ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1164758 | CC(C)[C@H]1C(=O)N(C)[C@@H](C)C(=O)NCCC[C@H](NC(=O)/C=C/C=C/C=O)C(=O)N1C | [C][C][Branch1][C][C][C@H1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][N][N][C][=Branch1][C][=O][/C][=C][/C][=C][/C][=O][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2][C] | C16C(=O)N(C)C(C)C(=O)NCCCC3C(=O)N1C.C2(=O)C=4.CC6C.C=4C=5.C=5C=O.N23 |
CHEMBL1367107 | Cc1ccc(Nc2c(-c3cccnc3)nc3ccc(C)cn23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][S][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | c14c6nc2ccc(C)cn12.Cc1ccc5cc1.c16cccnc1.N45 |
CHEMBL1877130 | CN1CCC(N(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)CC1 | [C][N][C][C][C][Branch2][Ring2][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=N] | c18ccc(Cl)c(S5(=O)=O)c1.CN1CCC7CC1.c16ccc(Cl)cc1.N47C.C48=O.N56C |
CHEMBL1877131 | O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(Br)cc1 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | N15C(=O)C2CC=CCC2C1=O.c14ccc(Br)cc1.O=C3C5.N34 |
CHEMBL4937962 | C[C@H](NC(=O)OC(C)(C)C)c1noc(Cc2ccn[nH]2)n1 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][O][C][Branch1][=Branch2][C][C][=C][C][=N][NH1][Ring1][Branch1][=N][Ring1][O] | c17noc8n1.c19ccn[nH]1.C5(C)(C)C.CC67.C34=O.N46.O35.C89 |
CHEMBL4937963 | CCN(CC)c1ccc(C(=O)OCC(=O)NC(=O)NC)cn1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=N][Ring1][P] | c19ccc%10cn1.C6C3=O.N789.C2%10=O.C45=O.CC7.C8C.O26.N34.N5C |
CHEMBL1367189 | O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)N1CCCCC1 | [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | C=4c1ccccc1.C=5c1ccccc1.N2C=5C3=O.N13CCCCC1.O=C2C=4 |
CHEMBL1367190 | O=C(NCc1ccccc1)C(c1cccnc1)N(Cc1ccco1)C(=O)c1ccccn1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c19ccccc1.c1%10cccnc1.c17ccccn1.O=C2C5%10.c18ccco1.N356.C37=O.N24.C49.C68 |
CHEMBL1221975 | CC(C)(C)[Si](C)(C)O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1OC(=O)c1ccccc1)[C@@H]23)OCO5 | [C][C][Branch1][C][C][Branch1][C][C][Si][Branch1][C][C][Branch1][C][C][O][C@H1][C][=C][C][C][N][C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][C@H1][Branch1][P][C@@H1][Ring1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2][O][C][O][Ring2... | C17C=C2CCN3Cc4cc5c(cc4C(C18)C23)OCO5.CC(C)(C)[Si](C)(C)O7.c19ccccc1.C69=O.O68 |
CHEMBL1222012 | COc1ccc(C2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccccc2F)CC1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][=Branch2][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | c14ccc(C2NC7Cc3c2[nH]c2ccccc32)cc18.N15CCN6CC1.c16ccccc1F.C7(=O)O.CO4.C58 |
CHEMBL1223832 | Cc1occc1C(=O)/C=C/c1cc2c(n1C)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][Branch1][N][Ring1][Branch1][C][C@@H1][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Ring1][#Branch2][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C@H1][Branch1][Ring2][C][Ring1][N][C@][Ring1][O][Branch1][C][... | C=7c1cc2c(n1C)C1Oc3c(O)ccc4c3C13CCN5C(C4)C3(O)C2.Cc1occc16.C6(=O)C=7.C18CC1.C58 |
CHEMBL1310074 | Clc1ccc(CNc2ccccn2)cc1 | [Cl][C][=C][C][=C][Branch1][O][C][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][=C] | Clc1ccc5cc1.c14ccccn1.C35.N34 |
