smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cn1cc([C@@H](NC(=O)NC2CCN(S(=O)(=O)C3CC3)CC2)c2ccc(F)cc2)cn1 | 483,139,938 | [C][N][C][=C][Branch2][Ring2][N][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][=N] |
C[C@@H]1C[C@H]1CCN(C)C(=O)NC(C)(C)C(=O)O | 2,215,349,826 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O] |
CCc1ccc(N(C(C)=O)c2nc(COC(=O)/C=C(/C)c3ccc(F)cc3)cs2)cc1 | 64,324,978 | [C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=N][C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=N] |
COc1ccc([C@@H]2C(C(=O)N3CCCC3)=C(N)Oc3c2c(C)nn3CC(C)C)cc1OC | 1,865,508,268 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C@@H1][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Branch1][C][N][O][C][=C][Ring1][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][N][O][C] |
CN(C)C1(C)CN([C@@H]2CCCCC2=O)C1 | 1,958,759,463 | [C][N][Branch1][C][C][C][Branch1][C][C][C][N][Branch1][#Branch2][C@@H1][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][N] |
CC[C@H](N[C@@]12COC[C@@H]1C2)C(F)(F)F | 2,297,015,877 | [C][C][C@H1][Branch1][N][N][C@@][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CN1CC[C@@]2(C1)C[C@]2(CO)C(F)(F)F | 1,902,612,158 | [C][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][C@][Ring1][Ring2][Branch1][Ring1][C][O][C][Branch1][C][F][Branch1][C][F][F] |
COc1ccc(CN)cc1OCc1ccnn1C | 2,033,254,429 | [C][O][C][=C][C][=C][Branch1][Ring1][C][N][C][=C][Ring1][Branch2][O][C][C][=C][C][=N][N][Ring1][Branch1][C] |
CC(C)(C)OC(=O)N1CC[C@@H](C(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)c2ccon2)[C@@H](O)C1 | 1,847,234,472 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C@@H1][Branch1][C][O][C][Ring2][Ring1][Branch2] |
CC(C)CNC(=O)CN[C@H]1CCN(C(=O)C[C@H]2CCNC2=O)C1 | 1,419,379,709 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C@H1][C][C][N][C][Ring1][Branch1][=O][C][Ring1][=C] |
CC(C)=C(C)CC(=O)N1CC[C@@H](C)C[C@H]1CNCc1nc(C)no1 | 1,689,097,231 | [C][C][Branch1][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1] |
C[C@H]1CN(C[C@@H]2CCCCCC[C@@H]2O)C[C@@H]1O | 2,302,478,422 | [C][C@H1][C][N][Branch1][=N][C][C@@H1][C][C][C][C][C][C][C@@H1][Ring1][Branch2][O][C][C@@H1][Ring1][#C][O] |
CC/C(C)=C\C(=O)N1C[C@H]2CCN([C@H](C)c3nnc(CC)o3)C[C@H]2C1 | 1,689,219,452 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][S][C@H1][Branch1][C][C][C][=N][N][=C][Branch1][Ring1][C][C][O][Ring1][#Branch1][C][C@H1][Ring1][#C][C][Ring2][Ring1][C] |
CC(C)(C)OC(=O)N[C@H]1CC=C(C(=O)Nc2ccc(C(=O)NCCN3CCCC3)cc2)C1 | 1,353,386,982 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][S][C][Ring2][Ring1][Branch2] |
Cc1cc(CO)cc(C)c1CNC(=O)CC(F)(F)C(F)(F)F | 928,467,086 | [C][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][C][C][=C][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] |
C[C@H]1[C@H](NCCn2ccnc2)C[C@H]2CC[C@H]1N2C(=O)OC(C)(C)C | 709,314,280 | [C][C@H1][C@H1][Branch1][O][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C@H1][C][C][C@H1][Ring1][#C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCN(C(=O)Cc1cccc(OCC(F)(F)F)c1)[C@H]1CCOC1 | 361,212,688 | [C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C@H1][C][C][O][C][Ring1][Branch1] |
CCCCNC(=O)c1c(Cl)n[nH]c1C | 899,917,649 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][Cl][=N][NH1][C][=Ring1][=Branch1][C] |
