ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4943782 | CC(C)CNC(=O)c1coc(CN2CCN(Cc3ccccc3F)CC2)n1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C][=N][Ring2][Ring1][Ring2] | N16CCN7CC1.c1%10ccccc1F.c18coc9n1.CC(C)C5.C48=O.N45.C69.C7%10 |
CHEMBL4943783 | O=C(CCC1CCCC1)Nc1ccc2c(c1)CCC(=O)N2 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c14ccc2c(c1)CCC(=O)N2.O=C3CC5.C15CCCC1.N34 |
CHEMBL4943784 | COCC(=O)Nc1ccc(-c2noc([C@@H]3CCCN3Cc3ncc[nH]3)n2)cn1 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=N][C][=C][NH1][Ring1][Branch1][=N][Ring1][S][C][=N][Ring2][Ring1][=Branch1] | c17ccc%10cn1.c1%10noc9n1.C19CCCN16.c18ncc[nH]1.C5C4=O.CO5.N47.C68 |
CHEMBL4943785 | CC(C(=O)NCc1cccs1)N1CCCCC1Cn1cncn1 | [C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1] | N13CCCCC16.CC3C2=O.c17cccs1.n15cncn1.N24.C47.C56 |
CHEMBL1308140 | Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCCSc1nc2ccccc2s1 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][Ring1][O][C][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | Cn1c(=O)[nH]c(=O)c2c1nc4n25.c16nc2ccccc2s1.N14CCCCC1.C5CC3.S36 |
CHEMBL1308142 | CCOc1cc(OCC)cc(C(=O)O)c1 | [C][C][O][C][=C][C][Branch1][Ring2][O][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N] | c14cc5cc6c1.C6(=O)O.CC2.O24.O35.C3C |
CHEMBL1876854 | CCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CC(C)C)C1CCS(=O)(=O)C1 | [C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][Branch1][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | c18nc2cc(Cl)ccc2c(=O)n17.C16CCS(=O)(=O)C1.C3(=O)C5.C7C(C)C.N346.CC4.S58 |
CHEMBL4943874 | Fc1cnccc1N[C@H]1CCCN(c2ncccn2)C1 | [F][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C@H1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | Fc1cnccc14.C15CCCN3C1.c13ncccn1.N45 |
CHEMBL4943875 | CCS(=O)(=O)N1CCN(Cc2ccc3cn[nH]c3c2)CC1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Ring1][S] | c16ccc2cn[nH]c2c1.N15CCN4CC1.CCS5(=O)=O.C46 |
CHEMBL1876855 | Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCCC3)ccc21 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | Cn1c(=O)oc2cc(S4(=O)=O)ccc21.C15CCCCC1.N45 |
CHEMBL1159503 | O=c1c(OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)c(O)c2)oc2ccccc12 | [O][=C][C][Branch2][Ring1][Branch1][O][C][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring2][Ring1][=C][Ring1][=Branch1] | O=c1c4c6oc2ccccc12.C15OC(O)C(O)C(O)C1O.c16ccc(O)c(O)c1.O34.C35 |
CHEMBL1161299 | CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC | [C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | C%12CCCCCCC%13.c15ccc(O)cc1.C%10CCCCC%11.C%14CCCCC3.c16ccccc18.C9(C5)C7=O.CCCC2=O.N29.N7%10.N%11%12.N%13%14.N34.C46.O8C |
CHEMBL1310530 | O=C(O)C1Cc2[nH]cnc2C(c2ccccc2O)N1 | [O][=C][Branch1][C][O][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Ring1][S] | C13Cc2[nH]cnc2C(c2ccccc2O)N1.O=C3O |
CHEMBL1310531 | CCOC(=O)C1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(CC(=O)OC)ccc2O1 | [C][C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][#Branch2][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][=C][C][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][O][O][Ring2][Ring1][N] | C17CN6c2cc9ccc2O1.S6(=O)(=O)c1cccc8c1.C8(F)(F)F.C9C4=O.C37=O.CC5.O35.O4C |