CHEMBL4938025 | FC(F)c1cc(-c2ccco2)nc(N2CCNCC2)n1 | [F][C][Branch1][C][F][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][Ring1][P] | c14cc5nc3n1.N13CCNCC1.c15ccco1.FC4F |
CHEMBL1310075 | COc1cccc(NC2=NCC(=O)N2Cc2cccs2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | N4C1=NCC(=O)N15.c13cccc4c1.c16cccs1.CO3.C56 |
CHEMBL1310076 | COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring1][S] | c14ccc(Br)cc18.c16ccc7cc1.N17CCN5CC1.S5(C)(=O)=O.C38=O.CO4.N36 |
CHEMBL1310077 | CC(C)(C)NC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][Branch1][C][Br][Br][Branch1][Branch1][C][Ring1][Branch2][Br][C][Ring1][#Branch2][Branch1][C][C][C] | C125CCC6(C1Br)C2(C)C.CC4(C)C.C35=O.C6(Br)Br.N34 |
CHEMBL1310078 | CC(C)(C)C(=O)C(Cc1ccccc1Cl)n1cncn1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=N][C][=N][Ring1][Branch1] | CC(C)(C)C(=O)C2C3.c13ccccc1Cl.n12cncn1 |
CHEMBL1310163 | CC12CN(C(=O)c3ccccc3Br)CC(C)(CN(C(=O)c3ccccc3Br)C1)C2=O | [C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring2][Ring1][O][C][Ring2][Ring1][N][=O] | CC12CN4CC(C)(CN5C1)C2=O.c16ccccc1Br.c17ccccc1Br.C46=O.C57=O |
CHEMBL1305908 | CCSC1=C(C#N)C(c2ccc(Cl)cc2)C2=C(O)CCCC2=N1 | [C][C][S][C][=C][Branch1][Ring1][C][#N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | S3C1=C(C#N)C4C2=C(O)CCCC2=N1.c14ccc(Cl)cc1.CC3 |
CHEMBL4938150 | CCNC(=O)N(C)Cc1ncc(CC)s1 | [C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1] | c16ncc7s1.C23=O.N35C.CC4.N24.C56.C7C |
CHEMBL4938151 | O=C(COC(=O)c1c(F)cccc1Cl)Nc1ccc2c(c1)CCC2 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c16ccc2c(c1)CCC2.c17c(F)cccc1Cl.O=C4C5.C37=O.O35.N46 |
CHEMBL4938153 | Cc1nsc(N[C@@H](C)C(=O)NC(C)C)n1 | [C][C][=N][S][C][Branch1][S][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][Ring1][=C] | Cc1nsc5n1.C3(C)C2=O.C4(C)C.N35.N24 |
CHEMBL4938154 | NC(=O)[C@H]1CCCN1C(=O)Cc1cccc(Cl)c1F | [N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | c14cccc(Cl)c1F.C13CCCN12.C2(=O)C4.NC3=O |
CHEMBL4938155 | O=C1CCNC(=O)N1CCOc1ccc(F)cc1 | [O][=C][C][C][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1CCNC(=O)N14.c13ccc(F)cc1.C4C2.O23 |
CHEMBL1305909 | Cc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(-c2ccc(O)nn2)s1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][S][Ring1][N] | S5(=O)(=O)c1ccc7s1.Cc1cccc(C)c16.c17ccc(O)nn1.C3(=O)C4.N45C.N36 |
CHEMBL1305910 | Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 | [C][C][N][=C][S][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Cc1nc2scc(C)n2c(=O)c1S4(=O)=O.c15ccc3cc1.O3C(F)(F)F.N45 |
CHEMBL4938221 | Cc1nc(-c2ccc(NS(=O)(=O)c3cnc(C4CC4)s3)cc2)co1 | [C][C][=N][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][=C][Ring2][Ring1][C][=C][O][Ring2][Ring1][#Branch1] | S5(=O)(=O)c1cnc7s1.c18ccc6cc1.Cc1nc8co1.C17CC1.N56 |
CHEMBL4938222 | O=C1CCCN1c1ccc(CNc2ncnc3cc(F)ccc23)cc1 | [O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=N][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c15ncnc2cc(F)ccc12.c17ccc6cc1.O=C1CCCN17.C46.N45 |
CHEMBL4938223 | c1ccc(-n2ccc(CN3CCC[C@H]3c3ccsc3)n2)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][S][C][N][C][C][C][C@H1][Ring1][Branch1][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c1ccc6cc1.n16ccc5n1.N14CCCC17.c17ccsc1.C45 |
