ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4945647 | Cc1cc(NC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)no1 | [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][O][Ring2][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.Cc1cc6no1.N15CCCC17.C45=O.N46 |
CHEMBL4945648 | C#CCNC(=O)c1ccccc1Br | [C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c14ccccc1Br.C#CC3.C24=O.N23 |
CHEMBL4945649 | Cc1ccc(C(=O)N[C@H]2CCN(Cc3cccnc3)C[C@@H]2O)cc1F | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@@H1][Ring1][=N][O][C][=C][Ring2][Ring1][#Branch1][F] | Cc1ccc7cc1F.C16CCN5CC1O.c18cccnc1.C47=O.N46.C58 |
CHEMBL4945650 | Cc1nn(CC(=O)NCCCN2CCCC2=O)c(=O)c2nc(-c3ccccc3)sc12 | [C][C][=N][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring2][Ring1][=N][=Ring1][O] | Cc1nn6c(=O)c2nc8sc12.N17CCCC1=O.c18ccccc1.C6C4=O.C5CC7.N45 |
CHEMBL4945651 | COc1ccccc1N1CCN(C(=O)c2ncn(-c3ccc(C)cc3)n2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=Ring1][N][C][C][Ring2][Ring1][Ring2] | c15ccccc16.N16CCN4CC1.c18ccc(C)cc1.c17ncn8n1.C47=O.CO5 |
CHEMBL4945652 | O=C(c1nc2ccccc2s1)N1CC(n2ccnn2)C1 | [O][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][=Branch2] | c14nc2ccccc2s1.N13CC5C1.n15ccnn1.O=C34 |
CHEMBL1366321 | c1ccc(-n2nnc3c(N4CCOCC4)ncnc32)cc1 | [C][=C][C][=C][Branch2][Ring1][Branch2][N][N][=N][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | n16nnc2c5ncnc21.c1ccc6cc1.N15CCOCC1 |
CHEMBL1366322 | C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC | [C][=C][/C][=Branch2][=Branch1][Ring1][=C][/C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][C][C... | C=4C(=O)CC(C)CC(C)CCC(O)C(C)C(=O)CC(O)C(C)C3C.C2(=O)CC(O)C1=C(C)C(=O)OC1=O.C=CC=4CC.O23 |
CHEMBL1366323 | COCCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | S8(=O)(=O)c1ccc%10cc1.c19ccc5cc1.C4CC6.C2(=O)C7.N789.C3(C)=O.CO4.N26.O5C.N3%10 |
CHEMBL1368048 | CCc1ccccc1NC(=O)CN(C)Cc1c(O)ccc2ccccc12 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c18c(O)ccc2ccccc12.c17ccccc16.C3(=O)C4.N45C.CC7.N36.C58 |
CHEMBL4945661 | CC[C@H](NCCS(=O)(=O)NC)C(=O)NC1CCCCC1 | [C][C][C@H1][Branch1][=N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | CCC3C2=O.C4CS5(=O)=O.C16CCCCC1.N34.N5C.N26 |
CHEMBL1368050 | Cc1ccccc1N1CC(C(=O)Nc2ccncc2)CC1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=O] | Cc1ccccc16.N16CC5CC1=O.c14ccncc1.C35=O.N34 |
CHEMBL1368174 | Cc1ccc(-c2sc(C(=O)NN)c(C)c2C#N)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][S][C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=Ring1][#Branch2][C][#N][C][=C][Ring2][Ring1][C] | c14sc3c(C)c1C#N.Cc1ccc4cc1.C3(=O)NN |
CHEMBL1368176 | Cc1cc(Br)ccc1OCCOCCN1CCCC1 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][O][C][C][N][C][C][C][C][Ring1][Branch1] | Cc1cc(Br)ccc15.N16CCCC1.C2C3.C4C6.O25.O34 |
CHEMBL4945675 | Cc1nc(C(C)(C)NCC#N)sc1C | [C][C][N][=C][Branch1][N][C][Branch1][C][C][Branch1][C][C][N][C][C][#N][S][C][=Ring1][N][C] | Cc1nc4sc1C.C24(C)C.C3C#N.N23 |
CHEMBL1368178 | COc1ccc(OC)c(N)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][N][=C][Ring1][=Branch2] | c12ccc3c(N)c1.CO2.O3C |
