SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1 | 3454 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c16nc(C)cc(C)n1.c13ccc5cc1.C5(=O)C4.CO3.S46 |
O=C1CC(c2cccc(F)c2)c2cnn(-c3ccccc3)c2N1 | 877483 | [O][=C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][Ring2][Ring1][=Branch1] | O=C1CC(c2cccc(F)c2)c2cnn4c2N1.c14ccccc1 |
CCCc1c(C(=O)Nc2nc(C)cs2)cnn1Cc1ccccc1 | 626311 | [C][C][C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][=N][N][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17c5cnn16.c14nc(C)cs1.c18ccccc1.CCC7.C35=O.N34.C68 |
COc1cc(CNCc2nnc3n2CCCC3)cc(OC)c1 | 984406 | [C][O][C][=C][C][Branch1][P][C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c18nnc2n1CCCC2.c14cc5cc9c1.CO4.C69.N67.C78.O5C |
CC(C)c1ccc2cc(C(=O)N3CCOCC3)cc(O)c2c1 | 1532396 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Branch1][C][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c16ccc2cc5cc(O)c2c1.N14CCOCC1.CC6C.C45=O |
COc1ccc(C2CCCN2C(=O)c2ccoc2)c(OC)c1 | 214020 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c14ccc7c5c1.C17CCCN13.c16ccoc1.C36=O.CO4.O5C |
COc1ccc(CN(C)Cc2nc3c(s2)CCCC3)cc1O | 1442647 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1][O] | c17nc2c(s1)CCCC2.c14ccc8cc1O.N56C.CO4.C58.C67 |
CCOc1cc(NCC2CCCO2)nc(COC)n1 | 1245169 | [C][C][O][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=N][C][Branch1][Ring2][C][O][C][=N][Ring1][S] | c15cc7nc9n1.C18CCCO1.CC3.O35.N67.C68.C49.O4C |
NS(=O)(=O)N1CCN(CC(O)c2cccc(F)c2)CC1 | 1710080 | [N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S] | NS(=O)(=O)N1CCN3CC1.c14cccc(F)c1.C3C4O |
COc1ccc(F)cc1-c1[nH]c(=O)c(C#N)cc1C | 704670 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][C][=Ring1][=Branch2][C] | c13[nH]c(=O)c(C#N)cc1C.c12ccc(F)cc13.CO2 |
Cc1ccc2ncc(C(=O)Nc3c(C)cc(N(C)C)cc3C)n2c1 | 1731052 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1] | Cc1ccc2ncc7n2c1.c15c(C)cc6cc1C.C47=O.N6(C)C.N45 |
CCOc1ccc2[nH]c3c(NCCCOC)ncnc3c2c1 | 53928 | [C][C][O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][N][C][C][C][O][C][N][=C][N][=C][Ring1][N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c16ccc2[nH]c3c8ncnc3c2c1.C7CC5.CC4.O46.N78.O5C |
CS(=O)(=O)N1CCC(C(=O)NCc2nnc3n2CCC3)CC1 | 573991 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][C] | c18nnc2n1CCC2.N16CCC7CC1.CS6(=O)=O.C47=O.N45.C58 |
Cc1cc(C)n(Cc2ncnn2-c2ccc3c(c2)CCC3)c(=O)n1 | 1560300 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n4c(=O)n1.c16ccc2c(c1)CCC2.c15ncnn16.C45 |
O=C(COc1ccc(Cl)cc1)NCc1nc(-c2ccccc2)no1 | 160791 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c15ccc(Cl)cc1.c17nc8no1.c18ccccc1.O=C3C4.O45.N36.C67 |
Cc1ccc(CNS(=O)(=O)c2cccc(Br)c2)s1 | 1657013 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][S][Ring1][P] | S4(=O)(=O)c1cccc(Br)c1.Cc1ccc5s1.C35.N34 |
CSc1cc(C(=O)Nc2ccc(F)c(C#N)c2)ccn1 | 1127525 | [C][S][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][=C][C][=N][Ring2][Ring1][C] | c14ccc(F)c(C#N)c1.c16cc5ccn1.C35=O.CS6.N34 |
