ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4943427 | Cc1oc(-c2ccccc2Cl)nc1Cn1ncc2cccnc21 | [C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][=Ring1][N][C][N][N][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2] | n13ncc2cccnc21.Cc1oc5nc14.c15ccccc1Cl.C34 |
CHEMBL4943428 | CN1CCN(Cc2cnc(-c3ccccc3)s2)C[C@@H]1CCO | [C][N][C][C][N][Branch2][Ring1][Ring1][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][C@@H1][Ring2][Ring1][C][C][C][O] | CN1CCN4CC15.c16cnc7s1.c17ccccc1.C5CO.C46 |
CHEMBL4943429 | COc1cc(OC)cc(C(=O)N2CCN(Cc3cc(C)no3)CC2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch1] | c15cc6cc8c1.N14CCN7CC1.c19cc(C)no1.C48=O.CO5.O6C.C79 |
CHEMBL4943430 | Cn1cc(CCC(=O)NCc2ccc3c(c2)nc(C2CC2)n3C)cn1 | [C][N][C][=C][Branch2][Ring1][S][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][C][=N][Ring2][Ring1][Branch2] | c17ccc2c(c1)nc8n2C.Cn1cc6cn1.C6CC4=O.C18CC1.N45.C57 |
CHEMBL4943431 | Cc1cnc(C)c(N2CCC(c3nccn3Cc3cccnc3)CC2)n1 | [C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][N][N][C][C][C][Branch1][P][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2] | Cc1cnc(C)c4n1.N14CCC7CC1.c17nccn15.c16cccnc1.C56 |
CHEMBL4943432 | Fc1ccc(OCc2nc(-c3nnn4c3CO[C@H](c3ccccc3Cl)C4)no2)cc1 | [F][C][=C][C][=C][Branch2][Ring2][=Branch1][O][C][C][=N][C][Branch2][Ring1][=Branch2][C][N][=N][N][C][=Ring1][Branch1][C][O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=N][=N][O][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N] | c19nnn2c1COC8C2.Fc1ccc6cc1.c18ccccc1Cl.c17nc9no1.O56.C57 |
CHEMBL1369967 | CC1(C)CC(=O)c2c(oc3cc(O)c(O)cc23)C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][O][Ring1][Branch2][C][Ring1][P] | CC1(C)CC(=O)c2c(oc3cc(O)c(O)cc23)C1 |
CHEMBL1369968 | CN=C(S)Nc1ccc(C(N)=O)cc1 | [C][N][=C][Branch1][C][S][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c12ccc3cc1.CN=C(S)N2.C3(N)=O |
CHEMBL1369970 | CCOC(=O)c1cccc(NC(=O)c2cc(CN3CCOCC3)on2)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][O][N][=Ring1][N][=C][Ring2][Ring1][Branch1] | c1%10cccc8c1.c19cc%11on1.N17CCOCC1.C4%10=O.C59=O.CC6.O46.N58.C7%11 |
CHEMBL1370011 | CC(C)C(NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2[nH]1 | [C][C][Branch1][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16ccc(S5(=O)=O)cc1.c17nc2ccccc2[nH]1.N15CCOCC1.CC(C)C47.C36=O.N34 |
CHEMBL4943512 | C/C(=C\c1ccccc1)C(=O)N1CCCc2ccccc21 | [C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.C=4c1ccccc1.CC=4C3=O |
CHEMBL1370013 | Cc1ccc(CNC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2] | S7(=O)(=O)c1cccc2nsnc12.Cc1ccc8cc1.C4(=O)CC6.C58.N45.N67 |
CHEMBL1370014 | CCCNS(=O)(=O)c1ccc(CCC(=O)NCC2CCCO2)cc1 | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P] | S6(=O)(=O)c1ccc8cc1.C8CC3=O.C17CCCO1.CCC4.N46.N35.C57 |
CHEMBL1370015 | CCCc1cc(C(=O)N2CCN(c3ccccc3C)CC2)cs1 | [C][C][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][=C][S][Ring2][Ring1][Ring2] | N14CCN5CC1.c15ccccc1C.c17cc6cs1.CCC7.C46=O |