CHEMBL1368179 | Cc1ccc(C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N+1][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Ring1][N][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | C4[n+]1cc5n2c1CCC2.Cc1ccc4cc1.c15ccc(Cl)cc1 |
CHEMBL1369874 | CC1CCC2C(=O)OC(CN=[N+]=[N-])CN2C1c1ccc(Br)cc1 | [C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch1][C][N][=N+1][=N-1][C][N][Ring1][O][C][Ring1][#C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | CC1CCC2C(=O)OC3CN2C14.c14ccc(Br)cc1.C3N=[N+]=[N-] |
CHEMBL1369876 | O=C(Nc1ccc(Cl)cc1F)c1ccccc1Br | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c13ccc(Cl)cc1F.c14ccccc1Br.O=C24.N23 |
CHEMBL4945693 | C[C@H](NC(=O)c1cc(C(C)(C)C)on1)c1nc[nH]n1 | [C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][=Branch2][C][N][=C][NH1][N][=Ring1][Branch1] | c14cc6on1.c15nc[nH]n1.C6(C)(C)C.CC35.C24=O.N23 |
CHEMBL4945694 | CC[C@@]1(C(=O)NCCN2CCOCC2)CCCCC(=O)N1 | [C][C][C@@][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1] | C167CCCCC(=O)N1.N15CCOCC1.C36=O.C4C5.CC7.N34 |
CHEMBL4945695 | Cc1ccoc1C(=O)NC1CCN(c2nc3ccccn3c2C#N)CC1 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][#N][C][C][Ring1][P] | c15nc2ccccn2c1C#N.C16CCN5CC1.Cc1ccoc17.C47=O.N46 |
CHEMBL4945696 | O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCC(O)(C(=O)O)CC1 | [O][=C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][N][C][C][C][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2] | c15cc6nc2ccccc12.N13CCC4(O)CC1.c16ccccc1.O=C35.C4(=O)O |
CHEMBL1369904 | CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | S7(=O)(=O)c1ccc9cc1.c18cc(Cl)ccc14.c15ccccc1.C9CC3=O.CC6(C)C.N67.N38.O45 |
CHEMBL1369905 | Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][S] | Cc1ccc(S5(=O)=O)cc1.c17c(C)n(C)n9c1=O.c16ccccc18.c19ccccc1.N56.C48.N47 |
CHEMBL1369906 | CCC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCc3cccc(OC)c3)ccc21 | [C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][=C][Ring2][Ring1][P] | N14CCc2cc(S9(=O)=O)ccc21.c1%11cccc6c1.C7(C%10)C5=O.c1%10ccccc1.CCC4=O.N79.N58.C8%11.O6C |
CHEMBL1369907 | O=C(NCC1CCCO1)c1coc2nc3ccccc3nc12 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][Ring1][#Branch2] | c16coc2nc3ccccc3nc12.C17CCCO1.O=C46.N45.C57 |
CHEMBL1369908 | COc1ccc(C2c3c(c(C)c(C)oc3=O)Oc3c(C)c(C)oc(=O)c32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][C][=C][Branch1][=C][C][Branch1][C][C][=C][Branch1][C][C][O][C][Ring1][Branch2][=O][O][C][C][Branch1][C][C][=C][Branch1][C][C][O][C][=Branch1][C][=O][C][=Ring1][=Branch2][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | c14ccc(C2c3c(c(C)c(C)oc3=O)Oc3c(C)c(C)oc(=O)c32)cc1.CO4 |
CHEMBL4945701 | COc1cnc(NC(=O)[C@@H]2CCCc3ccccc32)s1 | [C][O][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][S][Ring2][Ring1][C] | C4(=O)C1CCCc2ccccc21.c15cnc6s1.CO5.N46 |
CHEMBL4945702 | CC(C)c1ccc(C(=O)N2CCOCC2C2CCCCC2=O)c(O)c1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][=O][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1] | c15ccc4c(O)c1.N13CCOCC16.C16CCCCC1=O.CC5C.C34=O |
