ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1369150 | CCOC(=O)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12 | [C][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c17cn(C4=O)c2ccccc12.C3(=O)C7.C6(C)(C)C.CC5.O35.O46 |
CHEMBL4941377 | COc1nccnc1N(C)Cc1ccc(CN(C)C)cc1 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][N][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c12nccnc15.c16ccc7cc1.N35C.N4(C)C.CO2.C36.C47 |
CHEMBL4941378 | CNC(=O)[C@H]1CCN(Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)C1 | [C][N][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][=C][C][C][=C][S][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][C][Ring2][Ring1][Branch1] | c19ccc8cc1.C16CCN5C1.c17csc9n1.C8(F)(F)F.C46=O.CN4.C57 |
CHEMBL4941379 | CC(C)c1ccc2cc(C(=O)N3CCN4C(=O)CN(C)C(=O)[C@@H]4C3)[nH]c2c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch2][C][Ring1][=N][NH1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | N15CCN2C(=O)CN(C)C(=O)C2C1.c17ccc2cc6[nH]c2c1.CC7C.C56=O |
CHEMBL4941380 | CC(C)=CCN1C[C@@H]2CC[C@H]1CN(C(=O)c1ccc(N3CCCC3=O)cc1)C2 | [C][C][Branch1][C][C][=C][C][N][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][Ring2][Ring1][Branch1] | N15CC2CCC1CN4C2.c16ccc8cc1.N18CCCC1=O.CC=7C.C=7C5.C46=O |
CHEMBL4941381 | CC(C)(C)OC(=O)[C@]1(C)CCCN1CCN1C(=O)CNC1=O | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][Ring1][=Branch1][=O] | C15(C)CCCN14.N16C(=O)CNC1=O.CC3(C)C.C25=O.C4C6.O23 |
CHEMBL4941382 | CC(CN1C(=O)c2cc(-c3ccco3)nn2CC1(C)C(=O)NC1CCCCCC1)c1ccccc1 | [C][C][Branch2][Ring2][N][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][C][C][Ring1][#C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N17C(=O)c2cc9nn2CC16C.C15CCCCCC1.c18ccccc1.c19ccco1.CC8C7.C46=O.N45 |
CHEMBL4941383 | CCC[C@H]1CN(Cc2cnc(N3CCCC3)s2)C[C@@H]1NS(C)(=O)=O | [C][C][C][C@H1][C][N][Branch2][Ring1][C][C][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][S][Ring1][#Branch2][C][C@@H1][Ring1][S][N][S][Branch1][C][C][=Branch1][C][=O][=O] | C19CN4CC17.c18cnc6s1.N16CCCC1.S5(C)(=O)=O.CCC9.C48.N57 |
CHEMBL4941384 | O=C(NCCn1nc(-c2ccncc2)ccc1=O)Nc1ccccc1 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | n17nc8ccc1=O.c18ccncc1.c16ccccc1.O=C34.C5C7.N35.N46 |
CHEMBL1369151 | CCOC(=O)c1cnc2c([N+](=O)[O-])cnn2c1C | [C][C][O][C][=Branch1][C][=O][C][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][N][Ring1][Branch2][C][=Ring1][N][C] | c15cnc2c([N+](=O)[O-])cnn2c1C.C35=O.CC4.O34 |
CHEMBL1369152 | CC(=O)Nc1nc(CC(C)C)cc(-c2ccco2)c1C#N | [C][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][#C][C][#N] | c14nc5cc6c1C#N.c16ccco1.C5C(C)C.CC3=O.N34 |
CHEMBL1369153 | Cc1cccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][=N][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][Ring2][Ring1][Branch2][C] | S6(=O)(=O)c1cccc2nsnc12.Cc1cccc7c1C.C4(=O)CC5.N47.N56 |
