ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1364362 | Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][=C][Ring2][Ring1][Branch1] | c16ccc(S4(=O)=O)cc1.Cc1cccc5c1.C36=O.N4(C)C.N35 |
CHEMBL1364364 | CCN(CC)CCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2ccc(F)cc2s1 | [C][C][N][Branch1][Ring1][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c19ccc2c(c1)CCCC2.c18nc2ccc(F)cc2s1.N456.C6C7.N378.C39=O.CC4.C5C |
CHEMBL1364365 | CCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1 | [C][C][C][O][C][Branch1][C][C][O][C][=Branch1][C][=N][C][Ring1][Branch2][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C13OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C24.c14ccccc1.CC3 |
CHEMBL1364366 | COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Oc3ccccc3)nc21 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][C][=C][N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][Ring2][Ring1][#Branch2] | n18c(=O)c9nc2cnc5nc21.c19ccc6cc1.c17ccccc1.C4C8.CO4.O6C.O57 |
CHEMBL1364367 | CCOC(=O)C1(CC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(C)C(=O)C21 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][Ring2][Ring1][=Branch1] | C167NC8C2C(=O)N(C)C(=O)C21.c18ccc5cc1.C36=O.N5(C)C.CC4.O34.C7C |
CHEMBL4942658 | OCC(CO)[C@H]1CCN(c2nccc(C(F)(F)F)n2)C1 | [O][C][C][Branch1][Ring1][C][O][C@H1][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][Ring1][#C] | c13nccc4n1.C15CCN3C1.OCC5CO.C4(F)(F)F |
CHEMBL4942659 | O=C(NCCCOCC1CC1)Nc1cccc(-c2nnco2)c1 | [O][=C][Branch1][N][N][C][C][C][O][C][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Ring1][O] | c18cccc%10c1.c1%10nnco1.C7CC5.O=C34.C19CC1.N37.O56.C69.N48 |
CHEMBL4942660 | O=C(c1cc2ccccc2[nH]1)N1CC[C@H](Oc2cccnn2)C1 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][N] | c16cc2ccccc2[nH]1.N13CCC5C1.c14cccnn1.O=C36.O45 |
CHEMBL4942661 | CN1CCC(OC2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)CC1 | [C][N][C][C][C][Branch2][Ring1][#C][O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][#Branch1] | S6(=O)(=O)c1cccc(Br)c1.CN1CCC4CC1.C15CCN6CC1.O45 |
CHEMBL4942662 | O=C(NC1CCCC1)N(CC1CCCCC1)C1CC1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | C17CCCCC1.C15CCCC1.O=C23.N346.C16CC1.N25.C47 |
CHEMBL4942663 | CCN(CC)CCNC(=O)COc1ccc2c(c1)OC1(CCCCC1)CC2=O | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][=O] | c15ccc2c(c1)OC1(CCCCC1)CC2=O.C3(=O)C4.N678.C8C9.CC6.C7C.N39.O45 |
CHEMBL4942664 | CN(Cc1nccs1)C(=O)[C@H]1CCCN(c2ncnc3sccc23)C1 | [C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=C][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C] | c16ncnc2sccc12.C17CCCN6C1.c18nccs1.CN45.C47=O.C58 |
CHEMBL4942665 | CC(NC1CC(C)(C)CCc2ccccc21)c1nnnn1C | [C][C][Branch2][Ring1][#Branch1][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=N][N][=N][N][Ring1][Branch1][C] | N3C1CC(C)(C)CCc2ccccc21.c14nnnn1C.CC34 |
CHEMBL4942666 | Cc1ccc(C(=O)N(Cc2nn(C)c3c2CN(S(=O)(=O)c2ccccc2F)CC3)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][Branch2][Ring2][Ring2][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][Ring2] | c19nn(C)c2c1CN6CC2.S6(=O)(=O)c1ccccc1F.Cc1ccc8cc1.c17ccccc1.C48=O.N457.C59 |
