SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1cccc(-c2cc(C3(C(=O)Nc4nccs4)CC3)no2)c1 | 776276 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][=N][O][Ring1][S][=C][Ring2][Ring1][=Branch1] | c16cccc%10c1.c1%10cc9no1.c17nccs1.C189CC1.C58=O.CO6.N57 |
O=C(NCC1Cc2cc(F)ccc2O1)c1c(F)cccc1F | 355629 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | C16Cc2cc(F)ccc2O1.c15c(F)cccc1F.O=C35.N34.C46 |
Cc1cccc(C(=O)N=c2sc(C)cn2CC(=O)N(C)C)c1 | 489802 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][S][C][Branch1][C][C][=C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | C4(=O)N=c1sc(C)cn15.Cc1cccc4c1.C5C3=O.N3(C)C |
COCCN(Cc1ccc(C#N)cc1)C(=O)c1cc2ccccc2o1 | 1070384 | [C][O][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17cc2ccccc2o1.c18ccc(C#N)cc1.C4C5.N356.C37=O.CO4.C68 |
COc1ccccc1S(=O)(=O)Nc1cc(F)ccc1C | 630309 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] | c12ccccc1S3(=O)=O.c14cc(F)ccc1C.CO2.N34 |
Cc1nc(Cn2nc(-c3cccs3)n(C3CC3)c2=O)cs1 | 1392582 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=N][=O][=C][S][Ring2][Ring1][Ring2] | n14nc7n6c1=O.Cc1nc5cs1.c17cccs1.C16CC1.C45 |
CCN(CC)c1ncnc(Nc2ccccc2)c1N | 538598 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][N] | c15ncnc6c1N.c17ccccc1.N345.CC3.C4C.N67 |
C#Cc1cccc(NCC(=O)Nc2cccc(F)c2)c1 | 322320 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | C#Cc1cccc5c1.c16cccc(F)c1.C4C3=O.N45.N36 |
CN(C)c1ccccc1NC(=O)NCC(C)(C)c1ccncc1 | 1417265 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccccc16.c17ccncc1.C4C7(C)C.CN5C.C23=O.N26.N34 |
N#CCOc1cccc(CC(=O)NCc2ncccc2F)c1 | 1350336 | [N][#C][C][O][C][=C][C][=C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][C] | c15cccc8c1.c17ncccc1F.C8C3=O.N#CC4.O45.N36.C67 |
Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 | 74813 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc7cc1.c16ccc(Cl)cn1.C5C4=O.C37=O.O35.N46 |
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)NC(C)C | 644351 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1nn8c(C)c17.c18ccccc1.C34=O.C6(C)C.C57.N35.N46 |
CC(Cc1cccc(Cl)c1)NS(=O)(=O)N(C)CCC#N | 681369 | [C][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N] | c14cccc(Cl)c1.N2S(=O)(=O)N3C.CC2C4.C3CC#N |
Cc1cc(C(=O)Nc2cnn(C(C)C)c2)ccc1S(N)(=O)=O | 1122327 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][=C][C][=C][Ring1][P][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1cc5ccc1S(N)(=O)=O.c14cnn6c1.C35=O.C6(C)C.N34 |
Cc1ccc(C)c(CNC(=O)Nc2nc(C)ns2)c1 | 755004 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=N][S][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1ccc(C)c7c1.c16nc(C)ns1.C34=O.C57.N35.N46 |
COCC(=O)Nc1ccc(C2OCC(=O)NC2CO)cc1 | 1023275 | [C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][O][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][O][C][=C][Ring1][#C] | C17OCC(=O)NC16.c15ccc7cc1.C4C3=O.CO4.N35.C6O |
