ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4930677 | COCCN1CCC[C@@H]1CNC(=O)CNC(=O)OCc1ccccc1 | [C][O][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N18CCCC1%11.c13ccccc1.C4(=O)C%10.C6C8.C25=O.CO6.C9%11.N49.N5%10.O27.C73 |
CHEMBL4930678 | CN(Cc1cscn1)C(=O)Cn1c(C2CCCCC2)nc2ccccc21 | [C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | n15c7nc2ccccc21.C17CCCCC1.c16cscn1.C3(=O)C5.CN34.C46 |
CHEMBL1310470 | CCN(CC)CCNC(=O)c1cccc(NC(=O)C(=O)c2ccccc2NC(C)=O)c1 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][=C][Ring2][Ring1][Branch1] | c14cccc%12c1.c15ccccc1%13.C6(=O)C5=O.N89%10.C%10C%11.C34=O.C7(C)=O.CC8.C9C.N3%11.N6%12.N7%13 |
CHEMBL1310471 | Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCCC(C(=O)NC(C)c2ccccc2)C1 | [C][C][=N][O][C][Branch1][Branch2][/C][=C][/N][Branch1][C][C][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] | Cc1noc(C=CN(C)C)c1S5(=O)=O.N15CCCC6C1.c17ccccc1.C36=O.C47C.N34 |
CHEMBL4937785 | CCn1ccc(C(=O)NCCn2c(C)cnc2COC)n1 | [C][C][N][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=C][N][=C][Ring1][=Branch1][C][O][C][=N][Ring2][Ring1][Ring1] | n18c(C)cnc19.n17ccc6n1.C36=O.C5C8.CC7.N35.C49.O4C |
CHEMBL4937786 | CCN(CC)c1onc(-c2ccccc2)c1CN(C[C@H]1CCCO1)C(=O)COC | [C][C][N][Branch1][Ring1][C][C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][O][C] | c1%10onc4c1%12.c14ccccc1.C1%11CCCO1.C3(=O)C5.N67%10.N389.CC6.C7C.C8%12.C9%11.O5C |
CHEMBL4937787 | O=C1NCC(C2CCOC2)C(=O)N1Cc1cccc(Cl)c1F | [O][=C][N][C][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F] | O=C1NCC(C2CCOC2)C(=O)N13.c14cccc(Cl)c1F.C34 |
CHEMBL4937788 | c1cn(-c2ccc(OC34CCCN(CC3)C4)cc2)cn1 | [C][=C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][O][C][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][Ring1][Branch2][C][=C][Ring1][#C][C][=N][Ring2][Ring1][Ring2] | C125CCCN(CC1)C2.c17ccc6cc1.c1cn7cn1.O56 |
CHEMBL4937789 | O=C(c1ncc2ccccc2c1O)N1CC[C@H](CC(F)(F)F)C1 | [O][=C][Branch1][S][C][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][N][C][C][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] | c14ncc2ccccc2c1O.N13CCC5C1.C5C(F)(F)F.O=C34 |
CHEMBL4937790 | CN1[C@@H](CO)C[C@@H](CNCc2cccn2-c2nccs2)[C@H]1c1ccccc1F | [C][N][C@@H1][Branch1][Ring1][C][O][C][C@@H1][Branch2][Ring1][C][C][N][C][C][=C][C][=C][N][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | CN1C5CC7C19.c19ccccc1F.c16cccn18.c18nccs1.C5O.C37.N34.C46 |
CHEMBL4937791 | NC(=O)c1ccc(O[C@H]2CCOC[C@@H]2NC(=O)c2cccc(N)n2)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C@H1][C][C][O][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] | c18ccc5cc1.C14CCOCC16.c17cccc(N)n1.NC8=O.C37=O.O45.N36 |
CHEMBL1310472 | COc1ccc(CCN(Cc2cc3cc(C)ccc3nc2O)C(C)=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][=Branch2][O][C] | c1%10cc2cc(C)ccc2nc1O.c15ccc9cc16.C9C7.N478.C4(C)=O.CO5.C8%10.O6C |
