2)C(=O)c2ccc(C(C)(C)C)cc2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch2] | c16ccc9cc1.c17ccc%10cc1.c18ccco1.C%10(C)(C)C.CN6C.N345.C37=O.C49.C58 |
CHEMBL4940834 | O=S(=O)(c1ccc(Br)cc1)n1ccc(C2CC2)n1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | O=S(=O)(c1ccc(Br)cc1)n1ccc3n1.C13CC1 |
CHEMBL4940835 | CC(C)c1nccn1CC(=O)NC(C1CC1)C1CC1 | [C][C][Branch1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | c15nccn14.C4C2=O.CC5C.C367.C16CC1.C17CC1.N23 |
CHEMBL1370572 | COc1ccc(CNC(=O)C(c2ccco2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][S] | c16ccc%12cc1.c14ccccc1.C3(=O)C8%10.c1%10ccco1.c1%11cccs1.C5(=O)C%11.N589.CO6.C7%12.N37.C94 |
CHEMBL1370573 | CCCN1C(=O)c2cc(C(=O)NC3CCCCCC3)ccc2C1O | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][C][Ring2][Ring1][Ring2][O] | N17C(=O)c2cc6ccc2C1O.C15CCCCCC1.CCC7.C46=O.N45 |
CHEMBL1370574 | COc1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c14cccc(S6(=O)=O)c1.c17ccc2c(c1)OCO2.CO4.N56.C57 |
CHEMBL1365283 | Cc1ccsc1CNCCc1ccc(F)cc1 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.Cc1ccsc14.C3C5.C24.N23 |
CHEMBL4940853 | O=c1[nH]c2ccccc2cc1CN1CCO[C@H]2COCC[C@H]21 | [O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][N][C][C][O][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch2] | O=c1[nH]c2ccccc2cc14.N13CCOC2COCCC21.C34 |
CHEMBL1365284 | O=C(c1ccccc1)C(Sc1nc[nH]n1)c1ccccc1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][S][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccccc1.c14ccccc1.O=C3C24.c15nc[nH]n1.S25 |
CHEMBL1365285 | O=C(CSc1nc(-c2ccccc2)cn1-c1ccccc1F)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring1][=N][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17nc8cn16.c16ccccc1F.c15ccc(F)cc1.c18ccccc1.O=C3C4.S47.N35 |
CHEMBL1365286 | O=C(CNC(=O)c1ccco1)OCc1cccc(Cl)c1 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.c16ccco1.O=C2C5.C36=O.N35.O24.C47 |
CHEMBL1365287 | COc1cc(/C=C/C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)ccc1O | [C][O][C][=C][C][Branch2][Ring2][C][/C][=C][/C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=N][O] | c16cc(C=8)ccc1O.c17ccccc19.c1%10ccc(Cl)cc1.C=8C3=O.C5C4=O.CO6.O35.N47.S9%10 |
CHEMBL4940867 | C[C@H](O)CCNC(=O)Nc1cc(Cl)c(OC(F)F)c(Cl)c1 | [C][C@H1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][N] | c16cc(Cl)c4c(Cl)c1.CC(O)CC5.O4C(F)F.C23=O.N25.N36 |
CHEMBL4940868 | COCc1n[nH]c(-c2cccc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)c2)n1 | [C][O][C][C][=N][NH1][C][Branch2][Ring2][#Branch1][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C@@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][=O][=C][Ring2][Ring1][Branch2][=N][Ring2][Ring1][=N] | C18NC(=O)c2ccccc2NC1=O.c1%10cccc7c1.c19n[nH]c%10n1.C5(=O)CC8.CO6.C69.N57 |
CHEMBL1365289 | COc1ccc(C(=O)NCC2(c3ccc(OC)c(OC)c3)CCCC2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][C][C][Ring1][#C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O] | c15ccc%10c8c1.c1%12ccc6c7c1.C1%11%12CCCC1.C4%10=O.CO5.N49.C9%11.O6C.O7C.O8C |
CHEMBL1365414 | CCCC(C)c1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1 | [C][C][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | C3(=O)CCS(=O)(=O)C6.c15nnc4s1.c16ccccc1.CCCC5C.N34 |
CHEMBL1877113 | COc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c14ccc(Cl)cc17.c18ccccc19.N13CCCC1.C5C2=O.S6(C)(=O)=O.N567.C39=O.CO4.N28 |
CHEMBL4940881 | Cc1ccc(C(N)=O)cc1NCc1ccn(C)c(=O)c1 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2] | Cc1ccc4cc13.c15ccn(C)c(=O)c1.C4(N)=O.N23.C25 |