COC(=O)C(CNC(=O)OC(C)(C)C)C(C)(C)O | 1408646 | [C][O][C][=Branch1][C][=O][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][O] | C1(=O)C(C5)C(C)(C)O.C4(C)(C)C.C23=O.CO1.N35.O24 |
CN(CC1CCCC1O)C(=O)c1cnc(-c2cccs2)s1 | 1324285 | [C][N][Branch1][#Branch2][C][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2] | C16CCCC1O.c15cnc7s1.c17cccs1.CN34.C35=O.C46 |
COc1cc(C)c(C(=O)N2CCCC(CC(N)=O)C2)cc1OC | 1302813 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc(C)c6cc15.N13CCCC7C1.C7C(N)=O.C36=O.CO4.O5C |
Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC(C)C | 202671 | [C][C][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][N][Ring1][=Branch2][C][Branch1][C][C][=C][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | Cc1nc2c3ccccc3nn2c(C)c16.C6CC4=O.C5(C)C.N45 |
CCCC(C)NC(=O)N1CCc2cc(OC)c(OC)cc2C1 | 247750 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][=C] | N14CCc2cc5c6cc2C1.CCCC7C.C34=O.N37.O5C.O6C |
CNC(=O)c1cccc(CNC(=O)CCC(=O)OC)c1 | 1652170 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][S] | c16cccc7c1.C4(=O)CCC2=O.C36=O.CN3.C57.N45.O2C |
CC(=O)Nc1cccc(C(=O)Nn2cnc3ccccc3c2=O)c1 | 191803 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Ring2] | C6(=O)Nn1cnc2ccccc2c1=O.c15cccc6c1.CC4=O.N45 |
NS(=O)(=O)CC1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1 | 1298666 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring1][P] | c15ccc(F)c(F)c1.C14CCN3CC1.NS(=O)(=O)C4.C3(=O)C5 |
CC(=O)NC(CC(=O)NC(C)c1cccnc1)c1ccc(Cl)cc1 | 791117 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C46CC3=O.c17cccnc1.CC2=O.C57C.N24.N35 |
CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)c1cccc2ccnn12 | 1007202 | [C][N][Branch2][Ring1][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c16nc2ccc(F)cc2[nH]1.c15cccc2ccnn12.CN34.C35=O.C46 |
CC(C)n1nccc1C(=O)NCc1ccccc1F | 685088 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.n15nccc14.CC5C.C24=O.N23.C36 |
O=c1c(Cl)c(Cl)cnn1-c1ccccc1Cl | 98894 | [O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=N][N][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | O=c1c(Cl)c(Cl)cnn12.c12ccccc1Cl |
Cc1ccc(C(=O)CSc2nncn2C(C)C)cc1C | 801170 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][C] | Cc1ccc4cc1C.c16nncn15.C4(=O)C3.C5(C)C.S36 |
CC(C)C(=O)NCCNC(=O)c1ccccc1F | 525910 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.CC(C)C2=O.C4C5.C36=O.N24.N35 |
COCCN(C)S(=O)(=O)c1ccc(OC)c(Br)c1 | 1647361 | [C][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2] | S5(=O)(=O)c1ccc3c(Br)c1.C2C4.N45C.CO2.O3C |
COC(=O)C(C)S(=O)(=O)Nc1ccccc1O | 1647962 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | C2(=O)C(C)S3(=O)=O.c14ccccc1O.CO2.N34 |
CCC(=O)Nc1ccc(NC(=O)NC(C)C(=O)NC(C)CC)cc1 | 843934 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][Ring2][Ring1][Ring1] | c18ccc9cc1.C6(C)C5=O.CCC2=O.C7(C)CC.C34=O.N28.N39.N46.N57 |
Cn1nc(C(=O)NCc2cn(-c3ccccc3)nn2)ccc1=O | 1302225 | [C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][=C][C][Ring2][Ring1][Branch1][=O] | Cn1nc6ccc1=O.c17cn8nn1.c18ccccc1.C46=O.N45.C57 |