CHEMBL1305913 | O=C1CC(c2ccc(Br)cc2)NC(c2ccc(Br)cc2)C1c1ccccc1 | [O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1CC3NC4C15.c13ccc(Br)cc1.c14ccc(Br)cc1.c15ccccc1 |
CHEMBL1305914 | CSc1nc(C)nc2c1c(=O)n(C)c(=O)n2C | [C][S][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | c13nc(C)nc2c1c(=O)n(C)c(=O)n2C.CS3 |
CHEMBL1305915 | CCC1CCCCN1CCCNC(=O)C1CC(=O)N(CCc2ccccc2)C1 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | C18CCCCN14.C16CC(=O)N7C1.c19ccccc1.C4CC5.C36=O.C7C9.CC8.N35 |
CHEMBL1307931 | CC1(C)CC(C2N3CC4(C)CN2CC(C)(C3)C4=O)CCO1 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch2][C][N][C][C][Branch1][C][C][C][N][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch2][C][Ring1][=Branch2][=O][C][C][O][Ring2][Ring1][Ring2] | C15N2CC3(C)CN1CC(C)(C2)C3=O.CC1(C)CC5CCO1 |
CHEMBL4938272 | C[C@@H](CNC(=O)c1cc[nH]n1)Oc1ccc(F)cc1 | [C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.c16cc[nH]n1.CC3C5.C26=O.N25.O34 |
CHEMBL4938273 | Cc1n[nH]cc1CNC1(CNC(=O)OC(C)(C)C)CCCCC1C | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][N][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][Ring1][#C][C] | C168CCCCC1C.Cc1n[nH]cc19.C4(C)(C)C.C23=O.C59.N56.C78.N37.O24 |
CHEMBL4938274 | O=C(Cn1ncnn1)N1CCCC[C@H]1c1cccc(C(F)(F)F)c1 | [O][=C][Branch1][=Branch2][C][N][N][=C][N][=N][Ring1][Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | N12CCCCC15.c15cccc4c1.n13ncnn1.O=C2C3.C4(F)(F)F |
CHEMBL4938275 | O=C(c1cccnc1)N1CC[C@@]2(CCCN(CCc3ccccc3)C2)C1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@@][Branch2][Ring1][Ring2][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][C] | N14CCC2(CCCN5C2)C1.c16cccnc1.c17ccccc1.O=C46.C5C7 |
CHEMBL4938276 | CN(Cc1ccco1)C(=O)c1cccc(C(=O)N(C)Cc2ccco2)n1 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][S] | c17cccc8n1.c19ccco1.c1%10ccco1.CN35.C37=O.C48=O.N46C.C59.C6%10 |
CHEMBL1308055 | Cc1ccc(-n2cccc2/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1Cl | [C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=C][C][=C][Ring1][Branch1][/C][=C][/C][=Branch1][C][=N][N][C][=Branch1][=Branch1][=N][C][Ring1][#Branch1][=O][S][N][=C][Ring1][Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][O][Cl] | C1=4C(=N)N2C(=NC1=O)SN=C2S(C)(=O)=O.Cc1ccc5cc1Cl.n15cccc1C=4 |
CHEMBL1308057 | COc1ccc(N2CC(C(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O] | c1%10ccc6c7c1.c15ccc%11cc1.N1%11CC9CC1=O.C49=O.C8C%10.CO5.N48.O6C.O7C |
CHEMBL1308058 | O=C1C(Cl)=C(N2CCCCCC2)C(=O)N1c1ccccc1 | [O][=C][C][Branch1][C][Cl][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1C(Cl)=C(N2CCCCCC2)C(=O)N13.c13ccccc1 |
CHEMBL4938334 | Cc1cc(Cl)ccc1NC(=O)CN1CCCNC(=O)[C@@H]1C | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][C] | N13CCCNC(=O)C1C.Cc1cc(Cl)ccc14.C2(=O)C3.N24 |
CHEMBL4938335 | CC1(C)NC(=O)N(CC2(c3ccc(F)cc3F)CC2)C1=O | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][C][Ring2][Ring1][Ring1][=O] | CC1(C)NC(=O)N4C1=O.c16ccc(F)cc1F.C156CC1.C45 |
CHEMBL4938336 | CCc1cnccc1C(=O)NC1CC12CCOc1ccccc12 | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C14CC12CCOc1ccccc12.c16cnccc15.C35=O.CC6.N34 |