CHEMBL4944165 | Cc1nn(C)c(Cl)c1C(=O)NCCc1ccc2c(c1)OCO2 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.Cc1nn(C)c(Cl)c15.C35=O.C4C6.N34 |
CHEMBL1310533 | CCc1ccccc1NC(=O)N1CCC(NC(=O)C(Cc2ccc(OC)c(OC)c2)NC(C)=O)CC1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][N][C][Branch1][C][C][=O][C][C][Ring2][Ring1][=Branch2] | c15ccc9c%10c1.c14ccccc1%12.N16CCC%13CC1.C7(=O)C%11C5.C36=O.C8(C)=O.CC4.N3%12.N7%13.O9C.O%10C.N8%11 |
CHEMBL1310534 | COC(=O)C1CCN(C(=O)CCCOc2ccccc2)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | C17CCN4CC1.C4(=O)CCC5.c16ccccc1.C37=O.CO3.O56 |
CHEMBL1310538 | COc1ccc(C(=O)NNC(=O)C(=O)NC2CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | C6(=O)NNC(=O)C3=O.c14ccc6cc1.C15CCCCC1.CO4.N35 |
CHEMBL4944224 | CN(C)c1ccc(/C=C\c2ccnc3c(N)cccc23)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][/C][=C][\C][=C][C][=N][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | C=5c1ccnc2c(N)cccc12.c14ccc(C=5)cc1.CN4C |
CHEMBL1310539 | COc1ccc(N2CCN(C(N)=C(C(C)=O)C(C)=O)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][Branch1][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=O][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | N14CCN(C(N)=C(C(C)=O)C(C)=O)CC1.c13ccc4cc1.CO3 |
CHEMBL1308446 | CN(C)CCCN(C(=O)COc1ccccc1)c1nc2ccc(F)cc2s1 | [C][N][Branch1][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c18nc2ccc(F)cc2s1.c15ccccc1.C6CC7.C3(=O)C4.CN6C.N378.O45 |
CHEMBL1308447 | CC(=O)N1c2ccccc2N=C2CCCC(O)=C2C1c1cccnc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][C][C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] | N13c2ccccc2N=C2CCCC(O)=C2C14.c14cccnc1.CC3=O |
CHEMBL1308990 | CCOc1ccc(C2C(C#N)=C(N)N3C(=C2C#N)Sc2ccccc23)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][N][C][=Branch1][=Branch1][=C][Ring1][=Branch2][C][#N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Branch2] | C16C(C#N)=C(N)N2C(=C1C#N)Sc1ccccc12.c15ccc6cc1.CC4.O45 |
CHEMBL4944265 | COC(=O)C1CCCCC1NC(=O)c1[nH]nc(C2CC2)c1Cl | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][Cl] | C17CCCCC15.c16[nH]nc8c1Cl.C37=O.C46=O.C18CC1.CO3.N45 |
CHEMBL4944266 | COc1ccccc1CCC(=O)N1CCC(Cc2nncn2C)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][=N] | c14ccccc17.N13CCC6CC1.c15nncn1C.C7CC3=O.CO4.C56 |
CHEMBL4944267 | Cc1nn(-c2ccc(C(=O)NCc3cccnc3)cn2)c(C)c1C | [C][C][=N][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][C] | Cc1nn8c(C)c1C.c18ccc6cn1.c17cccnc1.C46=O.N45.C57 |
CHEMBL4944268 | Cc1ccc(CN(C)C(=O)N[C@H]2CCCc3ccc(C)cc32)nc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][O][N][=C][Ring2][Ring1][#Branch1] | N5C1CCCc2ccc(C)cc21.Cc1ccc7nc1.N46C.C45=O.C67 |
CHEMBL4944269 | O=C1C(=O)N(C2CCCCC2)C(=O)N1Cc1nc(-c2c(F)cccc2F)cs1 | [O][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C][=N][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][S][Ring1][=N] | O=C1C(=O)N5C(=O)N13.c16c(F)cccc1F.C15CCCCC1.c14nc6cs1.C34 |
CHEMBL4944270 | CCCc1noc(-c2oc3cc(OC)ccc3c2C)n1 | [C][C][C][C][=N][O][C][Branch2][Ring1][Ring1][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][=N][Ring1][P] | c16oc2cc4ccc2c1C.c15noc6n1.CCC5.O4C |
