ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4943950 | COc1ccc(N2C[C@@H](C(=O)N3CCC4(CC3)OCCO4)CC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2] | N15CCC2(CC1)OCCO2.c16ccc8cc1.N18CC7CC1=O.C57=O.CO6 |
CHEMBL4943951 | O=C(N[C@H]1CCN(Cc2ccccn2)C[C@@H]1O)c1ccon1 | [O][=C][Branch2][Ring1][=Branch1][N][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C@@H1][Ring1][=N][O][C][C][=C][O][N][=Ring1][Branch1] | C15CCN4CC1O.c17ccccn1.c16ccon1.O=C36.N35.C47 |
CHEMBL4943952 | Cc1nc(-c2ccccc2)cc2n[nH]c(=O)n12 | [C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][S][Ring1][=Branch1] | Cc1nc3cc2n[nH]c(=O)n12.c13ccccc1 |
CHEMBL1367271 | C=CCN1C(=O)C2(OCCCO2)c2cccc(C)c21 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][O][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][S] | C=CCN1C(=O)C2(OCCCO2)c2cccc(C)c21 |
CHEMBL1367272 | O=S(=O)(c1ccc2nc(O)oc2c1)N1CCCCC1 | [O][=S][=Branch1][C][=O][Branch1][P][C][=C][C][=C][N][=C][Branch1][C][O][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1] | O=S3(=O)c1ccc2nc(O)oc2c1.N13CCCCC1 |
CHEMBL1367273 | CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccco3)CC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | c17ccc(S6(=O)=O)cc1.N16CCC8CC1.c19ccco1.CC4=O.C59=O.N47.N58 |
CHEMBL1367274 | Brc1ccc2nc(SCCOc3ccccc3)[nH]c2c1 | [Br][C][=C][C][=C][N][=C][Branch1][=N][S][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Brc1ccc2nc7[nH]c2c1.c15ccccc1.C6C4.S67.O45 |
CHEMBL1367275 | CCOc1ccc(N2C(=O)CC(N(O)c3ccccc3)C2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][Branch1][=N][N][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | N16C(=O)CC(N(O)c2ccccc2)C1=O.c15ccc6cc1.CC4.O45 |
CHEMBL1369294 | O=C(NCCOc1ccc(Cl)cc1)C1CC(=O)N(c2ccc(F)cc2)C1 | [O][=C][Branch1][S][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N] | c15ccc(Cl)cc1.C17CC(=O)N8C1.c18ccc(F)cc1.O=C37.C6C4.N36.O45 |
CHEMBL1369295 | Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c(O)c1 | [O][C][=C][C][=C][Branch2][Ring1][Ring1][N][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring1] | Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c(O)c1 |
CHEMBL1369296 | O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccc(O)cc1 | [O][=C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][/C][Ring1][N][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | O=C1ON=C(c2ccc(Cl)cc2)C1=3.C=3c1ccc(O)cc1 |
CHEMBL1369423 | Cc1ccc(P(=O)(OCCN2CCOCC2)C(C)(C)C)o1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][P][=Branch1][C][=O][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][Ring2] | Cc1ccc(P(=O)(O3)C(C)(C)C)o1.N14CCOCC1.C3C4 |
CHEMBL1369424 | COn1c(-c2ccc(Cl)cc2)nc2ncccc21 | [C][O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | COn1c3nc2ncccc21.c13ccc(Cl)cc1 |
CHEMBL1369426 | OCC(O)C(O)C(O)CO | [O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O] | OCC(O)C(O)C(O)CO |
CHEMBL1369428 | O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | O=S5(=O)c1ccc(S6(=O)=O)cc1.N16CCCN4C1.c18ccccc1.C17CCCC1.N57.C48 |
CHEMBL4944009 | COc1ccnc(CN2C[C@H](C)[C@@](O)(C3CC3)C2)c1 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][C@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][=C][Ring1][P] | N15CC(C)C(O)(C2CC2)C1.c14ccnc6c1.CO4.C56 |