CNc1cc(S(=O)(=O)N2CCCOC(C)C2)ccn1 | 835134 | [C][N][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][C][=N][Ring1][P] | c14cc(S3(=O)=O)ccn1.N13CCCOC(C)C1.CN4 |
CC1CN(Cc2ccc(CCC(C)(C)O)cc2)CC(C)O1 | 1034210 | [C][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][N][C][C][Branch1][C][C][O][Ring2][Ring1][Ring2] | CC1CN3CC(C)O1.c14ccc5cc1.C5CC(C)(C)O.C34 |
Cc1cnn(CC2CCN(c3nnc(C)o3)CC2)c1 | 1454102 | [C][C][C][=N][N][Branch2][Ring1][=Branch1][C][C][C][C][N][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][N][C][=Ring2][Ring1][C] | C16CCN4CC1.Cc1cnn5c1.c14nnc(C)o1.C56 |
Cc1cc(C)cc(N(C)C(=O)CCSc2nnnn2C)c1 | 895818 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1cc5cc(C)c1.c16nnnn1C.C3(=O)CC4.N35C.S46 |
Cc1cc(NC(=O)Cn2c(=O)n(C)c(=O)c3ccccc32)no1 | 785964 | [C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=N][O][Ring2][Ring1][=Branch1] | n16c(=O)n(C)c(=O)c2ccccc21.Cc1cc5no1.C4(=O)C6.N45 |
C=CCOC1CCC2C1OCCN2c1ncccn1 | 1492411 | [C][=C][C][O][C][C][C][C][C][Ring1][Branch1][O][C][C][N][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1] | C14CCC2C1OCCN25.c15ncccn1.C=CC3.O34 |
CC(C)c1cc(C(=O)NCCC2=CCOCC2)nn1C | 1747392 | [C][C][Branch1][C][C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][O][C][C][Ring1][=Branch1][=N][N][Ring1][S][C] | C4CC1=CCOCC1.c16cc5nn1C.CC6C.C35=O.N34 |
Cc1csc(C(C#N)C(=O)Cn2cnc(C3CCC3)cc2=O)n1 | 1343656 | [C][C][=C][S][C][Branch2][Ring1][N][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O][=N][Ring2][Ring1][=Branch1] | n14cnc6cc1=O.C5(C#N)C(=O)C4.Cc1csc5n1.C16CCC1 |
CC(CNC(=O)CCn1cnc2ccccc21)Oc1ccccc1 | 1044608 | [C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n17cnc2ccccc21.c15ccccc1.C3(=O)CC7.CC4C6.N36.O45 |
Cc1c(Br)cncc1C(=O)c1ccncc1 | 1474628 | [C][C][=C][Branch1][C][Br][C][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c2cncc1Br.c13ccncc1.C23=O |
CNc1nc(CNC(=O)Nc2ccccc2C(F)(F)F)cs1 | 1108610 | [C][N][C][=N][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring2][Ring1][Ring2] | c17ccccc19.c16nc8cs1.C9(F)(F)F.C34=O.CN6.C58.N35.N47 |
COc1cc(CNc2ncccc2C#N)ccc1OCC1CCCO1 | 604101 | [C][O][C][=C][C][Branch1][=N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][C][=C][Ring1][S][O][C][C][C][C][C][O][Ring1][Branch1] | c14cc9ccc15.c17ncccc1C#N.C18CCCO1.CO4.C69.N67.O35.C38 |
COC(=O)C(C)(C)NC(=O)Cn1nnc2ccccc21 | 438342 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n16nnc2ccccc21.C3(=O)C5(C)C.C4(=O)C6.CO3.N45 |
COC(=O)c1ccsc1NC(=O)CCSc1ccc(C)cc1 | 109027 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c17ccc(C)cc1.c16ccsc15.C3(=O)CC4.C26=O.CO2.N35.S47 |
Cc1ccccc1CNC(=O)C(N)c1ccccc1 | 1812311 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccccc14.c15ccccc1.C2(=O)C5N.C34.N23 |
COc1ccccc1CCNC(=O)C(NC(C)=O)C(C)C | 296521 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C] | c14ccccc17.C2(=O)C6C(C)C.C7C5.C3(C)=O.CO4.N25.N36 |
O=C(c1ccccc1Cl)N1CCn2nc(-c3ccccc3)nc2C1 | 1175300 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][Ring1][#C] | N14CCn2nc6nc2C1.c15ccccc1Cl.c16ccccc1.O=C45 |