CCN(CC)C(=O)c1cc(=O)c2cc(N)cc(C)c2o1 | 1138451 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring1][=N] | c16cc(=O)c2cc(N)cc(C)c2o1.N345.C36=O.CC4.C5C |
NC(=O)NCCCCC(=O)N1CCc2ccccc21 | 343318 | [N][C][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N14CCc2ccccc21.C5CCCC4=O.NC3=O.N35 |
Cc1nc(C(=O)Nc2nc(C)c(SCC(N)=O)s2)cs1 | 682372 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][S][Ring1][O][=C][S][Ring2][Ring1][Ring1] | c15nc(C)c7s1.Cc1nc6cs1.C4C(N)=O.C36=O.N35.S47 |
O=C(NCC(F)(F)F)C1CC1c1ccccc1Br | 892467 | [O][=C][Branch1][O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c15ccccc1Br.C3C(F)(F)F.C14CC15.O=C24.N23 |
Cc1ccc(-c2ncco2)cc1NC(=O)NC(C)C(=O)OC(C)(C)C | 1324107 | [C][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | Cc1ccc9cc18.c19ncco1.C7(C)C3=O.C6(C)(C)C.C45=O.N48.N57.O36 |
CC(NC(=O)N1CCCC(NS(C)(=O)=O)C1)c1cccc(F)c1 | 647847 | [C][C][Branch2][Ring1][=Branch2][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][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | N13CCCC6C1.c17cccc(F)c1.S5(C)(=O)=O.CC47.C23=O.N24.N56 |
CN(CCc1ccccn1)C(=O)C1CN(C(=O)Cn2cccn2)C1 | 311740 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][N] | c18ccccn1.C16CN4C1.n17cccn1.C4(=O)C7.CN35.C5C8.C36=O |
Cc1nc2cc(NC(=O)CCNc3ccccc3)ccc2o1 | 429159 | [C][C][=N][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1] | Cc1nc2cc6ccc2o1.c17ccccc1.C4(=O)CC5.N46.N57 |
Cc1cc(N2CCN(Cc3cn(C)nc3C)CC2)nc(C)n1 | 1435190 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][C][Ring1][=C][=N][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | Cc1cc5nc(C)n1.N15CCN4CC1.c16cn(C)nc1C.C46 |
CNC(=O)c1cc(C)ccc1NC(=O)c1ccc2[nH]ccc2c1 | 1184495 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c17ccc2[nH]ccc2c1.c16cc(C)ccc15.C36=O.C47=O.CN3.N45 |
CC(CNC(=O)N1CCC(n2cncn2)CC1)Oc1ccccc1 | 1049233 | [C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCC8CC1.c16ccccc1.n18cncn1.CC5C7.C34=O.N37.O56 |
CC(c1nccs1)N(C)S(=O)(=O)NCc1ccccc1 | 979218 | [C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N2(C)S(=O)(=O)N3.c15ccccc1.c14nccs1.CC24.C35 |
Cc1cc(C(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)[nH]n1 | 1758737 | [C][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][S][Ring1][=C][NH1][N][=Ring2][Ring1][=Branch1] | c18ccc(F)c(F)c1.Cc1cc6[nH]n1.c15ncc7s1.C46=O.N45.C78 |
Cc1cnccc1C1NCCc2c(O)cc(O)cc21 | 1267869 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][Ring1][N] | Cc1cnccc1C1NCCc2c(O)cc(O)cc21 |
Cc1ccccc1NC1C(=O)Nc2ccc(Cl)cc21 | 321334 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][O] | N3C1C(=O)Nc2ccc(Cl)cc21.Cc1ccccc13 |
COc1ccc(Cl)c(NC(=O)N(C)CC(C)C)c1 | 693197 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][S][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][=C][Ring1][S] | c14ccc(Cl)c6c1.C5C(C)C.C23=O.N35C.CO4.N26 |