CHEMBL4944010 | COc1ccc(F)c(CN2CCC[C@@]3(CCN(C(=O)CC(C)C)C3)C2=O)c1 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][S][C][N][C][C][C][C@@][Branch2][Ring1][Ring1][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][O][C][Ring1][S][=O][=C][Ring2][Ring1][=Branch2] | N16CCCC2(CCN4C2)C1=O.c15ccc(F)c7c1.C4(=O)CC(C)C.CO5.C67 |
CHEMBL4944011 | CC1CCN(CCCS(C)(=O)=O)C1c1cccc(F)c1 | [C][C][C][C][N][Branch1][N][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | CC1CCN2C13.C2CCS(C)(=O)=O.c13cccc(F)c1 |
CHEMBL4944012 | O=C1c2ccccc2CN1C1(CC(=O)n2ccnc2)CCCCC1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][=Branch2][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1][C][C][C][C][C][Ring1][=C] | O=C1c2ccccc2CN14.C3C(=O)n1ccnc1.C134CCCCC1 |
CHEMBL4944013 | O=C(Nc1cnn(CC(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)c1)c1ccco1 | [O][=C][Branch2][Branch1][C][N][C][C][=N][N][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][P][C][=Ring2][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1] | N15CCC%10(O)CC1.c1%10cccc9c1.c16cnn8c1.c17ccco1.C8C5=O.C9(F)(F)F.O=C47.N46 |
CHEMBL4944014 | O=C(CCc1ccccc1)Nc1nc(-c2cccc3ccccc23)cs1 | [O][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][S][Ring1][#C] | c17cccc2ccccc12.c16ccccc1.c15nc7cs1.O=C4CC6.N45 |
CHEMBL4944015 | Cc1cc(NC(=O)C(=O)N[C@@H](C)C(C)(C)C)n(C)n1 | [C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][N][=Ring2][Ring1][C] | Cc1cc5n(C)n1.C4(C)C(C)(C)C.C2(=O)C3=O.N25.N34 |
CHEMBL1372159 | O=C(N/C(=C/c1ccccc1)C(=O)N1CCCCC1)c1ccccc1 | [O][=C][Branch2][Ring1][#Branch2][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][=C][C][=C][C][=C][Ring1][=Branch1] | C=5c1ccccc1.N2C=5C3=O.N13CCCCC1.c14ccccc1.O=C24 |
CHEMBL1372160 | Cc1cc(NC(=O)c2cnn3cccnc23)nn1CC(=O)Nc1cccnc1 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1][=N][N][Ring1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c18cnn2cccnc12.Cc1cc6nn19.c17cccnc1.C9C5=O.C48=O.N46.N57 |
CHEMBL1372162 | COc1cccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring2][N][C][N][C][=Branch1][C][=O][C][C][C][N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][S][O][C] | n19nc(C)c2c(C)n%11nc2c1=O.c16cccc%10c17.c1%11ccc(C)cc1.C5(=O)CCC9.CO6.C8%10.N58.O7C |
CHEMBL1372163 | COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1 | [C][O][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | c15nc8c6s1.c18ccccc1.c17ccccc1.C34=O.C67=O.CO3.N45 |
CHEMBL4944046 | CCOc1ccccc1NC(=O)N1Cc2cncnc2C1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2] | N14Cc2cncnc2C1.c16ccccc17.C34=O.CC5.O56.N37 |
CHEMBL4944047 | CN(Cc1csc(-c2cccs2)n1)C(=O)[C@H]1CCOC1 | [C][N][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1] | c16csc7n1.c17cccs1.C15CCOC1.CN34.C35=O.C46 |
CHEMBL4944048 | COc1ccc(C(=O)N2CC3(C[C@@H](c4noc(-c5ccccn5)n4)N(C)C3)C2)cn1 | [C][O][C][=C][C][=C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=C][C][C@@H1][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][N][Branch1][C][C][C][Ring1][P][C][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][N] | N16CC2(CC9N(C)C2)C1.c17ccc8cn1.c19noc%10n1.c1%10ccccn1.C68=O.CO7 |