CHEMBL1310473 | COc1cccc(C(=O)C2CCCN(C/C=C/c3ccccc3OC)C2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][P][=C][Ring2][Ring1][=Branch2] | C=9c1ccccc15.c14cccc8c1.C17CCCN6C1.C78=O.C6C=9.CO4.O5C |
CHEMBL1310476 | N#Cc1cccc(NC(=O)CSc2sc3c(O)cc(O)nc3c2C#N)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][S][C][S][C][=C][Branch1][C][O][C][=C][Branch1][C][O][N][=C][Ring1][Branch2][C][=Ring1][O][C][#N][=C][Ring2][Ring1][Branch2] | c17sc2c(O)cc(O)nc2c1C#N.N#Cc1cccc6c1.C4(=O)C5.N46.S57 |
CHEMBL4937848 | N#CC[C@]1(O)CCN(S(=O)(=O)c2c[nH]c3ncc(Br)cc23)C1 | [N][#C][C][C@][Branch1][C][O][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Ring2][Ring1][Ring1] | S4(=O)(=O)c1c[nH]c2ncc(Br)cc12.C15(O)CCN4C1.N#CC5 |
CHEMBL4937849 | Cc1ccc(O[C@H]2CCN(C(=O)CCc3ccccc3)C2)nn1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][N][=N][Ring2][Ring1][=Branch1] | Cc1ccc5nn1.C16CCN4C1.c17ccccc1.C4(=O)CC7.O56 |
CHEMBL4937850 | Cc1ccc(C)c(CC(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][S][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=C][C][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][C@@H1][Branch1][Ring1][C][O][C][Ring1][S][=C][Ring2][Ring1][#Branch2] | Cc1ccc(C)c8c1.N15CCCN(C)CC1.N14CC6C7C1.C8C4=O.C56.C7O |
CHEMBL4937851 | N#Cc1cccc(C(=O)N2CCCN(c3nc4ccccc4nc3-c3ccccc3)CC2)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][#C] | c16nc2ccccc2nc18.N#Cc1cccc7c1.N15CCCN6CC1.c18ccccc1.C57=O |
CHEMBL4937852 | Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c(c1)OCO2 | [C][N][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | Cn1cc(S4(=O)=O)cc16.c15ccc2c(c1)OCO2.N14CCCCC1.C36=O.N35 |
CHEMBL4937853 | Cc1nn(C)c(N2CCN(c3ncc(Cl)cn3)CC2)c1N | [C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring1][N] | Cc1nn(C)c4c1N.N14CCN5CC1.c15ncc(Cl)cn1 |
CHEMBL4937854 | CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 | [C][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | S4(=O)(=O)c1ccc2c(c1)CCCC2.CN1CCN4CC1 |
CHEMBL3353789 | c1ccc2c(c1)OCc1c(-c3ccsc3)cc(-c3ccsc3)nc1-2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][=C][Ring1][S][Ring2][Ring1][Branch1] | c1ccc2c(c1)OCc1c5cc4nc1-2.c15ccsc1.c14ccsc1 |
CHEMBL1306058 | COc1ccc(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][O] | S6(=O)(=O)c1ccc2c(c1)OCCO2.c15ccc8cc1.C17CCN6CC1.C78=O.CO5 |
CHEMBL1306059 | Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@H](C(=O)O)C(C)C)c(C)c12 | [C][C][=C][O][C][=C][Ring1][Branch1][C][Branch1][C][C][=C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][Branch1][C][C][C][=Ring2][Ring1][Ring1][Ring2][Ring1][Branch2] | Cc1coc2c1c(C)cc1oc(=O)c5c(C)c12.C4(C(=O)O)C(C)C.C5C3=O.N34 |
CHEMBL1306060 | Cc1noc(C)c1C(=O)OCC(=O)NC1CCS(=O)(=O)C1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | Cc1noc(C)c16.C15CCS(=O)(=O)C1.C4C3=O.C26=O.O24.N35 |