CN(C(=O)CCOc1ccc(F)cc1)c1cccc2ncccc12 | 1358522 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ncccc12.c15ccc(F)cc1.C3(=O)CC4.CN36.O45 |
Cc1cc(=O)c(OCC(=O)Nc2nc3c(s2)CCCC3)cn1C | 1873896 | [C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=C][N][Ring2][Ring1][Branch1][C] | Cc1cc(=O)c6cn1C.c17nc2c(s1)CCCC2.C5C4=O.O56.N47 |
Cc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1 | 17930 | [C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][S][Ring2][Ring1][Ring1] | c17nc2ccccc2[nH]1.Cc1nnc6s1.C4(=O)C5.N46.S57 |
O=C(Cc1cccc(F)c1)Nc1ncn(Cc2cccnc2)n1 | 932215 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][N][=C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=Ring1][N] | c16cccc(F)c1.c14ncn5n1.c17cccnc1.O=C3C6.N34.C57 |
Cc1noc(C)c1CC(=O)Oc1cccc(Cl)c1 | 827908 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | Cc1noc(C)c14.c13cccc(Cl)c1.C4C2=O.O23 |
C=C(C)COc1c(N)cc(C2OCCCO2)cc1OC | 471840 | [C][=C][Branch1][C][C][C][O][C][=C][Branch1][C][N][C][=C][Branch1][=Branch2][C][O][C][C][C][O][Ring1][=Branch1][C][=C][Ring1][=N][O][C] | c14c5cc6cc1N.C16OCCCO1.C=C(C)C3.O34.O5C |
COC(=O)CN(Cc1cn(-c2ccccc2)nc1C)C1CCCC1 | 1447437 | [C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring2][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][C][C][C][C][C][Ring1][Branch1] | c17cn8nc1C.c18ccccc1.C16CCCC1.C3(=O)C4.N456.CO3.C57 |
Cc1cc(C)cc(NC(=O)CSc2nn3cnnc3o2)c1 | 821161 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][N][C][=N][N][=C][Ring1][Branch1][O][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | Cc1cc6cc(C)c1.c17nn2cnnc2o1.C4(=O)C5.N46.S57 |
Cc1cccc(NC(=O)CN(C)C(=O)c2cc(Cl)ccc2F)n1 | 930970 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][=Branch1] | c17cc(Cl)ccc1F.Cc1cccc6n1.C3(=O)C5.N45C.C47=O.N36 |
COC(=O)c1cccnc1NCc1cccnc1N | 1262924 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N] | c15cccnc14.c16cccnc1N.C25=O.CO2.N34.C36 |
CCCn1nc(C(=O)Nc2ccc(-n3ccnc3)cc2)ccc1=O | 368671 | [C][C][C][N][N][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][Ring2][Ring1][Ring2][=O] | n17nc6ccc1=O.c15ccc8cc1.n18ccnc1.CCC7.C46=O.N45 |
Nc1cccc(NC(=O)CCOc2ccc(F)cc2F)c1 | 1800333 | [N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring2] | c15ccc(F)cc1F.Nc1cccc6c1.C3(=O)CC4.N36.O45 |
CC(C)CNc1cc(-c2ccccc2)nc2ncnn12 | 355816 | [C][C][Branch1][C][C][C][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][#C][Ring1][Branch1] | c14cc5nc2ncnn12.c15ccccc1.CC(C)C3.N34 |
CC(C)(C)NC(=O)NCCS(=O)(=O)c1ccccc1F | 1536870 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C5CS(=O)(=O)c1ccccc1F.CC4(C)C.C23=O.N24.N35 |
O=C(Cc1cccs1)N1CCc2nc(N3CCCC3)ncc2C1 | 446697 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][C][Ring1][#C] | N14CCc2nc5ncc2C1.c16cccs1.N15CCCC1.O=C4C6 |
COCCOc1ncccc1NC(=O)N(C)Cc1ccccn1 | 1120682 | [C][O][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c16ncccc18.c19ccccn1.C4C5.C23=O.N37C.CO4.O56.N28.C79 |
O=C(COC(=O)C1CCCO1)NCCc1cccc(Cl)c1 | 159723 | [O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c17cccc(Cl)c1.C16CCCO1.O=C3C4.C26=O.C5C7.O24.N35 |