CHEMBL4945704 | COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cn3ccc(=O)[nH]c3=O)c2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][P][C][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2] | c17cccc(C#Cc2cccc6c2)c1.n18ccc(=O)[nH]c1=O.C5(=O)C8.C47=O.CO4.N56 |
CHEMBL4945705 | COc1ccc(CNC(=O)c2cc3n(n2)CCCN(Cc2ccc(C)cc2)C3=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][=N] | c17cc2n(n1)CCCN8C2=O.c15ccc9cc1.c1%10ccc(C)cc1.C47=O.CO5.C69.N46.C8%10 |
CHEMBL4945706 | CCOC(=O)NCC(=O)Nc1nc2ccsc2s1 | [C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][Branch2] | c18nc2ccsc2s1.C7C5=O.C34=O.CC6.O36.N47.N58 |
CHEMBL4945707 | O=C(CCCc1c[nH]c2ccccc12)N1CCC[C@H](c2nnc3ccccn23)C1 | [O][=C][Branch1][P][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][=C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][#C] | c15c[nH]c2ccccc12.c16nnc2ccccn12.N14CCCC6C1.O=C4CCC5 |
CHEMBL1364101 | C[C@@H]1O[C@@H](OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O | [C][C@@H1][O][C@@H1][Branch2][Branch1][O][O][C][C][Branch1][C][O][C][Branch2][Ring1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Branch1][Ring1][C][O][C][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1]... | CC1OC6C(O)C(O)C1O.C18C9C%11OC7C1O.C=%10c1ccc(O)c(O)c1.c1%12ccc(O)c(O)c1.C4(=O)C=%10.C5C%12.O68.O57.C%11O.O49 |
CHEMBL1364102 | COc1cnn(-c2ccccc2)c(=O)c1SCc1ccc(Cl)c(Cl)c1 | [C][O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c13cnn6c(=O)c17.c15ccc(Cl)c(Cl)c1.c16ccccc1.CO3.S47.C45 |
CHEMBL1364103 | CCN(C(=O)CCS(=O)(=O)c1cccc2nsnc12)c1cccc(C)c1 | [C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | C3(=O)CCS(=O)(=O)c1cccc2nsnc12.c15cccc(C)c1.N345.CC4 |
CHEMBL1364104 | Cc1ccc(C)c(NC(=O)Cn2nnc(C(=O)NCc3ccccc3Cl)c2N)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][S][N][=C][Ring2][Ring1][N] | Cc1ccc(C)c7c1.n19nnc8c1N.c1%10ccccc1Cl.C4(=O)C9.C58=O.N47.N56.C6%10 |
CHEMBL1364105 | CC(C)(C)SCCNC(=O)Nc1ccccc1 | [C][C][Branch1][C][C][Branch1][C][C][S][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.CC5(C)C.C6C4.C23=O.S56.N24.N37 |
CHEMBL4945712 | C=C(C)CN(C)C(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 | [C][=C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] | C17CCN4C1.C=C(C)C6.C5(C)(C)C.N36C.C37=O.C24=O.O25 |
CHEMBL4945713 | Cc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCc2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][O][C@H1][C@@H1][Ring1][Branch1][O][C][C@H1][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch2] | C17COC2C6COC12.Cc1ccc8cc1.c19ccccc1.C48=O.N47.O56.C59 |
CHEMBL4945714 | Cc1nc(N2CCN(C(=O)c3cc(-c4ccccc4)[nH]n3)CC2)sc1C | [C][C][N][=C][Branch2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][N][=Ring1][O][C][C][Ring2][Ring1][Ring1][S][C][=Ring2][Ring1][Branch2][C] | Cc1nc6sc1C.N16CCN5CC1.c17cc8[nH]n1.c18ccccc1.C57=O |
CHEMBL4945715 | Cc1nonc1N1CCN(C(=O)[C@@H](c2ccc3c(c2)OCO3)N(C)C)CC1 | [C][C][=N][O][N][=C][Ring1][Branch1][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1] | c17ccc2c(c1)OCO2.N16CCN4CC1.Cc1nonc16.C4(=O)C57.N5(C)C |