CHEMBL4937909 | O=C1NCc2ccc(NCC3CC4CCC3O4)cc21 | [O][=C][N][C][C][=C][C][=C][Branch1][=C][N][C][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][C][=C][Ring1][#C][Ring2][Ring1][C] | O=C1NCc2ccc6cc21.C17CC2CCC1O2.N56.C57 |
CHEMBL4937910 | NC(=O)[C@H]1CCN(C(=O)c2cc(-c3ccccc3)cs2)C1 | [N][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][Ring2][Ring1][C] | C16CCN4C1.c15cc7cs1.c17ccccc1.NC6=O.C45=O |
CHEMBL1306061 | COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(C)sc3c2)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O] | S8(=O)(=O)c1ccc2nc(C)sc2c1.c15cc6cc9c1.C4(=O)C7.N78C.CO5.N49.O6C |
CHEMBL1306062 | CCC(c1nnnn1C(C)(C)C)N1CCN(Cc2ccccc2OC)CC1 | [C][C][C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][N][C][C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][#C] | N14CCN5CC1.c18ccccc13.c17nnnn16.CCC47.C6(C)(C)C.C58.O3C |
CHEMBL1306063 | CC(C)(C)c1ccc(-c2noc(C(=O)NN)n2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][S][C][=N][O][C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][=N][Ring1][=Branch2][C][=C][Ring1][#C] | c14ccc5cc1.c15noc3n1.CC4(C)C.C3(=O)NN |
CHEMBL1306064 | O=C(CN1CCC(n2nnc3ccccc32)CC1)Nc1ccc2c(c1)CCC2 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][C][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][#C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | n17nnc2ccccc21.c16ccc2c(c1)CCC2.N15CCC7CC1.O=C4C5.N46 |
CHEMBL4937969 | Cn1c(CN2CCOC[C@@]23CCOC3)nnc1C1CC1 | [C][N][C][Branch1][S][C][N][C][C][O][C][C@@][Ring1][=Branch1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][S][C][C][C][Ring1][Ring1] | N14CCOCC12CCOC2.Cn1c5nnc16.C16CC1.C45 |
CHEMBL4937970 | COCCN(CC(N)=O)CC(=O)N1CCCCCC1 | [C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | N12CCCCCC1.C5C(N)=O.C6C2=O.C3C4.N456.CO3 |
CHEMBL1306065 | O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.c16ccc(F)cc1.C2(=O)CC5.O=C3C4.O24.S57.N36 |
CHEMBL1308080 | COc1ccc(-c2nc(CSCC(=O)NC3CCN(Cc4ccccc4)CC3)c(C)o2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=N][C][Branch2][Ring1][N][C][S][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Branch1][C][C][O][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C][O][C] | c17ccc6cc18.c16nc%13c(C)o1.C1%12CCN9CC1.c1%14ccccc1.C%11C5=O.CO7.C%10%13.S%10%11.N5%12.C9%14.O8C |
CHEMBL515775 | CCCN(Cc1ccc(Br)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F | [C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Branch1][C][O][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c17ccc(F)cc1F.c16ccc(Br)cc1.C4C7(O)C5.n15cncn1.CCC2.N234.C36 |
CHEMBL516980 | Cc1ccc(CN2CCOC3(C2)CC(C)(C)Oc2ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][C][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][Branch2] | N14CCOC2(C1)CC(C)(C)Oc1ccccc12.Cc1ccc5cc1.C45 |