O=C(Nc1cc(-c2ccoc2)nn1-c1ccccc1)c1ccccn1 | 866406 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14cc7nn16.c16ccccc1.c15ccccn1.c17ccoc1.O=C35.N34 |
Cc1oc(-c2cccs2)nc1CN1CCOCC1 | 1819483 | [C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1] | Cc1oc5nc14.N13CCOCC1.c15cccs1.C34 |
CCC(=O)Nc1nc2ccc(Br)cc2s1 | 122924 | [C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c14nc2ccc(Br)cc2s1.CCC3=O.N34 |
CC(C)OCCCNC(=O)C1CN(C(=O)c2cnccn2)C1 | 1866466 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | c18cnccn1.C19CN4C1.C6CC7.CC5C.C39=O.C48=O.O56.N37 |
CCC(C)Nc1cc(OCC(C)C)nc(C2CCCO2)n1 | 1245253 | [C][C][C][Branch1][C][C][N][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=N][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][Ring1][S] | c16cc4nc7n1.C17CCCO1.CCC5C.C3C(C)C.N56.O34 |
O=C(c1ccc(-n2cccc2)cc1)N(Cc1ccc(F)cc1)C1CC1 | 181464 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c16ccc8cc1.c17ccc(F)cc1.n18cccc1.O=C36.N345.C15CC1.C47 |
CCC1(CNC(=O)NC2(C)Cc3ccccc3C2)CC1 | 1429362 | [C][C][C][Branch2][Ring1][Branch2][C][N][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][C] | C17(C)Cc2ccccc2C1.C189CC1.C45=O.CC8.C69.N46.N57 |
CCc1ccsc1C(=O)Nc1c(C)noc1CC | 1326762 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C] | c13c(C)noc15.c16ccsc14.C24=O.CC6.N23.C5C |
CN(CC(=O)Nc1nncs1)Cc1ccc(C(F)(F)F)cc1 | 1840794 | [C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16ccc7cc1.c15nncs1.C3C2=O.C7(F)(F)F.CN34.N25.C46 |
CCc1ncc(C(=O)N2CCCC(N3CCNC3=O)C2)s1 | 987079 | [C][C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][Ring1][N][S][Ring2][Ring1][Ring1] | N14CCCC7C1.c16ncc5s1.N17CCNC1=O.C45=O.CC6 |
COC(=O)c1cc(CSc2nc(-c3ccccc3)n[nH]2)oc1C | 156655 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring2][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][O][C][=Ring2][Ring1][C][C] | c16cc7oc1C.c18nc9n[nH]1.c19ccccc1.C46=O.CO4.C57.S58 |
CC(C)NC(=O)CCNC(=O)NCc1cnn(C)c1 | 668877 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c18cnn(C)c1.C2(=O)CC6.CC5C.C34=O.N25.N36.N47.C78 |
CC(C(=O)Nc1ccccc1O)n1c(=O)oc2ccccc21 | 515141 | [C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)oc2ccccc21.c14ccccc1O.CC5C3=O.N34 |
CCn1c(SCC(=O)c2ccccc2F)nnc1-c1ccco1 | 26452 | [C][C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][N][=C][Ring1][S][C][=C][C][=C][O][Ring1][Branch1] | n15c6nnc17.c14ccccc1F.c17ccco1.C3C4=O.CC5.S36 |
CCC(=O)Nc1ccccc1C(=O)NCCN1CCOCC1 | 318314 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c16ccccc17.N15CCOCC1.CCC2=O.C37=O.C4C5.N26.N34 |
CSc1nccc(N2CCC(N(C)C(=O)OC(C)(C)C)CC2)n1 | 1009627 | [C][S][C][=N][C][=C][C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1] | c18nccc6n1.N16CCC7CC1.C5(C)(C)C.N47C.C34=O.CS8.O35 |
O=C(c1cccc(-n2cccc2)c1)N1CCOC(c2ccccc2)C1 | 395376 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | c14cccc5c1.N13CCOC6C1.c16ccccc1.n15cccc1.O=C34 |