CHEMBL4944050 | COc1ccc(CCC(=O)N2C[C@H](CNC(=O)N3CCCC3)C3(CCOCC3)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N] | N14CC9C2(CCOCC2)C1.c17ccc%10cc1.C%10CC4=O.N16CCCC1.C56=O.CO7.C89.N58 |
CHEMBL4944051 | Cc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=C] | c17ccc2c(c1)CCCN25.S5(=O)(=O)c1ccc(Cl)cc1.Cc1ccc6c(C)c1.C47=O.N46 |
CHEMBL4944052 | CN1CCC(NC(=O)Nc2cccc(N(C)C)n2)CC1 | [C][N][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | CN1CCC7CC1.c15cccc6n1.C34=O.N6(C)C.N37.N45 |
CHEMBL4944053 | CC(NC(=O)N1CCCC(C2CCCCO2)C1)c1ncc(Br)cn1 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][C][C][C][C][O][Ring1][=Branch1][C][Ring1][N][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | N14CCCC7C1.c16ncc(Br)cn1.C17CCCCO1.CC56.C34=O.N35 |
CHEMBL4944054 | Cc1cnn(CCC(=O)N[C@H]2COCC[C@@H]2OCc2ccccn2)c1 | [C][C][C][=N][N][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring2][Ring1][Branch2] | C16COCCC15.Cc1cnn7c1.c18ccccn1.C7CC3=O.N36.O45.C48 |
CHEMBL1372164 | CCOC(=O)C(NCCOC)(NC(C)=O)C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][N][C][C][O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][F][Branch1][C][F][F] | C1(=O)C56C(F)(F)F.C7C4.C2(C)=O.CC3.O13.N57.O4C.N26 |
CHEMBL1372165 | CC(C)(C)C(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring1][#C] | CC(C)(C)C(=O)C3.c15ccc4cc1.n13nnc5n1.C4(F)(F)F |
CHEMBL1372166 | O=C(CN1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring2][Ring1][C][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc2c(c1)OCO2.N16CCN7CC1.c19ccc(F)cc1.O=C4C6.C7C5=O.N58.N49 |
CHEMBL1365316 | C/C(NN1CCCCCC1)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O | [C][/C][Branch1][O][N][N][C][C][C][C][C][C][Ring1][#Branch1][=C][/C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C][=O] | CC=3NN1CCCCCC1.C1=3C(=O)NC(=O)N4C1=O.c14ccc(Cl)cc1 |
CHEMBL4944091 | CO[C@@H]1C[C@@H](CO)N(C(=O)c2[nH]ccc2C)C1 | [C][O][C@@H1][C][C@@H1][Branch1][Ring1][C][O][N][Branch1][=N][C][=Branch1][C][=O][C][NH1][C][=C][C][=Ring1][Branch1][C][C][Ring1][#C] | C14CC6N3C1.c15[nH]ccc1C.C35=O.CO4.C6O |
CHEMBL4944092 | CC[C@H](Nc1cc([C@H]2C[C@H](N)C2)nc(C2CC2)n1)c1ccccc1 | [C][C][C@H1][Branch2][Ring1][N][N][C][=C][C][Branch1][#Branch2][C@H1][C][C@H1][Branch1][C][N][C][Ring1][Branch1][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc6nc7n1.c15ccccc1.C16CC(N)C1.CCC35.C17CC1.N34 |
CHEMBL4944093 | CC(=O)Nc1ccc(S(=O)(=O)N2CC(OCc3cccc(F)c3)C2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c18ccc(S7(=O)=O)cc1.c19cccc(F)c1.N17CC6C1.CC4=O.N48.O56.C59 |
CHEMBL4944094 | C[C@H]1COc2ccc(CN3CCCC3)cc2CN1C(=O)C1CCC1 | [C][C@H1][C][O][C][=C][C][=C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N][C][N][Ring1][P][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] | CC1COc2ccc7cc2CN14.N15CCCC1.C16CCC1.C46=O.C57 |
CHEMBL1365317 | CC(NC(=O)c1ccc(-c2ccccc2)cc1)C(c1ccccc1)N1CCOCC1 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c16ccc8cc1.c18ccccc1.c17ccccc1.N15CCOCC1.CC4C57.C36=O.N34 |
CHEMBL1365319 | CCCCOc1ccc(C2=NNC(=O)CC2)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch1][N][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][=N] | c14ccc(C2=NNC(=O)CC2)cc1.CCCC3.O34 |