CHEMBL4938035 | Cc1c(CN(C)C(=O)c2ncn(C(C)(C)C)n2)cnn1C | [C][C][=C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2][C][=N][N][Ring2][Ring1][Ring1][C] | Cc1c7cnn1C.c15ncn6n1.C6(C)(C)C.N34C.C35=O.C47 |
CHEMBL4938036 | c1cc(N2CCN3CCC[C@H]3C2)ncc1-c1nc(C2CC2)no1 | [C][=C][C][Branch1][=C][N][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2][=N][C][=C][Ring1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | N14CCN2CCCC2C1.c1cc4ncc16.c16nc5no1.C15CC1 |
CHEMBL4938037 | COc1cccc(-c2ccc(N3CCCN(C(=O)CN(Cc4ccccc4)C(=O)c4ccc5c(c4)OCO5)CC3)nn2)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][=C][C][=C][C][=C][Branch2][Branch1][C][N][C][C][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring2]... | c1%12ccc2c(c1)OCO2.N1%11CCCN6CC1.c18cccc%14c1.c1%14ccc%11nn1.c1%13ccccc1.C6(=O)C9.N79%10.C7%12=O.CO8.C%10%13 |
CHEMBL4938038 | COc1ccc(-c2cc(C(=O)N[C@@H](C)C(=O)N3CCN(C)CC3)no2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][O][Ring2][Ring1][Ring1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O] | c16ccc%10c7c1.N15CCN(C)CC1.c1%10cc9no1.C8(C)C5=O.C49=O.CO6.N48.O7C |
CHEMBL4938039 | CCN(CC(=O)N1CCc2sccc2C1COc1ccc(C(C)C)cc1)CC(O)c1ccccc1 | [C][C][N][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCc2sccc2C1C4.c15ccc9cc1.c1%10ccccc1.C7C3=O.C8C%10O.N678.C9(C)C.CC6.O45 |
CHEMBL4938040 | CO[C@H]1CN(c2ncnc3ccccc23)C[C@@H]1O | [C][O][C@H1][C][N][Branch1][#C][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C@@H1][Ring1][#C][O] | c15ncnc2ccccc12.C14CN5CC1O.CO4 |
CHEMBL1308277 | CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | S7(=O)(=O)c1cccc2cccnc12.c16ccccc18.C19CCN7CC1.C49=O.CC5.O56.N48 |
CHEMBL1308278 | O=C(O)/C=C/c1ccc(OCc2cccc(F)c2)cc1 | [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][#C] | C=5c1ccc4cc1.c16cccc(F)c1.O=C(O)C=5.O34.C36 |
CHEMBL1308279 | CCCCCN(C(=O)CCC(=O)OCc1ccccc1C(F)(F)F)c1c(N)n(CCCC)c(=O)[nH]c1=O | [C][C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][C][N][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][NH1][C][Ring1][N][=O] | c16c(N)n7c(=O)[nH]c1=O.C3(=O)CCC2=O.c18ccccc19.CCCCC5.C9(F)(F)F.C7CCC.N356.O24.C48 |
CHEMBL1308281 | O=C(CNS(=O)(=O)c1ccc(Br)cc1)NC1CCCC1 | [O][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][Branch1] | S4(=O)(=O)c1ccc(Br)cc1.C15CCCC1.O=C2C3.N34.N25 |
CHEMBL1308408 | O=c1c(-c2nc3ccccc3s2)cccn1Cc1ccc(Cl)cc1 | [O][=C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][C][=C][N][Ring1][#C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16nc2ccccc2s1.O=c1c6cccn14.c15ccc(Cl)cc1.C45 |
CHEMBL1308409 | COc1ccc(C(=O)C2CCCN(Cc3cccc(C)n3)C2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2] | c14ccc8c5c1.C17CCCN6C1.c19cccc(C)n1.C78=O.CO4.C69.O5C |
CHEMBL1310657 | CCC(C)(C)NC(=O)C(c1cccs1)N(C(=O)c1cc[nH]n1)c1ccccc1 | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.CCC4(C)C.C2(=O)C58.c18cccs1.c17cc[nH]n1.N356.C37=O.N24 |
