SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COCC1CCCN(C(=O)c2ccc(F)cc2)C1 | 776429 | [C][O][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C] | C16CCCN3C1.c15ccc(F)cc1.C35=O.CO4.C46 |
O=C(Nc1ncn(C2CCCCC2)n1)c1ccncc1Cl | 1561961 | [O][=C][Branch2][Ring1][Ring1][N][C][N][=C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl] | c15ccncc1Cl.c14ncn6n1.C16CCCCC1.O=C35.N34 |
Cc1nc(-c2cc(C(=O)NCC(C)O)n(C)c2)cs1 | 465853 | [C][C][=N][C][Branch2][Ring1][Branch2][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][N][Branch1][C][C][C][=Ring1][=N][=C][S][Ring2][Ring1][C] | c16cc5n(C)c1.Cc1nc6cs1.C4C(C)O.C35=O.N34 |
Cc1nnc(SCc2nc(C3CC3)nn2Cc2ccccc2)s1 | 1472920 | [C][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][=Branch1] | c16nc9nn15.Cc1nnc8s1.c17ccccc1.C19CC1.S48.C46.C57 |
CC(O)CN(CC(C)O)c1ccc(Oc2ccccc2)cc1 | 712779 | [C][C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c17ccc3cc1.c14ccccc1.CC(O)C5.C6C(C)O.N567.O34 |
CCOC(=O)C1=C(CC)NC(=O)NC1c1ccc(O)c(OC)c1 | 1112336 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | C2(=O)C1=C(CC)NC(=O)NC15.c15ccc(O)c4c1.CC3.O23.O4C |
CCC1CCCCN1C(=O)CCNC(=O)c1ccco1 | 1799148 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | C16CCCCN12.C2(=O)CC4.c15ccco1.C35=O.CC6.N34 |
Cc1ccnc(NC(=O)Cn2nnc3ccccc32)n1 | 432735 | [C][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | n16nnc2ccccc21.Cc1ccnc5n1.C4(=O)C6.N45 |
CCCCOc1ccc(C(=O)N2CCCC(C(N)=O)C2)cc1 | 164717 | [C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring1][P] | c15ccc7cc1.N13CCCC6C1.CCCC4.C37=O.C6(N)=O.O45 |
Cc1cc(CNC(=O)N(C)Cc2ccc(Br)cc2)no1 | 823795 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][Ring1] | c18ccc(Br)cc1.Cc1cc7no1.C34=O.N46C.C57.N35.C68 |
O=C(CCNC(=O)c1ccoc1)NCc1ccccc1F | 443048 | [O][=C][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17ccccc1F.O=C2CC4.c16ccoc1.C36=O.N34.N25.C57 |
COC(=O)C1CCCN1C(=O)c1ccc(Br)cc1F | 457960 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c15ccc(Br)cc1F.C14CCCN13.C24=O.C35=O.CO2 |
CC(C)(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(F)cc1 | 1830111 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n14ccc(=O)[nH]c1=O.c15ccc(F)cc1.CC(C)(C)C35.C2(=O)C4.N23 |
Cc1cc(C)n2nc(C(=O)NC3(c4cccc(Cl)c4)CC3)nc2n1 | 1134924 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][N][=C][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n2nc7nc2n1.c18cccc(Cl)c1.C168CC1.C57=O.N56 |
CNC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccccc1 | 1782715 | [C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15Cc2ccccc2N14.S4(=O)(=O)c1ccccc1.C35=O.CN3 |
Cc1nc(N)nc(C)c1CCC(=O)NC(C)c1ccccn1 | 1030743 | [C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nc(N)nc(C)c15.c14ccccn1.C5CC2=O.C34C.N23 |
CC1CCCC(C)C1NC(=O)c1ccc(N2CCCCC2=O)cc1 | 1552700 | [C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N] | CC1CCCC(C)C14.c15ccc6cc1.N16CCCCC1=O.C35=O.N34 |