COCC1(C(=O)N[C@H]2CCC[C@H]2C)CC(N)C1 | 2,213,264,758 | [C][O][C][C][Branch1][=C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][C][C][Branch1][C][N][C][Ring1][=C] |
CN(Cc1ccncn1)[C@](C)(CN)C1CC=CC1 | 2,070,815,518 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C@][Branch1][C][C][Branch1][Ring1][C][N][C][C][C][=C][C][Ring1][Branch1] |
CC(C)(C)NC(=O)CNC[C@H]1CCC[C@@H]1NC(=O)C=C1CCCCC1 | 1,482,671,062 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][C][C][C][C][Ring1][=Branch1] |
CN[C@H]1CC[C@H](S(=O)(=O)C2CCCCC2)C1 | 82,820,120 | [C][N][C@H1][C][C][C@H1][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C] |
CNC(=O)CN1CCC(NC(=O)N[C@H](C)c2cc(F)ccc2N2CCN(C)CC2)CC1 | 514,142,772 | [C][N][C][=Branch1][C][=O][C][N][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2] |
O=C(Cc1cscn1)NCCCNC(=O)C(=O)NCC1CC1 | 1,522,915,303 | [O][=C][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1] |
Cc1cccc([C@@H](CC(F)(F)F)NN)n1 | 1,962,236,596 | [C][C][=C][C][=C][C][Branch1][#C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][N][=N][Ring1][=C] |
CN[C@H](C1CCCC1)[C@H](O)c1cc(C)n(C)n1 | 2,011,829,021 | [C][N][C@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C@H1][Branch1][C][O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1] |
COc1cc(NC[C@@]2(C)CCCC2(F)F)ccc1Br | 2,111,680,689 | [C][O][C][=C][C][Branch1][P][N][C][C@@][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][F][F][=C][C][=C][Ring1][S][Br] |
CCn1cc([C@@](C)(O)[C@H](N)CC2CCC2)nn1 | 1,943,480,964 | [C][C][N][C][=C][Branch2][Ring1][Ring1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][N][C][C][C][C][C][Ring1][Ring2][N][=N][Ring1][#C] |
N[C@@H]1C[C@@H]1C(=O)N[C@H]1C[C@@H]2CCC[C@@H]2C1 | 1,957,813,913 | [N][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2] |
CC(C)CCO[C@@H](C)C(=O)N[C@H]1CCN(C(=O)/C=C/C(C)(C)C)C1 | 1,493,836,288 | [C][C][Branch1][C][C][C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
CN(C(=O)[C@@H]1C[C@]12C[C@@H](N)C2)[C@@H]1CC[C@@H]2C[C@H]2C1 | 2,309,098,456 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][C][C@][Ring1][Ring1][C][C@@H1][Branch1][C][N][C][Ring1][Branch1][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1] |
CCN(CCNC(=O)c1csnn1)Cc1ccc(C)cc1Cl | 1,390,945,528 | [C][C][N][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Cl] |
Cc1cc(Cl)ccc1CN(C)C[C@H](C)NC(=O)C12CCN(CC1)C2 | 1,420,658,595 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1] |
C[C@H](CNC(=O)C1(C(=O)N(C)C)CC1)NC(=O)CCN(C)C | 1,705,115,771 | [C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C] |
C[C@H]1CN(C(=O)C(=O)NCc2cn(C)nc2-c2ccccc2)CC[C@H]1N1CCN(C)CC1 | 495,883,314 | [C][C@H1][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring2][Ring1][Branch2][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
NC1CCC(COCC2COCCOC2)CC1 | 2,014,453,417 | [N][C][C][C][C][Branch1][=N][C][O][C][C][C][O][C][C][O][C][Ring1][#Branch1][C][C][Ring1][S] |
CN[C@@H](C)CCN1C[C@@H]2C[C@H]1CN2C(C)C | 1,896,275,887 | [C][N][C@@H1][Branch1][C][C][C][C][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][Branch1][C][C][C] |
CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)c1c(F)cccc1Cl | 405,617,496 | [C][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] |
CCn1ncc(CN2C[C@@H]3C[C@H]2CN3C(=O)C[C@@H](C)CC(C)(C)C)n1 | 1,400,586,220 | [C][C][N][N][=C][C][Branch2][Ring1][#C][C][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] |