CHEMBL4938159 | c1nnc(C(NCC2CC3CCC2C3)C2CCCCC2)[nH]1 | [C][=N][N][=C][Branch2][Ring1][=Branch2][C][Branch1][=C][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][NH1][Ring2][Ring1][Branch1] | C18CC2CCC1C2.C17CCCCC1.c1nnc6[nH]1.C467.N45.C58 |
CHEMBL4938160 | O=C(N[C@H]1CCN2C(=O)c3cc(/C=C/c4ccccc4)ccc3NC(=O)[C@H]12)c1cnccn1 | [O][=C][Branch2][Ring2][#Branch2][N][C@H1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1] | C16CCN2C(=O)c3cc(C=8)ccc3NC(=O)C12.C=8c1ccccc1.c17cnccn1.O=C57.N56 |
CHEMBL4938161 | Cc1cn(CCn2cnc(-c3ccccc3)c2-c2ccc3ccccc3n2)nn1 | [C][C][=C][N][Branch2][Ring2][C][C][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][N][=N][Ring2][Ring1][N] | c16ccc2ccccc2n1.n15cnc7c16.Cc1cn4nn1.c17ccccc1.C4C5 |
CHEMBL4938162 | O=c1c2ccccc2ncn1C[C@@H](O)CC1CCCC1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][C][C@@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch1] | O=c1c2ccccc2ncn13.C3C(O)C4.C14CCCC1 |
CHEMBL4938163 | N#Cc1c(N)nc2c(c1-c1cc3ccccc3o1)[C@@H]1CC[C@H](C2)N1 | [N][#C][C][=C][Branch1][C][N][N][=C][C][=Branch1][P][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][P][N][Ring1][=Branch1] | N#Cc1c(N)nc2c(c14)C1CCC(C2)N1.c14cc2ccccc2o1 |
CHEMBL4938164 | CC(=O)N1c2ccccc2C[C@H]1c1nc(C(C)(C)c2ccc(Cl)cc2)no1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][C][=N][C][Branch2][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][#C] | N13c2ccccc2CC16.c15ccc(Cl)cc1.c16nc4no1.C45(C)C.CC3=O |
CHEMBL4938165 | COc1ccc(OCC(=O)NC2CCN(c3nc4c(s3)c(C)nn4-c3ccc(F)cc3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][S][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][P] | c19nc2c(s1)c(C)nn2%11.c17ccc8cc1.C1%10CCN9CC1.c1%11ccc(F)cc1.C6C5=O.CO7.O68.N5%10 |
CHEMBL4938166 | CCN(Cc1cnn(C)c1)Cc1sccc1C | [C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][S][C][=C][C][=Ring1][Branch1][C] | c16cnn(C)c1.c15sccc1C.N234.CC2.C36.C45 |
CHEMBL4938167 | CN(C)C(=O)c1ccc(NCCNC(=O)OC(C)(C)C)c(N)c1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=C][Ring2][Ring1][C] | c19ccc8c(N)c1.C5(C)(C)C.CN3C.C39=O.C6C7.C24=O.N68.N47.O25 |
CHEMBL1310658 | Cc1ccc(S(=O)(=O)CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][=N][C][=C][Ring2][Ring1][#Branch2] | Cc1ccc(S(=O)(=O)CC4=O)cc1.c15nc2ccc(S(N)(=O)=O)cc2s1.N45 |
CHEMBL1310659 | COc1cccc(-c2nc(C(N)=O)c3nc(O)n(-c4cccc(Cl)c4)c3n2)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][=C][Branch1][C][O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2][O][C] | c19nc7c2nc(O)n8c2n1.c15cccc9c16.c18cccc(Cl)c1.C7(N)=O.CO5.O6C |
CHEMBL1310660 | COc1ccc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][=C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | c16ccc8cc1.c17cccc%10c1.c1%10nnc9o1.c19ccco1.C58=O.CO6.N57 |