CC1(C)CCc2cc(CC(=O)Nc3nccs3)ccc2O1 | 1228390 | [C][C][Branch1][C][C][C][C][C][=C][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][#C][O][Ring2][Ring1][Ring2] | CC1(C)CCc2cc6ccc2O1.c15nccs1.C6C4=O.N45 |
Cc1cnn(CC2CN(Cc3coc(-c4cccs4)n3)CCO2)c1 | 934904 | [C][C][C][=N][N][Branch2][Ring1][=C][C][C][C][N][Branch2][Ring1][C][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][C][O][Ring1][P][C][=Ring2][Ring1][#Branch1] | C17CN5CCO1.Cc1cnn6c1.c18coc9n1.c19cccs1.C67.C58 |
O=C(NCCC1CCCO1)NC1CCCN(c2ncccn2)C1 | 1726042 | [O][=C][Branch1][O][N][C][C][C][C][C][C][O][Ring1][Branch1][N][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | C17CCCN6C1.c16ncccn1.C18CCCO1.O=C34.C5C8.N35.N47 |
COc1ccc(CC(=O)NC2CCCC2)c(OC)c1 | 1790586 | [C][O][C][=C][C][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring1][P] | c14ccc7c5c1.C16CCCC1.C7C3=O.CO4.N36.O5C |
O=C(Nc1ccc2ncccc2c1)C1CCCN(CC(F)(F)F)C1 | 1570278 | [O][=C][Branch1][S][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] | c15ccc2ncccc2c1.C16CCCN4C1.C4C(F)(F)F.O=C36.N35 |
Cc1sc(NC(=O)Cn2nnc3ccccc3c2=O)c(C#N)c1C | 43561 | [C][C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Branch1][Ring1][C][#N][C][=Ring2][Ring1][=Branch1][C] | n16nnc2ccccc2c1=O.Cc1sc5c(C#N)c1C.C4(=O)C6.N45 |
COc1cc(OC)c2c(CO)cn(CC(N)=O)c2c1 | 1139749 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][C][O][=C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][O][=C][Ring1][P] | c13cc4c2c6cn5c2c1.C5C(N)=O.CO3.O4C.C6O |
CC(=O)NCCCNC(=O)c1nc2c(F)cccc2s1 | 1169593 | [C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c17nc2c(F)cccc2s1.C5CC6.CC3=O.C47=O.N35.N46 |
O=C(CCCN1CCOC1=O)Nc1ccc2[nH]ncc2c1 | 1578529 | [O][=C][Branch1][N][C][C][C][N][C][C][O][C][Ring1][Branch1][=O][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c14ccc2[nH]ncc2c1.O=C3CCC5.N15CCOC1=O.N34 |
CC(C)C(Sc1ncc2ccccn12)C(=O)NC(C)(C)C | 582655 | [C][C][Branch1][C][C][C][Branch1][#C][S][C][=N][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c16ncc2ccccn12.CC(C)C5C3=O.C4(C)(C)C.S56.N34 |
COc1cccc(CNC(=O)Nc2ccc(-c3noc(C)n3)cc2)c1 | 450166 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][#Branch1] | c16cccc9c1.c18ccc%10cc1.c1%10noc(C)n1.C45=O.CO6.C79.N47.N58 |
COC(=O)C1CCN(Cc2nnnn2C2CC2)CC1 | 757828 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][#C] | C15CCN4CC1.c16nnnn17.C35=O.C17CC1.CO3.C46 |
Cc1cc(C)cc(CNc2ccccc2N2CCCC2=O)c1 | 1535279 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring2][Ring1][Branch1] | Cc1cc5cc(C)c1.c14ccccc16.N16CCCC1=O.C35.N34 |
Cc1ccc(C(=O)CCC(=O)Nc2nc(C(F)(F)F)cs2)cc1 | 1558849 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5cc1.C5(=O)CCC3=O.c14nc6cs1.C6(F)(F)F.N34 |
O=C(CSc1nnnn1-c1ccc(O)cc1)NCC1CC1 | 368386 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Ring1] | c16ccc(O)cc1.c17nnnn16.O=C2C4.C15CC1.S47.N23.C35 |
CCCCNC(=O)c1n[nH]c2c1CN(C(=O)C1CCC1)CC2 | 455055 | [C][C][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N] | c16n[nH]c2c1CN4CC2.CCCC5.C17CCC1.C36=O.C47=O.N35 |