NC(=O)CC1CCN(C(=O)c2cccc(NC(=O)NC3CC3)c2)CC1 | 775106 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1] | C1%10CCN4CC1.c19cccc7c1.NC(=O)C%10.C49=O.C56=O.C18CC1.N57.N68 |
COC(=O)c1noc(C(=O)Nc2ccc(C)cc2)c1N | 1142061 | [C][O][C][=Branch1][C][=O][C][=N][O][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][#C][N] | c16noc7c1N.c15ccc(C)cc1.C36=O.C47=O.CO3.N45 |
COc1ccccc1C(CCO)c1ccc(F)cc1 | 552869 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring2][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c12ccccc13.c14ccc(F)cc1.C34CCO.CO2 |
O=C(C1CCCCC1)N1CCN(Cc2ccccc2)CC1 | 320069 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N13CCN4CC1.C15CCCCC1.c16ccccc1.O=C35.C46 |
Cc1noc(C)c1CC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 | 171945 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N] | c14ccc(S3(=O)=O)cc1.Cc1noc(C)c15.C5C2=O.N3(C)C.N24 |
CC(Cn1cccn1)NS(=O)(=O)c1cccs1 | 611408 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S3(=O)(=O)c1cccs1.n14cccn1.CC2C4.N23 |
O=C(c1cc(-c2ccncc2)n[nH]1)N1CC2C3CCC(C3)C2C1 | 978450 | [O][=C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][#Branch2] | N14CC2C3CCC(C3)C2C1.c15cc6n[nH]1.c16ccncc1.O=C45 |
Cc1cc(C)n(C(=O)CCCOc2cccc(F)c2)n1 | 707645 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring2][Ring1][Ring1] | Cc1cc(C)n(C(=O)CCC3)n1.c14cccc(F)c1.O34 |
Cc1nc(CC(=O)N2CCCC2c2cc[nH]n2)cs1 | 1027018 | [C][C][=N][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][NH1][N][=Ring1][Branch1][=C][S][Ring2][Ring1][C] | Cc1nc4cs1.N13CCCC15.c15cc[nH]n1.C4C3=O |
Cc1cccc(C2CC2C(C)NC(=O)c2ccc(C(N)=O)cc2)c1 | 808864 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][C][C][Ring1][Ring1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] | Cc1cccc8c1.c15ccc6cc1.C18CC17.C47C.C35=O.C6(N)=O.N34 |
Cc1ccc(CCC(=O)N2CCCc3cccc(N)c32)cc1 | 557080 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | N14CCCc2cccc(N)c21.Cc1ccc5cc1.C5CC4=O |
O=C(Cn1ncc(=O)c2ccccc21)OCCc1ccccc1 | 723355 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15ncc(=O)c2ccccc21.c16ccccc1.O=C3C5.C4C6.O34 |
N#Cc1ccc(NC(=O)NC2CCN(c3ccccc3F)C2=O)cc1 | 1017540 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][N][=O][C][=C][Ring2][Ring1][#Branch1] | N#Cc1ccc6cc1.C17CCN8C1=O.c18ccccc1F.C45=O.N46.N57 |
N#CCc1ccc(OCC(=O)N2CCOC3CCCC32)cc1 | 985521 | [N][#C][C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | N14CCOC2CCCC21.c17ccc6cc1.C5C4=O.N#CC7.O56 |
Cc1ccc(CNCCc2nc(-c3ccccn3)cs2)o1 | 1131447 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][O][O][Ring2][Ring1][Ring2] | Cc1ccc6o1.c17nc8cs1.c18ccccn1.C5C7.C46.N45 |
C=CCn1c(SCc2ccccn2)nc2ccccc2c1=O | 181571 | [C][=C][C][N][C][Branch1][O][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | n14c6nc2ccccc2c1=O.c15ccccn1.C=CC4.S36.C35 |
COc1ccccc1OCC(=O)NC(C)c1ccc(Cl)cc1 | 128681 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccccc15.c17ccc(Cl)cc1.C3C2=O.C67C.CO4.O35.N26 |