CHEMBL4938227 | COCCN(Cc1ccc(C)o1)C(=O)c1ccon1 | [C][O][C][C][N][Branch1][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1] | c17ccc(C)o1.c16ccon1.C3C4.N245.C26=O.CO3.C57 |
CHEMBL4938228 | Cc1cc(C)nc(CCNC(=O)[C@H]2CC(=O)N(C)C2(C)C)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=N][Ring2][Ring1][Branch1] | C15CC(=O)N(C)C1(C)C.Cc1cc(C)nc6n1.C6C4.C35=O.N34 |
CHEMBL4938229 | CCS(=O)(=O)c1ccc2oc(-c3cc(C)ccc3OS(=O)(=O)c3ccc(C)cc3)nc2c1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][Branch2][Ring1][#C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] | CCS(=O)(=O)c1ccc2oc5nc2c1.O4S(=O)(=O)c1ccc(C)cc1.c15cc(C)ccc14 |
CHEMBL4938230 | CN1CCN(C(=O)[C@@]2(C)CC2(Cl)Cl)CC1 | [C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl][C][C][Ring1][=C] | CN1CCN3CC1.C14(C)CC1(Cl)Cl.C34=O |
CHEMBL4938231 | COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccccc2F)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][O] | c15ccc(C2c3[nH]c4ccccc4c3CCN26)cc1.c17ccccc1F.CO5.C67 |
CHEMBL4938232 | O=S(=O)(Nc1cccc2c1CCCC2)c1ccc2c(c1)OCCO2 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | O=S3(=O)c1ccc2c(c1)OCCO2.c14cccc2c1CCCC2.N34 |
CHEMBL4938233 | CCCCOc1ccc(-c2cc3c4nnc(CCC(=O)NC5CCCC5)n4ccn3n2)cc1 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][=C][C][=N][N][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][Ring1][#C][C][=C][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | c1%11cc2c3nnc%10n3ccn2n1.c18ccc%11cc1.C%10CC6=O.C19CCCC1.CCCC7.O78.N69 |
CHEMBL4938235 | C[C@@H](c1nccs1)N1C(=O)c2cccc(N3CCN(CCCc4ccccc4)CC3)c2C1=O | [C][C@@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O] | N17C(=O)c2cccc6c2C1=O.N16CCN5CC1.c19ccccc1.c18nccs1.C5CC9.CC78 |
CHEMBL4938236 | COc1cc2nc(N(C)C)c(CN(CCc3ccc(F)cc3)C(=O)CCn3ccc(C)n3)cc2c(OC)c1OC | [C][O][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Branch2][Ring2][C][C][N][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][Ring2][O][C] | c16cc2nc%11c%13cc2c7c18.c15ccc(F)cc1.n1%12ccc(C)n1.C4(=O)CC%12.N%11(C)C.N49%10.C%10C5.CO6.C9%13.O7C.O8C |
CHEMBL4938237 | CCOc1cc(C2C3C(=O)N(c4ccc(Cl)cc4)C(=O)C3ON2c2ccccc2)ccc1OCc1ccccc1 | [C][C][O][C][=C][C][Branch2][Ring2][Branch2][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][=C][O][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C1%11C2C(=O)N%10C(=O)C2ON1c1ccccc1.c17cc%11ccc18.c1%10ccc(Cl)cc1.c19ccccc1.CC5.O57.O68.C69 |
CHEMBL1310662 | c1ccc(C2=NN=C(NCc3ccc4c(c3)OCO4)SC2)cc1 | [C][=C][C][=C][Branch2][Ring1][=N][C][=N][N][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c1ccc(C2=NN=C(N5)SC2)cc1.c16ccc2c(c1)OCO2.C56 |
CHEMBL1310663 | O=C(Nc1cccc(O)c1)c1ccc(C(=O)c2ccccc2)o1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N] | c14cccc(O)c1.c15ccc6o1.c17ccccc1.O=C35.C67=O.N34 |