CHEMBL4944271 | CNC(=O)CCN(C)C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1] | c16ccc2c(c1)n7c(=O)n29.C19CCCCC1.C3(=O)CC5.N45C.C46=O.C18CC1.CN3.C78 |
CHEMBL1308448 | CN(C)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(Cl)cc1Cl | [C][N][Branch1][C][C][C][C][N][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c17nc2c(c(=O)[nH]c(=O)n2C)n18.c14ccc(Cl)cc1Cl.C8C(O)C3.CN5C.C5C6.N67.O34 |
CHEMBL1307006 | COc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2cccs2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2] | c15ccc6cc1.C=8c1cccnc1.C3(=O)C=8N4.c17cccs1.C47=O.CO5.N36 |
CHEMBL4944315 | CN1CCCN(c2ccc3ccc(F)cc3n2)CC1 | [C][N][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=N][Ring1][O][C][C][Ring2][Ring1][C] | c14ccc2ccc(F)cc2n1.CN1CCCN4CC1 |
CHEMBL4944316 | O=C(NCc1noc(Cc2ccccc2)n1)c1coc(C2CC2)n1 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=N][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | c16noc7n1.c18ccccc1.c15coc9n1.O=C35.C19CC1.N34.C46.C78 |
CHEMBL4944317 | CC[C@@](NC(=O)Cc1cccc(C)c1)(C(N)=O)C(C)C | [C][C][C@@][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C] | CCC3(C(N)=O)C(C)C.c14cccc(C)c1.C2(=O)C4.N23 |
CHEMBL4944318 | COc1ccccc1-n1nc(Cc2ccccc2)n(CC(=O)NCC2CC2)c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring2][=O] | n1%10nc7n6c1=O.c14ccccc1%10.c19ccccc1.C6C3=O.C18CC1.CO4.C79.N35.C58 |
CHEMBL4944319 | CCS(=O)(=O)N(C)C1CCN(C(=O)CC[C@H](O)c2ccc(C(C)(C)C)cc2)CC1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][C@H1][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][=Branch1] | C15CCN3CC1.C3(=O)CCC6O.c16ccc7cc1.CCS4(=O)=O.C7(C)(C)C.N45C |
CHEMBL4944320 | CN(CCCNC(=O)Nc1cccc2[nH]ncc12)C1CCCC1 | [C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] | c17cccc2[nH]ncc12.C18CCCC1.C5CC6.CN58.C34=O.N36.N47 |
CHEMBL4944321 | O=C(NCCCn1cccn1)C1CCN(c2nnc3ccccn23)CC1 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][C][N][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] | c16nnc2ccccn12.C17CCN6CC1.n18cccn1.C5CC8.O=C47.N45 |
CHEMBL1307007 | CC(C)OCCCNC(=O)c1ccc(Br)cc1 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.C4CC5.CC3C.C26=O.O34.N25 |
CHEMBL1307009 | Cc1nc(Nc2ccccc2O)c2oc3ccccc3c2n1 | [C][C][=N][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring2][Ring1][Branch1] | Cc1nc4c2oc3ccccc3c2n1.c15ccccc1O.N45 |
CHEMBL1307010 | Cc1cc(C)c(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cc1C | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][C][N][C][C][C][Branch2][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N][C] | Cc1cc(C)c8cc1C.N15CCC9CC1.c17ccccc1Cl.n19nccc16.C47=O.C58.N46 |
CHEMBL1307011 | Cc1nnc(SC/C=C/c2ccccc2)n(N)c1=O | [C][C][=N][N][=C][Branch1][=N][S][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][N][C][Ring1][P][=O] | Cc1nnc5n(N)c1=O.C=4c1ccccc1.C3C=4.S35 |
CHEMBL1307012 | CCOc1cc(S(=O)(=O)NC2CCCC2)ccc1Cl | [C][C][O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][#C][Cl] | c14cc(S5(=O)=O)ccc1Cl.C16CCCC1.CC3.O34.N56 |