CHEMBL1308059 | CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 | [C][C][C][N][Branch1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][Ring2][Ring1][Branch2] | S8(=O)(=O)c1ccc9cc1.c1%10cc3c4c5c1.C9(=O)NNC%10=O.CCC6.N678.C7CC.O3C.O4C.O5C |
CHEMBL1308061 | CC(C)NC(=S)NC(=O)/C=C/c1ccc(F)cc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C=4c1ccc(F)cc1.N3C(=S)N2.C2(=O)C=4.CC3C |
CHEMBL4116427 | COC1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O1 | [C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][N] | C158CC(O)C7C%10O1.C%10(O)C(O)C6.c19ccccc1.C8(=O)O.C3(C)=O.C49=O.CO5.N37.N46 |
CHEMBL4116428 | CCCNC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)(C(=O)O)C[C@H](O)[C@H]1NC(C)=O | [C][C][C][N][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][Ring1][P][O][C][C][C][N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][=N][Ring1][P][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring... | C1%15OC8%13CC(O)C1%12.c16ccc7cc1.C%11C(O)C%15O.n1%14cc6nn1.c17ccccc1.C9CC%14.CCC%10.C%13(=O)O.C5(C)=O.N%10%11.O89.N5%12 |
CHEMBL4938391 | CN(C[C@H]1COCCO1)C(=O)c1ncccc1O | [C][N][Branch1][#Branch2][C][C@H1][C][O][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O] | c14ncccc1O.C15COCCO1.CN23.C24=O.C35 |
CHEMBL4938392 | Fc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccccn5)no4)cc3CO2)cc1 | [F][C][=C][C][=C][Branch2][Ring2][Ring1][C@@H1][C][N][N][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring1][S][C][O][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | C16Cn2nc7cc2CO1.Fc1ccc6cc1.c17nc8no1.c18ccccn1 |
CHEMBL4938393 | Cc1ccccc1NC(=O)NC1CCCC(OC(=O)Nc2ccccc2)C1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][#C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] | Cc1ccccc18.C1%10CCCC7C1.c19ccccc1.C45=O.C36=O.N48.N5%10.O37.N69 |
CHEMBL4938394 | Cc1ccc(-c2noc(N3CCO[C@H](c4nc(C)cs4)C3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Branch1][N][C][C][O][C@H1][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][Ring1][N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.N15CCOC6C1.c17noc5n1.c16nc(C)cs1 |
CHEMBL4938395 | Cc1ccc(C)c(C(=O)[C@@H](N)CC(C)C)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch1][#C][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][=C][Ring1][#C] | Cc1ccc(C)c2c1.C2(=O)C(N)CC(C)C |
CHEMBL1310323 | Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P] | Cc1nn(C)c(C)c1S5(=O)=O.C4CC1=CCCCC1.N15CCC6CC1.C36=O.N34 |
CHEMBL1310324 | Cc1ccccc1NC(=O)c1ccno1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][O][Ring1][Branch1] | Cc1ccccc13.c14ccno1.C24=O.N23 |
CHEMBL1310325 | CCN(CC)CCOC(=O)c1ccc(N/C=C(/C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][N][/C][=C][Branch1][Ring1][/C][#N][C][=N][C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=C][S][Ring1][S][C][=C][Ring2][Ring1][O] | N%10C=C(C#N)c1nc%12cs1.c1%12cc2ccccc2oc1=O.c1%11ccc%10cc1.N789.C9C6.C5%11=O.CC7.C8C.O56 |
CHEMBL1310342 | Cc1cccc(C)c1N1CCN(S(=O)(=O)N2CCCCC2)CC1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] | N13CCN(S(=O)(=O)N2CCCCC2)CC1.Cc1cccc(C)c13 |