CHEMBL4945716 | Cc1ccc(OCC(=O)Nc2noc(-c3ccc(F)cc3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][O][C][C][=Branch1][C][=O][N][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc6cc1.c18ccc(F)cc1.c17noc8n1.C5C4=O.O56.N47 |
CHEMBL4945717 | NC(=O)c1cncc(NCCCOC2CCCC2)n1 | [N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=N][N][C][C][C][O][C][C][C][C][C][Ring1][Branch1][=N][Ring1][S] | c17cncc6n1.C14CCCC1.C5CC3.NC7=O.N56.O34 |
CHEMBL4945718 | COc1ccc2c(c1)OC(C)(C)CN(Cc1ncccc1C(=O)O)C2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring2] | c13ccc2c(c1)OC(C)(C)CN4C2.c16ncccc15.C5(=O)O.CO3.C46 |
CHEMBL4945719 | CC(C)n1cnnc1C[C@H]1CCN(S(=O)(=O)Cc2ccccc2F)C1 | [C][C][Branch1][C][C][N][C][=N][N][=C][Ring1][Branch1][C][C@H1][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][S] | c17ccccc1F.n14cnnc15.C16CCN3C1.S3(=O)(=O)C7.CC4C.C56 |
CHEMBL4945720 | O=C(NC1CCCC1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)CCc2nnc(-c3cccnc3)n2CC1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C@H1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][C][C][Ring2][Ring1][=N] | C17CCCN5CCc2nnc8n2CC1.S5(=O)(=O)c1ccccc1.c18cccnc1.C16CCCC1.O=C47.N46 |
CHEMBL4945721 | O=C1C(NC2CCCn3ncnc32)CCN1c1ccc(F)c(Cl)c1 | [O][=C][C][Branch1][#C][N][C][C][C][C][N][N][=C][N][=C][Ring1][Branch1][Ring1][=Branch2][C][C][N][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | N4C1CCCn2ncnc21.c15ccc(F)c(Cl)c1.O=C1C4CCN15 |
CHEMBL1364106 | CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2cccc[n+]2[O-])cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N+1][Ring1][=Branch1][O-1][C][=C][Ring2][Ring1][C] | S7(=O)(=O)c1ccc8cc1.c19cccc[n+]1[O-].C3(=O)C6.N457.CC4.C5C.N38.S69 |
CHEMBL1364233 | Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)n1 | [C][C][=C][C][=N][C][Branch2][Ring2][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][=N] | S5(=O)(=O)c1ccc7cc1.c18ccc(Cl)cc1[N+](=O)[O-].Cc1ccnc6n1.C48=O.N56.N47 |
CHEMBL1366195 | CCCCN(CCCC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3 | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][=C][Branch1][C][O][C][=C][C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Ring1][N][=Ring1][#Branch1][C][C][C][Ring1][=Branch2] | c17c(O)ccc2c3c(c(=O)oc12)CCC3.CCCC4.C5CCC.N456.C67 |
CHEMBL4945728 | Cc1cnc(OC(C)C)c(NC(=O)c2ccsc2C(F)F)c1 | [C][C][=C][N][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][F][F][=C][Ring2][Ring1][Branch1] | Cc1cnc5c6c1.c17ccsc18.C4(C)C.C37=O.C8(F)F.O45.N36 |
CHEMBL4945729 | Cc1noc(C)c1C(=O)NC[C@H]1Cc2ccccc21 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2] | C4C1Cc2ccccc21.Cc1noc(C)c15.C35=O.N34 |
CHEMBL4945730 | CS(=O)(=O)N1CCC(C(=O)Nc2cnn(Cc3c(F)cc(F)c(F)c3F)c2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][=N][N][Branch2][Ring1][Ring2][C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][F][C][=Ring1][S][C][C][Ring2][Ring1][=Branch2] | c19c(F)cc(F)c(F)c1F.N15CCC7CC1.c16cnn8c1.CS5(=O)=O.C47=O.N46.C89 |