CHEMBL1368170 | Cc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc3c(nc2O)CCCC3)n1 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][=Branch2][=N][Ring2][Ring1][S] | Cc1cccc(C2c3[nH]c4ccccc4c3CCN25)n1.c16cc2c(nc1O)CCCC2.C56=O |
CHEMBL1368172 | CCCNC(=O)CCc1c(C)nc2c(c(C)nn2-c2ccccc2)c1C | [C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][N][=C][C][Branch1][P][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C] | c15c(C)nc2c(c(C)nn26)c1C.c16ccccc1.C3(=O)CC5.CCC4.N34 |
CHEMBL4944431 | O=C(NCC(=O)N1CCCC1)NCc1ccc(Br)cc1 | [O][=C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c17ccc(Br)cc1.N14CCCC1.C5C4=O.O=C23.N25.N36.C67 |
CHEMBL4944432 | Cc1ccc(CNC[C@H](O)c2cccnc2)c(Br)c1 | [C][C][=C][C][=C][Branch1][S][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][Br][=C][Ring2][Ring1][C] | Cc1ccc5c(Br)c1.c16cccnc1.C4C6O.C35.N34 |
CHEMBL1368173 | COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)ccc1OCCN1CCOCC1 | [C][O][C][=C][C][Branch2][Ring1][Ring2][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c15cc(C=9)ccc16.C=9(C#N)C3=O.c18ccccc1.N17CCOCC1.C4C7.CO5.N38.O46 |
CHEMBL1368300 | O=C(c1ccc(Cl)cc1)c1ccc(OCC(O)CN2CCOCC2)cc1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][S][O][C][C][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc(Cl)cc1.c17ccc4cc1.N15CCOCC1.C3C(O)C5.O=C67.O34 |
CHEMBL1368301 | CCCc1cc(O)nc(SCC(=O)NC(=O)OCC)n1 | [C][C][C][C][=C][C][Branch1][C][O][=N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][O][C][C][=N][Ring1][P] | c17cc(O)nc8n1.C6C3=O.CCC7.C24=O.S68.N34.O25.C5C |
CHEMBL1368302 | Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1CC1CCCO1 | [N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][Ring2][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1] | Nc1c6c2nc3ccccc3nc2n17.C15CCCC1.C18CCCO1.C46=O.N45.C78 |
CHEMBL4944738 | COCC1(C(=O)NCCn2ccnn2)CCC1 | [C][O][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=N][Ring1][Branch1][C][C][C][Ring1][=C] | C168CCC1.n17ccnn1.C36=O.C5C7.CO4.C48.N35 |
CHEMBL4944739 | Cc1csc(NC(=O)CCN2C(=O)CCC2=O)n1 | [C][C][=C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][=N][Ring1][P] | N15C(=O)CCC1=O.Cc1csc4n1.C3(=O)CC5.N34 |
CHEMBL4944740 | Cc1cc(C)c2c(c1)C1(NC(Cc3c[nH]c4ccccc34)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 | [C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch2][Ring2][=N][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Ring1][=N][Ring2][Ring... | Cc1cc(C)c2c(c1)C1(NC5C3C(=O)N7C(=O)C31)C(=O)N2.c16c[nH]c2ccccc12.c17ccccc1.C56 |
CHEMBL4944741 | CC(=O)N[C@@H](C)C(=O)NCC1Cc2cc(C)cc(-c3nc4ccccc4s3)c2O1 | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring1][S][O][Ring2][Ring1][Ring1] | C19Cc2cc(C)cc%10c2O1.c1%10nc2ccccc2s1.C7(C)C6=O.CC5=O.N57.N68.C89 |
CHEMBL4944742 | O=C1NCCCOc2cccc(c2)[C@@H]2NCCc3cc(ccc32)Oc2ccc(O)c1c2 | [O][=C][N][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][N][C][C][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][O][C][=C][C][=C][Branch1][C][O][C][Ring2][Ring1][=N][=C][Ring1][#Branch1] | O=C1NCCCOc2cccc(c2)C2NCCc3cc(ccc32)Oc2ccc(O)c1c2 |