CHEMBL4942667 | CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Nc1ccccc1OCc1ccccc1)C2 | [C][N][C][=Branch1][C][=O][C@@H1][C][C][C@H1][Ring1][#Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] | CN1C(=O)C2CCC1CN3C2.c17ccccc16.c18ccccc1.C34=O.N47.O56.C58 |
CHEMBL4942668 | Cc1cccnc1C[C@H](C)N(C)CCC(=O)Nc1cccc(C)c1C | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c15cccc(C)c1C.Cc1cccnc16.C4CC2=O.C6C3C.N34C.N25 |
CHEMBL4942669 | CN(C)c1ncn(-c2cccc(NC(=O)NC3CCCCC3C(N)=O)c2)n1 | [C][N][Branch1][C][C][C][N][=C][N][Branch2][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][N][=O][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2] | c1%10cccc7c1.C18CCCCC19.c16ncn%10n1.CN6C.C45=O.C9(N)=O.N47.N58 |
CHEMBL1364368 | Cc1cc(-c2nnco2)c(C)n1-c1ccc(F)cc1 | [C][C][=C][C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][=C][Branch1][C][C][N][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1cc4c(C)n13.c13ccc(F)cc1.c14nnco1 |
CHEMBL1364490 | Cc1ccc(CCNC(=O)c2cc(C)nc3c2c(C)nn3-c2ccc(C)cc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] | c16cc(C)nc2c1c(C)nn28.Cc1ccc7cc1.c18ccc(C)cc1.C7C5.C46=O.N45 |
CHEMBL1366460 | COc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring1][#C][C][C][=C][Ring2][Ring1][O] | c1%10nc2ccccc2s1.c19cccc%10c1C.c17ccc8cc1.C6C5=O.CO7.O68.N59 |
CHEMBL1366461 | CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1 | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][O][C][C][O][Ring1][=Branch1][O][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16nnc(C2=COCCO2)o1.S5(=O)(=O)c1ccc8cc1.c17ccccc1.CN57.C48=O.N46 |
CHEMBL4942727 | CC1CCCN(C(=O)Cc2csc(-c3ccoc3)n2)C1CN | [C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][Ring2][Ring1][Ring1][C][N] | CC1CCCN4C15.c16csc7n1.c17ccoc1.C4(=O)C6.C5N |
CHEMBL4942728 | COCc1ccc(CN2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)o1 | [C][O][C][C][=C][C][=C][Branch2][Ring1][P][C][N][C][C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch2] | N16CCC%10CC1.c1%11cccc(Cl)c1.c18ccc9o1.C%10CC4=O.CO5.C58.C69.N47.C7%11 |
CHEMBL4942729 | COc1cccc(CNCCCN2CCOCC2)c1OCc1ccc(F)cc1Cl | [C][O][C][=C][C][=C][C][Branch1][=C][C][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c14cccc9c15.c1%10ccc(F)cc1Cl.N18CCOCC1.C7CC8.CO4.C69.N67.O35.C3%10 |
CHEMBL4942730 | CC1CC(c2ccccc2)n2ncnc2N1C(=O)c1ccc(Cl)cc1 | [C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CC1CC(c2ccccc2)n2ncnc2N13.c14ccc(Cl)cc1.C34=O |
CHEMBL4942731 | Cc1ccc(-c2ccn(CC(=O)Nc3ccnn3C)n2)s1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][N][=Ring1][#C][S][Ring2][Ring1][Ring2] | Cc1ccc7s1.c17ccn6n1.c15ccnn1C.C6C4=O.N45 |
CHEMBL4942732 | Cc1nccn1CCC1CCN(C(=O)[C@H]2CCOc3ccccc3C2)CC1 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][C][Ring2][Ring1][Ring1] | C15CCOc2ccccc2C1.C17CCN4CC1.Cc1nccn16.C6C7.C45=O |
CHEMBL4942733 | O=c1c2cc(-c3ccc4c(c3)OCO4)nn2ccn1Cc1ccc2c(c1)OCO2 | [O][=C][C][=C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][N][Ring1][=C][C][=C][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | O=c1c2cc7nn2ccn15.c17ccc2c(c1)OCO2.c16ccc2c(c1)OCO2.C56 |