CHEMBL1370016 | Cc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1S(=O)(=O)NCc1ccccc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccc7cc1S5(=O)=O.c16ccccc18.c19ccccc1.C37=O.C8(=O)O.N36.N45.C49 |
CHEMBL4943591 | NS(=O)(=O)C1CCN(C(=O)C2C3CCCC32)C1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch1][C][Ring1][=N] | NS(=O)(=O)C1CCN4C1.C15C2CCCC12.C45=O |
CHEMBL4943592 | CC(C)(C)C[C@H]1CCN(C(=O)NCc2ccc(=O)[nH]n2)C1(C)C | [C][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1][C][Ring1][S][Branch1][C][C][C] | C17CCN3C1(C)C.c16ccc(=O)[nH]n1.CC(C)(C)C7.C34=O.N45.C56 |
CHEMBL4943593 | CCc1ccc(-c2cc(C(=O)NCc3nnn[nH]3)[nH]n2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=N][N][=N][NH1][Ring1][Branch1][NH1][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c18ccc9cc1.c19cc6[nH]n1.c17nnn[nH]1.C46=O.CC8.N45.C57 |
CHEMBL4943594 | COC[C@H](NC(=O)Nc1cc(N2CCCC2=O)ccc1C)c1ccnn1C | [C][O][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][C][C][=C][C][=N][N][Ring1][Branch1][C] | c17cc9ccc1C.N19CCCC1=O.c18ccnn1C.C5C68.C34=O.CO5.N36.N47 |
CHEMBL4943595 | c1ccc(-c2ncn(CCc3c[nH]cn3)c2[C@H]2CCOC2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][=C][N][Branch1][#Branch2][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][=Ring1][N][C@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] | c17ncn4c16.c1ccc7cc1.c15c[nH]cn1.C16CCOC1.C4C5 |
CHEMBL4943596 | CCC(C)(C)NC(=O)CN1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | N15CCCC16.c16nc7n[nH]1.c17ccccc1.CCC4(C)C.C3(=O)C5.N34 |
CHEMBL4943597 | COc1cccc(Cn2ncnc2-c2cc(C)nc(C)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][N][=C][N][=C][Ring1][Branch1][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c16cc(C)nc(C)n1.c13cccc5c1.n14ncnc16.CO3.C45 |
CHEMBL1364118 | O=C1C=C(NCc2ccc(Cl)cc2)CC(c2ccco2)C1 | [O][=C][C][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Ring2] | O=C1C=C(N3)CC5C1.c14ccc(Cl)cc1.c15ccco1.C34 |
CHEMBL1364119 | CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C | [C][C][Branch1][C][C][C][C@H1][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | CC(C)CC%10C5=O.c1%12[nH]cnc13.C%11(C4)C2=O.c14ccccc1.C8(C)(C)C.C9(C)(C)C.C6%12=O.C73=O.N6%10.N7%11.O28.O59 |
CHEMBL1364120 | CCOc1ccc(NC(O)=C2C(=O)NC(=O)NC2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][Branch1][C][O][=C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][C] | N5C(O)=C1C(=O)NC(=O)NC1=O.c14ccc5cc1.CC3.O34 |
CHEMBL1364249 | Cc1cccc(N(C(=O)Nc2ccccc2)C2=NCC(C)S2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | N35C1=NCC(C)S1.Cc1cccc5c1.c16ccccc1.C34=O.N46 |
CHEMBL4943669 | COc1nc(N2[C@@H]3CC[C@H]2C[C@@H](OC)C3)ncc1F | [C][O][C][=N][C][Branch1][P][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][=N][C][=C][Ring1][S][F] | N16C2CCC1CC5C2.c14nc6ncc1F.CO4.O5C |
CHEMBL1364251 | CC(C)NC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][O][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | n17c8cc2c1CCCCC2.c16ccc7cc1.c18ccccc1.CC5C.C46=O.N45 |