CHEMBL1368303 | Cc1ccc(C(=O)c2cn(Cc3ccccc3)c3cc4c(cc3c2=O)OCCO4)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][P][=O][O][C][C][O][Ring1][#Branch2][C][=C][Ring2][Ring1][=C] | c16cn7c2cc3c(cc2c1=O)OCCO3.Cc1ccc5cc1.c18ccccc1.C56=O.C78 |
CHEMBL1369861 | COc1cccc(-n2nnnc2SCC(=O)c2cc(OC)ccc2OC)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][=Branch2] | c17cc4ccc15.c13cccc8c1.n18nnnc19.C6C7=O.CO3.S69.O4C.O5C |
CHEMBL1369862 | COc1ccc(C2=NN(c3nc(C)cc(C)n3)C(=O)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=N][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c14ccc(C2=NN5C(=O)C2)cc1.c15nc(C)cc(C)n1.CO4 |
CHEMBL1369863 | O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1 | [O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@@][Branch1][P][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O][C][Ring1][S] | N15CCCC2(CCN7C2)C1.c16ccccc1.c17ccccn1.O=C45.O46 |
CHEMBL4944775 | CC(C)(C)OC(=O)NCCc1nnc(N)o1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=N][N][=C][Branch1][C][N][O][Ring1][=Branch1] | c16nnc(N)o1.CC4(C)C.C23=O.C5C6.O24.N35 |
CHEMBL4944776 | CCc1nccc(CN2CCN(c3ccc(F)c(Cl)c3)CC2)n1 | [C][C][C][=N][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][=C][=N][Ring2][Ring1][Branch1] | c15ccc(F)c(Cl)c1.c16nccc7n1.N14CCN5CC1.CC6.C47 |
CHEMBL4944777 | Cn1ccc2ccc(CN3CCn4nc(CNc5ncccn5)cc4C3)cc21 | [C][N][C][=C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][N][N][=C][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring1][P][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][O] | Cn1ccc2ccc%10cc21.N16CCn2nc9cc2C1.c18ncccn1.C6%10.C79.N78 |
CHEMBL4944778 | COc1cccc(CN2C[C@]34C=C[C@H](O3)C(C(=O)N3CCOCC3)C4C2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][N][C][C@][C][=C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][#Branch2] | N18CC23C=CC(O2)C7C3C1=O.c16cccc9c1.N15CCOCC1.C57=O.CO6.C89 |
CHEMBL4944780 | CCC1(CC)CN(C(=O)[C@H]2CCN(CCOC)C2)CCO1 | [C][C][C][Branch1][Ring1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][Branch1][C][C][O][C][C][Ring1][=Branch2][C][C][O][Ring2][Ring1][Ring1] | C178CN3CCO1.C16CCN5C1.C36=O.C5C4.CC7.C8C.O4C |
CHEMBL1369864 | CCOC(=O)NC(=O)CN1C(=O)NC2(CCc3ccccc32)C1=O | [C][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C][=O] | N18C(=O)NC2(CCc3ccccc32)C1=O.C6(=O)C8.C45=O.CC7.O47.N56 |
CHEMBL1369865 | Cc1ccc(C2CC2c2nnc(S)n2-c2ccc(Cl)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][C][C][Ring1][Ring1][C][=N][N][=C][Branch1][C][S][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5cc1.c14nnc(S)n13.c13ccc(Cl)cc1.C15CC14 |
CHEMBL1369866 | COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][C][=C][Ring2][Ring1][=Branch2][O][C] | N16CCC2(CC1)CC(=O)c1ccccc1O2.c14ccc(S6(=O)=O)cc15.CO4.O5C |
CHEMBL1369894 | O=C(NC1CCCCCC1)C1C2C=CC3(CN(Cc4cccnc4)C(=O)C13)O2 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][Ring1][=N][O][Ring1][P] | C17C2C=CC3(CN8C(=O)C13)O2.C16CCCCCC1.c19cccnc1.O=C57.N56.C89 |
CHEMBL4944832 | NC(=O)C1CCN(CCCn2c(=O)[nH]c3ccccc32)CC1 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | n16c(=O)[nH]c2ccccc21.C15CCN4CC1.C4CC6.NC5=O |
CHEMBL4944833 | COc1cc(NC(=O)N[C@@H](C)C(=O)N2CCc3ccccc32)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2] | N16CCc2ccccc21.c17cc8cc%10c1.C9(C)C6=O.C45=O.CO7.N4%10.N59.O8C |