CHEMBL1365320 | O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Br)o1 | [O][=C][Branch2][Ring1][S][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1] | c16ccc(S5(=O)=O)cc1.c18ccccc1.c17ccc(Br)o1.O=C37.C4C8.N36.N45 |
CHEMBL4944125 | CCN(Cc1nnsc1Cl)[C@H]1CCN(c2ccccc2)C1=O | [C][C][N][Branch1][#Branch2][C][C][N][=N][S][C][=Ring1][Branch1][Cl][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | C15CCN7C1=O.c16nnsc1Cl.c17ccccc1.N345.CC3.C46 |
CHEMBL4944126 | O=C(c1ccncc1)N1CCc2cc(S(=O)(=O)N3CCCC3)ccc21 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring1][P] | N14CCc2cc(S5(=O)=O)ccc21.c16ccncc1.N15CCCC1.O=C46 |
CHEMBL4944127 | Cc1nccc(CNC(=O)[C@@H](CC2CCCCC2)C(C)C)n1 | [C][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] | C3(=O)C(C6)C(C)C.Cc1nccc5n1.C16CCCCC1.C45.N34 |
CHEMBL1365321 | CCOc1ccc2oc(C(=O)OCC(=O)NCC3CCCO3)c(C)c2c1 | [C][C][O][C][=C][C][=C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Branch1][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c18ccc2oc%10c(C)c2c1.C1%11CCCO1.C7C5=O.C4%10=O.CC6.O68.O47.N59.C9%11 |
CHEMBL1365446 | CN1C(=O)c2ccc(C(=O)NC3CCCCC3)cc2C1=O | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][Ring1][=O] | CN1C(=O)c2ccc6cc2C1=O.C15CCCCC1.C46=O.N45 |
CHEMBL1365447 | CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | c1%10ccc(C)cc1.C3(=O)CCC4=O.CCC5(C)C.C2(=O)C6%10.c19ccco1.c18nccs1.N367.N25.C79.N48 |
CHEMBL1367150 | Cc1nn2c(=O)cc(COC(=O)c3c(F)cccc3Cl)nc2s1 | [C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][=C][Ring2][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | Cc1nn2c(=O)cc7nc2s1.c16c(F)cccc1Cl.C46=O.C57.O45 |
CHEMBL4944182 | Cc1ncc(CN2CCOC[C@@H](C3CCC3)C2)cn1 | [C][C][=N][C][=C][Branch2][Ring1][Ring1][C][N][C][C][O][C][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][O][C][=N][Ring2][Ring1][C] | N14CCOCC(C2CCC2)C1.Cc1ncc5cn1.C45 |
CHEMBL4944183 | CN(CC(=O)NC[C@H]1CCCc2ccc(C(=O)O)cc21)C1CCC1 | [C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][Ring1][=N][C][C][C][C][Ring1][Ring2] | C5C1CCCc2ccc7cc21.C4C3=O.C16CCC1.CN46.C7(=O)O.N35 |
CHEMBL4944184 | C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1n[nH]c(=O)[nH]1 | [C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1] | c15ccccc1.c16ccccc1.c14n[nH]c(=O)[nH]1.C2(=O)C56.CC34.N23 |
CHEMBL4944186 | Cc1cc(C(=O)N2CCS(=O)(=O)CC2)c(C)n1-c1ccc(C(C)C)cc1 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][=C][Branch1][C][C][N][Ring1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | Cc1cc4c(C)n16.N13CCS(=O)(=O)CC1.c16ccc5cc1.C34=O.C5(C)C |
CHEMBL1367151 | O=C(NCc1ccco1)c1cc2ccccc2o1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.c16ccco1.O=C35.N34.C46 |
CHEMBL1367152 | O=C1OCC2=C1C(c1ccc(Cl)cc1)CC(=O)N2c1ccc(F)cc1 | [O][=C][O][C][C][=C][Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1OCC2=C1C4CC(=O)N23.c14ccc(Cl)cc1.c13ccc(F)cc1 |
CHEMBL1367153 | c1ccc(C[C@H]2CN=C(Nc3ccccc3)N2CCCC2CCCC2)cc1 | [C][=C][C][=C][Branch2][Ring1][=C][C][C@H1][C][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][O] | C16CN=C(N5)N14.c1ccc8cc1.c15ccccc1.C17CCCC1.C4CC7.C68 |
CHEMBL1367154 | Cc1cc[n+](-c2[n-]c(=O)sc2C=NNC(=O)c2ccccc2)cc1C | [C][C][=C][C][=N+1][Branch2][Ring1][#Branch2][C][N-1][C][=Branch1][C][=O][S][C][=Ring1][=Branch1][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][C] | Cc1cc[n+](-c2[n-]c(=O)sc2C=NNC3=O)cc1C.c13ccccc1 |