CHEMBL1366213 | COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][S][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch2][Ring1][#Branch2][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][O][C][=C][Ring2][Ring1][P] | c15cc%11nc%13n1.c1%12ccc7c8c1.c16ccc5cc1.C%11(F)(F)F.C%10C4=O.C9C%12.CO6.S%10%13.N49.O7C.O8C |
CHEMBL1366214 | CCOC(=O)c1cc2cc(OC)ccc2[nH]1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][NH1][Ring1][O] | c16cc2cc5ccc2[nH]1.C36=O.CC4.O34.O5C |
CHEMBL4943730 | Cc1nnnn1CCOc1cc(F)cc(Br)c1 | [C][C][=N][N][=N][N][Ring1][Branch1][C][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2] | c13cc(F)cc(Br)c1.Cc1nnnn14.C4C2.O23 |
CHEMBL4943731 | CCCc1nc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)c2c(C)nn(-c3ccccc3)c2n1 | [C][C][C][C][=N][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S][=C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][S] | c18nc6c2c(C)nn9c2n1.N16CCN4CC1.c17cccc(F)c1.c19ccccc1.CCC8.C45=O.N57 |
CHEMBL1366215 | O=C(O)CC12CC3CC(C1)CC(n1ncc(NCC4CCCO4)c(Cl)c1=O)(C3)C2 | [O][=C][Branch1][C][O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch2][Ring1][Branch2][N][N][=C][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=C][Branch1][C][Cl][C][Ring1][=C][=O][Branch1][Branch1][C][Ring2][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] | C128CC3CC(C1)CC9(C3)C2.n19ncc6c(Cl)c1=O.C17CCCO1.O=C(O)C8.N56.C57 |
CHEMBL1366216 | Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1cc(Cl)ccc1C#N | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][#N] | c17cc(Cl)ccc1C#N.Cc1cccc(C)c16.C2(=O)C4.C5C3=O.N45C.N26.N37 |
CHEMBL1366217 | COc1ccc(CN2CCN(c3ncnc4sc5c(c34)CC(C)CC5)CC2)cc1F | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O][F] | c18ncnc2sc3c(c12)CC(C)CC3.c16ccc9cc1F.N17CCN8CC1.CO6.C79 |
CHEMBL1366342 | C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C | [C][C@H1][Branch2][Branch1][Branch1][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C... | C4(CCCC5)C8=O.c16[nH]cnc17.CC3C9=O.C%13(C)(C)C.C%14(C)(C)C.C%15(C)(C)C.C%106=O.C%117=O.C2%12=O.N%103.N%114.N%125.O2%13.O8%14.O9%15 |
CHEMBL4943812 | CCCN(CCC)C(=O)Nc1ccc(Cl)c(C#N)c1 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2] | c16ccc(Cl)c(C#N)c1.CCC4.N245.C5CC.C23=O.N36 |
CHEMBL4943813 | CC(C)c1nc(CCNC(=O)CCCc2ccc(F)cc2)no1 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][Ring2] | c17ccc(F)cc1.c15nc6no1.C3(=O)CCC7.CC5C.C6C4.N34 |
CHEMBL4943814 | O=C(Oc1ccc(Cl)cc1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | [O][=C][Branch2][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c16ccc(S5(=O)=O)cc1.c14ccc(Cl)cc17.c18ccccc1.N15CCOCC1.O=C36.O34.C78 |
CHEMBL4943816 | COCCN1C(=O)N[C@@](Cc2ccc(F)cc2)(C2CCN(Cc3cc(C)cc(C)c3)CC2)C1=O | [C][O][C][C][N][C][=Branch1][C][=O][N][C@@][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][#C][C][Ring2][Ring1][=N][=O] | N16C(=O)NC7%10C1=O.c19cc(C)cc(C)c1.c18ccc(F)cc1.C1%10CCN5CC1.C4C6.CO4.C78.C59 |
CHEMBL4943817 | CO[C@@H](C(=O)N(C)c1ncccc1F)c1ccccc1 | [C][O][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ncccc1F.c15ccccc1.C35C2=O.N24C.CO3 |