CHEMBL4944834 | COCc1cc(-c2cn(C[C@H](O)CO)nn2)ccc1OC | [C][O][C][C][=C][C][Branch1][P][C][=C][N][Branch1][Branch2][C][C@H1][Branch1][C][O][C][O][N][=N][Ring1][#Branch2][=C][C][=C][Ring1][S][O][C] | c16cc7ccc14.c17cn5nn1.C5C(O)CO.CO3.C36.O4C |
CHEMBL4944835 | CCC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)N2CCN(C(C)C)CC2)CC3)CC1 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#Branch1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2] | c17nc2c(s1)CC8CC2.N14CCN7CC1.N15CCN6CC1.CCC4=O.C58=O.C6(C)C |
CHEMBL4944836 | CN1C(=O)[C@H](CC(=O)NCc2cccnc2-n2ccnc2)N(C)C1=O | [C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | CN1C(=O)C5N(C)C1=O.c16cccnc17.n17ccnc1.C5C3=O.N34.C46 |
CHEMBL4944837 | CN1CCc2ncnc(N3CCN(Cc4ccco4)CC3)c2C1 | [C][N][C][C][C][=N][C][=N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][N][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] | CN1CCc2ncnc6c2C1.N16CCN5CC1.c17ccco1.C57 |
CHEMBL4944839 | O=C(CCC1CCCCCC1)N1CCC(c2cnco2)CC1 | [O][=C][Branch1][N][C][C][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][C][C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][C][Ring1][O] | C14CCCCCC1.N13CCC5CC1.O=C3CC4.c15cnco1 |
CHEMBL4944840 | CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(-c2cccc(C)c2)nn1-c1cccc(F)c1 | [C][C][=Branch1][C][=O][O][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=N][N][Ring2][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16c%11c%10nn19.c1%11ccc7cc1.c18ccccc1Cl.c1%10cccc(C)c1.c19cccc(F)c1.CC4=O.C58=O.O46.N57 |
CHEMBL1364227 | N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1 | [N][=C][N][Branch1][O][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | N=c1n5c2ccccc2n16.c14ccc(Cl)c(Cl)c1.N13CCCCC1.C6C4=O.C5C3 |
CHEMBL1364228 | COc1cc(OC)c(CN2CCc3c([nH]c4ccccc34)C2)cc1Br | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][Br] | N17CCc2c([nH]c3ccccc23)C1.c15cc6c8cc1Br.CO5.O6C.C78 |
CHEMBL4944887 | Cc1nonc1CC(=O)N1CC[C@H]1c1ccc(F)cc1 | [C][C][=N][O][N][=C][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.Cc1nonc13.N12CCC14.C3C2=O |
CHEMBL4944888 | O=C(CN1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1)NC1CC1 | [O][=C][Branch2][Ring2][=Branch1][C][N][C][C][C][Branch2][Ring1][=Branch2][N][C][C@H1][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][Ring1][#C][=O][C][C][Ring2][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] | N1%10CC9OCC1=O.N17CCC%10CC1.c16ccc(F)cc1.O=C4C7.C18CC1.C59.O56.N48 |
CHEMBL4944889 | CN(CCCc1cnn(C)c1)c1cc(N2CCOCC2)ncn1 | [C][N][Branch1][=C][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N] | c14cc5ncn1.c16cnn(C)c1.N15CCOCC1.C3CC6.CN34 |
CHEMBL4944890 | O=C(CNC(=O)OCc1ccccc1)NCc1cncc(-c2ccoc2)c1 | [O][=C][Branch1][P][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][N][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O] | c1%10cncc%11c1.c19ccccc1.c1%11ccoc1.O=C4C7.C35=O.N57.O36.C69.N48.C8%10 |
CHEMBL4944891 | Cc1nc(CN2CCN(C)C(=O)[C@@H]2C)n(C)c1C | [C][C][N][=C][Branch1][P][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][C][N][Branch1][C][C][C][=Ring1][S][C] | N13CCN(C)C(=O)C1C.Cc1nc4n(C)c1C.C34 |