CHEMBL4944238 | CNC(=O)NCC(=O)Nc1ccc2nc(OC)sc2c1 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][Ring1][O][C][S][C][Ring1][#Branch1][=C][Ring1][O] | c18ccc2nc6sc2c1.C7C5=O.C34=O.CN3.N47.N58.O6C |
CHEMBL4944239 | COc1ccccc1C(=O)N(Cc1cccs1)c1ccc(C)c(Cl)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(C)c(Cl)c1.c13ccccc16.c17cccs1.C26=O.N245.CO3.C47 |
CHEMBL4944240 | O=C(CO)N1CCC[C@@]2(CCC(=O)N(Cc3ccccc3)C2)C1 | [O][=C][Branch1][Ring1][C][O][N][C][C][C][C@@][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][Ring1] | N14CCCC2(CCC(=O)N5C2)C1.c16ccccc1.O=C4CO.C56 |
CHEMBL4944241 | CCCOC(=O)[C@@](C)(NC(C)=O)C1CC1 | [C][C][C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][C][Ring1][Ring1] | C2(=O)C56C.CCC4.C3(C)=O.C16CC1.O24.N35 |
CHEMBL4944242 | O=C(c1ccc(Br)o1)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 | [O][=C][Branch1][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][N][C][C][C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][C] | N14CCCc2cc(S5(=O)=O)ccc21.c16ccc(Br)o1.N15CCCC1.O=C46 |
CHEMBL1367155 | Cc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3nc(S)nc(O)c32)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][=C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=N][C][=N][C][Branch1][C][S][=N][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | Cc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3nc(S)nc(O)c32)cc1 |
CHEMBL1367156 | Cc1cccc(NC(=O)c2cccnc2Cl)n1 | [C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][=N][Ring1][S] | Cc1cccc4n1.c15cccnc1Cl.C35=O.N34 |
CHEMBL1367278 | CCOCCCNC(=O)c1cc2c(s1)-c1ccccc1SC2 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][O] | c17cc2c(s1)-c1ccccc1SC2.C5CC6.C37=O.CC4.O45.N36 |
CHEMBL4944294 | CCc1csc(CCNS(=O)(=O)c2cn[nH]c2)n1 | [C][C][C][=C][S][C][Branch2][Ring1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][=N][Ring1][S] | S4(=O)(=O)c1cn[nH]c1.c15csc6n1.C6C3.CC5.N34 |
CHEMBL4944295 | O=C(N[C@H]1C[C@H](c2nnc(CO)n2C2CC2)C1)c1ccc(F)cc1Cl | [O][=C][Branch2][Ring1][#Branch2][N][C@H1][C][C@H1][Branch1][P][C][=N][N][=C][Branch1][Ring1][C][O][N][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c15ccc(F)cc1Cl.c18nnc6n17.C14CC8C1.O=C35.C17CC1.N34.C6O |
CHEMBL1369164 | CC(C)COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | c19ccc(S7(=O)=O)cc1.c16ccc%10cc1.c18ncccn1.CC(C)C5.C4%10=O.O56.N49.N78 |
CHEMBL1369165 | O=C(CSc1nc2ccccc2s1)NNC(=S)Nc1ccc(Cl)cc1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C(C3)NNC(=S)N4.c15nc2ccccc2s1.c14ccc(Cl)cc1.S35 |
CHEMBL1369166 | COc1ccc(C2NC(S)=NC3=C2N2CCC3CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][Branch1][C][S][=N][C][=C][Ring1][#Branch1][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | C15NC(S)=NC2=C1N1CCC2CC1.c14ccc5cc1.CO4 |
CHEMBL1369167 | COc1ccc(-c2[nH]c(-c3cccc(OC)c3)nc2SCC(=O)NC2CCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][NH1][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][C][=Ring1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=N] | c15ccc%10cc1.c1%10[nH]c%11nc19.c1%11cccc6c1.C18CCCC1.C7C4=O.CO5.O6C.S79.N48 |