CHEMBL1369280 | CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(c1ccccc1)c1ccccc1)C1CCCCC1 | [C][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | N14CCCC19.c1%11ccccc1.c13ccccc1.C1%10CCCCC1.C6(C)C2=O.C7%10C4=O.C59=O.C8%113.CN6.N27.N58 |
CHEMBL1369281 | CC(=O)N1CCCc2cc(S(=O)(=O)N(CC(C)C)CC(C)C)ccc21 | [C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] | N13CCCc2cc(S6(=O)=O)ccc21.C4C(C)C.C5C(C)C.CC3=O.N456 |
CHEMBL4939263 | CN1CCN(Cc2ccc3c(c2)OCCO3)C[C@@H]1CCO | [C][N][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C@@H1][Ring1][P][C][C][O] | c16ccc2c(c1)OCCO2.CN1CCN4CC15.C5CO.C46 |
CHEMBL4939264 | Cc1noc(C)c1CC(=O)N1CC(c2ncc(C)n2Cc2ccccc2)C1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][C][=N][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | Cc1noc(C)c15.c17ncc(C)n14.c16ccccc1.N13CC7C1.C5C3=O.C46 |
CHEMBL1370721 | O=C(c1cc(-c2cccnc2)nc2ccc(Br)cc12)N1CCC2(CC1)OCCO2 | [O][=C][Branch2][Ring1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][P][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14cc5nc2ccc(Br)cc12.N13CCC2(CC1)OCCO2.c15cccnc1.O=C34 |
CHEMBL1370722 | Cc1cccc2nc(Cn3c(=O)n(CCC(=O)NCc4ccco4)c(=O)c4sccc43)cc(=O)n12 | [C][C][=C][C][=C][C][=N][C][Branch2][Ring2][#Branch1][C][N][C][=Branch1][C][=O][N][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring2][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Ring2][Ring2][C][Ring2][Ring1][=C] | Cc1cccc2nc9cc(=O)n12.n17c(=O)n8c(=O)c2sccc21.C8CC5=O.c1%10ccco1.C79.N56.C6%10 |
CHEMBL4939281 | O=C(c1cnccn1)N1CC[C@H](CCOc2ccccc2)C1 | [O][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][C][C][C@H1][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | c16cnccn1.N13CCC7C1.c15ccccc1.O=C36.C7C4.O45 |
CHEMBL4939282 | O=C(N[C@@H](Cc1cccc(F)c1)c1cccc(F)c1)c1ccc(=O)[nH]n1 | [O][=C][Branch2][Ring1][N][N][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1] | c16cccc(F)c1.c15cccc(F)c1.c14ccc(=O)[nH]n1.C35C6.O=C24.N23 |
CHEMBL4939283 | Cc1cccc(Oc2cnn(-c3ccc(F)cc3)c(=O)c2Nc2ccc(C(=O)NCCc3ccccn3)cc2)c1 | [C][C][=C][C][=C][C][Branch2][Branch1][Ring2][O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][=C][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P][=C][Ring2][Ring2][#Branch1] | c16cnn%12c(=O)c18.Cc1cccc5c1.c1%12ccc(F)cc1.c19ccc%10cc1.c1%11ccccn1.C4%10=O.C7C%11.O56.N89.N47 |
CHEMBL4939284 | O=C(NC1C2CCOC2C12CCC2)c1ccnc(N2CCCC2)n1 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][Ring1][Ring2][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][O] | C15C2CCOC2C12CCC2.c16ccnc4n1.N14CCCC1.O=C36.N35 |
CHEMBL4939285 | COC(=O)[C@@H]1C[C@H](O)CCN1C(=O)c1c(C)cccc1OC | [C][O][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][O][C] | C15CC(O)CCN13.c16c4cccc1C.C25=O.C36=O.CO2.O4C |
CHEMBL1370725 | O=C(CCS(=O)(=O)c1cccc2nonc12)Nc1cccc2c1CCCC2 | [O][=C][Branch2][Ring1][#Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] | O=C3CCS(=O)(=O)c1cccc2nonc12.c14cccc2c1CCCC2.N34 |