CHEMBL1310343 | CC(C)(C)S(=O)(=O)c1cnc(-c2ccc(Cl)cc2)nc1N | [C][C][Branch1][C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][N] | CC(C)(C)S(=O)(=O)c1cnc3nc1N.c13ccc(Cl)cc1 |
CHEMBL4938459 | CCc1c(C)nn(C)c1NC(=O)CCn1nnnc1C | [C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][N][=N][N][=C][Ring1][Branch1][C] | c15c(C)nn(C)c13.n14nnnc1C.C2(=O)CC4.CC5.N23 |
CHEMBL4938460 | CS(=O)(=O)n1cnc2cc(F)c(F)cc21 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][O] | CS(=O)(=O)n1cnc2cc(F)c(F)cc21 |
CHEMBL4938461 | OC[C@H]1CCCN(C2CCN(Cc3nc(-c4cccs4)no3)CC2)C1 | [O][C][C@H1][C][C][C][N][Branch2][Ring1][=N][C][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][C][Ring2][Ring1][#Branch1] | C18CCCN6C1.C16CCN5CC1.c17nc9no1.c19cccs1.OC8.C57 |
CHEMBL1310344 | Nc1nccc(-c2nn(-c3ccc(Cl)cc3)ccc2=O)n1 | [N][C][=N][C][=C][C][Branch2][Ring1][#Branch1][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O][=N][Ring2][Ring1][Ring2] | c15nn4ccc1=O.Nc1nccc5n1.c14ccc(Cl)cc1 |
CHEMBL1305787 | CCCCCC(=O)NC(=S)NC1C2CC3CC(C2)CC1C3 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1] | C15C2CC3CC(C2)CC1C3.CCCCCC4=O.N4C(=S)N5 |
CHEMBL1305917 | CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(OC)cc1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Ring1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c15nnc%13n14.c1%12ccc8cc1.c14ccc9cc1.C3(=O)C%11.C6%12=O.CC7.O37.S%115.C%10%13.N6%10.O8C.O9C |
CHEMBL1305918 | Cc1ccc(NC(=S)c2nc3ccccc3[nH]2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | N4C(=S)c1nc2ccccc2[nH]1.Cc1ccc4cc1 |
CHEMBL1305919 | COc1ccccc1NC(=O)C1=C(C)N=C2CCCC(O)=C2C1c1ccc2c(c1)OCO2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][C][C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | C3(=O)C1=C(C)N=C2CCCC(O)=C2C16.c16ccc2c(c1)OCO2.c14ccccc15.CO4.N35 |
CHEMBL1305921 | Cc1ccc(SCc2ccc(C(=O)Nc3cccnc3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc9cc1.c18ccc7cc1.c16cccnc1.C47=O.S59.C58.N46 |
CHEMBL1305922 | CCOC(=O)c1c(C)nc(-c2ccccc2)nc1N | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][N] | c15c(C)nc6nc1N.c16ccccc1.C35=O.CC4.O34 |
CHEMBL4938588 | NC(CCO)=NOCC(=O)Nc1cccc(C(F)(F)F)c1 | [N][C][Branch1][Ring2][C][C][O][=N][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | NC(CCO)=NO3.c14cccc5c1.C3C2=O.C5(F)(F)F.N24 |
CHEMBL4938589 | O=C(C1CCCN1c1ccccc1)N1CCCC(c2nc(=O)[nH][nH]2)C1 | [O][=C][Branch1][S][C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Branch1][O][C][=N][C][=Branch1][C][=O][NH1][NH1][Ring1][=Branch1][C][Ring1][N] | N13CCCC6C1.C15CCCN14.c14ccccc1.c16nc(=O)[nH][nH]1.O=C35 |
CHEMBL4938590 | C=CCN1C[C@@H](C(=O)N(CC)Cc2cc(Cl)ccc2OC)CCC1=O | [C][=C][C][N][C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][C][C][Ring2][Ring1][Branch1][=O] | N18CC7CCC1=O.c19cc(Cl)ccc14.C=CC8.C37=O.N356.C5C.C69.O4C |
CHEMBL4938591 | c1ccc(-n2ncc(CN3CCCC4CCCCC43)n2)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=C][C][Branch1][S][C][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | N15CCCC2CCCCC21.c1ccc7cc1.n17ncc6n1.C56 |
CHEMBL1307936 | OCCCn1c(C2CCCN2c2nc(-c3ccc(F)cc3)cs2)nc2cc(C(F)(F)F)ccc21 | [O][C][C][C][N][C][Branch2][Ring1][N][C][C][C][C][N][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Ring2][Ring1][=C] | n15c7nc2cc6ccc21.c18ccc(F)cc1.C17CCCN14.c14nc8cs1.OCCC5.C6(F)(F)F |