CHEMBL4943818 | CN=C(NCc1cccc(OC)c1OC1CCCC1)NC[C@H](C)C#N | [C][N][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][C][C][C][Ring1][Branch1][N][C][C@H1][Branch1][C][C][C][#N] | c17cccc3c14.CN=C(N5)N6.C12CCCC1.C6C(C)C#N.C57.O3C.O24 |
CHEMBL4943819 | CCN1CN(C(=O)C2(C)CC3CC3C2)CC1=O | [C][C][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][Ring1][#Branch1][C][C][Ring1][=C][=O] | N16CN4CC1=O.C15(C)CC2CC2C1.C45=O.CC6 |
CHEMBL4943820 | Cc1ccc(-c2nc(CNS(=O)(=O)c3ccc(F)cc3)no2)o1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring1][P][O][Ring2][Ring1][=Branch1] | S5(=O)(=O)c1ccc(F)cc1.Cc1ccc7o1.c17nc6no1.C46.N45 |
CHEMBL1368203 | O=C/C=C/c1c(-c2ccccc2)cc2oc3ccccc3cc1-2 | [O][=C][/C][=C][/C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch2] | C=4c1c5cc2oc3ccccc3cc1-2.c15ccccc1.O=CC=4 |
CHEMBL1368205 | CCOCCCN=C(S)N1C2CCC1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2 | [C][C][O][C][C][C][N][=C][Branch1][C][S][N][C][C][C][C][Ring1][Branch1][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][Ring2][Ring1][Branch1] | C8CCN=C(S)N1C2CCC1CC9C2.C12%10CC3CC(CC(C3)C1)C2.C56=O.CC7.O78.N59.N6%10 |
CHEMBL1368206 | Cc1ccc(-c2ccccc2)n1-c1ccc(C(=O)O)cc1 | [C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | Cc1ccc5n14.c14ccc3cc1.c15ccccc1.C3(=O)O |
CHEMBL4943892 | O=C(c1ccccc1F)N1CCC[C@H](CN2CCCC2)CC1 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N] | N13CCCC6CC1.c15ccccc1F.N14CCCC1.O=C35.C46 |
CHEMBL4943893 | CCn1c(-c2ncccn2)nnc1N1CCC(OC(C)C)CC1 | [C][C][N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][Ring1][#Branch2] | n16c5nnc17.N15CCC4CC1.c17ncccn1.C3(C)C.CC6.O34 |
CHEMBL4943894 | COc1cccc(CN2CC3(CCN(C(=O)c4cncn4C)CC3)CC2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][N][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][=C][C][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][#Branch2] | N18CC2(CCN5CC2)CC1=O.c16cccc9c1.c17cncn1C.C57=O.CO6.C89 |
CHEMBL4943895 | Cc1ccc(Cl)c(C(=O)N2CCc3[nH]c(-c4ccccc4)nc3C2)c1 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][Ring1][#C][=C][Ring2][Ring1][Branch2] | N15CCc2[nH]c7nc2C1.Cc1ccc(Cl)c6c1.c17ccccc1.C56=O |
CHEMBL4943896 | CC(C)c1noc(CN(C)C(=O)CCS(C)(=O)=O)n1 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring1][S] | C2(=O)CCS(C)(=O)=O.c14noc5n1.CC4C.N23C.C35 |
CHEMBL1368207 | O=C(OCc1ccc(F)cc1Cl)c1ccccn1 | [O][=C][Branch1][#C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccc(F)cc1Cl.c14ccccn1.O=C24.O23.C35 |
CHEMBL1368333 | CCc1cc(C(N)=O)c(NC(=O)c2ccc(OC)cc2)s1 | [C][C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][Ring2][Ring1][Ring1] | c18cc6c5s1.c17ccc4cc1.C6(N)=O.C37=O.CC8.N35.O4C |
CHEMBL1368334 | Cc1ccc(NC(=O)CCC(=O)N2Cc3ccccc3Oc3ncccc32)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][=N] | N15Cc2ccccc2Oc2ncccc21.Cc1ccc6c(C)c1.C4(=O)CCC5=O.N46 |
CHEMBL4944383 | CCC1CC(c2nc(-c3ccc4oc(=O)[nH]c4c3)no2)CCO1 | [C][C][C][C][C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][=C][C][=C][O][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][O][Ring1][#C][C][C][O][Ring2][Ring1][Branch1] | c17ccc2oc(=O)[nH]c2c1.C15CC6CCO1.c16nc7no1.CC5 |