CC(=O)Nc1cc(NC(=O)CCc2ccncc2)ccc1F | 1870420 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][F] | c15cc6ccc1F.c17ccncc1.C4(=O)CC7.CC3=O.N35.N46 |
Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCCCC1 | 36058 | [C][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | Cc1c(C#N)c2ccccc2n14.N13CCCCCC1.C4C3=O |
C=CCc1ccc(OC(=O)Cc2cccs2)c(OC)c1 | 962381 | [C][=C][C][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring1][P] | c17ccc4c5c1.c16cccs1.C3(=O)C6.C=CC7.O34.O5C |
Cc1cc(C(=O)OCC(=O)Nc2sccc2C(N)=O)c(C)o1 | 77192 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][N][=O][=C][Branch1][C][C][O][Ring2][Ring1][Branch1] | Cc1cc7c(C)o1.c16sccc18.C5C4=O.C37=O.C8(N)=O.O35.N46 |
Cc1nc(CCNC(=O)c2cccc(Cl)c2Cl)cs1 | 359770 | [C][C][=N][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][S][Ring2][Ring1][C] | c15cccc(Cl)c1Cl.Cc1nc6cs1.C6C4.C35=O.N34 |
CN(C(=O)CNC(=O)Nc1ccccc1)C1CCCCC1 | 1628003 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c16ccccc1.C17CCCCC1.C2(=O)C5.CN27.C34=O.N35.N46 |
Cc1nc(-c2ccc(Cl)c(Cl)c2)[nH]c(=O)c1CCO | 798364 | [C][C][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][NH1][C][=Branch1][C][=O][C][=Ring1][#C][C][C][O] | Cc1nc4[nH]c(=O)c13.c14ccc(Cl)c(Cl)c1.C3CO |
Cc1cc(C)n(CCNc2nc(C)nc3oc(C)nc23)c(=O)n1 | 1418048 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][N][C][=N][C][Branch1][C][C][=N][C][O][C][Branch1][C][C][=N][C][Ring1][O][=Ring1][=Branch1][C][=Branch1][C][=O][N][=Ring2][Ring1][=Branch1] | c15nc(C)nc2oc(C)nc12.Cc1cc(C)n6c(=O)n1.C6C4.N45 |
Cn1cc(CCC(=O)N2CCC3(CC2)c2ccccc2CC3O)cn1 | 1569746 | [C][N][C][=C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][O][C][=N][Ring2][Ring1][Branch2] | N14CCC2(CC1)c1ccccc1CC2O.Cn1cc5cn1.C5CC4=O |
CC(C)CNC(=O)CC1CSc2nccc(=O)n21 | 1613681 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][S][C][=N][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][Ring1][#Branch2] | C3(=O)CC1CSc2nccc(=O)n21.CC(C)C4.N34 |
CCOc1cc(C)ccc1NC(=O)c1scnc1C1CC1 | 1349836 | [C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c14cc(C)ccc15.c16scnc17.C26=O.C17CC1.CC3.O34.N25 |
COCCC1(C(=O)N2CCC(OCc3ccccc3F)CC2)CC1 | 1742705 | [C][O][C][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][C][C][Ring2][Ring1][Ring2] | N14CCC7CC1.c1%10ccccc1F.C189CC1.C5C9.C48=O.CO5.O67.C6%10 |
C=CCNC(=O)NCc1ccc(Br)cc1 | 1199726 | [C][=C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.C=CC4.C23=O.N24.N35.C56 |
CCCn1c(=O)oc2cc(NS(=O)(=O)c3ccccc3)ccc21 | 447281 | [C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | n16c(=O)oc2cc5ccc21.S4(=O)(=O)c1ccccc1.CCC6.N45 |
O=C(NC1CC1)C1CCCN1C(=O)c1cscn1 | 1678613 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1] | C15CCCN13.c16cscn1.O=C25.C14CC1.C36=O.N24 |
N#Cc1ccc(NC(=O)C2CCN(C(=O)C3CC3)CC2)cc1 | 238917 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc6cc1.C17CCN5CC1.C47=O.C58=O.C18CC1.N46 |
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