CHEMBL4944892 | Cc1ccc(C[C@H](C)N(C)S(=O)(=O)N(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C@H1][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][P] | N2(C)S(=O)(=O)N(C)C.Cc1ccc3cc1.C3C2C |
CHEMBL4944893 | Cc1noc(-c2ccc(OC(F)(F)F)cc2)c1C(=O)NCc1cccc(Cl)c1 | [C][C][=N][O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=C][Ring1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1noc8c16.c18ccc4cc1.c17cccc(Cl)c1.O4C(F)(F)F.C36=O.N35.C57 |
CHEMBL4944894 | COc1ccc(-c2nnsc2C(=O)NCc2ccc(Cl)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | c14ccc8cc1.c17ccc(Cl)cc1.c18nnsc16.C36=O.CO4.N35.C57 |
CHEMBL4944895 | Cc1ccc(C(=O)Nc2cc(C(=O)N3CCCCC3C)cc(C(=O)N3CCCCC3C)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][P] | c17cc9cc%10c1.Cc1ccc8cc1.N15CCCCC1C.N16CCCCC1C.C48=O.C59=O.C6%10=O.N47 |
CHEMBL1364230 | CCN(CC)S(=O)(=O)c1ccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | S7(=O)(=O)c1ccc9cc1.c1%10ccc2c(c1)OCCO2.c18ccc%10nn1.N567.CC5.C6C.N89 |
CHEMBL1364353 | CC(=O)c1cccc(NC(=O)CSc2nc(=O)n(Cc3ccccn3)c3c2CCC3)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][N] | c1%10nc(=O)n8c2c1CCC2.c17cccc6c1.c19ccccn1.C4(=O)C5.CC7=O.N46.S5%10.C89 |
CHEMBL4945620 | Cc1ncnc(C)c1C(=O)N[C@H]1CC=CC[C@@H]1C(N)=O | [C][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][N][=O] | Cc1ncnc(C)c15.C13CC=CCC14.C25=O.C4(N)=O.N23 |
CHEMBL4945621 | Cn1cnc2c1CCN(C[C@H](O)c1ccccc1Cl)C2 | [C][N][C][=N][C][=C][Ring1][Branch1][C][C][N][Branch1][#C][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][S] | Cn1cnc2c1CCN3C2.c14ccccc1Cl.C3C4O |
CHEMBL4945622 | Cc1cccc(OC2CCN(C(=O)c3c[nH]c(C)cc3=O)CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][#Branch1][=O][C][C][Ring1][S][=C][Ring2][Ring1][#Branch1] | c17c[nH]c(C)cc1=O.Cc1cccc6c1.C15CCN4CC1.C47=O.O56 |
CHEMBL4945623 | Cn1nc(O)c2c1CN(CC(=O)N1CCCc3ccccc31)CC2 | [C][N][N][=C][Branch1][C][O][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | Cn1nc(O)c2c1CN5CC2.N14CCCc2ccccc21.C5C4=O |
CHEMBL4945624 | O=C(NC1CCOCC1)c1coc(CN2CCN(Cc3ccccc3)CC2)n1 | [O][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][C][=C][O][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][Ring2][Ring1][Ring1] | N15CCN6CC1.C17CCOCC1.c18coc9n1.c1%10ccccc1.O=C48.N47.C59.C6%10 |
CHEMBL4945625 | COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCOCC2)nc1N | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][N] | c13ccc(Cl)cc1S(=O)(=O)c1cnc4nc1N.N14CCOCC1.CO3 |
CHEMBL1366190 | CCOC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][#Branch1] | N19C(=O)NC2(CCCCCC2)C1=O.c18ccc7cc1.C5(=O)C9.C48=O.CC6.O46.N57 |
CHEMBL1366191 | CC1(CCC#N)N=C(SCCC#N)N(c2ccccc2)C1=O | [C][C][Branch1][Branch1][C][C][C][#N][N][=C][Branch1][=Branch1][S][C][C][C][#N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | CC14N=C(S3)N5C1=O.c15ccccc1.C4CC#N.C3CC#N |
CHEMBL1366320 | COc1ccc(S(=O)(=O)/C(C#N)=C/Nc2ccccc2F)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Branch1] | c13ccc(S(=O)(=O)C(C#N)=CN4)cc1.c14ccccc1F.CO3 |
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