CHEMBL4942734 | CCC1(Cn2cc(C(=O)N[C@@H]3CCC[C@@H]3n3ccnc3)nn2)COC1 | [C][C][C][Branch2][Ring1][S][C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=C][N][=C][Ring1][Branch1][N][=N][Ring2][Ring1][C][C][O][C][Ring2][Ring1][#Branch1] | n17cc6nn1.C15CCCC1%10.C189COC1.n1%10ccnc1.C46=O.CC8.C79.N45 |
CHEMBL4942736 | CCC1c2cccn2CCN1C(=O)CC1(c2ccccc2F)CC(=O)N(C2CCCCC2)C1=O | [C][C][C][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | CCC1c2cccn2CCN13.C146CC(=O)N5C1=O.c16ccccc1F.C15CCCCC1.C3(=O)C4 |
CHEMBL1366462 | CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][=N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][#C] | S8(=O)(=O)c1c(C)nc(O)nc1O.c15ccc9cc1.c1%10ccc6cc1.C7C3=O.N789.CC4.O45.N3%10.O6C |
CHEMBL1366463 | Cc1ccc(SCc2ccc(C(=O)Nc3nccs3)o2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][O][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | Cc1ccc9cc1.c18ccc7o1.c16nccs1.C47=O.S59.C58.N46 |
CHEMBL1366464 | COc1ccc2c(c1)CC(C(=O)Nc1cccc(C)c1C)CO2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][O][Ring2][Ring1][C] | c14ccc2c(c1)CC6CO2.c15cccc(C)c1C.C36=O.CO4.N35 |
CHEMBL1366465 | COc1ccc(OCc2cc(C(=O)NC3Cc4ccccc4C3)no2)c(Cl)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][O][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][O][Ring1][P][C][Branch1][C][Cl][=C][Ring2][Ring1][#Branch2] | C19Cc2ccccc2C1.c17ccc8c(Cl)c1.c1%11cc%10no1.C5%10=O.CO7.O68.C6%11.N59 |
CHEMBL4942816 | CCOc1cc(C(=O)N(C)c2ccccc2)ncn1 | [C][C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][Ring1][S] | c15cc7ncn1.c16ccccc1.C37=O.N36C.CC4.O45 |
CHEMBL4942817 | CCCC(C)(C)NC(=O)c1c[nH]c(=O)c(Cl)c1 | [C][C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14c[nH]c(=O)c(Cl)c1.CCCC3(C)C.C24=O.N23 |
CHEMBL4942818 | Cc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NS(=O)(=O)c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | S3(=O)(=O)c1ccccc1.C15CC(O)C(O)C14.Cc1ccc5cc1.N34 |
CHEMBL4942819 | CC1CCC2(CC1)OCC(CNC(=O)C1CCCN1C1CCOCC1)O2 | [C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1] | CC1CCC2(CC1)OCC7O2.C16CCCN15.C15CCOCC1.C36=O.C47.N34 |
CHEMBL1366586 | C=C(N(C)C)[C@]1(C)C[C@H]1[C@H](NC(=O)CNC(=O)OCc1ccccc1)c1ccccc1 | [C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C@][Branch1][C][C][C][C@H1][Ring1][Ring2][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C=C(N(C)C)C1(C)CC18.c1%10ccccc1.c19ccccc1.C3(=O)C7.C689.C24=O.N36.N47.O25.C5%10 |
CHEMBL1368190 | CCOC(=O)c1sc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc2c1N | [C][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P][C][=Ring2][Ring1][Ring2][N] | c17sc2ccc(S6(=O)=O)cc2c1N.N16CC(C)CC(C)C1.C47=O.CC5.O45 |
CHEMBL1368191 | CC(C)C12CCC(C(=O)O)C(C1)C(=O)O2 | [C][C][Branch1][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][Ring2][C][Ring1][=Branch2][C][=Branch1][C][=O][O][Ring1][N] | C124CCC3C(C1)C(=O)O2.CC4C.C3(=O)O |
CHEMBL4942867 | O=C(Cc1ccc(Cl)cc1)Nc1nnn[nH]1 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][N][=N][NH1][Ring1][Branch1] | c14ccc(Cl)cc1.c13nnn[nH]1.O=C2C4.N23 |
CHEMBL4942868 | CCc1nnc(NC2CCCCC2CO)nc1CC | [C][C][C][=N][N][=C][Branch1][N][N][C][C][C][C][C][C][Ring1][=Branch1][C][O][N][=C][Ring1][#C][C][C] | c15nnc3nc16.C14CCCCC17.CC5.N34.C7O.C6C |
