SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(NCCCN1CCOCC1)NCc1cccc2cccnc12 | 926796 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c18cccc2cccnc12.N16CCOCC1.C5CC6.O=C34.N35.N47.C78 |
CC=CC1NCCc2ccc(OCC)c(OCC)c21 | 1268407 | [C][C][=C][C][N][C][C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][Ring2][O][C][C][=C][Ring1][N][Ring1][S] | C=7C1NCCc2ccc5c6c21.CC=7.O35.C3C.O46.C4C |
Cn1nc(C(=O)NCCc2ccc(Cl)cc2)c(=O)c2ccccc21 | 1821318 | [C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1nc5c(=O)c2ccccc21.c16ccc(Cl)cc1.C35=O.C4C6.N34 |
O=C(NCc1ccco1)c1cnc2ccccc2n1 | 1601109 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c15cnc2ccccc2n1.c16ccco1.O=C35.N34.C46 |
Cc1ccc2cc(C(=O)N3CCC(O)(C(F)(F)F)C3)[nH]c2c1 | 1175811 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2cc5[nH]c2c1.N14CCC6(O)C1.C6(F)(F)F.C45=O |
CCCNC(=O)C1CCCN1C1=NS(=O)(=O)c2ccccc21 | 339007 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | C15CCCN1C1=NS(=O)(=O)c2ccccc21.CCC4.C35=O.N34 |
COc1cc(OC)cc(C(=O)N(CC(C)C)C2CC2)c1 | 988468 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C] | c14cc5cc8c1.C6C(C)C.C38=O.N367.C17CC1.CO4.O5C |
Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)c1ccc(F)cc1 | 166248 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cn1c(=O)[nH]c(=O)c2c1ncn24.c13ccc(F)cc1.C4C3=O |
COCCCN(C)C(=O)c1cnc2[nH]nc(C)c2c1 | 682709 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][NH1][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16cnc2[nH]nc(C)c2c1.C4CC5.N35C.C36=O.CO4 |
C#CCN(CC1CC1)C(=O)c1sc2nc(CC)nc(C)c2c1C | 1906585 | [C][#C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Ring1][C][C][=N][C][Branch1][C][C][=C][Ring1][=Branch2][C][=Ring1][N][C] | c16sc2nc7nc(C)c2c1C.C#CC4.N345.C18CC1.C36=O.C58.C7C |
O=C(CNC(=O)C1CCC1)Nc1ccc(F)c(F)c1 | 188722 | [O][=C][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.O=C2C4.C16CCC1.C36=O.N34.N25 |
CN(C)C(=O)c1ccc(CNC(=O)c2ccc(F)cc2F)cc1 | 906228 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C] | c17ccc(F)cc1F.c16ccc8cc1.CN3C.C36=O.C47=O.C58.N45 |
O=C(NCCn1cccc1)c1noc(Cc2ccccc2F)n1 | 1354876 | [O][=C][Branch1][O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][O][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][=N] | c18ccccc1F.c15noc7n1.n16cccc1.O=C35.C4C6.N34.C78 |
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(C3CC3)cs2)o1 | 518216 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][O][Ring1][S] | S5(=O)(=O)c1ccc7o1.c16nc8cs1.CN5C.C47=O.C18CC1.N46 |
Cc1ccc(NCc2n[nH]c(CC(=O)NCc3ccco3)n2)cc1 | 515931 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][=N][NH1][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.c18n[nH]c9n1.c1%10ccco1.C9C4=O.N57.C58.N46.C6%10 |
CC(=O)c1ccc(NCC(=O)Nc2ccccc2C)cc1 | 163723 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | c17ccc5cc1.c16ccccc1C.C4C3=O.CC7=O.N45.N36 |