CHEMBL1370726 | Cc1cc(C(C)(C)C)c(OCCCN2CCOCC2)c(C(C)(C)C)c1 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][=N][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2] | Cc1cc6c4c7c1.N15CCOCC1.C6(C)(C)C.C3CC5.C7(C)(C)C.O34 |
CHEMBL1370727 | Cc1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][S][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | Cc1ccc2nc6sc2c1.c17ccc8cc1.N18C(=O)CCC1=O.C57=O.N56 |
CHEMBL1365045 | O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(Cl)cc2)N1CCc1ccccc1 | [O][=C][C][NH1][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1c2[nH]nc6c2C(c2ccc(Cl)cc2)N14.c16ccccc1O.c15ccccc1.C4C5 |
CHEMBL4939292 | Cc1noc(CCNC(=O)NC[C@H](O)c2cccs2)n1 | [C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Ring1] | Cc1noc7n1.c18cccs1.C6C8O.C7C5.C34=O.N35.N46 |
CHEMBL4939293 | COCCCn1cnc2c(-c3ccccc3)c[nH]c2c1=O | [C][O][C][C][C][N][C][=N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][C][=Ring1][O][C][Ring1][#C][=O] | n15cnc2c6c[nH]c2c1=O.c16ccccc1.C4CC5.CO4 |
CHEMBL4939294 | C[C@@H](Cc1ccccc1F)NCC(F)(F)CO | [C][C@@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][Branch1][C][F][Branch1][C][F][C][O] | c14ccccc1F.C3C(F)(F)CO.CC2C4.N23 |
CHEMBL4939295 | O=C([C@H](O)c1cccnc1)N1CCn2c(cnc2C(F)(F)F)C1 | [O][=C][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][C][=Branch1][=C][=C][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N] | N13CCn2c(cnc24)C1.c15cccnc1.O=C3C5O.C4(F)(F)F |
CHEMBL4939296 | Cc1ccc(C)c(N2CCN(CCCNC(=O)C3CCN(c4ccc5nnc(C)n5n4)CC3)CC2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][#C][N][C][C][N][Branch2][Ring2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][C][=C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=Ring1][#Branch2][C][C][Ring1][S][C][C][Ring2][Ring1][N][=C][Ring2][Ring2][Ring1] | c19ccc2nnc(C)n2n1.Cc1ccc(C)c%10c1.N1%10CCN7CC1.C1%11CCN9CC1.C7CC8.C6%11=O.N68 |
CHEMBL1365046 | CCN(CC)c1ccc(NC(=O)C2COc3ccc(OC)cc3C2)c(C)c1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | C1%10COc2ccc5cc2C1.c18ccc9c(C)c1.N678.C4%10=O.CC6.C7C.N49.O5C |
CHEMBL1365171 | Cc1occc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)n1C | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch2][Ring1][=N][S][C][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][NH1][C][Ring1][O][=O][N][Ring2][Ring1][Branch1][C] | c15c(N)n6c(=O)[nH]c1=O.c18nnc7n1C.Cc1occc18.C4C5=O.C16CC1.S47 |
CHEMBL4939299 | O=C(N[C@H]1CCCc2ccccc21)c1ccsc1 | [O][=C][Branch1][S][N][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][=C][S][C][=Ring1][Branch1] | N3C1CCCc2ccccc21.c14ccsc1.O=C34 |
CHEMBL4939300 | COc1cc(C)ccc1OCc1nc(C(=O)NCc2nc(C)c[nH]2)co1 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][NH1][Ring1][=Branch1][=C][O][Ring1][#C] | c15cc(C)ccc16.c19nc8co1.c1%10nc(C)c[nH]1.C38=O.CO5.O46.C49.N37.C7%10 |