Cc1cc(C)c2c(CC(=O)Nc3cccc(C)n3)coc2c1 | 514967 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=C][O][C][Ring1][S][=C][Ring2][Ring1][Branch1] | Cc1cc(C)c2c6coc2c1.c15cccc(C)n1.C6C4=O.N45 |
CCOc1ccc(CC(=O)Nc2cc(-c3ccco3)no2)cc1 | 867811 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.c17cc9no1.c19ccco1.C8C4=O.CC5.O56.N47 |
CCc1noc(CN(C)Cc2cnc3c(C)cccn23)n1 | 1439350 | [C][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | c18cnc2c(C)cccn12.c16noc7n1.N45C.CC6.C47.C58 |
Cc1cc(C)c(C)c(S(=O)(=O)N(C)CC(=O)NC2CC2)c1C | 159840 | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2][C] | Cc1cc(C)c(C)c(S5(=O)=O)c1C.C4C3=O.N45C.C16CC1.N36 |
O=C(c1cccnc1)N1CCN(Cc2nc3ccccc3s2)CC1 | 574344 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S] | c17nc2ccccc2s1.N14CCN5CC1.c16cccnc1.O=C46.C57 |
C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1 | 54574 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c16nc2ccccc2nc15.C3(=O)C6C#N.N15CCOCC1.C=CC4.N34 |
CC(NC(=O)c1cnn[nH]1)c1nnc2ccccn12 | 1833381 | [C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16nnc2ccccn12.c15cnn[nH]1.CC46.C35=O.N34 |
Cc1ccccc1C(=O)Nc1nc2c(s1)CCC2 | 131284 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1] | c14nc2c(s1)CCC2.Cc1ccccc15.C35=O.N34 |
O=C(C1CCCO1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 | 1765307 | [O][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][N][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][=C] | c14ccc(Cl)c(Cl)c1.N13CCN4CC1.C15CCCO1.O=C35 |
CCn1cc(Cl)c(C(=O)Nc2ccccc2C)n1 | 1629044 | [C][C][N][C][=C][Branch1][C][Cl][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][S] | n16cc(Cl)c5n1.c14ccccc1C.C35=O.CC6.N34 |
CC(=O)Nc1nc(C(=O)NCc2cccc3ccccc23)cs1 | 1203000 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring1] | c19cccc2ccccc12.c17nc8cs1.CC4=O.C58=O.N47.N56.C69 |
COc1cccc(NC(=O)N2CC3CC(NS(C)(=O)=O)C2C3)c1 | 1751236 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | N15CC2CC9C1C2.c16cccc8c1.S7(C)(=O)=O.C45=O.CO6.N48.N79 |
COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)c(C)c3)o2)cc1 | 479816 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | c19ccc(C)c(C)c1.c15ccc7cc1.c16nnc8o1.C47=O.CO5.N46.C89 |
COc1ccc(NC(=O)C(C)Sc2nccn2C)cc1 | 149843 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][C] | c14ccc6cc1.c17nccn1C.C3(=O)C5C.CO4.N36.S57 |
CC(C)Cc1nc(CNC(=O)c2cccc(F)c2F)no1 | 451315 | [C][C][Branch1][C][C][C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][O][Ring1][P] | c15cccc(F)c1F.c16nc7no1.CC(C)C6.C35=O.C47.N34 |
CC(C)CCNc1ncnc(N2CCOCC2)c1N | 1820590 | [C][C][Branch1][C][C][C][C][N][C][=N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][N] | c14ncnc5c1N.N15CCOCC1.CC(C)CC3.N34 |
CC1CCCCC1NC(=O)NCC(=O)NC(C)(C)C | 651455 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | CC1CCCCC17.C5C4=O.C6(C)(C)C.C23=O.N27.N35.N46 |
Cc1cc(C)cc(N2CCN(C(=O)c3occc3C)CC2=O)c1 | 921275 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][=C][=O][=C][Ring2][Ring1][=Branch1] | Cc1cc6cc(C)c1.N16CCN4CC1=O.c15occc1C.C45=O |