O=C(c1ccc(NC2CC2)nc1)N1CCC(Oc2cccnc2)CC1 | 320761 | [O][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][=C][Ring1][#Branch2][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | c18ccc6nc1.N13CCC4CC1.c15cccnc1.O=C38.C17CC1.N67.O45 |
CC(C)N(C(=O)c1cccc2c1ccn2C)C1CC1 | 955597 | [C][C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1] | c16cccc2c1ccn2C.CC4C.N345.C36=O.C15CC1 |
CC(=O)c1ccc(-n2c(O)nc3ccccc3c2=O)cc1 | 276824 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C] | n15c(O)nc2ccccc2c1=O.c14ccc5cc1.CC4=O |
O=C(Nc1ccc(-n2cnnn2)cc1)c1cc2ccccn2c1 | 955246 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2] | c15cc2ccccn2c1.c14ccc6cc1.n16cnnn1.O=C35.N34 |
COc1ccc(C(=O)NCc2ccc(OC(C)C)cc2)cc1F | 622755 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][F] | c15ccc8cc1F.c19ccc6cc1.C38=O.C4(C)C.CO5.N37.C79.O46 |
O=C(COc1ccccc1CO)Nc1ccccc1F | 322283 | [O][=C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc16.c15ccccc1F.O=C2C3.O34.C6O.N25 |
COc1ccccc1NC(=O)c1ccn(C(=O)c2ccccc2)n1 | 85533 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N] | c16ccn(C7=O)n1.c14ccccc15.c17ccccc1.C36=O.CO4.N35 |
COCCCNC(=O)COc1ccc(N)cc1Cl | 677762 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl] | c15ccc(N)cc1Cl.C3CC6.C2(=O)C4.CO3.N26.O45 |
CN(C)c1nnnn1S(=O)(=O)c1ccccc1 | 45130 | [C][N][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12nnnn1S(=O)(=O)c1ccccc1.CN2C |
O=C(NC1CCCNC1=O)c1cc2c(s1)CCCC2 | 698630 | [O][=C][Branch1][O][N][C][C][C][C][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] | c15cc2c(s1)CCCC2.C14CCCNC1=O.O=C35.N34 |
O=C(COc1cccc(F)c1)Nn1cnc2ccccc21 | 239130 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=C(C3)Nn1cnc2ccccc21.c14cccc(F)c1.O34 |
NS(=O)(=O)c1ccc(NC(=O)Cn2nncc2CO)cc1 | 842131 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][Ring1][Branch1][C][O][C][=C][Ring1][P] | NS(=O)(=O)c1ccc4cc1.n15nncc16.C3(=O)C5.N34.C6O |
Cc1nc2ccccc2c(=O)n1CC(=O)OCC=Cc1ccccc1 | 414352 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2ccccc2c(=O)n16.C=5c1ccccc1.C6C3=O.C4C=5.O34 |
CCOC(=O)c1nc(-c2cn(-c3ccc(F)cc3)nn2)no1 | 960365 | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][Branch1][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring1][N][=N][O][Ring1][P] | c17ccc(F)cc1.c16nc8no1.c18cn7nn1.C46=O.CC5.O45 |
Cc1ccc(CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1 | 1209064 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][N][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][S][Ring2][Ring1][Branch1] | c16ccc2c(c1)OCCO2.Cc1ccc7s1.S5(C)(=O)=O.N456.C47 |
COc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CCS3)cn1 | 1633512 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][Ring1][=Branch2][C][=N][Ring2][Ring1][=Branch1] | c17ccc2c(c1)NC(=O)CCS2.c15ccc8cn1.C47=O.CO5.C68.N46 |
c1cnc(N2CC3CN(Cc4nccs4)CC3C2)nc1 | 1501269 | [C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][Ring1][=C][N][=C][Ring2][Ring1][Ring2] | N16CC2CN5CC2C1.c1cnc6nc1.c17nccs1.C57 |