CCN(CC)c1cccc(OC(=O)c2ccc(N)o2)c1 | 1703193 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][S][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][O][Ring1][=Branch1][=C][Ring1][#C] | c17cccc4c1.c18ccc(N)o1.N567.C38=O.CC5.C6C.O34 |
COCCOCC1NCCc2cccc(OC)c21 | 1725253 | [C][O][C][C][O][C][C][N][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][Ring1][N] | C5C1NCCc2cccc6c21.C3C4.CO3.O45.O6C |
CCOc1cc(F)ccc1NC(=O)CCOC(C)C | 1225599 | [C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C] | c16cc(F)ccc17.C2(=O)CC4.C5(C)C.CC3.O36.N27.O45 |
CCn1nnnc1-c1cccc(NC(=O)NC(C)c2ccccc2)c1 | 1114799 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c19cccc6c1.n17nnnc19.c18ccccc1.C34=O.C58C.CC7.N36.N45 |
CC1CCN(C(=O)c2ccc(=O)n(Cc3ccccc3Cl)c2)CC1 | 271042 | [C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][#C][C][C][Ring2][Ring1][#Branch1] | c15ccc(=O)n6c1.CC1CCN4CC1.c17ccccc1Cl.C45=O.C67 |
CC(C)(C)OC(=O)NCCCc1nc(C2CC2)no1 | 1207231 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2] | c17nc8no1.CC5(C)C.C6CC7.C34=O.C18CC1.O35.N46 |
O=C1CCCN1CCC1CN(C(=O)c2cc[nH]n2)c2ccccc21 | 1238218 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] | C5CC1CN3c2ccccc21.O=C1CCCN15.c14cc[nH]n1.C34=O |
CCCN(C)c1ccc(C(=O)Nc2cc(OC)ccn2)cc1 | 1371080 | [C][C][C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=N][Ring1][Branch2][C][=C][Ring1][P] | c17ccc8cc1.c16cc4ccn1.CCC5.N57C.C38=O.N36.O4C |
Cc1ccc(NC(=O)Cn2cncc(C)c2=O)cc1C | 960904 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][C][C] | Cc1ccc4cc1C.n15cncc(C)c1=O.C3(=O)C5.N34 |
Cc1ccc(S(C)(=O)=O)cc1NCc1cncs1 | 750267 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][C][=C][N][=C][S][Ring1][Branch1] | Cc1ccc(S(C)(=O)=O)cc13.c14cncs1.N23.C24 |
CC(=O)c1ccccc1OCCOc1ccccc1C#N | 1787962 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c15ccccc1C#N.c16ccccc14.CC6=O.C2C3.O24.O35 |
CCc1nc(C(=O)N(C)C(C)CC#N)nn1-c1ccccc1Cl | 1192217 | [C][C][C][=N][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15nc4nn16.c16ccccc1Cl.C3(C)CC#N.C24=O.N23C.CC5 |
Cc1cc(C(C)NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c(C)s1 | 619764 | [C][C][=C][C][Branch2][Ring1][=C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=C][Ring1][N][=C][Branch1][C][C][S][Ring2][Ring1][#Branch1] | c16ccc2[nH]c(=O)c(=O)[nH]c2c1.Cc1cc7c(C)s1.C57C.C46=O.N45 |
O=C(NCC1CC1)C1CCCN(c2cc(-n3cncn3)ncn2)C1 | 1930729 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][C][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=N][C][=N][Ring1][O][C][Ring1][P] | C17CCCN6C1.c16cc9ncn1.n19cncn1.O=C47.C18CC1.N45.C58 |
Nc1cc(F)ccc1NC(=O)Cn1cnc2ccccc21 | 353141 | [N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.Nc1cc(F)ccc14.C3(=O)C5.N34 |
CCC(NC(=O)CNC(=O)c1ccccc1Br)C(C)C | 668473 | [C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Branch1][C][C][C] | c16ccccc1Br.CCC4C(C)C.C2(=O)C5.C36=O.N24.N35 |
CCN(CC)C(=O)CCC(=O)N1CCC(c2ccc(F)cc2)CC1 | 1300966 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | C3(=O)CCC4=O.N14CCC7CC1.c17ccc(F)cc1.N356.CC5.C6C |