CHEMBL1368317 | COc1cccc(C(c2sc3nc(-c4ccco4)nn3c2O)N2CCC3(CC2)OCCO3)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][Branch2][Ring1][#Branch1][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][Ring1][#Branch2][C][=Ring1][=N][O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][#C] | c17sc2nc9nn2c1O.N16CCC2(CC1)OCCO2.c15cccc8c1.c19ccco1.C678.CO5 |
CHEMBL1368318 | COc1ccc(S(=O)(=O)Nc2cccc(C)c2C)c2cccnc12 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][C][=C][N][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | c13ccc(S4(=O)=O)c2cccnc12.c15cccc(C)c1C.CO3.N45 |
CHEMBL1368320 | O=C(CN1CCC2(CC1)OCCO2)c1ccc2cc[nH]c2c1 | [O][=C][Branch2][Ring1][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | N13CCC2(CC1)OCCO2.c14ccc2cc[nH]c2c1.O=C4C3 |
CHEMBL4942935 | CNC/C=C/COc1cccc(C(C)(C)C)c1 | [C][N][C][/C][=C][/C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#Branch2] | c13cccc6c1.C6(C)(C)C.C4C=5.C=5C2.CN4.O23 |
CHEMBL4942936 | CC[C@]1(O)CCCN(C(=O)c2n[nH]nc2C)C1 | [C][C][C@][Branch1][C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][NH1][N][=C][Ring1][Branch1][C][C][Ring1][#C] | C15(O)CCCN3C1.c14n[nH]nc1C.C34=O.CC5 |
CHEMBL1368322 | N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1 | [N][=C][C][=C][C][=Branch2][Ring1][#Branch2][=C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | C=3(c1ccc(N)cc1)c1ccc(N)cc1.N=C1C=CC=3C=C1 |
CHEMBL1369956 | CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][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] | c17ccc(S6(=O)=O)cc1.c15ccccc18.N16CCOCC1.C38=O.CC4.O45.N37 |
CHEMBL1369957 | Cc1ccc(C)c(CSc2nc(-c3ccco3)nc3c2c(=O)n(C)c(=O)n3C)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][Ring2][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][Ring2][Ring1][N] | c16nc7nc2c1c(=O)n(C)c(=O)n2C.Cc1ccc(C)c5c1.c17ccco1.C45.S46 |
CHEMBL4942999 | Cc1ccc(N[C@@H]2CC(C)Nc3ccc(C)cc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C@@H1][C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][N][C][=C][Ring2][Ring1][Ring1] | N4C1CC(C)Nc2ccc(C)cc21.Cc1ccc4cc1 |
CHEMBL4943000 | CC(C)CC(NC(=O)c1csc(C2CCCO2)n1)c1ccccn1 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC(C)CC46.c15csc7n1.c16ccccn1.C17CCCO1.C35=O.N34 |
CHEMBL1369958 | CCOc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][/C][=Branch1][N][=C][/C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C][=S][C][=C][Ring2][Ring1][=Branch1] | N17C(=O)C=6C(=O)NC1=S.c15ccc7cc1.C=6c1ccc(C)o1.CC4.O45 |
CHEMBL1369960 | CCC(CO)Nc1nc2ccc(Cl)cc2c2ccccc12 | [C][C][C][Branch1][Ring1][C][O][N][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1] | c14nc2ccc(Cl)cc2c2ccccc12.CCC3CO.N34 |
CHEMBL1369961 | COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2 | [C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=Branch1][=Branch1][=C][Ring1][N][C][#N][C][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][Ring1][N] | c16nc5c2c(c1C#N)CC(C)(C)N(C)C2.N15CCOCC1.C3(=O)C4.CO3.S46 |
CHEMBL4943082 | COCCCC(=O)N1CCC[C@H]1Cn1ccnn1 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=C][N][=N][Ring1][Branch1] | C3CCC2=O.N12CCCC15.n14ccnn1.CO3.C45 |
CHEMBL1370003 | CNc1snc(C)c1C(=O)OCC(=O)c1ccc(OC)c(F)c1 | [C][N][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] | c17ccc4c(F)c1.c15snc(C)c16.C3C7=O.C26=O.CN5.O23.O4C |