CHEMBL4940883 | Cc1noc(C)c1-c1noc(C=C2CC[C@H](C)C2)n1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][N][C][=C][C][C][C@H1][Branch1][C][C][C][Ring1][=Branch1][=N][Ring1][N] | Cc1noc(C)c14.c14noc(C=3)n1.C1=3CCC(C)C1 |
CHEMBL4940884 | CN(C(=O)c1ccc2c(c1)OCO2)C1CCN(c2ccccn2)CC1 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c16ccc2c(c1)OCO2.C15CCN4CC1.c14ccccn1.CN35.C36=O |
CHEMBL4940885 | N#C[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)NC12CCCC2 | [N][#C][C@@H1][C][=Branch1][C][=O][N][=C][Branch2][Ring1][S][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][N][C][Ring2][Ring1][#Branch2][C][C][C][C][Ring1][Branch1] | N#CC1C(=O)N=C(N2CCN4CC2)NC12CCCC2.c15ccccc1.c16ccccc1.C456 |
CHEMBL4940886 | COc1cccc(-c2ccnc3nc(N4CCOCC4)[nH]c(=O)c23)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=C][C][=N][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][Ring1][P][=Ring1][=N][=C][Ring2][Ring1][#Branch1] | c17ccnc2nc6[nH]c(=O)c12.c15cccc7c1.N16CCOCC1.CO5 |
CHEMBL4940887 | CCc1ccc(C(=O)N2CCC(CN3CCCCC3=O)CC2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c18ccc5cc1.N14CCC7CC1.N16CCCCC1=O.C45=O.CC8.C67 |
CHEMBL4940888 | CCC[C@]1(C(=O)O)CCCN(C(=O)CCCc2cn[nH]c2)C1 | [C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring2][Ring1][Ring1] | C145CCCN3C1.C3(=O)CCC6.c16cn[nH]c1.CCC5.C4(=O)O |
CHEMBL4940889 | O=S(=O)(c1ccc(Cl)cc1)N1CCC(c2cc(-c3cccc(C(F)(F)F)c3)[nH]n2)CC1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch2][Ring1][=N][C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][NH1][N][=Ring1][#C][C][C][Ring2][Ring1][Branch1] | O=S4(=O)c1ccc(Cl)cc1.N14CCC6CC1.c17cccc5c1.c16cc7[nH]n1.C5(F)(F)F |
CHEMBL4940890 | CCN(Cc1noc(C)n1)C(=O)NCC1(N2CCCCC2)CCCC1 | [C][C][N][Branch1][N][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][O] | c19noc(C)n1.C18%10CCCC1.N18CCCCC1.N356.C34=O.CC5.C69.N47.C7%10 |
CHEMBL4940891 | COCc1nc2ccccc2c(C)c1C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1 | [C][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][=Branch1][C][=O][O][C][C][=C][S][C][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][S] | c19nc2ccccc2c(C)c18.c17ccccc1C.c1%10csc%11n1.C%11C4=O.C38=O.CO5.C59.O36.C6%10.N47 |
CHEMBL4940892 | O=C(Cn1c(-c2ccccc2)cc2ccccc21)N1CCN(c2ccccc2O)CC1 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N] | n15c6cc2ccccc21.N13CCN4CC1.c14ccccc1O.c16ccccc1.O=C3C5 |
CHEMBL1877114 | Cc1ccsc1C(=O)C1CCCN(Cc2cc(C(C)C)n[nH]2)C1 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][NH1][Ring1][Branch2][C][Ring1][#C] | C15CCCN3C1.Cc1ccsc14.c16cc7n[nH]1.C45=O.C7(C)C.C36 |
CHEMBL1367121 | Cc1cc(C)cc(NC(=O)Cn2nnc(C(=O)NCc3ccccc3Cl)c2N)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][S][N][=C][Ring2][Ring1][N] | Cc1cc7cc(C)c1.n19nnc8c1N.c1%10ccccc1Cl.C4(=O)C9.C58=O.N47.N56.C6%10 |
CHEMBL4940912 | COCc1cc(CNC(=O)C(C)(C)N2CCCC2)n[nH]1 | [C][O][C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][=N][NH1][Ring1][P] | c17cc8n[nH]1.C3(=O)C6(C)C.N16CCCC1.CO4.C47.C58.N35 |
CHEMBL4940913 | CC1CCN(C(=O)c2ccc3ncsc3c2)CC1 | [C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][P] | c15ccc2ncsc2c1.CC1CCN4CC1.C45=O |
CHEMBL1369131 | Cc1cc(C)n(-c2nnc3n2N=C(c2c[nH]c4ccccc24)CS3)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][=N][N][=C][N][Ring1][Branch1][N][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][S][Ring1][#C][N][=Ring2][Ring1][Branch2] | c15nnc2n1N=C(c1c[nH]c3ccccc13)CS2.Cc1cc(C)n5n1 |
CHEMBL1369132 | Cc1cc(C)c(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN2CCOCC2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#C] | Cc1cc(C)c(S8(=O)=O)c(C)c1.N18CCOC19.N17CCOCC1.C3(=O)C4=O.C6C7.C59.N35.N46 |