CHEMBL4939301 | Cc1ccc(OCc2c(C(=O)NC3CCCCC3)c(=O)cc(C)n2CCN2CCOCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][O][C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Ring1][P][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][P] | c1%11c9c(=O)cc(C)n1%10.Cc1ccc6cc1.C18CCCCC1.N17CCOCC1.C49=O.C%10C7.O56.C5%11.N48 |
CHEMBL4939302 | CCN1CCN(c2ncc(N3CCC(C(=O)NCC4CC4)CC3)cn2)CC1 | [C][C][N][C][C][N][Branch2][Ring2][C][C][=N][C][=C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][Ring1][=N][C][=N][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][=Branch2] | N16CCN8CC1.c18ncc9cn1.N19CCC%10CC1.C5%10=O.C1%11CC1.CC6.N57.C7%11 |
CHEMBL4939303 | Cc1ccc(OS(=O)(=O)c2cccc(Cl)c2Cl)c(-c2nc3ncccc3o2)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][Branch1][=C][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring2][Ring1][O] | O4S(=O)(=O)c1cccc(Cl)c1Cl.c15nc2ncccc2o1.Cc1ccc4c5c1 |
CHEMBL4939304 | CCC1CC(C)CN1C(=O)CC1(CS(C)(=O)=O)CC1 | [C][C][C][C][C][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][Branch2] | C13CC(C)CN12.C5S(C)(=O)=O.C2(=O)C4.C145CC1.CC3 |
CHEMBL4939305 | O=C(NCc1ccc(F)cc1)[C@@H]1COCC(=O)N1Cc1ccc(F)cc1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][C][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C14COCC(=O)N15.c16ccc(F)cc1.c17ccc(F)cc1.O=C24.N23.C36.C57 |
CHEMBL4939306 | CC(=O)Nc1ccc(CN2CC[C@H](c3nc4ccccc4[nH]3)C2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | c19nc2ccccc2[nH]1.c17ccc8cc1.N16CCC9C1.CC5=O.N57.C68 |
CHEMBL4939307 | Cn1c(CS(=O)(=O)Cc2ccccc2OC(F)F)cc(=O)n(C)c1=O | [C][N][C][Branch2][Ring1][Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c4cc(=O)n(C)c1=O.c15ccccc13.C4S(=O)(=O)C5.O3C(F)F |
CHEMBL4939308 | COc1ccc(Cn2cc([C@H](CC(=O)N3CCCC3)c3ccc(F)cc3)c3ccccc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=N][C][N][C][=C][Branch2][Ring1][O][C@H1][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][S] | n16cc8c2ccccc21.c15ccc7cc1.c19ccc(F)cc1.C89CC4=O.N14CCCC1.CO5.C67 |
CHEMBL1365173 | O=C(O)C1C(C(=O)Nc2ccc(Cl)cc2)C2C=CC1C21CC1 | [O][=C][Branch1][C][O][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][C][Ring1][S][C][Ring1][Branch1][C][C][Ring1][Ring1] | C15C6C2C=CC1C21CC1.c14ccc(Cl)cc1.O=C5O.C36=O.N34 |
CHEMBL1365175 | CCc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(C)c2C)c1N | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Ring1][P][N] | c16cccc(C)c1C.c19ccccc15.c17nnn8c1N.C8C4=O.C37=O.CC9.N35.N46 |
CHEMBL1092340 | CCC1(S(=O)(=O)c2ccc(Cl)cc2)CC(CO)Oc2c(F)ccc(F)c21 | [C][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Branch1][Ring1][C][O][O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring2][Ring1][Branch2] | CCC1(S(=O)(=O)c2ccc(Cl)cc2)CC3Oc2c(F)ccc(F)c21.C3O |
CHEMBL4930077 | Cn1c(C2CCC2)nnc1N1CCCC[C@H](S(C)(=O)=O)C1 | [C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][N][=C][Ring1][=Branch2][N][C][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O] | N13CCCCC(S(C)(=O)=O)C1.Cn1c3nnc14.C14CCC1 |