NC(=O)c1cccc(CN2CCc3cc(F)ccc3C2)c1 | 1918027 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=C][Ring2][Ring1][C] | N14CCc2cc(F)ccc2C1.c15cccc6c1.NC5=O.C46 |
CN(C)C(=O)c1ccc(CN2CCCC2Cc2cccc(F)c2)[nH]1 | 1425025 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][Ring2][Ring1][Ring1] | c18cccc(F)c1.c15ccc7[nH]1.N14CCCC16.CN3C.C35=O.C47.C68 |
Cc1cccc(-n2nnnc2SCC(=O)NCC2CCCO2)c1 | 57824 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.n17nnnc18.C16CCCO1.C5C3=O.S58.N34.C46 |
CCC(C)n1ncc(C(=O)OCC(=O)N2CCCC2)c1C1CC1 | 1353023 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][S][C][C][C][Ring1][Ring1] | n17ncc6c18.N14CCCC1.CCC7C.C5C4=O.C36=O.C18CC1.O35 |
CC(C1CC1)N(C)C(=O)NC1CCCN(C(=O)OC(C)(C)C)C1 | 1739581 | [C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] | C18CCCN5C1.C6(C)(C)C.CC79.C19CC1.N37C.C34=O.C25=O.N48.O26 |
COC(=O)c1cccc(-c2nc[nH]c2-c2ccncc2)c1 | 1054284 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][N][=C][NH1][C][=Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P] | c14cccc5c1.c15nc[nH]c16.c16ccncc1.C34=O.CO3 |
COc1cccc(C(=O)N(C)C2CCCCC2)c1OC | 795785 | [C][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S][O][C] | c14cccc7c15.C16CCCCC1.C37=O.N36C.CO4.O5C |
CCSc1nc(C)cc(C(=O)NCC(=O)NC(C)C)n1 | 1644665 | [C][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][Ring1][P] | c18nc7cc(C)n1.C4C3=O.C27=O.C5(C)C.CC6.S68.N24.N35 |
CC(NC(=O)C(C)(C)C)C(=O)NCc1ccc(NC(N)=O)cc1 | 1057597 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | c18ccc7cc1.C2(=O)C(C)(C)C.CC5C3=O.C4(N)=O.N25.N36.C68.N47 |
COCC(C)NC(=O)Nc1cccc(OC(F)F)c1C | 954650 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][C] | c17cccc5c1C.C4C6C.O5C(F)F.C23=O.CO4.N26.N37 |
CN1CCOc2ccc(NS(=O)(=O)Cc3ccccc3)cc2C1=O | 199891 | [C][N][C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][C][Ring2][Ring1][=Branch1][=O] | CN1CCOc2ccc5cc2C1=O.c16ccccc1.S4(=O)(=O)C6.N45 |
CC(C(=O)NCCOc1cccc(Cl)c1Cl)n1ccnc1 | 762716 | [C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][C][=C][N][=C][Ring1][Branch1] | c14cccc(Cl)c1Cl.CC6C2=O.n16ccnc1.C5C3.N25.O34 |
COc1cc(C(=O)n2nnc3cc(C)ccc32)cc(OC)c1OC | 819374 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | C7(=O)n1nnc2cc(C)ccc21.c14cc7cc5c16.CO4.O5C.O6C |
CC(C)COC1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1 | 1861758 | [C][C][Branch1][C][C][C][O][C][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][P] | C14CCN5CC1.c16cccc(F)c1.S5(=O)(=O)C6.CC(C)C3.O34 |
COCC(NC(=O)c1ccccc1OC(F)F)C(N)=O | 1325301 | [C][O][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][Branch1][C][N][=O] | c16ccccc14.C3C5C(N)=O.O4C(F)F.C26=O.CO3.N25 |
COC(=O)Cn1nc(CO)cc1-c1ccc(C)cc1 | 1127406 | [C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | n13nc4cc15.c15ccc(C)cc1.C2(=O)C3.CO2.C4O |
CCC(CC)c1nnc(NC(=O)c2cnc(C)cn2)s1 | 338598 | [C][C][C][Branch1][Ring1][C][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][S][Ring1][#C] | c15cnc(C)cn1.c16nnc4s1.CCC6CC.C35=O.N34 |