CHEMBL4945731 | CC(C)Oc1cnccc1C(=O)N1CC(C)(C)[C@@H]1C1CC1 | [C][C][Branch1][C][C][O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c14cnccc15.N12CC(C)(C)C16.CC3C.C25=O.C16CC1.O34 |
CHEMBL1366197 | CC(=O)NCc1c(Cl)cccc1-n1cccc1 | [C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Ring1][Branch1] | c14c5cccc1Cl.n15cccc1.CC2=O.N23.C34 |
CHEMBL1366198 | CCN(CC)CC#CC(OC)(c1ccccc1)c1ccccc1 | [C][C][N][Branch1][Ring1][C][C][C][C][#C][C][Branch1][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C5C#CC267.c16ccccc1.c17ccccc1.N345.CC3.C4C.O2C |
CHEMBL1366199 | O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1csnn1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][S][N][=N][Ring1][Branch1] | c13ccc5cc1.N2C(=S)N3.c14csnn1.C5(F)(F)F.O=C24 |
CHEMBL4945739 | CC1CC1C(=O)NCC(NC(=O)C1CC1C)C1CC1 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][C][C][Ring1][Ring1] | CC1CC16.C4C58.C17CC1C.C26=O.C37=O.C18CC1.N24.N35 |
CHEMBL4945740 | c1ncc(-c2ccc(-c3noc([C@@H]4CCCN4C4CCOCC4)n3)cn2)cn1 | [C][=N][C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][S][C][=N][Ring2][Ring1][=Branch1][C][=N][Ring2][Ring1][N] | c17ccc8cn1.c1ncc7cn1.c18noc6n1.C16CCCN15.C15CCOCC1 |
CHEMBL4945741 | NS(=O)(=O)Cc1cccc(Cl)c1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c12cccc(Cl)c1.NS(=O)(=O)C2 |
CHEMBL4945742 | Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1C[C@@H](C)Oc2ccccc21 | [C][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Branch1][C][C][C][=Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N3C1CC(C)Oc2ccccc21.Cc1[nH]c(=O)c(C#N)c(C)c14.C4CC3=O |
CHEMBL1367928 | COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][/C][=C][\S][C][=Branch1][C][=S][N][Branch2][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Branch1][=O][=C][Ring2][Ring1][=N] | c15cccc(C=8)c1.C1=8SC(=S)N9C1=O.c16ccc7cc1.C9CCC4=O.C7(=O)O.CO5.N46 |
CHEMBL1368051 | COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CC(C)C | [C][O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=N][O][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][#Branch1][=C][N][Ring2][Ring1][O][C][C][Branch1][C][C][C] | C4(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C6(C)C(=O)C2=CN17.C18CCCC1.C7C(C)C.C58=O.CO4.O56 |
CHEMBL4945745 | O=S(=O)(CC1CCCC1)NCC1(CO)CCOCC1 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][Branch1][Ring1][C][O][C][C][O][C][C][Ring1][Branch2] | C156CCOCC1.O=S3(=O)C4.C14CCCC1.N23.C25.C6O |
CHEMBL4945746 | NC(=NOCCN1CC2CCC(C1)O2)c1ccc(N2CCCCC2)nc1 | [N][C][=Branch2][Ring1][Ring1][=N][O][C][C][N][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][N] | NC(=NO3)c1ccc5nc1.N14CC2CCC(C1)O2.N15CCCCC1.C3C4 |
CHEMBL4945747 | CC(c1nccs1)N(C)C(=O)CC1(c2cccc(F)c2)CC(=O)N(CCN(C)C)C1=O | [C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][Ring2][Ring1][C][=O] | C189CC(=O)N6C1=O.c19cccc(F)c1.c17nccs1.C3(=O)C8.CC47.N34C.C6C5.N5(C)C |
CHEMBL4945748 | O=C(NCCc1ccccc1)C(=O)NCC1(O)CCOCC1 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1] | C16(O)CCOCC1.c17ccccc1.O=C2C3=O.C4C7.N24.N35.C56 |