CHEMBL1307937 | CC(C)(C)C(=O)NCCn1ccc2ccccc21 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15ccc2ccccc21.CC(C)(C)C3=O.C4C5.N34 |
CHEMBL1307938 | Cc1c(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)oc2ccccc12 | [C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1] | Cc1c7oc2ccccc12.c16cccc(S5(=O)=O)c1.N15CCCC1.C47=O.N46 |
CHEMBL1307939 | O=C(NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccnc1 | [O][=C][Branch2][Ring1][#C][N][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccc(F)cc1.C15CCN4CC1.c16cccnc1.O=C36.N35 |
CHEMBL4938644 | CC(=O)N1CCCN(c2nnnn2C2CCCC2)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][P] | N13CCCN4CC1.c14nnnn15.C15CCCC1.CC3=O |
CHEMBL4938645 | Cc1cc(CN(CCS(C)(=O)=O)C(C)C)no1 | [C][C][=C][C][Branch2][Ring1][Ring2][C][N][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][C][=N][O][Ring1][S] | Cc1cc5no1.C3CS(C)(=O)=O.N234.C4(C)C.C25 |
CHEMBL4938646 | COc1ccc(N2CCN(C(=O)Nc3cc(C)n([C@@H](C)C4CC4)n3)CC2)nc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][N][=Ring1][O][C][C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][#Branch2] | c17ccc8nc1.N18CCN5CC1.c19cc(C)n%10n1.C56=O.C%10%11C.C1%11CC1.CO7.N69 |
CHEMBL4938647 | O=C(NCc1ccccc1)[C@@H]1Cc2[nH]cnc2CN1C(=O)NC1CCCCC1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][NH1][C][=N][C][=Ring1][Branch1][C][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | C18Cc2[nH]cnc2CN14.c19ccccc1.C17CCCCC1.O=C38.C45=O.N36.C69.N57 |
CHEMBL4938648 | Cc1ccc(/C=C/[C@]23NC(=O)CN2c2ccccc2C3(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][/C][=C][/C@][N][C][=Branch1][C][=O][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1] | C=4C12NC(=O)CN1c1ccccc1C2(C)C.Cc1ccc(C=4)cc1 |
CHEMBL4938649 | CCn1cc(C(=O)NC[C@H]2Cc3ccccc3CN2)c(C(C)C)n1 | [C][C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | C18Cc2ccccc2CN1.n17cc6c9n1.C46=O.C9(C)C.CC7.N45.C58 |
CHEMBL1308064 | O=C(Nc1ccc(F)cc1)C1CCCN(c2cnccn2)C1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | c15ccc(F)cc1.C16CCCN4C1.c14cnccn1.O=C36.N35 |
CHEMBL3353787 | c1coc(-c2cc(-c3cccs3)nc3c2CCc2ccccc2-3)c1 | [C][=C][O][C][Branch2][Ring1][=C][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Ring1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Branch2] | c15cc4nc2c1CCc1ccccc1-2.c1coc5c1.c14cccs1 |
CHEMBL1215498 | CC(C)CN(NC(=O)c1ccc(-c2cccc(CN3CCN(C)CC3)c2)nc1)c1nc(C#N)ncc1Br | [C][C][Branch1][C][C][C][N][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C][N][=C][Ring2][Ring1][Ring2][C][=N][C][Branch1][Ring1][C][#N][=N][C][=C][Ring1][Branch2][Br] | CC(C)CN(NC5=O)c1nc(C#N)ncc1Br.c15ccc7nc1.c17cccc6c1.N14CCN(C)CC1.C46 |
CHEMBL4938706 | CCCCC(N)C(=O)N1CCCC(OC)C1 | [C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][O][C][C][Ring1][Branch2] | CCCCC(N)C2=O.N12CCCC3C1.O3C |
CHEMBL1173166 | COc1cc(/C=C2\SC(=O)N(C(c3ccccc3)c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 | [C][O][C][=C][C][Branch2][Ring2][Ring2][/C][=C][\S][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][=C][C][=C][Ring2][Ring1][O][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C]... | c15cc(C=8)ccc16.C1=8SC(=O)N9C1=O.c1%12ccc7cc1.c1%10ccccc1.c1%11ccccc1.C9%10%11.C7(=O)O.CO5.O46.C4%12 |