O=C(c1ccc2cc[nH]c2c1)N1CC(c2nc3ccccc3[nH]2)C1 | 1845400 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][=N] | c15ccc2cc[nH]c2c1.c16nc2ccccc2[nH]1.N14CC6C1.O=C45 |
COc1ccc(OCCn2nnc(C#N)c2C2CCCO2)cc1 | 841645 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][N][N][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | n16nnc(C#N)c17.c14ccc5cc1.C17CCCO1.C3C6.CO4.O35 |
CS(=O)(=O)NCCSc1ccc(F)c(Cl)c1 | 951879 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(F)c(Cl)c1.CS4(=O)=O.C2C3.N24.S35 |
Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccn(C)n2)c1C | 1767334 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=C][Branch1][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring1][#C][C] | n16nc(C)c4c1C.Cc1ccccc17.c15ccn(C)n1.C35=O.C67.N34 |
CC1CCCCN1C(=O)C1(C)Sc2ccccc2N(C)C1=O | 781579 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][N][=O] | C14(C)Sc2ccccc2N(C)C1=O.CC1CCCCN13.C34=O |
O=c1[nH]c2ccccc2n1CCCSc1nc(C2CC2)n[nH]1 | 245797 | [O][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2] | O=c1[nH]c2ccccc2n14.c15nc6n[nH]1.C4CC3.C16CC1.S35 |
COc1cccc(C(=O)N2CCN(Cc3nc(C(C)C)no3)CC2)c1 | 529916 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][C][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | c15cccc7c1.N14CCN6CC1.c18nc9no1.C47=O.C9(C)C.CO5.C68 |
CC(=O)N1C=Cc2ccccc2C1CC(=O)Oc1ccccc1F | 723362 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | N14C=Cc2ccccc2C1CC3=O.c15ccccc1F.CC4=O.O35 |
Cc1nc(C)c(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)o1 | 1318350 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O][O][Ring2][Ring1][Ring2] | c14ccc(C)c(S(C)(=O)=O)c1.Cc1nc(C)c5o1.C35=O.N34 |
CC1CCN(C(=O)CSc2nc3ccsc3c(=O)n2C)CC1 | 386784 | [C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][S][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][C][Ring2][Ring1][Branch1] | c16nc2ccsc2c(=O)n1C.CC1CCN4CC1.C4(=O)C5.S56 |
Cc1ccc(F)cc1NC(=O)N1CCCN(CC(F)(F)F)CC1 | 1219853 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N] | Cc1ccc(F)cc15.N13CCCN4CC1.C4C(F)(F)F.C23=O.N25 |
Cc1nc(=O)c(-c2ccccc2)c(C)n1CCN1CCOCC1 | 314740 | [C][C][=N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring1][=C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | Cc1nc(=O)c5c(C)n14.c15ccccc1.N13CCOCC1.C4C3 |
CCOc1ccc(CC(=O)N2CCC(Oc3ncccn3)CC2)cc1 | 1396434 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c18ccc9cc1.N14CCC7CC1.c16ncccn1.C9C4=O.CC5.O58.O67 |
Cc1ccc(NC(=O)c2ccc[nH]2)c(C#CCO)c1 | 1639032 | [C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][Branch1][Branch1][C][#C][C][O][=C][Ring2][Ring1][C] | Cc1ccc4c(C#CCO)c1.c15ccc[nH]1.C35=O.N34 |
Cc1ccc(O)c(C(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)c1 | 370830 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1] | c16ccc(S(C)(=O)=O)cc1.Cc1ccc(O)c5c1.C35=O.C46C.N34 |