CC(=O)Nc1ccc(NC(=O)C(C)N2CCOCC2)cc1 | 1799782 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P] | c16ccc7cc1.N15CCOCC1.C4(=O)C5C.CC3=O.N36.N47 |
CC1CCCC(CNC(=O)c2ccc(N3CCOC3=O)cc2)C1 | 760272 | [C][C][C][C][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][Ring2][Ring1][=Branch1] | CC1CCCC7C1.c16ccc8cc1.N18CCOC1=O.C46=O.C57.N45 |
CC(=O)N1CCC(Nc2cc(F)ccc2OCC(F)(F)F)CC1 | 1482852 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Ring2] | c16cc(F)ccc15.N13CCC7CC1.C4C(F)(F)F.CC3=O.N67.O45 |
N#Cc1ccc(CSc2nnc(NC(N)=O)s2)cc1 | 1115159 | [N][#C][C][=C][C][=C][Branch2][Ring1][C][C][S][C][=N][N][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][S][Ring1][=Branch2][C][=C][Ring1][P] | N#Cc1ccc6cc1.c17nnc5s1.C3(N)=O.C46.S47.N35 |
CC(C)(C)c1ccc(NCC(=O)N2CCN(C(=O)C3CC3)CC2)cc1 | 1221937 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c19ccc7cc1.N14CCN5CC1.CC9(C)C.C6C4=O.C58=O.C18CC1.N67 |
CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1 | 12742 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][O][C][Ring1][=C][=C][Ring2][Ring1][C] | c15ccc2c(=O)c6coc2c1.c17ccccc1.CC4=O.O45.O67 |
CCOC(=O)CC(C)CNC(=O)c1sccc1C | 1351336 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C] | C2(=O)CC(C)C5.c16sccc1C.C36=O.CC4.O24.N35 |
N#Cc1cccc(S(=O)(=O)NC2CCCCCC2)c1 | 154890 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | N#Cc1cccc(S3(=O)=O)c1.C14CCCCCC1.N34 |
COc1cccc(NC(=O)C2CCN(c3ccccc3)C2=O)c1 | 346319 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][Branch1] | c15cccc6c1.C17CCN8C1=O.c18ccccc1.C47=O.CO5.N46 |
COc1cccc(OC)c1COC(=O)C1CC1c1ccco1 | 1286381 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][O][Ring1][Branch1] | c14cccc5c17.c18ccco1.C16CC18.C26=O.CO4.O5C.C37.O23 |
Cc1cc(C(=O)COC(=O)c2ccc3c(c2)COC3)c(C)n1C1CC1 | 1838925 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring1] | c17ccc2c(c1)COC2.Cc1cc6c(C)n18.C6(=O)C5.C47=O.C18CC1.O45 |
COCCOc1ncccc1C(=O)NCc1cccc2ccccc12 | 1854588 | [C][O][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c19cccc2ccccc12.c16ncccc18.C4C5.C38=O.CO4.O56.N37.C79 |
COC(=O)c1c(SC(C)c2ccccc2)nc(=O)[nH]c1C | 1043795 | [C][O][C][=Branch1][C][=O][C][C][Branch1][=C][S][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Branch1][C][=O][NH1][C][=Ring1][S][C] | c15c7nc(=O)[nH]c1C.c16ccccc1.C35=O.C46C.CO3.S47 |
NC(=O)c1nn(-c2ccccc2Br)c2c1CNCC2 | 1724092 | [N][C][=Branch1][C][=O][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][Ring1][N][C][N][C][C][Ring1][=Branch1] | c13nn4c2c1CNCC2.c14ccccc1Br.NC3=O |
COc1ccc(N)c(N2CCN(C(=O)C3CC3)CC2)c1 | 1532179 | [C][O][C][=C][C][=C][Branch1][C][N][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][=C][Ring2][Ring1][C] | c15ccc(N)c6c1.N16CCN4CC1.C47=O.C17CC1.CO5 |
CCCNc1ccc(S(=O)(=O)NCC(F)(F)F)cn1 | 1664539 | [C][C][C][N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#C] | c15ccc(S4(=O)=O)cn1.C3C(F)(F)F.CCC2.N25.N34 |
CCN(C(=O)c1ccccc1)c1nnc(-c2cccnc2)s1 | 44246 | [C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O] | c16ccccc1.c15nnc7s1.c17cccnc1.N345.C36=O.CC4 |