CHEMBL4944384 | Cn1cc(CNC(=O)[C@@H]2CCCN(CC(F)(F)F)C2=O)nn1 | [C][N][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=O][N][=N][Ring2][Ring1][Branch1] | C15CCCN6C1=O.Cn1cc7nn1.C6C(F)(F)F.C35=O.C47.N34 |
CHEMBL4944385 | Cc1cc(-c2csc(NC(=O)Cc3c(F)c(F)c(F)c(F)c3F)n2)c(C)s1 | [C][C][=C][C][Branch2][Ring2][#Branch1][C][=C][S][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][=N][Ring2][Ring1][Ring2][=C][Branch1][C][C][S][Ring2][Ring1][#Branch2] | c16c(F)c(F)c(F)c(F)c1F.Cc1cc7c(C)s1.c17csc5n1.C4(=O)C6.N45 |
CHEMBL1370076 | O=C(CSC1=NC(=O)C(Cc2ccccc2)C(=O)N1)Nc1ncc(Br)cc1Br | [O][=C][Branch2][Ring1][N][C][S][C][=N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br] | S4C1=NC(=O)C6C(=O)N1.c15ncc(Br)cc1Br.c17ccccc1.O=C3C4.C67.N35 |
CHEMBL1370077 | CCCCNc1nc2ccccc2c2nc(-c3ccccc3)nn12 | [C][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring1][Ring1][O] | c15nc2ccccc2c2nc6nn12.c16ccccc1.CCCC4.N45 |
CHEMBL1370078 | CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccsc2c1=O | [C][C][C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Ring2][=O] | n16c7nc2ccsc2c1=O.c15cc(C)on1.CCCC6.C4C3=O.S47.N35 |
CHEMBL1370079 | COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring1][P][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N] | N18CCc2ccccc2C1.c16ccc9c7c1.c1%10ccc%11cc1.C5%10=O.CO6.N59.C8%11.O7C |
CHEMBL4944444 | COC(=O)C1CN(c2nc3ccccc3s2)C[C@@H](C)O1 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C@@H1][Branch1][C][C][O][Ring1][S] | c15nc2ccccc2s1.C16CN5CC(C)O1.C46=O.CO4 |
CHEMBL4944445 | Cc1cc(C)n(-c2ccc(CCNS(=O)(=O)[C@H]3CCOC3)cc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][P][N][=Ring2][Ring1][#Branch1] | S5(=O)(=O)C1CCOC1.Cc1cc(C)n7n1.c17ccc6cc1.C6C4.N45 |
CHEMBL4944446 | CCCC(=O)N1CCCN(S(=O)(=O)Cc2ccccc2)CC1 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | N13CCCN4CC1.c15ccccc1.CCCC3=O.S4(=O)(=O)C5 |
CHEMBL4944447 | CN(C(=O)OC(C)(C)C)c1ccc2ccccc2n1 | [C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c16ccc2ccccc2n1.C5(C)(C)C.CN46.C34=O.O35 |
CHEMBL1370080 | COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(C(F)(F)F)cc1 | [C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | C15CC2CCC(O)CC2N14.c16ccc7cc1.C7(F)(F)F.C35=O.CO3.C46 |
CHEMBL1370081 | CC1(C)CC(=O)c2cc(OCC(=O)N3CCCCCC3)ccc2O1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][P][O][Ring2][Ring1][#Branch1] | CC1(C)CC(=O)c2cc6ccc2O1.N14CCCCCC1.C5C4=O.O56 |
CHEMBL1370082 | Cn1nc(C(F)(F)F)c(-c2cccc(C(F)(F)F)c2)c1NC(=O)CSCC(=O)O | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][O] | Cn1nc7c9c16.c19cccc8c1.C7(F)(F)F.C8(F)(F)F.C3(=O)C4.C5C(=O)O.N36.S45 |
CHEMBL1370083 | CC(C)c1ccc(C(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c16ccc5cc1.c17n[nH]c8n1.c18ccncc1.C5(=O)C4.CC6C.S47 |
CHEMBL4945027 | Cn1ncc2c1CC(C(=O)NC1CCOC(C3CC3)C1)CC2 | [C][N][N][=C][C][=C][Ring1][Branch1][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][C][Ring2][Ring1][C] | Cn1ncc2c1CC6CC2.C15CCOC7C1.C46=O.C17CC1.N45 |