CCC1CCCCN1C(=O)c1[nH]c(C)c(C(C)=O)c1C | 620635 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C] | c13[nH]c(C)c4c1C.C15CCCCN12.C23=O.C4(C)=O.CC5 |
O=C(Nc1ccc(-n2cncn2)nc1)c1ccc(F)c(F)c1 | 404943 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.c14ccc6nc1.n16cncn1.O=C35.N34 |
CCOCCCn1cnc2sc3c(c2c1=O)CCC3 | 627134 | [C][C][O][C][C][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Ring1][Branch2] | n16cnc2sc3c(c2c1=O)CCC3.C5CC6.CC4.O45 |
NC(=O)Cn1ccc(NCc2nc(-c3ccsc3)no2)n1 | 802839 | [N][C][=Branch1][C][=O][C][N][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2][=N][Ring1][P] | n16ccc5n1.c17nc8no1.c18ccsc1.NC(=O)C6.N45.C47 |
CCOC(=O)C(O)(c1c[nH]c2ccc(Cl)cc12)C(F)(F)F | 671725 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][P][C][=C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | c15c[nH]c2ccc(Cl)cc12.C3(=O)C5(O)C(F)(F)F.CC4.O34 |
CC(CC(=O)c1cccs1)NC(=O)Cn1cnnn1 | 1463708 | [C][C][Branch1][=N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1] | CC3CC4=O.c14cccs1.n15cnnn1.C2(=O)C5.N23 |
CCOC(=O)c1cnc2nc(C)ccc2c1Nc1nnc(CC)s1 | 627450 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=C][Ring1][O][N][C][=N][N][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1] | c17cnc2nc(C)ccc2c16.c15nnc8s1.C37=O.CC4.O34.N56.C8C |
O=C(Nc1ccc2c(c1)OCO2)c1cc(F)c(F)c(F)c1F | 68207 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][F] | c15cc(F)c(F)c(F)c1F.c14ccc2c(c1)OCO2.O=C35.N34 |
C=CCCCN(C)C(=O)c1sc(-c2cnn(C)c2)nc1C | 1119450 | [C][=C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][C][=Ring1][O][C] | c15sc6nc1C.c16cnn(C)c1.C=CCCC4.N34C.C35=O |
O=C(NCCCc1nnc2ccccn12)Nc1ccc2c(c1)COC2 | 1426744 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c17nnc2ccccn12.c16ccc2c(c1)COC2.C5CC7.O=C34.N35.N46 |
Cc1nsc(NC(=O)c2ccccc2Br)n1 | 394372 | [C][C][=N][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][Ring1][#C] | c15ccccc1Br.Cc1nsc4n1.C35=O.N34 |
COc1cc(F)ccc1NC(=O)CCc1c(C)noc1C | 1803673 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c13cc(F)ccc14.c15c(C)noc1C.C2(=O)CC5.CO3.N24 |
COc1cccc(C(=O)NC2CNc3ccccc3C2)c1 | 302057 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | C16CNc2ccccc2C1.c15cccc7c1.C47=O.CO5.N46 |
OCc1csc(CCCOc2cccc(F)c2)n1 | 794281 | [O][C][C][=C][S][C][Branch1][S][C][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][S] | c14cccc(F)c1.c15csc6n1.C6CC3.OC5.O34 |
Cn1cccc1C(=O)N1CCCC(COc2cccc(F)c2)C1 | 1151675 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][#C] | N13CCCC7C1.c15cccc(F)c1.Cn1cccc16.C36=O.C47.O45 |
COc1cc(NC(=O)Cc2c[nH]c3ncccc23)cc(OC)c1 | 1086131 | [C][O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=N][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c18c[nH]c2ncccc12.c15cc6cc7c1.C4(=O)C8.CO5.N47.O6C |
Cc1ccc(Cn2ccc3nc(N4CCOCC4)ncc3c2=O)cc1 | 472040 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][Ring1][S][=O][C][=C][Ring2][Ring1][Branch2] | n16ccc2nc5ncc2c1=O.Cc1ccc7cc1.N15CCOCC1.C67 |