CC(=O)Nc1cc(C(=O)COC(=O)c2ccc(F)cc2)ccc1O | 175728 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][O] | c16cc7ccc1O.c18ccc(F)cc1.C7(=O)C5.CC4=O.C38=O.N46.O35 |
CC(=O)NC(C(=O)Oc1cc(Cl)cc(Cl)c1)C(C)C | 1647217 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][C][C] | c14cc(Cl)cc(Cl)c1.C5(C2=O)C(C)C.CC3=O.N35.O24 |
CCC1C(=O)NCCN1Cc1ccc(Cl)c(C(F)(F)F)c1 | 1439951 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | C13C(=O)NCCN12.c14ccc(Cl)c5c1.C5(F)(F)F.CC3.C24 |
O=C(COC(=O)c1ccc2c(c1)OCO2)NCC1CCCCC1 | 1593357 | [O][=C][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][C][C][C][C][Ring1][=Branch1] | c17ccc2c(c1)OCO2.C18CCCCC1.O=C4C5.C37=O.O35.N46.C68 |
CCn1cc(NCc2cc(F)cc(F)c2)c(C)n1 | 329856 | [C][C][N][C][=C][Branch1][P][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][C][=N][Ring1][S] | c16cc(F)cc(F)c1.n15cc4c(C)n1.CC5.N34.C36 |
CCn1nnc2c1CCN(C(=O)COC)C2COCc1ccccc1 | 1511978 | [C][C][N][N][=N][C][=C][Ring1][Branch1][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][O][C][C][Ring1][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n17nnc2c1CCN3C2C5.c18ccccc1.C3(=O)C4.CC7.O4C.O56.C68 |
CC(C(=O)NCc1ccccc1Cn1cccn1)n1cc(Cl)cn1 | 881077 | [C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1] | c16ccccc17.n14cc(Cl)cn1.CC4C2=O.n15cccn1.N23.C36.C57 |
CCc1cc(C(=O)N2CCC(OC)CC2)sc1C | 1667001 | [C][C][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2][S][C][=Ring1][#C][C] | c16cc5sc1C.N13CCC4CC1.C35=O.CC6.O4C |
Cc1ccc(C#N)cc1NC(=O)c1c(C)oc(C)c1C | 700776 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C] | Cc1ccc(C#N)cc13.c14c(C)oc(C)c1C.C24=O.N23 |
COc1ccc(OC)c(-c2c(C(F)(F)F)noc2N)c1 | 556421 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][O][C][=Ring1][=Branch2][N][=C][Ring2][Ring1][C] | c13ccc4c6c1.c16c5noc1N.C5(F)(F)F.CO3.O4C |
Cc1noc(C)c1S(=O)(=O)NCc1cscn1 | 1664967 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1] | Cc1noc(C)c1S3(=O)=O.c14cscn1.N23.C24 |
CCCC(=O)N1CCN(c2cnn3c(C4CC4)nnc3c2)CC1 | 874783 | [C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][C][=N][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][Branch2][C][=Ring1][N][C][C][Ring2][Ring1][C] | c16cnn2c7nnc2c1.N15CCN6CC1.CCCC5=O.C17CC1 |
COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 | 40484 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][P] | S4(=O)(=O)c1ccc(C)cc1.c16cccc5c1.C36=O.CO3.N45 |
Cc1onc(-c2ccccc2)c1C(=O)N1CCC(C)CC1 | 5475 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | Cc1onc5c14.N13CCC(C)CC1.c15ccccc1.C34=O |
Cc1cc(C(=O)N2CCCC2c2ccc3c(c2)OCCO3)[nH]n1 | 745141 | [C][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][NH1][N][=Ring2][Ring1][=Branch1] | c16ccc2c(c1)OCCO2.Cc1cc5[nH]n1.N14CCCC16.C45=O |
CC(C)CNC(=O)c1ccccc1NC(=O)c1cccc2cn[nH]c12 | 1825927 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | c18cccc2cn[nH]c12.c17ccccc16.CC(C)C5.C37=O.C48=O.N35.N46 |
CCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccccc2)CC1 | 323756 | [C][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | S6(=O)(=O)c1ccccc1.N14CCN3CC1.C3(=O)C5.N56C.CC4 |
CC(NC(=O)COc1cccc2cccnc12)c1ccc(F)cc1 | 832704 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15cccc2cccnc12.c17ccc(F)cc1.C3(=O)C4.CC67.N36.O45 |
CCc1c(C)nc2n(c1=O)CC(C(=O)NCC(C)C)CS2 | 1398888 | [C][C][C][=C][Branch1][C][C][N][=C][N][Branch1][Branch1][C][Ring1][#Branch1][=O][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][S][Ring1][#C] | c16c(C)nc2n(c1=O)CC5CS2.C4C(C)C.C35=O.CC6.N34 |
CC(NC(=O)c1cnc2n(c1=O)CCS2)c1cc2ccccc2o1 | 267288 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][S][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cnc2n(c1=O)CCS2.c16cc2ccccc2o1.CC46.C35=O.N34 |
CCNS(=O)(=O)C1CCN(C(=O)C(C)(C)c2ccccc2)C1 | 1436241 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] | S5(=O)(=O)C1CCN3C1.C3(=O)C6(C)C.c16ccccc1.CC4.N45 |
CCC(CC)CNc1ccc2c(c1)CCN2C(C)=O | 484972 | [C][C][C][Branch1][Ring1][C][C][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][=O] | c15ccc2c(c1)CCN23.CCC(C4)CC.C3(C)=O.N45 |
CCc1nc2n(n1)CCCC2NC(=O)CC1CCCC1 | 1304200 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1] | c14nc2n(n1)CCCC2N3.C15CCCC1.C3(=O)C5.CC4 |
COC1CN(C(=O)OC(C)(C)C)CC1NCc1cccn1C | 1463827 | [C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][N][C][C][=C][C][=C][N][Ring1][Branch1][C] | C15CN3CC17.c18cccn1C.C4(C)(C)C.C23=O.CO5.O24.N67.C68 |
CS(=O)(=O)NCC(=O)NC1CCCc2[nH]c(=O)ccc21 | 680094 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][NH1][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][Ring1][O] | N3C1CCCc2[nH]c(=O)ccc21.CS5(=O)=O.C4C3=O.N45 |
CCCC(=O)NCCc1ccc(-n2cccn2)cc1 | 983747 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccc6cc1.CCCC3=O.n16cccn1.C4C5.N34 |
O=C(c1cc(F)cc(Br)c1)N1CCN(CCO)CC1 | 463159 | [O][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] | c14cc(F)cc(Br)c1.N12CCN3CC1.O=C24.C3CO |
Cc1cc(=O)c(C(=O)NC2CC(=O)N(C3CCCCCC3)C2)c(C)[nH]1 | 1007900 | [C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=N][=C][Branch1][C][C][NH1][Ring2][Ring1][Branch2] | Cc1cc(=O)c6c(C)[nH]1.C15CC(=O)N7C1.C17CCCCCC1.C46=O.N45 |
CCCc1nc(CSc2nnc(-c3ccccc3OC)n2C)no1 | 1581533 | [C][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][S][C][=N][N][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][Ring1][=N][C][=N][O][Ring2][Ring1][Branch1] | c18nnc9n1C.c19ccccc14.c16nc7no1.CCC6.C57.S58.O4C |
CCn1cnnc1SCC(=O)NC1CCCC1 | 162588 | [C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1] | n15cnnc16.C14CCCC1.C3C2=O.CC5.S36.N24 |
CCOCCn1c(=O)[nH]c2cc(C(=O)N3CC(O)C3)ccc21 | 1153239 | [C][C][O][C][C][N][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Ring1][Branch1][=C][C][=C][Ring1][=N][Ring1][P] | n18c(=O)[nH]c2cc7ccc21.N14CC(O)C1.C6C8.C47=O.CC5.O56 |
CC(=O)c1sc(-c2ccncc2)nc1-c1cnn(C)c1 | 1584309 | [C][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c13sc4nc15.c14ccncc1.c15cnn(C)c1.CC3=O |
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