CHEMBL1877133 | O=C(Oc1cccc2c(O)cccc12)c1ccco1 | [O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | c14cccc2c(O)cccc12.c15ccco1.O=C35.O34 |
CHEMBL1877134 | COc1cccc(NC(=O)CSc2cccc[n+]2[O-])c1 | [C][O][C][=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][Ring2][Ring1][C] | c14cccc6c1.c17cccc[n+]1[O-].C3(=O)C5.CO4.N36.S57 |
CHEMBL1098758 | COc1ccc(NC(=O)Nc2nc(-c3ccccc3)nc3nn(C)cc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][N][Branch1][C][C][C][=C][Ring1][S][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] | c17nc9nc2nn(C)cc12.c16ccc8cc1.c19ccccc1.C45=O.CO6.N48.N57 |
CHEMBL1164252 | CCCc1ccc(OCC(=O)O)c(OC)c1 | [C][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][O][C][=C][Ring1][=N] | c15ccc3c4c1.C2C(=O)O.CCC5.O23.O4C |
CHEMBL1164409 | O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](COC(=O)c1ccccc1)Cc1ccccc1)OCC1c2ccccc2-c2ccccc21 | [O][=C][Branch2][Ring2][=N][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1]... | C%10C1c2ccccc2-c2ccccc21.C%11(C4)C8=O.c14ccccc1.c1%13ccccc1.c15ccccc1.C%12(C9)C5.O=C37.C6%13=O.N7%11.N8%12.O69.O3%10 |
CHEMBL1369020 | CS(=O)(=O)N(CC(=O)N1CCCC1)c1cccc(Cl)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cccc(Cl)c1.N12CCCC1.CS4(=O)=O.C3C2=O.N345 |
CHEMBL1369154 | Cc1ccc(C2C3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][C][=C][Ring1][=Branch2][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][C][Ring1][S][Branch1][Ring1][C][#N][C][#N][C][=C][Ring2][Ring1][#Branch2] | C15C2CN4CC=C2C(C#N)=C(N)C1(C#N)C#N.Cc1ccc5cc1.C4(C)C |
CHEMBL1369155 | CC12CN(Cc3ccccc3)CC(C)(CN(Cc3ccccc3)C1)C2=O | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch2][Ring1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][Branch2][=O] | CC12CN4CC(C)(CN5C1)C2=O.c16ccccc1.c17ccccc1.C46.C57 |
CHEMBL4937781 | CCc1nccn1C[C@H](C)N1CC(Oc2ccccc2)C1 | [C][C][C][=N][C][=C][N][Ring1][Branch1][C][C@H1][Branch1][C][C][N][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | c17nccn16.c14ccccc1.N15CC3C1.C6C5C.CC7.O34 |
CHEMBL4937782 | O=C(COc1ccccc1F)c1ccc2c(c1)N(Cc1ccc(C(=O)NCCc3ccccn3)o1)C(=O)CO2 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring1][S][C][=Branch1][C][=O][C][O][Ring2][Ring1][=Branch2] | c19ccc2c(c1)N(C%10)C(=O)CO2.c16ccccc1F.c1%10ccc8o1.c1%11ccccn1.O=C9C5.C48=O.C7C%11.O56.N47 |
CHEMBL4937783 | Cc1noc(Cl)c1CCC(=O)OC[C@H]1CCCN1C(N)=O | [C][C][=N][O][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][C@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][N][=O] | Cc1noc(Cl)c16.C15CCCN13.C6CC2=O.C3(N)=O.O24.C45 |
CHEMBL4937784 | C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)C1=O | [C][C@][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1]... | c17ccc2c(c1)OCCCO2.S5(=O)(=O)c1ccc(F)c(F)c1.CC17NC(=O)N6C1=O.N14CCN5CC1.C6C4=O |