CHEMBL4945749 | O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)N1CCc2ccccc21 | [O][=C][Branch2][Ring1][#C][C@H1][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.C15CCCN4C1.c16ccc(Cl)cc1.S4(=O)(=O)C6.O=C35 |
CHEMBL4945750 | CN(CCC1CCOCC1)c1nnc(-c2ccccn2)s1 | [C][N][Branch1][O][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][O] | C15CCOCC1.c14nnc6s1.c16ccccn1.CN34.C3C5 |
CHEMBL4945751 | C[C@]1(CO)CCCN1C(=O)NCCc1csc(-c2ccccc2)n1 | [C][C@][Branch1][Ring1][C][O][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | CC16CCCN13.c17csc8n1.c18ccccc1.C34=O.C5C7.C6O.N45 |
CHEMBL4945752 | Cn1ccnc1[C@@H](NC(=O)COc1ccc(Cl)cc1Cl)C1CC1 | [C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1] | c14ccc(Cl)cc1Cl.Cn1ccnc16.C2(=O)C3.C567.C17CC1.N25.O34 |
CHEMBL1368053 | O=C(c1ccccc1F)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][C][Ring2][Ring1][=Branch2] | S5(=O)(=O)c1ccc(S6(=O)=O)cc1.c17ccccc1F.N14CCN5CC1.N16CCCCCC1.O=C47 |
CHEMBL4944912 | Cn1cccc1CN1CCC([C@](C)(O)C(F)(F)F)CC1 | [C][N][C][=C][C][=C][Ring1][Branch1][C][N][C][C][C][Branch1][S][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N] | N12CCC4CC1.C4(C)(O)C(F)(F)F.Cn1cccc13.C23 |
CHEMBL4944913 | CO[C@H]1CS(=O)(=O)C[C@@H]1NC1Cc2ccccc2C1 | [C][O][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | C15Cc2ccccc2C1.C13CS(=O)(=O)CC14.CO3.N45 |
CHEMBL4944915 | c1cc(-c2nccn2CCN2CCCCC2)cc(-n2cccn2)c1 | [C][=C][C][Branch2][Ring1][C][C][=N][C][=C][N][Ring1][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][Branch2] | c1cc5cc6c1.c16nccn14.N13CCCCC1.n15cccn1.C4C3 |
CHEMBL4944916 | CCc1cc(C(=O)NC[C@H](C)C(=O)O)oc1CC | [C][C][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][O][C][=Ring1][=C][C][C] | c16cc4oc15.C3C(C)C(=O)O.C24=O.CC6.N23.C5C |
CHEMBL1369878 | CCC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2)CC1 | [C][C][C][Branch1][#C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N13CCN4CC1.c15nnnn16.c14ccccc1.C16CCCC1.CCC35 |
CHEMBL1369879 | c1ccc(-c2csc3ncnc(NCc4ccccn4)c23)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][S][C][=N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | c18csc2ncnc6c12.c1ccc8cc1.c17ccccn1.N56.C57 |
CHEMBL1369880 | Cn1ccccc1=Nc1cccc[n+]1C | [C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=N+1][Ring1][=Branch1][C] | Cn1ccccc1=Nc1cccc[n+]1C |
CHEMBL1369881 | CCOC(=O)c1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N][C][=C][Ring2][Ring1][Ring1] | c15nc7nc8n1.c19ccc6cc1.C39=O.N7(C)C.N8(C)C.CC4.O34.O56 |
CHEMBL4944927 | CC(O)CC1CCCN1C(=O)Cc1nc(C(F)(F)F)cs1 | [C][C][Branch1][C][O][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2] | C13CCCN12.c14nc5cs1.CC(O)C3.C2(=O)C4.C5(F)(F)F |
CHEMBL4944928 | Cc1ccc(-c2cccc(C(=O)N3CCC[C@H](c4cc(O)ncn4)C3)c2)nn1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][N][C][=C][C][Branch1][C][O][=N][C][=N][Ring1][#Branch1][C][Ring1][=N][=C][Ring2][Ring1][Branch1][N][=N][Ring2][Ring1][O] | Cc1ccc8nn1.c18cccc6c1.N15CCCC7C1.c17cc(O)ncn1.C56=O |
CHEMBL1369882 | CC(=O)N1CC=CC1(C)C(=O)O | [C][C][=Branch1][C][=O][N][C][C][=C][C][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][O] | N12CC=CC13C.CC2=O.C3(=O)O |
