SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1nc(-n2cccc2)sc1C(=O)Nc1nccs1 | 218358 | [C][C][N][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cc1nc6sc15.n16cccc1.c14nccs1.C35=O.N34 |
COC(=O)c1cccc(C(=O)NCC2COc3ccccc3O2)c1 | 1823600 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | C19COc2ccccc2O1.c17cccc8c1.C47=O.C58=O.CO4.N56.C69 |
COC(=O)c1cc(NC(=O)c2ccc3nncn3c2)cc(C)c1C | 893642 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][=C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C] | c17cc6cc(C)c1C.c18ccc2nncn2c1.C47=O.C58=O.CO4.N56 |
CCN(Cc1cccc(F)c1)C(=O)c1ccc(N2CCCC2=O)cc1 | 298104 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c17cccc(F)c1.c16ccc8cc1.N18CCCC1=O.N345.C36=O.CC4.C57 |
CN(Cc1cc(-c2cccs2)n[nH]1)C(=O)c1onc2ccccc12 | 918881 | [C][N][Branch2][Ring1][C][C][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][=Branch1][C][=O][C][O][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] | c15onc2ccccc12.c16cc7n[nH]1.c17cccs1.CN34.C35=O.C46 |
O=C(CCCNC(=O)C1CC1)Nc1ccc(Br)cc1O | 1880411 | [O][=C][Branch1][=C][C][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O] | c15ccc(Br)cc1O.O=C2CCC4.C36=O.C16CC1.N34.N25 |
CC(=O)Nc1ccc(O)c(C(=O)NC2CCCc3ccccc32)c1 | 753149 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | N5C1CCCc2ccccc21.c16ccc(O)c7c1.CC4=O.C57=O.N46 |
Cc1nnc(-c2ccccc2CCOc2ccc(F)cc2)o1 | 1403916 | [C][C][=N][N][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch1] | c16ccccc15.c14ccc(F)cc1.Cc1nnc6o1.C5C3.O34 |
CC(=O)N(C)CC(=O)Nc1ccccc1C(C)O | 701577 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][O] | c15ccccc16.C4C3=O.CC2=O.N24C.C6(C)O.N35 |
Cc1cccc(C)c1NC(=O)CNC(=O)Cc1ccccc1Cl | 296597 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1cccc(C)c15.c16ccccc1Cl.C2(=O)C4.C3(=O)C6.N25.N34 |
Clc1ccccc1OCc1nc(-c2ccncc2)no1 | 21688 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | Clc1ccccc14.c15nc6no1.c16ccncc1.O34.C35 |
Cn1nccc1C(=O)Nc1nc2ccc(Br)cc2s1 | 255660 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c14nc2ccc(Br)cc2s1.Cn1nccc15.C35=O.N34 |
N#CC1(C(=O)Nc2ccc(Cl)cc2Cl)CC1 | 403245 | [N][#C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][=C] | c14ccc(Cl)cc1Cl.N#CC15CC1.C35=O.N34 |
C=CCNC(=O)c1csc(Nc2ccc(OCC)cc2)n1 | 188624 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#C][N][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][=N][Ring1][#C] | c18ccc5cc1.c19csc7n1.C=CC6.C39=O.N36.N78.O45.C4C |
CN(Cc1ccccc1F)C(=O)CN1CCCCC1=O | 1933740 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O] | c15ccccc1F.N14CCCCC1=O.C2(=O)C4.CN23.C35 |
CNC(=O)c1ccc(CNc2ccccc2-n2nc(C)cc2C)cc1 | 1382842 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1] | c16ccc7cc1.c15ccccc18.n18nc(C)cc1C.C36=O.CN3.C47.N45 |
OCc1ccc(OCCOc2ccc(F)c(F)c2)cc1 | 1822261 | [O][C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c16ccc(F)c(F)c1.c17ccc5cc1.C3C4.OC7.O35.O46 |