CC[C@](C)(COC)NC1=NCCCS1 | 1,887,162,328 | [C][C][C@][Branch1][C][C][Branch1][Ring2][C][O][C][N][C][=N][C][C][C][S][Ring1][=Branch1] |
C=CCCN[C@@H]1CCN(C(=O)c2cnn3c(OC)cccc23)C1 | 1,182,953,302 | [C][=C][C][C][N][C@@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][C][Branch1][Ring1][O][C][=C][C][=C][C][=Ring1][O][Ring1][Branch2][C][Ring2][Ring1][C] |
COc1ccc(-c2ccn(-c3ccc(SCc4cccc5cccnc45)nn3)n2)cc1 | 436,237,174 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][=C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][S][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][=N][Ring2][Ring1][C][N][=Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=N] |
C[C@@H](N[C@@H](CO)C1CC1)[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1 | 1,993,739,404 | [C][C@@H1][Branch1][N][N][C@@H1][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][C@H1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C] |
COc1cc(Br)ccc1[C@H](O)[C@@H]1NCC[C@H]1C1CC1 | 2,231,218,408 | [C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][N][C][C][C@H1][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CCOc1ccccc1[C@@H](C(=O)O)N(C)C=O | 111,068,140 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C][=O] |
CCN[C@@H](CC1CC(C2CC2)C1)c1nnnn1C | 2,075,424,456 | [C][C][N][C@@H1][Branch1][#C][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch1][C][=N][N][=N][N][Ring1][Branch1][C] |
CCN(CCNCc1ccnc(Cl)c1)C(=O)C[C@H](C)n1cccn1 | 1,497,482,812 | [C][C][N][Branch1][S][C][C][N][C][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1] |
CN(Cc1cscn1)c1nnc(CN2CCCC2=O)n1CCc1cccc(C(N)=O)c1 | 1,298,440,373 | [C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] |
CCOc1ccc(NC(=O)C(=O)N(C)CCNS(=O)(=O)c2ccc(C)cc2)cc1F | 442,573,497 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2][F] |
CCC[C@@H](Cl)C(=O)N[C@H]1CCc2nc(NC(=O)C3=COCCC3)sc2C1 | 1,826,171,230 | [C][C][C][C@@H1][Branch1][C][Cl][C][=Branch1][C][=O][N][C@H1][C][C][C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][O][C][C][C][Ring1][=Branch1][S][C][=Ring1][=C][C][Ring2][Ring1][C] |
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cc(Br)cc2nc[nH]c12 | 503,961,008 | [C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][N][=C][NH1][C][Ring1][#Branch2][=Ring1][Branch1] |
CCn1cc(C(=O)N[C@H](C)[C@@H](C)NC(=O)CC(C)(C)CC)c(C)n1 | 1,486,703,123 | [C][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] |
Nc1c[nH]c2ccc(Br)cc2c1=NCCc1ncco1 | 2,363,947,323 | [N][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][O][=N][C][C][C][=N][C][=C][O][Ring1][Branch1] |
C[C@@H]1CCC[C@H]1c1nc(S)c(Br)c(C(C)(C)C)n1 | 384,726,540 | [C][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][=N][C][Branch1][C][S][=C][Branch1][C][Br][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][N] |
O=C(C[C@@H]1CCC[C@H](C(F)(F)F)C1)NCCCN1CCOC1=O | 1,632,422,259 | [O][=C][Branch2][Ring1][Ring2][C][C@@H1][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][N][C][C][C][N][C][C][O][C][Ring1][Branch1][=O] |
CCn1cc([C@@H](O)[C@H]2NCCCC2(C)C)cn1 | 2,013,226,281 | [C][C][N][C][=C][Branch1][P][C@@H1][Branch1][C][O][C@H1][N][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=N][Ring1][#C] |
CCCCC(=O)NC[C@@]1(C)CCCN(Cc2nc(C3CC3)n[nH]2)C1 | 1,500,474,810 | [C][C][C][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][C][N][Branch1][S][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][Ring1][S] |