CHEMBL4944336 | C=C[C@H](C)NC(=O)N1CC(=O)N(CC)C1 | [C][=C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][Ring1][Branch2] | N13CC(=O)N5C1.C=CC4C.C23=O.N24.C5C |
CHEMBL4944337 | Cc1nc(Cn2nc3ccccc3n2)n(CCO)n1 | [C][C][N][=C][Branch1][#C][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][Branch1][Ring2][C][C][O][N][=Ring2][Ring1][C] | n14nc2ccccc2n1.Cc1nc6n5n1.C5CO.C46 |
CHEMBL4944338 | C=CCCC(=O)NC1CCCC(S(C)(=O)=O)C1 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2] | C13CCCC(S(C)(=O)=O)C1.C=CCCC2=O.N23 |
CHEMBL4944339 | CCn1nccc1[C@H](C)NC(=O)c1cc(-c2cccc(OC)c2)nc2c1c(C)nn2C | [C][C][N][N][=C][C][=C][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][C][=C][Ring1][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | c16cc9nc2c1c(C)nn2C.c19cccc4c1.n17nccc18.C58C.C36=O.CC7.N35.O4C |
CHEMBL1369168 | O=C1C2C(C(=O)N1c1ccc3c(c1)OCO3)C1C=CC2C12CC2 | [O][=C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][=C][C][Ring2][Ring1][C][C][Ring1][Branch1][C][C][Ring1][Ring1] | O=C1C2C(C(=O)N14)C1C=CC2C12CC2.c14ccc2c(c1)OCO2 |
CHEMBL1369169 | Oc1nnc(Cc2ccccn2)c2ccccc12 | [O][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1] | Oc1nnc3c2ccccc12.c14ccccn1.C34 |
CHEMBL1369170 | Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2c(C)c1Cl | [C][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][C][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1cc2oc(=O)cc5c2c(C)c1Cl.N14CCC(C)CC1.C45 |
CHEMBL1369297 | Cc1c(O)c(O)cc2c1CC=C1[C@]3(C)CC[C@]4(C)CC[C@@](C)(C(=O)O)CC4[C@]3(C)CC[C@]12C | [C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][C][=C][Ring1][Branch2][C][C][=C][C@][Branch1][C][C][C][C][C@][Branch1][C][C][C][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][O][C@][Ring1][S][Branch1][C][C][C][C][C@][Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2][C] | Cc1c(O)c(O)cc2c1CC=C1C2(C)CCC2(C)C3CC5(C)CCC3(C)CCC12C.C5(=O)O |
CHEMBL4944401 | COCCCNC(=O)NCCc1ncc(C)n1C1CCC1 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] | c17ncc(C)n18.C4CC5.C18CCC1.C23=O.C6C7.CO4.N25.N36 |
CHEMBL4944402 | COc1ccc(CCc2nc(NC(=O)c3ccccn3)n[nH]2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=N][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][NH1][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.c18nc6n[nH]1.c17ccccn1.C9C8.C47=O.CO5.N46 |
CHEMBL4944403 | CC1CCCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)C1 | [C][C][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] | CC1CCCN3C1.C3(=O)C5C7.c17ccccc1.c16ccccc1.C46=O.N45 |
CHEMBL4944404 | COc1ccc(C(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)cn1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][=C][N][=N][N][Ring1][Branch1][Ring1][#Branch2][C][=N][Ring2][Ring1][Branch1] | N14CCC2C(C1)OCc1cnnn12.c15ccc6cn1.C46=O.CO5 |
CHEMBL4944405 | O=C(Cn1cnc2nc(N3CCCC3)sc2c1=O)NCc1ccccc1Cl | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=N][C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][S][C][=Ring1][#Branch2][C][Ring1][=C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | n17cnc2nc6sc2c1=O.c18ccccc1Cl.N16CCCC1.O=C4C7.N45.C58 |