CHEMBL1364114 | O=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1Cc1c(F)cccc1Cl | [O][=C][S][/C][=Branch2][Ring1][Ring1][=C][\C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][O][C][=Branch1][C][=O][N][Ring2][Ring1][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | O=C1SC=5C(=O)N16.c17c(F)cccc1Cl.C=5c1ccc4o1.N14CCOCC1.C67 |
CHEMBL1364241 | CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)n1N | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][N] | c16cccc(C)c15.c17nnc8n1N.c18ccco1.C3(=O)C4.CC6.N35.S47 |
CHEMBL1364242 | Cc1cc(OC(=O)c2cccs2)c2c3c(c(=O)oc2c1)CCCC3 | [C][C][=C][C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][C][C][C][Ring1][O] | Cc1cc5c2c3c(c(=O)oc2c1)CCCC3.c16cccs1.C46=O.O45 |
CHEMBL1364243 | COc1ccc(CNC(=O)[C@H](C)[C@@H]2C[C@@]2(C)[C@@H](NC(=O)OCc2ccccc2)c2ccccc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][=N][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][C][C@@][Ring1][Ring1][Branch1][C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][C][O][C] | c1%11ccc5cc1%12.c17ccccc1.c16ccccc1.C8(=O)C%15C.C1%15CC14C.C%1446.C39=O.CO%11.C%135.N8%13.N9%14.O3%10.C%107.O%12C |
CHEMBL4943145 | O=S1(=O)CC[C@H](NCc2cccc3ccccc23)C1 | [O][=S][=Branch1][C][=O][C][C][C@H1][Branch1][P][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C] | c16cccc2ccccc12.O=S1(=O)CCC5C1.N45.C46 |
CHEMBL4943146 | CCc1noc(C)c1C(=O)N1CCc2cc(S(=O)(=O)N(CC)CC)ccc21 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][=C][Ring1][P] | N13CCc2cc(S6(=O)=O)ccc21.c18noc(C)c17.C37=O.N456.CC8.C4C.C5C |
CHEMBL4943147 | CCN(C(=O)NCc1cccc(N(C)C)n1)[C@H]1CCOC1 | [C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][=Branch2][C@H1][C][C][O][C][Ring1][Branch1] | c18cccc6n1.C17CCOC1.N247.C23=O.N6(C)C.CC4.N35.C58 |
CHEMBL4943148 | CCOc1cccc(CN=C(NC)NC2CC2)c1OC(F)F | [C][C][O][C][=C][C][=C][C][Branch1][=C][C][N][=C][Branch1][Ring1][N][C][N][C][C][C][Ring1][Ring1][=C][Ring1][#C][O][C][Branch1][C][F][F] | c14cccc7c15.C7N=C(N6)NC.O5C(F)F.C16CC1.CC3.O34 |
CHEMBL4943149 | NC(=O)Cc1nc([C@H]2CCS(=O)(=O)C2)n(-c2ccc3c(c2)CCC3)n1 | [N][C][=Branch1][C][=O][C][C][N][=C][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][=Ring2][Ring1][Branch1] | c15ccc2c(c1)CCC2.c14nc6n5n1.C16CCS(=O)(=O)C1.NC(=O)C4 |
CHEMBL4943151 | COc1ccc(C2(NCc3n[nH]cc3C)CCOCC2)cc1F | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][O][N][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][O][C][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2][F] | c14ccc8cc1F.C158CCOCC1.c17n[nH]cc1C.CO4.N56.C67 |
CHEMBL1364245 | CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(C)cc4)CC3)c2c1 | [C][C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | c16ccc2oc(=O)cc9c2c1.N17CCN8CC1.c1%10ccc(C)cc1.CC5.O56.C79.C8%10 |
CHEMBL1364246 | COC(=O)C(CC(=O)c1ccc(Cl)cc1)c1ccc(C)cc1 | [C][O][C][=Branch1][C][=O][C][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C2(=O)C4CC3=O.c13ccc(Cl)cc1.c14ccc(C)cc1.CO2 |
CHEMBL1364247 | Cn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1 | [C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][N][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | Cn1c4nnc15.c15ccc3cc1.C2C(N)=O.C3(C)(C)C.S24 |