CHEMBL1369884 | COc1ccc(N(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] | S6(=O)(=O)c1ccccc1.c14ccc7cc1.N13CCN(C)CC1.C5C3=O.N567.CO4 |
CHEMBL1369911 | COc1cccc(-c2cc(C(F)(F)F)nc(NCc3ccco3)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][P][=C][Ring2][Ring1][#Branch1] | c19cc7nc6n1.c14cccc9c1.c18ccco1.C7(F)(F)F.CO4.N56.C58 |
CHEMBL4944945 | O=C1[C@@H](N2CCOCC2)CCCN1Cc1cccc(Cl)c1 | [O][=C][C@@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | O=C1C3CCCN14.c15cccc(Cl)c1.N13CCOCC1.C45 |
CHEMBL1371988 | O=S(=O)(NCCc1ccccc1F)c1cccc(S(=O)(=O)N2CCOCC2)c1 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C] | O=S4(=O)c1cccc(S5(=O)=O)c1.c16ccccc1F.N15CCOCC1.C3C6.N34 |
CHEMBL1371989 | Cc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1C | [C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#C][C][=C][Ring2][Ring1][#Branch2][C] | Cc1ccc6cc1C.c18nc7cc9n1.c19ccco1.C4(=O)C5.C7(F)(F)F.N46.S58 |
CHEMBL1371990 | O=C(c1cnccn1)N(Cc1ccco1)C1(C(=O)NC2CCCC2)CCCCC1 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][=C] | C169CCCCC1.c18cnccn1.c1%10ccco1.C17CCCC1.O=C38.N356.C49=O.C5%10.N47 |
CHEMBL4944961 | CC(=O)N1c2ccccc2[C@@H](C)CC12CCCCC2 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][C][Ring1][O][C][C][C][C][C][Ring1][=Branch1] | N13c2ccccc2C(C)CC12CCCCC2.CC3=O |
CHEMBL4944963 | CC(=O)C[n+]1ccc2ccccc2c1Cc1ccccc1 | [C][C][=Branch1][C][=O][C][N+1][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(=O)C[n+]1ccc2ccccc2c13.c14ccccc1.C34 |
CHEMBL1371991 | COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)cc1C | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][S][C] | c16ccc(S9(=O)=O)cc1C.c1%11c[nH]c2ccccc12.N19CCOC1%10.C4(=O)C5=O.C8C%11.CO6.C7%10.N47.N58 |
CHEMBL1371992 | Cc1ccc2nc(NC(=O)CSCC(=O)Nc3cc(C)on3)sc2c1 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][S][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2nc8sc2c1.c19cc(C)on1.C4(=O)C6.C7C5=O.N48.S67.N59 |
CHEMBL1371993 | Cc1ccc(-c2cc[n+](Cc3ccccc3)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=N+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c15cc[n+](C4)cc1.Cc1ccc5cc1.c14ccccc1 |
CHEMBL1371994 | CC(CCc1ccccc1)NC(=O)Cn1cccc1C(=O)c1ccccc1 | [C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.n16cccc14.c15ccccc1.CC3CC7.C2(=O)C6.C45=O.N23 |
CHEMBL4944982 | Nc1ncc(Cl)cc1S(=O)(=O)Nc1ccn(CC(F)F)n1 | [N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][N][=Ring1][=Branch2] | Nc1ncc(Cl)cc1S2(=O)=O.c13ccn4n1.C4C(F)F.N23 |
CHEMBL1366074 | CCOc1cc2[nH]c(=S)n(C3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OCC | [C][C][O][C][=C][C][NH1][C][=Branch1][C][=S][N][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][O][C][C] | c17cc2[nH]c(=S)n%11c(=O)c2cc18.C1%11CCN9CC1.c1%10ccccc1.CC5.O57.C9%10.O68.C6C |
CHEMBL1366075 | CC(=O)Nc1ccc(C(=O)NCC(=O)OCc2c(F)cccc2Cl)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][=Branch1] | c1%10c(F)cccc1Cl.c18ccc9cc1.C7C3=O.CC4=O.C59=O.N48.N57.O36.C6%10 |
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