CC(=O)c1cnc2nc(COc3cccc4cccnc34)nn2c1C | 206111 | [C][C][=Branch1][C][=O][C][C][=N][C][=N][C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=N][N][Ring1][P][C][=Ring2][Ring1][Branch1][C] | c17cnc2nc8nn2c1C.c16cccc2cccnc12.CC7=O.C58.O56 |
Cc1nn(C(F)F)c(C)c1CC(=O)Nc1cc[nH]n1 | 692024 | [C][C][=N][N][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=Ring1][Branch1] | Cc1nn4c(C)c15.c13cc[nH]n1.C5C2=O.C4(F)F.N23 |
Nc1cc(C(=O)OC2CCCC2)c(Br)cc1F | 830677 | [N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1][=C][Branch1][C][Br][C][=C][Ring1][#C][F] | Nc1cc5c(Br)cc1F.C14CCCC1.C35=O.O34 |
COc1ccc(F)cc1C(=O)N(CCCO)Cc1ccc(C)s1 | 756996 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | c13ccc(F)cc16.c17ccc(C)s1.C4CCO.C26=O.N245.CO3.C57 |
O=C(NCCc1cccc2cccnc12)c1ccc2c(c1)CCO2 | 1806608 | [O][=C][Branch2][Ring1][C][N][C][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c16cccc2cccnc12.c15ccc2c(c1)CCO2.O=C35.C4C6.N34 |
O=C(NCc1ccccn1)c1ccc2c(c1)NC(=O)C1CCCN21 | 142794 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][O][Ring1][Branch1] | c15ccc2c(c1)NC(=O)C1CCCN21.c16ccccn1.O=C35.N34.C46 |
O=C(Nc1cccc(N2CCCCCC2)c1)c1ccncc1F | 1182853 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][F] | c14cccc5c1.N15CCCCCC1.c16ccncc1F.O=C36.N34 |
Cc1nc2ccc(N)cn2c1C(=O)N1CCc2ccccc21 | 1709100 | [C][C][N][=C][C][=C][C][Branch1][C][N][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | Cc1nc2ccc(N)cn2c14.N13CCc2ccccc21.C34=O |
CCc1cccc(NC(=O)NCc2ccncc2)c1 | 1649247 | [C][C][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P] | c17cccc6c1.c18ccncc1.C34=O.CC7.N36.N45.C58 |
CN(Cc1cnccn1)C(=O)c1sc2cccc(F)c2c1Cl | 1402680 | [C][N][Branch1][#Branch2][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Cl] | c15sc2cccc(F)c2c1Cl.c16cnccn1.CN34.C35=O.C46 |
COc1cc(OC)c(OC)cc1CNC(=O)C(C)NC(C)=O | 382592 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=O] | c14cc5c6cc19.C2(=O)C8C.C3(C)=O.CO4.O5C.O6C.C79.N27.N38 |
CC(=O)N1CCC(NC(=O)Nc2cccnc2-n2cccn2)CC1 | 643530 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Branch1] | N13CCC7CC1.c16cccnc18.n18cccn1.CC3=O.C45=O.N47.N56 |
CCC(=O)Nc1ccc(C(=O)Nc2cccc(C)n2)cc1 | 98901 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][S] | c16ccc7cc1.c15cccc(C)n1.CCC3=O.C47=O.N36.N45 |
NC(=O)NCc1ccc(NC(=O)c2ccncc2)cc1 | 685290 | [N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c18ccc6cc1.c17ccncc1.NC3=O.C47=O.N35.C58.N46 |
O=C(Nc1ccc2c(c1)CCCN2C(=O)C1CC1)C1CC1 | 113620 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | c15ccc2c(c1)CCCN24.O=C36.C47=O.C17CC1.C16CC1.N35 |
CN(CCC#N)C(=O)COc1ccc(Br)cc1F | 454393 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c14ccc(Br)cc1F.C5CC#N.C2(=O)C3.CN25.O34 |
CC(C)(C)NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl | 115266 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=C][Cl] | c16ccc5cc1Cl.N15CCCCS1(=O)=O.CC4(C)C.C36=O.N34 |