CHEMBL1310671 | COc1ccc(-c2noc(=O)n2Cc2ccccc2Cl)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][O][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring2][Ring1][Ring2] | c13ccc6cc1.c16noc(=O)n14.c15ccccc1Cl.CO3.C45 |
CHEMBL1306197 | CSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(Cl)c1 | [C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][/C][=C][Branch1][Ring1][\C][#N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14nc2ccccc2cc1C=3.C=3(C#N)c1cccc(Cl)c1.CS4 |
CHEMBL1306198 | Cc1cc(NC(=O)CCl)n(-c2nc3ccccc3s2)n1 | [C][C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][Cl][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][=Ring2][Ring1][Ring1] | c16nc2ccccc2s1.Cc1cc5n6n1.C4(=O)CCl.N45 |
CHEMBL4938283 | CC1(C)CCC(NC(=O)c2ncoc2C2CC2)(C(N)=O)CC1 | [C][C][Branch1][C][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring2][Ring1][Branch1] | CC1(C)CCC46CC1.c15ncoc17.C35=O.C17CC1.C6(N)=O.N34 |
CHEMBL1306199 | N#Cc1c(NC(=O)c2ccccc2Cl)n(Cc2ccccc2)c2nc3ccccc3nc12 | [N][#C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=C][Ring1][#Branch2] | N#Cc1c5n7c2nc3ccccc3nc12.c16ccccc1Cl.c18ccccc1.C46=O.N45.C78 |
CHEMBL1306200 | O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c17ccccc1.O=C3C7.C5C2=O.C4C6=O.N35.O24 |
CHEMBL1306201 | COCCSc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1 | [C][O][C][C][S][C][=N][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][S][Ring2][Ring1][Branch1] | C1%10CCN5CC1.c1%11nnc8s1.c19ccco1.C6C7.C4%10=O.C59=O.CO6.S7%11.N48 |
CHEMBL1306202 | COCCCNC(=O)/C(C#N)=C/c1c(N2CCCCCC2)nc2ccccn2c1=O | [C][O][C][C][C][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][P][=O] | C=7c1c6nc2ccccn2c1=O.N16CCCCCC1.C3(=O)C=7C#N.C4CC5.CO4.N35 |
CHEMBL4938344 | C[C@H](O)CC(C)(C)CNC(=O)NCc1cc(C(F)(F)F)on1 | [C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][N][=Ring1][=Branch2] | CC(O)CC(C)(C)C4.c16cc7on1.C7(F)(F)F.C23=O.N24.N35.C56 |
CHEMBL4938345 | O=C(CCn1nnc2cc(-c3noc(-c4ccc(F)c(F)c4)n3)ccc21)N1CCCCC1 | [O][=C][Branch2][Ring2][N][C][C][N][N][=N][C][=C][C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | n16nnc2cc7ccc21.c18ccc(F)c(F)c1.c17noc8n1.N15CCCCC1.O=C5CC6 |
CHEMBL4938346 | Cc1nc(C)c(CNC(=O)c2ccc(C(C)C)nc2)o1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][O][Ring2][Ring1][Ring1] | Cc1nc(C)c6o1.c15ccc7nc1.C35=O.C7(C)C.C46.N34 |
CHEMBL4938347 | COCc1ccccc1CNCc1cnc(-c2ccccc2)s1 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | c17ccccc18.c16cnc9s1.c19ccccc1.CO3.C37.C48.N45.C56 |
CHEMBL4938348 | COCCN1CC2(CCC1=O)CCN(c1nc(C)cc(C)n1)CC2 | [C][O][C][C][N][C][C][Branch1][#Branch1][C][C][C][Ring1][=Branch1][=O][C][C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring2][Ring1][C] | N15CC2(CCC1=O)CCN4CC2.c14nc(C)cc(C)n1.C3C5.CO3 |