CCc1nnc(-c2cccn2CC(=O)Nc2ccc(Cl)cc2)o1 | 866019 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch1] | c14ccc(Cl)cc1.c16nnc7o1.c17cccn15.C5C3=O.CC6.N34 |
CCn1nccc1C(=O)Nc1nc2c(C)c(C)ccc2s1 | 257131 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][=C][Ring1][Branch2][S][Ring1][O] | c14nc2c(C)c(C)ccc2s1.n16nccc15.C35=O.CC6.N34 |
Cc1ccc(OCC(=O)N2CCC(OCc3nc(C)no3)CC2)cc1 | 1574313 | [C][C][=C][C][=C][Branch2][Ring1][=N][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8cc1.N14CCC7CC1.c19nc(C)no1.C5C4=O.O58.O67.C69 |
Cc1nn(C)c(C)c1CC(=O)N(C)Cc1cc(Cl)cc(Cl)c1 | 1829397 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | Cc1nn(C)c(C)c14.c15cc(Cl)cc(Cl)c1.C4C2=O.N23C.C35 |
O=C(Nc1cccc2cccnc12)N(CCO)Cc1cccnc1 | 944228 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17cccc2cccnc12.c18cccnc1.O=C34.N456.C5CO.N37.C68 |
Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccccc3C)CC2)cc1 | 1587747 | [C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)C26CC2)cc1.c15ccccc1C.C46=O.N45 |
Cc1cc(NC(=O)Cn2nnc3ccccc32)ncc1Br | 1217427 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][C][=C][Ring2][Ring1][Ring1][Br] | n16nnc2ccccc21.Cc1cc5ncc1Br.C4(=O)C6.N45 |
CC(C)CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1 | 585103 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][C][Ring1][S] | c15ccc(Cl)cc1F.N13CCN4CC1.CC(C)CC3=O.C45=O |
O=C(Nc1nncs1)c1cccc2cccnc12 | 342889 | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cccc2cccnc12.c14nncs1.O=C35.N34 |
Nc1cccc(NC(=O)CCOc2ccc3c(c2)OCO3)c1 | 327537 | [N][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c16ccc2c(c1)OCO2.Nc1cccc7c1.C4(=O)CC5.N47.O56 |
CCn1ccc2cc(S(=O)(=O)N3CCNCC3)ccc21 | 692802 | [C][C][N][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][C] | n15ccc2cc(S4(=O)=O)ccc21.N14CCNCC1.CC5 |
Cc1cc(C)c(C#N)c(SCC(=O)N2CCc3ccccc32)n1 | 246866 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)c(C#N)c6n1.N14CCc2ccccc21.C5C4=O.S56 |
O=C(CCCc1cccs1)N1CCOc2ccc(F)cc21 | 1308180 | [O][=C][Branch1][O][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] | N13CCOc2ccc(F)cc21.O=C3CCC4.c14cccs1 |
Cc1cc(Cl)c(C)c(S(=O)(=O)N2CCC(O)C2)c1Cl | 1851320 | [C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][=C][Ring1][P][Cl] | Cc1cc(Cl)c(C)c(S3(=O)=O)c1Cl.N13CCC(O)C1 |
CC1COCC(C)N1Cc1cccc(NC(=O)OC(C)(C)C)c1 | 1364804 | [C][C][C][O][C][C][Branch1][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C] | CC1COCC(C)N15.c17cccc6c1.C4(C)(C)C.C23=O.C57.N36.O24 |
COc1ccc(NC(=O)c2oc3c(c2C)C(=O)CCC3)cc1 | 1793240 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][Branch1][C][=Ring1][Branch1][C][C][=Branch1][C][=O][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c17oc2c(c1C)C(=O)CCC2.c15ccc6cc1.C47=O.CO5.N46 |
CC(CCc1ccco1)NC(=O)c1cccc2c1SCCC2=O | 341666 | [C][C][Branch1][#Branch2][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][C][Ring1][=Branch1][=O] | c15cccc2c1SCCC2=O.CC4CC6.c16ccco1.C35=O.N34 |