CHEMBL4945029 | C[C@H](NCCc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1 | [C][C@H1][Branch2][Ring1][Ring1][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1] | c16ccc2c(c1)OCO2.c15ccc(=O)[nH]n1.CC35.C4C6.N34 |
CHEMBL4945030 | CCn1c(COC(=O)CNC(=O)c2ccccc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 | [C][C][N][C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][Ring2][Ring1][#C] | n1%10c%11nc2cc(S8(=O)=O)ccc21.c19ccccc16.C3(=O)C7.C49=O.N8(C)C.CC%10.C5%11.O35.N47.O6C |
CHEMBL4945031 | Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)on1 | [C][C][C][=C][Branch2][Ring2][#Branch2][C][=C][Branch1][C][C][S][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][O][N][=Ring2][Ring1][N] | c16c(C)sc(C)c1S4(=O)=O.N14CCN5CC1.c15ccc(Cl)cc1.Cc1cc6on1 |
CHEMBL4945032 | Cc1ccc(OCCN)c(C(=O)NC[C@H]2CN(S(C)(=O)=O)CCO2)c1 | [C][C][=C][C][=C][Branch1][Branch1][O][C][C][N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][#Branch2][=C][Ring2][Ring1][Branch2] | Cc1ccc5c8c1.C19CN7CCO1.S7(C)(=O)=O.C4CN.C38=O.O45.N36.C69 |
CHEMBL4945033 | C=CCN1C[C@@H](C(=O)NCc2cccnc2Oc2ccccc2)CC1=O | [C][=C][C][N][C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][=O] | N18CC7CC1=O.c19cccnc14.c15ccccc1.C=CC8.C37=O.N36.C69.O45 |
CHEMBL4945034 | O=S1(=O)NC(CN2CCOc3cc(F)ccc32)=Nc2ccccc21 | [O][=S][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][N][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | O=S1(=O)NC(C4)=Nc2ccccc21.N14CCOc2cc(F)ccc21 |
CHEMBL4945035 | NC(=O)[C@H]1CCN(Cc2c(-c3ccccc3)nc3sccn23)C1 | [N][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][Branch2][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][S][C][=C][N][Ring1][=C][Ring1][Branch1][C][Ring2][Ring1][Ring2] | c16c7nc2sccn12.C15CCN4C1.c17ccccc1.NC5=O.C46 |
CHEMBL4945036 | Cc1cccc(N2C(=O)N(CC(=O)OC(C)C)S(=O)(=O)c3cccnc32)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2] | Cc1cccc(N2C(=O)N6S(=O)(=O)c3cccnc32)c1.C6C4=O.C5(C)C.O45 |
CHEMBL4945037 | N#Cc1ccsc1NC(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1 | [N][#C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][=C][Ring1][#C] | N14CCS(=O)(=O)CC1.N#Cc1ccsc15.c16cccc7c1.C36=O.N35.C47 |
CHEMBL4945038 | CN1CCCCCCN(C(=O)c2ccoc2)[C@H]2CCC[C@H]2C1=O | [C][N][C][C][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C@H1][C][C][C][C@H1][Ring1][Branch1][C][Ring2][Ring1][Branch1][=O] | CN1CCCCCCN3C2CCCC2C1=O.c14ccoc1.C34=O |
CHEMBL4945039 | CCCCN(CC(F)(F)F)C(=O)Nc1cn[nH]c1 | [C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1] | C5C(F)(F)F.c16cn[nH]c1.CCCC4.N245.C23=O.N36 |
CHEMBL1364130 | CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(C)o2)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][O][C][C] | c17ccc%10cc18.c1%11ccc(C)o1.C3(=O)C9.N49C.C4%11=O.CC5.O57.N3%10.O68.C6C |
CHEMBL1364131 | Fc1cccc(Nc2ncnc3sc4c(c23)CCC4)c1 | [F][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c15ncnc2sc3c(c12)CCC3.Fc1cccc6c1.N56 |