CHEMBL1877068 | CC1CCCCN1C(=O)CCC(=O)Nc1nnc(C2CCCCC2)s1 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | CC1CCCCN13.C3(=O)CCC4=O.c15nnc6s1.C16CCCCC1.N45 |
CHEMBL1877069 | CCOC(=O)[C@@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@]12C | [C][C][O][C][=Branch1][C][=O][C@@H1][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@][Ring2][Ring1][=Branch2][Ring1][=C][C] | C16C2COc3ccccc3C2N2C(=O)N7C(=O)C12C.c17ccc(Cl)cc1.C46=O.CC5.O45 |
CHEMBL1207299 | O=C(Nc1ccc2c(c1)OCO2)[C@H]1[C@@H](C(=O)O)C2(O[C@H]1c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1C2=O | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch2][Ring1][Ring1][O][C@H1][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][... | C16C8OC2(C(=O)c3ccccc3C2=O)C17.c15ccc2c(c1)OCO2.c18ccc(Cl)c(Cl)c1.O=C46.C7(=O)O.N45 |
CHEMBL1310462 | COc1ccccc1CN1CCC(CNS(=O)(=O)c2cc(-c3onc(C)c3C)ccc2OC)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch2][Ring1][P][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][Ring1][=N][O][C][C][C][Ring2][Ring1][#Branch2] | S8(=O)(=O)c1cc%11ccc15.c14ccccc1%10.N16CCC9CC1.c1%11onc(C)c1C.CO4.C6%10.C79.N78.O5C |
CHEMBL4938784 | CCc1ccc(C(=O)N[C@@H](C)Cn2cccn2)o1 | [C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1][O][Ring1][S] | c17ccc5o1.n16cccn1.C4(C)C6.C35=O.CC7.N34 |
CHEMBL4938785 | CCC(=O)N1CCN(c2nc(-c3ccccc3)nc(CC)c2Cc2cccc(Cl)c2)CC1 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][Ring1][C][C][=C][Ring1][=C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][N] | c15nc9nc6c17.N14CCN5CC1.c18cccc(Cl)c1.c19ccccc1.CCC4=O.C6C.C78 |
CHEMBL4938786 | CCC1(CNS(=O)(=O)Cc2ncsc2Br)CC1 | [C][C][C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][=C][S][C][=Ring1][Branch1][Br][C][C][Ring1][#C] | c15ncsc1Br.S4(=O)(=O)C5.C167CC1.CC6.C37.N34 |
CHEMBL4938787 | CN(C(=O)CCCOc1ccc(F)cc1)C1CCS(=O)(=O)CC1 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] | C15CCS(=O)(=O)CC1.c14ccc(F)cc1.C2(=O)CCC3.CN25.O34 |
CHEMBL4938788 | Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][Branch2][=Branch1][C][=O][=O][=C][C][=C][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | Cc1cc5ccc1S3(=O)=O.N15C(=O)C(C)(C)CS1(=O)=O.C14CCS(=O)(=O)C1.N34 |
CHEMBL4938789 | CCCOc1c(CN2C[C@]3(CCOC3)CCC2=O)cccc1OC | [C][C][C][O][C][=C][Branch2][Ring1][Ring1][C][N][C][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][#Branch2][=O][C][=C][C][=C][Ring2][Ring1][C][O][C] | N17CC2(CCOC2)CCC1=O.c15c6cccc18.CCC4.O45.C78.O6C |
CHEMBL4938790 | CCc1nn(C)cc1NC(=O)[C@@H]1CCc2ccc(OC)cc21 | [C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][O] | C3(=O)C1CCc2ccc4cc21.c16nn(C)cc15.CC6.N35.O4C |
CHEMBL4938791 | NC(=O)N1CC[C@H](NC(=O)C#Cc2ccc(C(F)(F)F)cc2)C1 | [N][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][#C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2] | C4(=O)C#Cc1ccc6cc1.N13CCC5C1.C6(F)(F)F.NC3=O.N45 |
CHEMBL1310463 | O=C(O)Cn1c(SCCOc2ccccc2F)nc2ccccc21 | [O][=C][Branch1][C][O][C][N][C][Branch1][=C][S][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n16c7nc2ccccc21.c14ccccc1F.O=C(O)C6.C5C3.S57.O34 |
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