CHEMBL1366335 | COCCn1c(C)cc(O)c(C(c2ccccc2OC)N2CCCCC2)c1=O | [C][O][C][C][N][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][=Branch1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O] | n16c(C)cc(O)c7c1=O.c18ccccc14.N15CCCCC1.C3C6.C578.CO3.O4C |
CHEMBL1366336 | CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1 | [C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][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 |
CHEMBL1366337 | Cc1ccc(NC(=O)CCc2nc3ccccc3s2)c(O)c1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Branch1][C][O][=C][Ring2][Ring1][Branch1] | c16nc2ccccc2s1.Cc1ccc5c(O)c1.C4(=O)CC6.N45 |
CHEMBL1366338 | O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)N1CCC2(CC1)OCCO2 | [O][=C][Branch2][Ring2][Branch1][C][N][N][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][P][C][Ring2][Ring1][Branch1][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | n15ncc2c3ccccc3n6c2c1=O.N14CCC2(CC1)OCCO2.c17cccc(Cl)c1.O=C4C5.C67 |
CHEMBL1366339 | c1coc(CSCc2cn3cccnc3n2)c1 | [C][=C][O][C][Branch1][P][C][S][C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring1][P] | c17cn2cccnc2n1.c1coc6c1.C46.S45.C57 |
CHEMBL4943273 | C[C@H](Nc1nc2ccccc2o1)C(=O)N1CCCCC1 | [C][C@H1][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c15nc2ccccc2o1.N13CCCCC1.CC4C3=O.N45 |
CHEMBL4943274 | C[C@]1(O)CCN(c2ncccc2C(N)=O)C[C@H]1Cc1ccccc1 | [C][C@][Branch1][C][O][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][C@H1][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1(O)CCN3CC15.c13ncccc14.c16ccccc1.C4(N)=O.C56 |
CHEMBL4943275 | Cc1ccc(-c2ccc(=O)n(CCC(=O)NCCN3CCCC[C@@H]3C)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] | c18ccc(=O)n7n1.Cc1ccc8cc1.N16CCCCC1C.C7CC4=O.C5C6.N45 |
CHEMBL1366341 | COc1ccc(C)cc1NC(=O)c1ccc2c(c1)nnn2C1CCCC1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | c16ccc2c(c1)nnn27.c14ccc(C)cc15.C17CCCC1.C36=O.CO4.N35 |
CHEMBL1368192 | COC(=O)c1ccc(OC)c(CSc2nnc(COc3cccc(C)c3)o2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][Ring1][=C][=C][Ring2][Ring1][Branch2] | c19ccc6c%11c1.c17cccc(C)c1.c1%12nnc%10o1.C49=O.CO4.O6C.C8%11.S8%12.C5%10.O57 |
CHEMBL1368193 | Cc1cccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)c1C | [C][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#C][C][#N][=C][Ring2][Ring1][N][C] | c18nc9cc7c1C#N.Cc1cccc6c1C.c19cccs1.C4(=O)C5.C7(F)(F)F.N46.S58 |
CHEMBL4943347 | CCc1cc(O)ccc1NC(=O)CN(C)C | [C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C] | c15cc(O)ccc14.C2(=O)C3.N3(C)C.CC5.N24 |
CHEMBL4943348 | Cc1ccc2[nH]c(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)nc2c1 | [C][C][=C][C][=C][NH1][C][Branch2][Ring1][P][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][C][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] | Cc1ccc2[nH]c8nc2c1.c19ccc2c(c1)OCO2.N18CCN6CC1.C67=O.N79 |
CHEMBL4943349 | Cc1ccc(N2CC[C@@]3(CCCN(CCc4ccccc4)C3)C2)nn1 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][C][C@@][Branch2][Ring1][Ring2][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][Ring2][Ring1][C][N][=N][Ring2][Ring1][Branch2] | N16CCC2(CCCN5C2)C1.Cc1ccc6nn1.c17ccccc1.C5C7 |