CHEMBL1369159 | CC(C)N=C(S)NN=C1CCC(c2ccccc2)CC1 | [C][C][Branch1][C][C][N][=C][Branch1][C][S][N][N][=C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | CC(C)N=C(S)NN=C1CCC3CC1.c13ccccc1 |
CHEMBL4937839 | Cc1nc(C(=O)NC2C(C)CCCC2C)c(C)o1 | [C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Branch1][C][C][O][Ring1][P] | C14C(C)CCCC1C.Cc1nc5c(C)o1.C35=O.N34 |
CHEMBL4937840 | O=C1C2CC=CCC2C(=O)N1Cc1coc(-c2ccc(F)cc2)n1 | [O][=C][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N] | O=C1C2CC=CCC2C(=O)N13.c15ccc(F)cc1.c14coc5n1.C34 |
CHEMBL4937841 | CCc1ccc(S(=O)(=O)N2CCn3c(nnc3[C@H]3CCN(C(C)C)C3)C2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch2][Ring1][Ring2][=N][N][=C][Ring1][Branch1][C@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2] | c16ccc(S5(=O)=O)cc1.N15CCn2c7nnc2C1.C17CCN4C1.C4(C)C.CC6 |
CHEMBL4937842 | CCC[C@H]1CN(c2nnnn2-c2ccccc2)C[C@@H]1NS(C)(=O)=O | [C][C][C][C@H1][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][N][S][Branch1][C][C][=Branch1][C][=O][=O] | C16CN4CC15.c14nnnn17.c17ccccc1.S3(C)(=O)=O.CCC6.N35 |
CHEMBL4937843 | CCOc1cccc2nnc(NC(=O)NCc3cccc(OC)c3)n12 | [C][C][O][C][=C][C][=C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][N][Ring2][Ring1][=Branch1][Ring2][Ring1][C] | c17cccc2nnc%10n12.c1%11cccc8c1.C45=O.CC6.O67.N4%10.N59.C9%11.O8C |
CHEMBL4937844 | O=C(N[C@H]1CCN(Cc2cccnc2)C[C@@H]1O)c1ccc2ncsc2c1 | [O][=C][Branch2][Ring1][=Branch1][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][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2ncsc2c1.C15CCN4CC1O.c17cccnc1.O=C36.N35.C47 |
CHEMBL4937845 | O=S(=O)([O-])CCCn1cnc2ncc3c([n+]21)/C(=C/c1ccccc1)CCC3 | [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][C][N][C][=N][C][=N][C][=C][C][=Branch1][=Branch1][=N+1][Ring1][=Branch1][Ring1][=Branch2][/C][=Branch1][#Branch2][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=C] | n15cnc2ncc3c([n+]21)C=4CCC3.O=S(=O)([O-])CCC5.C=4c1ccccc1 |
CHEMBL4937846 | O=C1CN([C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c2ccccc2N1 | [O][=C][C][N][Branch2][Ring1][S][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][N] | O=C1CN4c2ccccc2N1.c15cc(Cl)cc(Cl)c1.c16ccccc1.C46C3=O.N35 |
CHEMBL4937847 | O=C(c1ccc(F)cc1)N1CCN([C@H](C(=O)N2CCc3ccccc3C2)C2CCCC2)CC1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][=C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch2] | N15CCc2ccccc2C1.c17ccc(F)cc1.N14CCN6CC1.C68C5=O.C18CCCC1.O=C47 |
CHEMBL1370732 | COc1ccc(CNC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=N][Ring1][N][C][=Ring2][Ring1][C][C][C][=C][Ring2][Ring1][#C] | c1%10c(C)nn%11c1C.c16ccc9cc1.c1%11ccc8nn1.N18CCOCC1.C5(=O)CC%10.CO6.C79.N57 |
CHEMBL1370733 | Cc1cc(SCC(=O)c2cc3ccccc3o2)nc2ccccc12 | [C][C][=C][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | Cc1cc6nc2ccccc12.c15cc2ccccc2o1.C4C5=O.S46 |
CHEMBL1370734 | CCN(C(=O)c1cc2c(=O)n3cccc(C)c3nc2s1)C1CCCCC1 | [C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][C][=Ring1][N][S][Ring1][#C][C][C][C][C][C][C][Ring1][=Branch1] | c17cc2c(=O)n3cccc(C)c3nc2s1.C16CCCCC1.N456.C47=O.CC5 |