CHEMBL4944406 | COc1ccccc1OCc1n[nH]c(Cc2c(C)noc2C)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][NH1][C][Branch1][=N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][Ring1][=N] | c14ccccc15.c18c(C)noc1C.c16n[nH]c7n1.CO4.O35.C36.C78 |
CHEMBL4944407 | COC[C@H]1CCCCN1C(=O)c1coc(CN2CCN(Cc3ccccc3)CC2)n1 | [C][O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][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] | C19CCCCN14.N16CCN7CC1.c18coc%10n1.c1%11ccccc1.C48=O.CO5.C59.C6%10.C7%11 |
CHEMBL4944408 | CC[C@H](NC(=O)CN1CCS(=O)(=O)CC1)c1c(C)nn(C)c1C | [C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | N14CCS(=O)(=O)CC1.c15c(C)nn(C)c1C.CCC35.C2(=O)C4.N23 |
CHEMBL1370873 | O=C(COC(=O)/C=C/c1ccco1)NCc1ccco1 | [O][=C][Branch1][S][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1] | C=6c1ccco1.c17ccco1.O=C3C4.C2(=O)C=6.O24.N35.C57 |
CHEMBL1370874 | Cc1ccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][=C][Branch1][Branch1][C][Ring1][O][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][=C][Ring2][Ring1][=C] | n15c6nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2.Cc1ccc5cc1.C4C(N)=O.S46 |
CHEMBL1370875 | O=C1CS/C(=C\S(=O)(=O)c2ccc(Cl)cc2)N1 | [O][=C][C][S][/C][=Branch2][Ring1][Ring2][=C][\S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][S] | O=C1CSC(=CS(=O)(=O)c2ccc(Cl)cc2)N1 |
CHEMBL1371981 | CCN(CC)C(=O)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | c17nnc%10c2ccccc12.c19ccc8cc1.c1%10ccc(O)cc1.N456.C49=O.CC5.C6C.N78 |
CHEMBL1371982 | CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccccc4)C(=O)N23)cc1 | [C][C][O][C][=C][C][=C][Branch2][Branch1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch2][Ring2][Ring1][C][C][=C][Ring2][Ring2][Branch1] | S%10C1=Nc2ccccc2C2=NC%12C(=O)N12.c18ccc%11cc1.c1%13ccccc1.C%12CC6=O.C5(=O)C%10.CC7.O78.N5%11.N69.C9%13 |
CHEMBL4944479 | CCc1nc2c(N3CCC[C@@]4(CCOC4)C3)ncnc2o1 | [C][C][C][=N][C][=C][Branch1][P][N][C][C][C][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][N][=C][N][=C][Ring1][S][O][Ring2][Ring1][Ring1] | c16nc2c5ncnc2o1.N15CCCC2(CCOC2)C1.CC6 |
CHEMBL1371983 | CC(=O)N1CCN(C2c3cccc4cccc(c34)C2NS(=O)(=O)c2ccccc2)CC1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][N] | N15CCN(C2c3cccc4cccc(c34)C2N6)CC1.S6(=O)(=O)c1ccccc1.CC5=O |
CHEMBL1371984 | Cc1ccc(CN2C(=O)NC(=O)C3(Cc4c(nc5ccccn5c4=O)N4CCCCCC43)C2=O)cc1 | [C][C][=C][C][=C][Branch2][Branch1][Ring1][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Branch2][Ring1][#C][C][C][=C][Branch1][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][C][C][C][C][C][Ring1][#Branch1][Ring2][Ring1][Ring2][C][Ring2][Ring1][O][=O][C][=C][Ring2][Ring2][Ring1] | N16C(=O)NC(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCCCCC32)C1=O.Cc1ccc7cc1.C67 |
CHEMBL1365057 | CC(=O)c1c(S)nc(-c2ccccc2)nc1N1CCN(Cc2ccccc2)CC1 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][S][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | c15c4nc7nc1S.N14CCN3CC1.c17ccccc1.c16ccccc1.CC5=O.C36 |
CHEMBL1365058 | CCOc1ccc(-c2nc(SCC(=O)Nc3ccc(C)c(C)c3)n3[nH]c(=O)cc3n2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][NH1][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] | c1%10nc9n2[nH]c(=O)cc2n1.c18ccc(C)c(C)c1.c16ccc%10cc1.C7C4=O.CC5.O56.S79.N48 |
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