CHEMBL4938349 | C[C@]1(NC(=O)Nc2cccc3ccsc23)CCOC1 | [C][C@][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1][C][C][O][C][Ring2][Ring1][C] | c17cccc2ccsc12.CC16CCOC1.C45=O.N46.N57 |
CHEMBL517507 | Cc1ccc(C(=O)NC2CCC2)cc1-c1ccc(C(=O)NCC2CC2)cc1 | [C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring2][C][=C][Ring1][=N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] | Cc1ccc7cc1%10.c1%10ccc8cc1.C16CCC1.C37=O.C48=O.C19CC1.N36.N45.C59 |
CHEMBL517662 | Oc1ccccc1CNc1ncnc2c1ncn2C1CCCO1 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][C][C][O][Ring1][Branch1] | c14ncnc2c1ncn26.Oc1ccccc15.C16CCCO1.C35.N34 |
CHEMBL515735 | COc1ccc(/C=C/c2nc3ccccc3n3cnnc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][/C][=C][/C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | C=5c1nc2ccccc2n2cnnc12.c14ccc(C=5)cc1.CO4 |
CHEMBL518056 | CNCCCNC[C@H]1O[C@@H](n2c(NC)nc3c(N)ncnc32)[C@H](O)[C@@H]1O | [C][N][C][C][C][N][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][N][C][Branch1][Ring1][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][N][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O] | n19c7nc2c(N)ncnc21.C18OC9C(O)C1O.C4CC5.CN4.N56.C68.N7C |
CHEMBL4942825 | Cc1cc(NC(=O)CN2CCCC3CCCCC32)no1 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][=N][O][Ring2][Ring1][Ring1] | N15CCCC2CCCCC21.Cc1cc6no1.C4(=O)C5.N46 |
CHEMBL4942826 | CCc1nc2c(c(NC[C@H]3CCOC3)n1)CCN(Cc1ccoc1)CC2 | [C][C][C][=N][C][=C][Branch1][S][C][Branch1][#Branch2][N][C][C@H1][C][C][O][C][Ring1][Branch1][=N][Ring1][=N][C][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] | c17nc6c2c(n1)CCN5CC2.C18CCOC1.c19ccoc1.CC7.N46.C48.C59 |
CHEMBL4942827 | CN(C)c1ccc(NC(=O)Cc2cnn(-c3ccccc3)c2)cn1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=N][Ring2][Ring1][Branch1] | c15ccc6cn1.c17cnn8c1.c18ccccc1.C4(=O)C7.CN5C.N46 |
CHEMBL4942828 | O=C(N[C@H]1CCc2ccccc21)N1CCN(c2nccs2)CC1 | [O][=C][Branch1][#C][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | N3C1CCc2ccccc21.N14CCN5CC1.c15nccs1.O=C34 |
CHEMBL1206799 | O=C(O)C1=C([C@H]2CCCO2)S[C@@H]2[C@@H](C(=O)NCc3ccccc3)CC(=O)N12 | [O][=C][Branch1][C][O][C][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][S][C@@H1][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][Ring1][S] | O=C(O)C1=C(C2CCCO2)SC2C6CC(=O)N12.c17ccccc1.C46=O.N45.C57 |
CHEMBL1369521 | COc1ccc(-c2nc3n(n2)C(c2ccncc2)C(C(N)=O)=C(C)N3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][C][N][Ring1][P][C][=C][Ring2][Ring1][=Branch2] | c15nc2n(n1)C(c1ccncc1)C(C(N)=O)=C(C)N2.c14ccc5cc1.CO4 |
CHEMBL1369522 | Cc1noc(C)c1S(=O)(=O)N(CCc1ccccc1)Cc1ccccc1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1noc(C)c1S4(=O)=O.c15ccccc1.c16ccccc1.N234.C2C5.C36 |
CHEMBL4942871 | CCC(C)NC(=O)C(C)Oc1ccc(Br)cc1 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.C2(=O)C3C.CCC5C.N25.O34 |
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