CHEMBL4937905 | Cc1noc(C)c1CNC(=O)[C@H]1CC[C@H](C)CC1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1] | Cc1noc(C)c15.C14CCC(C)CC1.C24=O.C35.N23 |
CHEMBL4937906 | Cc1cc(Br)ccc1OCCOCCNCCN | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][O][C][C][N][C][C][N] | Cc1cc(Br)ccc15.C2C3.C4C6.C7CN.O25.O34.N67 |
CHEMBL4937907 | CCn1nnc(C)c1CN1CCC2(CC1)OCCc1ccsc12 | [C][C][N][N][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][C][C][=C][S][C][=Ring1][Branch1][Ring1][O] | N13CCC2(CC1)OCCc1ccsc12.n14nnc(C)c15.CC4.C35 |
CHEMBL4937908 | COC(=O)C1(NCc2cncc(C)c2)CCCCCC1 | [C][O][C][=Branch1][C][=O][C][Branch1][=C][N][C][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][S] | C146CCCCCC1.c17cncc(C)c1.C36=O.CO3.N45.C57 |
CHEMBL1370737 | CCOc1ccccc1OCC(O)CNC | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C] | c14ccccc15.C3C(O)C6.CC2.O24.O35.N6C |
CHEMBL1370858 | COc1ccc(Nc2nc3ccc(C)cc3nc2-n2nc(C)cc2C)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch2][Cl] | c15nc2ccc(C)cc2nc17.c14ccc6cc1Cl.n17nc(C)cc1C.CO4.N56 |
CHEMBL1370860 | COc1ccc(N2CCN(C(=O)C3=NNC(=O)CC3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | C4(=O)C1=NNC(=O)CC1.c15ccc6cc1.N16CCN4CC1.CO5 |
CHEMBL4937964 | Cc1ccccc1NS(=O)(=O)CC(C)C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][C] | Cc1ccccc13.S2(=O)(=O)CC(C)C.N23 |
CHEMBL4937965 | COc1ccc(CN2CCN(Cc3cc(C(C)C)[nH]n3)C[C@@H]2CCO)c(F)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][C][N][Branch1][S][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][N][=Ring1][Branch2][C][C@@H1][Ring1][#C][C][C][O][C][Branch1][C][F][=C][Ring2][Ring1][#Branch2] | c14ccc%10c(F)c1.N15CCN6CC17.c18cc9[nH]n1.C9(C)C.C7CO.CO4.C5%10.C68 |
CHEMBL4937967 | CN(Cc1cc(Cl)ccc1F)C(=O)C1CCS(=O)(=O)CC1 | [C][N][Branch1][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] | c15cc(Cl)ccc1F.C14CCS(=O)(=O)CC1.CN23.C24=O.C35 |
CHEMBL4937968 | Cc1cc(C)c(C(=O)N[C@@H](C)CC(=O)O)s1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][O][S][Ring1][#C] | Cc1cc(C)c4s1.C3(C)CC(=O)O.C24=O.N23 |
CHEMBL1365050 | O=C(CN1C(=O)NC2(CCCCC2)C1=O)Oc1ccc2ccc(=O)oc2c1 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][O][=O][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] | N15C(=O)NC2(CCCCC2)C1=O.c14ccc2ccc(=O)oc2c1.O=C3C5.O34 |
CHEMBL1365051 | CCSc1nnc(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)s1 | [C][C][S][C][=N][N][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][Ring1][=N][S][Ring2][Ring1][Branch1] | c17cc(=O)c2cc(C)c(C)cc2o1.c18nnc6s1.C47=O.CC5.S58.N46 |
CHEMBL1365052 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4o3)cc2)nc(C)n1 | [C][C][=C][C][Branch2][Ring2][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][C][=N][C][Branch1][C][C][=N][Ring2][Ring1][=N] | S6(=O)(=O)c1ccc8cc1.c19cc2ccccc2o1.Cc1cc7nc(C)n1.C59=O.N67.N58 |