COCCn1nc(C)c(NCc2nc3ccccc3n2C)c1C | 1924138 | [C][O][C][C][N][N][=C][Branch1][C][C][C][Branch1][P][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C] | c18nc2ccccc2n1C.n17nc(C)c6c1C.C4C7.CO4.N56.C58 |
CC(C)c1cc(N)cc2c(CC(=O)NC(C)(C)CO)noc12 | 1132979 | [C][C][Branch1][C][C][C][=C][C][Branch1][C][N][=C][C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][=N][O][C][Ring2][Ring1][Ring1][=Ring1][=C] | c16cc(N)cc2c5noc12.C4(C)(C)CO.C5C3=O.CC6C.N34 |
Cc1cc(NC(=O)c2cnn(C)c2)c2ncccc2c1 | 1411519 | [C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1cc4c2ncccc2c1.c15cnn(C)c1.C35=O.N34 |
N#Cc1ccccc1Sc1ccccc1C(=O)NCC1CCCO1 | 420259 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | N#Cc1ccccc16.c17ccccc14.C15CCCO1.C24=O.S67.N23.C35 |
Cc1ccc(C(=O)Nc2cc3c(cc2N)OCO3)cc1 | 481718 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][O][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c15cc2c(cc1N)OCO2.Cc1ccc6cc1.C46=O.N45 |
CC(C)Cc1nnc(NC(=O)N2CCCCCC2)s1 | 1649308 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][S][Ring1][#C] | N14CCCCCC1.c16nnc5s1.CC(C)C6.C34=O.N35 |
COC(=O)c1cccc(NC(=O)NC(C)(C)C)c1C | 1565620 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][C] | c17cccc6c1C.C5(C)(C)C.C27=O.C34=O.CO2.N36.N45 |
CC(C)Oc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1 | 1773326 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.c17cccc9c1.N19CCCC1=O.CC5C.C48=O.O56.N47 |
CCS(=O)(=O)N1CCC(O)C1Cc1ccccc1 | 1493184 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CCC(O)C13.c14ccccc1.CCS2(=O)=O.C34 |
CC(Cc1ccccc1F)NC(=O)C1(C)CC1(Cl)Cl | 665023 | [C][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Cl][Cl] | c15ccccc1F.C14(C)CC1(Cl)Cl.CC3C5.C24=O.N23 |
CC(C)C(NC(=O)c1ccccn1)c1ccc2c(c1)OCCO2 | 295592 | [C][C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.c15ccccn1.CC(C)C46.C35=O.N34 |
Cc1nc(CCNC(=O)COc2ccccc2O)cs1 | 1541815 | [C][C][=N][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][S][Ring2][Ring1][Ring1] | c15ccccc1O.Cc1nc7cs1.C3(=O)C4.C7C6.N36.O45 |
CC1C(=O)N(c2ccc(Cl)cc2)CCN1C(=O)c1cccc(F)c1 | 1815709 | [C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | CC1C(=O)N5CCN13.c15ccc(Cl)cc1.c14cccc(F)c1.C34=O |
CC(Sc1c(Cl)cccc1Cl)C(=O)NC1CC1 | 124059 | [C][C][Branch1][=C][S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c15c(Cl)cccc1Cl.CC3C2=O.C14CC1.S35.N24 |
COCCNC(=O)c1cc(-c2ccccn2)nc2ncccc12 | 1170410 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=N][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c16cc7nc2ncccc12.c17ccccn1.C4C5.C36=O.CO4.N35 |
COc1cccc(-c2nnc(SCCn3cccn3)n2C)c1 | 809544 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][O][S][C][C][N][C][=C][C][=N][Ring1][Branch1][N][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c14cccc8c1.c18nnc7n1C.n16cccn1.C5C6.CO4.S57 |
Cc1cnc(N2CCC3(CC2)OCC(=O)NC3C)nc1 | 1512639 | [C][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][N][=C][Ring2][Ring1][Ring1] | N14CCC2(CC1)OCC(=O)NC2C.Cc1cnc4nc1 |