CHEMBL1364259 | Cc1cc(C)cc(N(CC(=O)NC2CCCC2)C(=O)CNC(=O)c2ccco2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][N] | Cc1cc8cc(C)c1.C19CCCC1.c1%10ccco1.C6C3=O.C4(=O)C7.N468.C5%10=O.N39.N57 |
CHEMBL4945050 | Nc1ccccc1-c1nc(C2CCCCCC2)no1 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][=N][O][Ring1][N] | Nc1ccccc14.C13CCCCCC1.c14nc3no1 |
CHEMBL4945051 | CC(C)[C@H](CNC(=O)c1ccc2c(c1)CCCC2)N1CCN(C)CC1 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | c16ccc2c(c1)CCCC2.N14CCN(C)CC1.CC(C)C4C5.C36=O.N35 |
CHEMBL4945052 | CCOc1ccc(C2(O)C(C)[N+]3=C(CCC3)N2c2ccc(OC)cc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][C][O][C][Branch1][C][C][N+1][=C][Branch1][=Branch1][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch2] | C18(O)C(C)[N+]2=C(CCC2)N17.c15ccc8cc1.c17ccc6cc1.CC4.O45.O6C |
CHEMBL4945053 | NC(=O)C(c1ccccc1)N1CCCCC1Cn1cccn1 | [N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | N12CCCCC14.c15ccccc1.NC(=O)C25.n13cccn1.C34 |
CHEMBL1364262 | C=CCOC(=O)c1ccc(-n2cncn2)nc1 | [C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c15ccc6nc1.n16cncn1.C=CC4.C35=O.O34 |
CHEMBL1364263 | CCC1Oc2ccccc2N(CC(=O)NCCCN2CCC(C)CC2)C1=O | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Branch2][=O] | C16Oc2ccccc2N(CC3=O)C1=O.N15CCC(C)CC1.C4CC5.CC6.N34 |
CHEMBL4945074 | CC(C)c1noc(CN(C)C[C@@H]2CCCN3CCCC[C@H]23)n1 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][C@@H1][C][C][C][N][C][C][C][C][C@H1][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | C18CCCN2CCCCC12.c16noc7n1.CC6C.N45C.C47.C58 |
CHEMBL4945075 | Cc1nc(N2C[C@H]3CCC[C@@H](C3)C2)c2ccccc2n1 | [C][C][=N][C][Branch1][S][N][C][C@H1][C][C][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1nc4c2ccccc2n1.N14CC2CCCC(C2)C1 |
CHEMBL1366222 | CC(C)Oc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] | c18cc(S7(=O)=O)ccc19.c16ccc%10cc1.N17CCOCC1.N19CCOCC1.CC5C.C4%10=O.O56.N48 |
CHEMBL1366223 | Cn1cc(C(O)c2ccccc2)[n+](C)c1 | [C][N][C][=C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][Branch1][C][C][=C][Ring1][=C] | Cn1cc3[n+](C)c1.c14ccccc1.C34O |
CHEMBL1366224 | Cc1nc2oc3ccc(Cl)cc3c(=O)c2cc1C(=O)O | [C][C][=N][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][=C][Ring1][S][C][=Branch1][C][=O][O] | Cc1nc2oc3ccc(Cl)cc3c(=O)c2cc14.C4(=O)O |
CHEMBL1366351 | COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][O] | c17ccc(S9(=O)=O)cc1.c16ccc%10cc1.N19CCCC1.C4(=O)C5.C%10C8.CO6.N48.O57 |
CHEMBL1366352 | CCOc1ncccc1C(=O)OCC(=O)c1cccs1 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c15ncccc17.c16cccs1.C4C6=O.C27=O.CC3.O35.O24 |
CHEMBL1366353 | COCCC(=O)N1CCC(Oc2ccc(C(=O)N3CCCC(COC)C3)cc2)CC1 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring2][C][O][C][C][Ring1][=Branch2][C][=C][Ring1][P][C][C][Ring2][Ring1][Branch2] | N14CCC8CC1.c19ccc%10cc1.N15CCCC%11C1.C6CC4=O.C5%10=O.CO6.O89.C7%11.O7C |
CHEMBL4945114 | CC(NCC(=O)NC(=O)NC1CC1)C(C)c1ccccc1 | [C][C][Branch2][Ring1][C][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.CC5C8C.C6C2=O.C34=O.C17CC1.N56.N23.N47 |
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