CHEMBL1365053 | Cc1ccc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1F | [C][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][Ring2][Ring1][S][F] | S6(=O)(=O)c1ccc2c(c1)oc(=O)n2C.Cc1ccc7cc1F.C4(=O)C5C8.c18ccccc1.N47.N56 |
CHEMBL4938026 | Cc1ccc(S(=O)(=O)N2CCO[C@H](c3ccccc3)C2)s1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][S][Ring2][Ring1][Ring2] | Cc1ccc(S4(=O)=O)s1.N14CCOC5C1.c15ccccc1 |
CHEMBL4938027 | Cc1cccc(OCC(=O)N2[C@@H]3CC[C@H]2CC(NC(=O)c2ccc(F)cc2)C3)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Branch1][O][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][P][=C][Ring2][Ring1][N] | N14C2CCC1CC8C2.Cc1cccc7c1.c19ccc(F)cc1.C6C4=O.C59=O.O67.N58 |
CHEMBL4938028 | Cn1ncc(NC(=O)C(C)(C)Cc2ccc(O)cc2)c1C(F)F | [C][N][N][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][Branch1][C][F][F] | Cn1ncc4c15.C3(=O)C(C)(C)C6.c16ccc(O)cc1.C5(F)F.N34 |
CHEMBL4938029 | CCO[C@@H](C)c1nc(-c2cc(C(=O)N(C)C)cs2)cs1 | [C][C][O][C@@H1][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][S][Ring1][#Branch2][=C][S][Ring1][#C] | c17nc8cs1.c18cc6cs1.C57C.C36=O.N3(C)C.CC4.O45 |
CHEMBL4938030 | Cc1noc(C)c1C(=O)N1CC(F)(F)C[C@H]1c1nc(C2CC2)no1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][C][C@H1][Ring1][#Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | N13CC(F)(F)CC15.Cc1noc(C)c14.c15nc6no1.C34=O.C16CC1 |
CHEMBL4938031 | COc1c(C)cc(-c2ccc(C(=O)N[C@@H](C)Cn3cncn3)cc2)cc1C | [C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][Branch2][C] | c15c(C)cc9cc1C.c19ccc7cc1.n18cncn1.C6(C)C8.C47=O.CO5.N46 |
CHEMBL4938032 | Cc1cnc(C(=O)N2CCC3(CC2)C[C@H](CO)N(C(=O)c2ccccc2)C3)cn1 | [C][C][=C][N][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@H1][Branch1][Ring1][C][O][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][C][=N][Ring2][Ring1][N] | N14CCC2(CC1)CC8N5C2.Cc1cnc6cn1.c17ccccc1.C46=O.C57=O.C8O |
CHEMBL4938033 | CCOC(=O)N1CCN(C2CCC(C)C2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][C][C][C][Branch1][C][C][C][Ring1][=Branch1][C][C][Ring1][N] | N14CCN6CC1.C16CCC(C)C1.C34=O.CC5.O35 |
CHEMBL4938034 | CC(C)C(=O)N1CC(c2noc([C@@H]3CCCN3CC3CC3)n2)C1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][C][=N][O][C][Branch1][=C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][=N][Ring1][=C][C][Ring2][Ring1][C] | c18noc7n1.C17CCCN15.CC(C)C4=O.N14CC8C1.C16CC1.C56 |
CHEMBL1365054 | Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(F)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][S][C][C][=C][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=C] | S8(=O)(=O)c1ccc(F)cc1.Cc1ccc9cc1.c1%10ccco1.C4C3=O.N489.C5C6.N35.S67.C7%10 |
CHEMBL1365179 | CCOc1ccc(NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c19nc2nc(C)cc(C)n2n1.c16ccc8cc1.C4(=O)C7.CC5.O56.N48.S79 |
CHEMBL1365180 | S=C=S | [S][=C][=S] | S=C=S |
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