N#CCC(=O)NC1CCCN(Cc2cccc(C(F)(F)F)c2)C1=O | 1545157 | [N][#C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][P][=O] | C14CCCN5C1=O.c16cccc7c1.N#CCC3=O.C7(F)(F)F.N34.C56 |
CC(C)Oc1cccc(NC(=O)c2cnc3ccoc3c2)c1 | 1172942 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring2][Ring1][C] | c18cnc2ccoc2c1.c16cccc7c1.CC5C.C48=O.O56.N47 |
CC1CCCN(C(=O)NCCNC(=O)c2cccnc2)C1 | 1224139 | [C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | CC1CCCN3C1.c18cccnc1.C34=O.C6C7.C58=O.N46.N57 |
COc1ccc(C(C)C)cc1C(C#N)N1CCOC1=O | 1117691 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Branch1][Ring1][C][#N][N][C][C][O][C][Ring1][Branch1][=O] | c12ccc4cc15.N13CCOC1=O.C35C#N.C4(C)C.CO2 |
Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1nccs1 | 41183 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cc1cc5nn14.C4CC2=O.c13nccs1.C5(F)(F)F.N23 |
Cc1cccc(C(=O)N2CCCC3(CC(OCC4CC4)CO3)C2)n1 | 1500452 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][S][C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][O][Ring1][#Branch2][C][Ring1][#C][=N][Ring2][Ring1][#Branch1] | N15CCCC2(CC7CO2)C1.Cc1cccc8n1.C58=O.C19CC1.O67.C69 |
CCc1noc(CNc2ccccc2C(=O)NCC(C)C)n1 | 1222052 | [C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring2] | c16ccccc17.c18noc9n1.C5C(C)C.C37=O.CC8.C49.N46.N35 |
Cc1cccc(C(=O)NCCS(=O)(=O)N2CCNCC2)c1 | 309400 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Cc1cccc6c1.C4CS5(=O)=O.N15CCNCC1.C36=O.N34 |
O=C(NCc1ccc2c(c1)OCCCO2)C1CC=CC1 | 1889548 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][C][C][C][=C][C][Ring1][Branch1] | c16ccc2c(c1)OCCCO2.C15CC=CC1.O=C35.N34.C46 |
COC(=O)Cn1ncc2c(N3CCCC4COCCC43)ncnc21 | 1459466 | [C][O][C][=Branch1][C][=O][C][N][N][=C][C][=C][Branch1][#C][N][C][C][C][C][C][O][C][C][C][Ring1][=Branch1][Ring1][#Branch2][N][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1] | n17ncc2c6ncnc21.N16CCCC2COCCC21.C5(=O)C7.CO5 |
CCNC(=O)CN1CCN(CCn2cccn2)CC1 | 856715 | [C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring1][=N] | N15CCN6CC1.n17cccn1.C3(=O)C5.C6C7.CC4.N34 |
CCc1nc(NC(=O)c2n[nH]c(=O)c3ccccc23)sc1C | 1000357 | [C][C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][S][C][=Ring2][Ring1][Ring1][C] | c16n[nH]c(=O)c2ccccc12.c17nc5sc1C.C46=O.CC7.N45 |
CCNC(=O)c1ccc(N)c(OCc2cccc(F)c2)c1 | 1637239 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][S] | c17ccc(N)c5c1.c18cccc(F)c1.C37=O.CC6.N36.O45.C48 |
COc1ccc(C(=O)Nc2ccn(CC#N)n2)cc1 | 1014743 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][Ring2][C][C][#N][N][=Ring1][Branch2][C][=C][Ring1][P] | c14ccc6cc1.c15ccn7n1.C36=O.C7C#N.CO4.N35 |
COc1ccc(C(=O)N(C)C)cc1NCC(=O)NC1CCCCC1 | 1222799 | [C][O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | c14ccc8cc16.C17CCCCC1.C5C3=O.C28=O.N2(C)C.CO4.N56.N37 |
Cc1cccc(OCCNC(=O)Cn2cc(Cl)cn2)c1 | 797221 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1cccc5c1.n17cc(Cl)cn1.C3(=O)C7.C4C6.O45.N36 |
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