CC(C)c1nc(CNc2cc(N3CCCC3=O)ccc2Cl)no1 | 1902660 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl][=N][O][Ring2][Ring1][Ring2] | c15cc8ccc1Cl.c16nc7no1.N18CCCC1=O.CC6C.C47.N45 |
Cc1cccc(CNC(=O)COc2ccc(F)cc2)c1 | 386519 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc7c1.c15ccc(F)cc1.C3(=O)C4.C67.N36.O45 |
CCn1ncc(-c2ccc3c(c2)OCCO3)c1C(=O)OC | 918010 | [C][C][N][N][=C][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring1][#C][C][=Branch1][C][=O][O][C] | c17ccc2c(c1)OCCO2.n16ncc7c15.C45=O.CC6.O4C |
CCOCCNC(=O)c1ccc(N(C)C)c(F)c1 | 689487 | [C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][F][=C][Ring1][#Branch2] | c17ccc6c(F)c1.C4C5.C27=O.N6(C)C.CC3.O34.N25 |
O=C(c1ccoc1)N1CCc2ccc(Cl)cc2C1 | 1387271 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O] | N13CCc2ccc(Cl)cc2C1.c14ccoc1.O=C34 |
CC(Sc1nncn1C)C(=O)NCCCN1CCCCCC1=O | 610286 | [C][C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O] | N15CCCCCC1=O.c16nncn1C.CC4C2=O.C3CC5.S46.N23 |
CC(C)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 | 1773989 | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=N][Ring1][N] | c15cc(=O)n2cc(Br)ccc2n1.CC(C)C3=O.O34.C45 |
CC(c1ccncc1)N1CCCC(c2ccn[nH]2)C1 | 1017071 | [C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][Ring1][O] | N13CCCC5C1.c14ccncc1.c15ccn[nH]1.CC34 |
CCC(CO)NS(=O)(=O)c1cc(Cl)ccc1C | 465914 | [C][C][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C] | S3(=O)(=O)c1cc(Cl)ccc1C.CCC2CO.N23 |
COC(CNC(=O)c1cccnc1)c1ccc(C)s1 | 1930635 | [C][O][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | c15cccnc1.c16ccc(C)s1.C36C4.C25=O.CO3.N24 |
Nc1ccc2oc(C(=O)NCCCO)cc(=O)c2c1 | 1132564 | [N][C][=C][C][=C][O][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][O][=C][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][C] | Nc1ccc2oc5cc(=O)c2c1.C4CCO.C35=O.N34 |
CN(C)C(=O)N1CCC(F)(F)C2(CCN(Cc3ccccn3)C2)C1 | 1516316 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch2][Ring1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][Ring2][Ring1][Ring1] | N15CCC(F)(F)C2(CCN6C2)C1.c17ccccn1.CN4C.C45=O.C67 |
COc1cc(C)c(C(=O)Nc2ccc(-n3ccnn3)cc2)cc1OC | 1297836 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] | c15cc(C)c8cc16.c17ccc9cc1.n19ccnn1.C48=O.CO5.N47.O6C |
CCOC(=O)CC(C)CNC(=O)c1cc2ccccc2o1 | 1351416 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17cc2ccccc2o1.C3(=O)CC(C)C6.C47=O.CC5.O35.N46 |
COC(=O)c1c(NC(=O)c2ccncc2F)sc2c1CCCC2 | 1179812 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][S][C][=C][Ring1][#C][C][C][C][C][Ring1][=Branch1] | c16c5sc2c1CCCC2.c17ccncc1F.C36=O.C47=O.CO3.N45 |
CCNC(=O)NC(C)c1ccc(Cl)cc1Cl | 252249 | [C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c16ccc(Cl)cc1Cl.C23=O.C56C.CC4.N24.N35 |
COC(=O)c1ccc(CNC(=O)c2csc(C)n2)cc1 | 682117 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | c17ccc8cc1.c16csc(C)n1.C37=O.C46=O.CO3.C58.N45 |