O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)OCc1ccccc1 | 114362 | [O][=C][Branch2][Ring1][Branch2][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15nc7ccc1=O.c17ccc(F)cc1.c16ccccc1.O=C3C5.O34.C46 |
CCOC(=O)CC(C)CNC(=O)Nc1nc(C)cs1 | 1342683 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | C2(=O)CC(C)C6.c17nc(C)cs1.C34=O.CC5.O25.N36.N47 |
CSc1nccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1 | 1009621 | [C][S][C][=N][C][=C][C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][Ring1] | c17nccc6n1.N16CCN4CC1.C5(C)(C)C.C34=O.CS7.O35 |
COC(=O)Nc1ccc(CNC(=O)NCc2cccc(C#N)c2)cc1 | 1834225 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c1%11cccc(C#N)c1.c19ccc%10cc1.C34=O.C56=O.CO3.N49.C7%10.N57.N68.C8%11 |
O=C(Nc1nnc(CCN2CCOCC2)s1)c1ccccc1 | 1765450 | [O][=C][Branch2][Ring1][Branch1][N][C][=N][N][=C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nnc7s1.N14CCOCC1.c16ccccc1.O=C36.C7C4.N35 |
CCOC(=O)C=C(C)Nc1ccc(OC)c(OC)c1 | 1634983 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c16ccc4c5c1.C2(=O)C=7.C=7(C)N6.CC3.O23.O4C.O5C |
COc1ccc(S(=O)(=O)Nc2ccc(C)c(N)c2)cc1 | 331738 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c13ccc(S4(=O)=O)cc1.c15ccc(C)c(N)c1.CO3.N45 |
CCOC(=O)Cc1csc2nc(C(C)CC)cn12 | 493065 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=N][C][Branch1][#Branch1][C][Branch1][C][C][C][C][=C][N][Ring1][N][Ring1][=Branch2] | c15csc2nc6cn12.C3(=O)C5.C6(C)CC.CC4.O34 |
CN(Cc1cnn(C)c1)C(=O)NCCOc1ccc(F)c(F)c1 | 1078909 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(F)c(F)c1.c18cnn(C)c1.CN26.C23=O.C7C4.C68.N37.O45 |
COc1ccnc(N2CCN(C(=O)c3ccc(C)[nH]c3=O)CC2)n1 | 1077877 | [C][O][C][=C][C][=N][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | c17ccc(C)[nH]c1=O.c15ccnc6n1.N16CCN4CC1.C47=O.CO5 |
Cc1nnc(NC(=O)C2CSc3nccc(=O)n3C2)s1 | 1399088 | [C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring1][O][S][Ring2][Ring1][Ring1] | C16CSc2nccc(=O)n2C1.Cc1nnc5s1.C46=O.N45 |
CSc1ccccc1NC(=O)NCc1ncoc1C | 1435332 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][=C][O][C][=Ring1][Branch1][C] | c17ccccc15.c16ncoc1C.C23=O.CS7.N25.N34.C46 |
NC(=O)C1CCCN1C(=O)c1sccc1Br | 638207 | [N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br] | C13CCCN12.c14sccc1Br.NC3=O.C24=O |
N#CCCNC(=O)CNc1cc(Cl)ccc1F | 457908 | [N][#C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F] | c15cc(Cl)ccc1F.N#CCC3.C2(=O)C4.N23.N45 |
O=C(NC1CC1c1ccccc1)c1cc(-c2cccnc2)on1 | 910985 | [O][=C][Branch1][#C][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][O] | c17ccccc1.c15cc6on1.c16cccnc1.C14CC17.O=C35.N34 |
COc1cc(NC(=O)CSc2nnc3ccccn23)cc(OC)c1 | 74324 | [C][O][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c19nnc2ccccn12.c15cc6cc8c1.C4(=O)C7.CO5.N48.S79.O6C |
Cc1ccccc1CN(C)C(=O)c1ccc(OCC(F)F)nc1 | 1378666 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][F][F][N][=C][Ring1][O] | Cc1ccccc17.c16ccc4nc1.C3C(F)F.N25C.C26=O.C57.O34 |
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