CHEMBL1369135 | CCSc1nc(N)nc(-c2cccs2)c1C#N | [C][C][S][C][=N][C][Branch1][C][N][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][N][C][#N] | c14nc(N)nc5c1C#N.c15cccs1.CC3.S34 |
CHEMBL4940944 | CCC(C)N(C)C(=O)C(C)NC(=O)C1CCC1 | [C][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] | C2(=O)C5C.CCC4C.C16CCC1.N24C.C36=O.N35 |
CHEMBL4940945 | Cc1cc2ccccc2nc1N1CCC(c2ncc[nH]2)CC1 | [C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][C][Ring1][O] | Cc1cc2ccccc2nc13.N13CCC4CC1.c14ncc[nH]1 |
CHEMBL1369263 | O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)N1CCN(CCc2ccccn2)CC1 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][=N][=S][N][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C] | N16C(=O)C=5SC1=S.C=5c1ccccc1.N13CCN4CC1.c17ccccn1.O=C3C6.C4C7 |
CHEMBL1369264 | NC(=O)c1ccsc1NC(=O)COC(=O)CCOc1ccccc1 | [N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccsc17.c16ccccc1.C2(=O)CC5.C3(=O)C4.NC8=O.N37.O24.O56 |
CHEMBL1369265 | CCS(=O)(=O)Nc1ccc(C(=O)c2ccccc2)cc1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | c14ccc5cc1.c16ccccc1.CCS3(=O)=O.C56=O.N34 |
CHEMBL4941164 | O=C(Cc1ccccc1Br)N[C@H]1CCc2n[nH]c(=O)cc2C1 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C@H1][C][C][C][=N][NH1][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][Ring1][O] | C14CCc2n[nH]c(=O)cc2C1.c15ccccc1Br.O=C3C5.N34 |
CHEMBL4941165 | COC(=O)c1ccc(S(=O)(=O)NC2(c3ccccc3)CCC2)cn1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring2] | c17ccc(S6(=O)=O)cn1.c18ccccc1.C158CCC1.C47=O.CO4.N56 |
CHEMBL4941166 | Cc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ncnc(C)c3C)CC2)o1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][C][N][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C][O][Ring2][Ring1][=C] | N15CCNC(=O)C17.c16ncnc(C)c1C.N14CCN6CC1.Cc1ccc8o1.C7C4=O.C58 |
CHEMBL1370470 | COc1ccccc1N(CC(=O)NCC1CCCO1)C(=O)CNS(=O)(=O)c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S8(=O)(=O)c1ccccc1.c14ccccc19.C1%10CCCO1.C5C2=O.C3(=O)C7.N359.CO4.N26.C6%10.N78 |
CHEMBL1370471 | CCCCCCCCCCOC(=O)C[n+]1c(COc2ccccc2C)n(C)c2ccccc21 | [C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][N+1][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | C3(=O)C[n+]1c7n(C)c2ccccc21.CCCCCCCCCC4.c16ccccc1C.O34.C57.O56 |
CHEMBL1370472 | Oc1nc(CN2CCN(Cc3ccccc3)CC2)nc2sc3c(c12)CCC3 | [O][C][=N][C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][C][S][C][=C][Branch1][#Branch1][C][Ring2][Ring1][#Branch1][=Ring1][Branch1][C][C][C][Ring1][=Branch1] | Oc1nc6nc2sc3c(c12)CCC3.N14CCN5CC1.c17ccccc1.C46.C57 |
CHEMBL4941176 | CCN(CCOc1ccc(OC)cc1)C(=O)COC(C)C | [C][C][N][Branch1][S][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][O][C][Branch1][C][C][C] | c16ccc7cc1.C2(=O)C4.N289.C9C3.C5(C)C.CC8.O36.O7C.O45 |
CHEMBL4941177 | CO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)c2cccc(F)c2O)C1 | [C][O][C@@H1][C][C@@H1][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][Ring2][Ring1][Ring2] | c15cccc(F)c1O.C14CC6N3C1.c16ncc[nH]1.C35=O.CO4 |
CHEMBL4941178 | CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Branch2][=N][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][C][C][Ring1][O][C][C][Ring2][Ring1][=Branch2] | c19ccc2c(=O)n3c(nc2c1)CCCCCC3.N16CCN7CC1.C56=O.C79=O.CC8.O58 |
CHEMBL4941179 | C[C@](O)(Cc1nc(-c2ccnc(-n3cccn3)c2)no1)C1CC1 | [C][C@][Branch1][C][O][Branch2][Ring1][=N][C][C][=N][C][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][=N][O][Ring1][S][C][C][C][Ring1][Ring1] | c17ccnc6c1.c14nc7no1.CC5(O)C4.n16cccn1.C15CC1 |
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