CC1CN(C(=O)c2cnc3onc(CC(C)(C)C)c3c2)CC(C)(C)O1 | 1683734 | [C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][N][=C][O][N][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring1][=C][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Branch2] | c15cnc2onc6c2c1.CC1CN4CC(C)(C)O1.C6C(C)(C)C.C45=O |
CN1C(=O)CCC2(CNC(=O)c3ccc4ccccc4n3)CCCC12 | 1574412 | [C][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][C][C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1] | CN1C(=O)CCC28CCCC12.c17ccc2ccccc2n1.C57=O.C68.N56 |
CC(=O)Nc1cccc(C(=O)NCc2cccc(OCC(C)C)c2)c1 | 1670174 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][Ring1][O][=C][Ring2][Ring1][Branch1] | c18cccc9c1.c1%10cccc6c1.C5C(C)C.CC3=O.C49=O.N38.N47.C7%10.O56 |
Cc1cccc(OC2CCN(C(=O)c3ccn(C)n3)CC2)c1 | 1025712 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Branch1] | Cc1cccc6c1.C15CCN4CC1.c17ccn(C)n1.C47=O.O56 |
CNS(=O)(=O)c1ccc(C(=O)NC2(C)Cc3ccccc3C2)cc1 | 1434029 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | S6(=O)(=O)c1ccc7cc1.C15(C)Cc2ccccc2C1.C47=O.CN6.N45 |
O=C(Nc1n[nH]c(C2CCC2)n1)c1ccc2cc[nH]c2c1 | 1562867 | [O][=C][Branch1][P][N][C][=N][NH1][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring1][=Branch2][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c15ccc2cc[nH]c2c1.c14n[nH]c6n1.C16CCC1.O=C35.N34 |
CNC(=O)C1CCN(C(=O)c2cc(C3CC3)nn2C(C)(C)C)CC1 | 831442 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2] | C17CCN5CC1.c16cc9nn18.C8(C)(C)C.C47=O.C56=O.C19CC1.CN4 |
CC(C)C(NC(=O)c1cnccc1Cl)c1nnc2ccccn12 | 536540 | [C][C][Branch1][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][Cl][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16nnc2ccccn12.c15cnccc1Cl.CC(C)C46.C35=O.N34 |
Cc1ccc2oc(SCC(=O)Nc3nc(C)c(C)s3)nc2c1 | 605465 | [C][C][=C][C][=C][O][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2oc7nc2c1.c16nc(C)c(C)s1.C5C4=O.S57.N46 |
CCc1noc(CC)c1CC(=O)NCc1csc(C(C)(C)C)n1 | 1297987 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2] | c14noc5c18.c16csc7n1.C8C2=O.C7(C)(C)C.CC4.C5C.N23.C36 |
CCN(CC)C(=O)C(C)S(=O)(=O)c1ccc(C(C)C)cc1 | 829446 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | C2(=O)C(C)S(=O)(=O)c1ccc5cc1.N234.C5(C)C.CC3.C4C |
CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)CCC3)c1C | 124696 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][C] | c15ccc2c(c1)CCC2.c17c(C)[nH]c6c1C.CC7=O.C46=O.N45 |
O=C(Nc1nc(C(=O)Nc2ccc(Cl)cc2)co1)c1ccccc1 | 965050 | [O][=C][Branch2][Ring1][O][N][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][O][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc(Cl)cc1.c15nc7co1.c18ccccc1.O=C38.C47=O.N35.N46 |
CCOC(=O)c1nc(NCc2ccccc2F)c2ccccc2n1 | 85077 | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c17nc6c2ccccc2n1.c18ccccc1F.C37=O.CC4.O34.N56.C58 |
CCOC(=O)c1ccsc1NC(=O)c1cnc2ccccc2n1 | 510590 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c17cnc2ccccc2n1.c18ccsc16.C38=O.C47=O.CC5.O35.N46 |
CC(=O)NCCCC(=O)N1CCc2cc(Br)ccc21 | 682699 | [C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N14CCc2cc(Br)ccc21.C5CCC4=O.CC3=O.N35 |