CHEMBL4943350 | CCc1nnc(CNc2ccc(F)c(CC)c2)o1 | [C][C][C][=N][N][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][C][=C][Ring1][=Branch2][O][Ring1][S] | c14ccc(F)c7c1.c15nnc6o1.CC5.C36.N34.C7C |
CHEMBL4943351 | CN1C(=O)[C@H](CC(=O)NCCc2cnn(-c3ccccc3)c2)N(C)C1=O | [C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][Branch1][C][C][C][Ring2][Ring1][Branch2][=O] | CN1C(=O)C6N(C)C1=O.c17cnn8c1.c18ccccc1.C6C4=O.C5C7.N45 |
CHEMBL4943352 | CCc1nc(CN(C)CC(=O)N2CCCC2)cs1 | [C][C][C][=N][C][Branch2][Ring1][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][S][Ring1][S] | c16nc7cs1.N13CCCC1.C5C3=O.N45C.CC6.C47 |
CHEMBL1368194 | Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3nc(C)no3)c(=O)c3cc4c(cc32)OCO4)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][S][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1][O][C][O][Ring1][#Branch1][=C][Ring2][Ring1][P] | n17c(=O)n8c(=O)c2cc3c(cc21)OCO3.Cc1ccc(C)c6c1.c19nc(C)no1.C5(=O)C7.N56.C89 |
CHEMBL1368195 | CN(Cc1ccccc1)C(=O)CCn1c(=O)c2cccn2c2cccnc21 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=C] | n15c(=O)c2cccn2c2cccnc21.c16ccccc1.C3(=O)CC5.CN34.C46 |
CHEMBL4943417 | N#CCNC(=O)c1ccc(C(F)(F)F)[nH]1 | [N][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][Ring1][=Branch2] | c14ccc5[nH]1.C5(F)(F)F.N#CC3.C24=O.N23 |
CHEMBL4943418 | C[C@@H](C(=O)N(C)CCn1ccc2ccccc21)N1CCCC1=O | [C][C@@H1][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O] | n15ccc2ccccc21.N16CCCC1=O.CC6C3=O.N34C.C4C5 |
CHEMBL4943419 | CCOc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1cnn(CC(C)C)c1 | [C][C][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2] | c15ccc(S6(=O)=O)cc17.c18cnn9c1.C9C(C)C.N6(C)C.C23=O.CC4.O45.N27.N38 |
CHEMBL4943420 | Cc1cc(O)c([C@H](c2ccccc2)N2CCC(C)CC2)c(=O)n1Cc1ccccn1 | [C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][#Branch1][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1cc(O)c6c(=O)n14.N13CCC(C)CC1.c17ccccc1.c15ccccn1.C367.C45 |
CHEMBL4943421 | COC(=O)CN(CC(=O)Nc1ccc(C)c(C)c1)Cc1cnn(C)c1 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c17ccc(C)c(C)c1.c18cnn(C)c1.C2(=O)C4.C5C3=O.N456.CO2.N37.C68 |
CHEMBL4943422 | CCOc1ccc(NC(=O)[C@H]2Nc3cc(F)ccc3S(=O)(=O)N2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | C18Nc2cc(F)ccc2S(=O)(=O)N1.c16ccc7cc1.C48=O.CC5.O56.N47 |
CHEMBL4943423 | CN(C)[C@H]1CCN(CC(=O)N(Cc2cccnc2)C2CCCCC2)C1 | [C][N][Branch1][C][C][C@H1][C][C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | C16CCN4C1.c18cccnc1.C17CCCCC1.C4C3=O.CN6C.N357.C58 |
CHEMBL4943424 | Cc1cc(O)cc(=O)n1C[C@@H]1OCCc2ccccc21 | [C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C@@H1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C3C1OCCc2ccccc21.Cc1cc(O)cc(=O)n13 |
CHEMBL4943425 | Cc1nc(-c2cccc(NC(=O)c3cnn4c3OCCC4)c2)cs1 | [C][C][=N][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][=C][S][Ring2][Ring1][#Branch1] | c17cnn2c1OCCC2.c18cccc6c1.Cc1nc8cs1.C57=O.N56 |
CHEMBL4943426 | Cc1cc(-c2ccc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)o2)on1 | [C][C][C][=C][Branch2][Ring1][P][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring1][P][O][N][=Ring2][Ring1][=Branch1] | c16ccc(S4(=O)=O)o1.c15ccc(F)c(Cl)c1.Cc1cc6on1.N45 |
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