NC(=O)C(OC(=O)c1ccc2ncsc2c1)c1ccccc1 | 212836 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc2ncsc2c1.c16ccccc1.NC(=O)C46.C35=O.O34 |
CC(C)NC(=O)c1ccc(NC(=O)N(C)Cc2ccccn2)cc1 | 851341 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c19ccc8cc1.c1%10ccccn1.CC6C.C39=O.C45=O.N57C.N36.N48.C7%10 |
Cc1csc(N2CCN(S(=O)(=O)c3ccccc3)CC2)n1 | 1807220 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccccc1.N15CCN4CC1.Cc1csc5n1 |
CC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1 | 154033 | [C][C][=Branch1][C][=O][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] | c14ccc(S3(=O)=O)cc1.N13CC(C)CC(C)C1.CC4=O |
COCc1ccccc1C(=O)N1CCN(C(=O)CC(F)(F)F)CC1 | 1674445 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=N] | c16ccccc15.N12CCN3CC1.C3(=O)CC(F)(F)F.C25=O.CO4.C46 |
Cc1ccccc1SC1CCN(c2cc(N)ncn2)CC1 | 1473037 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][C][N][Branch1][N][C][=C][C][Branch1][C][N][=N][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | Cc1ccccc15.C14CCN3CC1.c13cc(N)ncn1.S45 |
Cc1nc(N(C)Cc2cccnc2)c2cnn(C)c2n1 | 1007335 | [C][C][=N][C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1nc4c2cnn(C)c2n1.c15cccnc1.N34C.C35 |
Cc1cc(C(=O)Nc2ccc3c(c2)NC(=O)C(C)(C)O3)nn1C | 617035 | [C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2][=N][N][Ring2][Ring1][Branch1][C] | c15ccc2c(c1)NC(=O)C(C)(C)O2.Cc1cc6nn1C.C46=O.N45 |
CNC(=O)c1cc(S(=O)(=O)NC2CCCCC2)ccc1OC | 139922 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][O][C] | c17cc(S5(=O)=O)ccc14.C16CCCCC1.C37=O.CN3.N56.O4C |
O=C(CNC(=O)C1CCCC1)OCc1ccccc1 | 400579 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.C16CCCC1.O=C2C5.C36=O.N35.O24.C47 |
Cc1ccc(N2CCC3COC(CNc4ncccn4)C3C2)nn1 | 1926945 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][O][C][Branch1][O][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][C][Ring1][P][N][=N][Ring2][Ring1][#Branch1] | N16CCC2COC8C2C1.Cc1ccc6nn1.c17ncccn1.C58.N57 |
Cc1c(C(=O)N2CCCC2)sc2nc3n(c(=O)c12)CCC3 | 244277 | [C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][C][N][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Ring1][P][=Ring1][#Branch1][C][C][C][Ring1][Branch2] | Cc1c5sc2nc3n(c(=O)c12)CCC3.N14CCCC1.C45=O |
CCOC(=O)Cc1csc(NC(=O)c2ccc(OC)nc2)n1 | 211611 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][=N][Ring1][S] | c18ccc6nc1.c19csc7n1.C3(=O)C9.C48=O.CC5.O35.N47.O6C |
C=CCNC(=O)COc1cc(Cl)ccc1Cl | 288406 | [C][=C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c14cc(Cl)ccc1Cl.C2(=O)C3.C=CC5.N25.O34 |
Cc1nc(C)c(C(=O)Nc2ccc3c(c2)COC3)s1 | 1407767 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][S][Ring2][Ring1][C] | c15ccc2c(c1)COC2.Cc1nc(C)c6s1.C46=O.N45 |
COc1ncccc1CNC(=O)NC(C)c1cc2ccccc2o1 | 388049 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c18cc2ccccc2o1.c15ncccc19.C34=O.C78C.CO5.C69.N36.N47 |
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