C[C@H](N[C@@H]1CCNC[C@H]1C)c1ccnn1C | 1,937,830,048 | [C][C@H1][Branch1][O][N][C@@H1][C][C][N][C][C@H1][Ring1][=Branch1][C][C][=C][C][=N][N][Ring1][Branch1][C] |
O=C(C1CCCC1)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@@H](O)CCl | 1,847,559,397 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][Cl] |
O=C(c1cn[nH]c1)N1CCC[C@H]2CN(CCOCCO)C[C@H]21 | 1,733,603,933 | [O][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][C][C@H1][C][N][Branch1][#Branch1][C][C][O][C][C][O][C][C@H1][Ring1][O][Ring1][#C] |
O=C(c1csc(Cl)n1)N1CCCN1 | 1,954,653,445 | [O][=C][Branch1][O][C][=C][S][C][Branch1][C][Cl][=N][Ring1][=Branch1][N][C][C][C][N][Ring1][Branch1] |
CN(C[C@@H]1C[C@@H]1C(F)F)C[C@]12C[C@H](CO1)C2 | 1,896,953,338 | [C][N][Branch1][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F][C][C@][C][C@H1][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1] |
C[C@@H](COCc1ccccc1)NC(=O)c1nn[nH]c1-c1ccccc1 | 194,201,332 | [C][C@@H1][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN[C@@H]1CCCC[C@@H]1N1C[C@@H]2CN(C)C[C@@H]2C1 | 706,969,418 | [C][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][C@@H1][C][N][Branch1][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2] |
CC(C)[C@H](CN1CC2(CSC2)C1)C(=O)O | 1,928,610,106 | [C][C][Branch1][C][C][C@H1][Branch1][#C][C][N][C][C][Branch1][=Branch1][C][S][C][Ring1][Ring2][C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CC(C)C(=O)N1CC[C@H](NC[C@@H](O)CN2C(=O)CCC2=O)C1 | 1,714,319,118 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][Ring1][P] |
CC(C)[C@@H](N)c1ccc2c(c1)NC(=O)CO2 | 34,978,284 | [C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2] |
C[C@@H](C#N)CNC(=O)C(=O)Nc1ccc(OC(F)F)c(F)c1 | 91,279,762 | [C][C@@H1][Branch1][Ring1][C][#N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][O] |
CCNC(=O)[C@@H]1C[C@H]1c1cccc(OC)c1 | 340,323,276 | [C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] |
C[C@H](O)CN(C)NC(=O)[C@H](C)Oc1ccccc1 | 910,183,059 | [C][C@H1][Branch1][C][O][C][N][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C=CCN1CC[C@H](NC(=O)c2cccc(NC(N)=O)c2)C[C@@H]1C | 948,021,004 | [C][=C][C][N][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring1][C] |
COC(=O)[C@](C)(CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CC(C)C)c1ccccc1 | 470,305,198 | [C][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C/C(=C\Cn1ccc(=O)c(C)c1)C(=O)O | 309,095,024 | [C][/C][=Branch1][P][=C][\C][N][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O] |
C[C@H]1CC[C@](N)(Cc2cc(Br)cs2)c2ccccc21 | 137,051,926 | [C][C@H1][C][C][C@][Branch1][C][N][Branch1][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] |
CCCc1cc(C(=O)N(C)CCNC(=O)c2cc(C)oc2C)ccn1 | 1,373,356,985 | [C][C][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][=C][C][=N][Ring2][Ring1][=Branch1] |
CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 | 33,833,236 | [C][C][Branch1][C][C][C][C][C][C@][Branch1][C][C][Branch2][Ring2][=C][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C][C@][Ring1][=C][Ring2][Ring1][Ring2][C][O][Ring2][Ring1]... |
Cc1nc(C(=O)N[C@@H](C)c2ccoc2)cc(=N)[nH]1 | 2,042,327,540 | [C][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][=C][O][C][=Ring1][Branch1][=C][C][=Branch1][C][=N][NH1][Ring1][P] |
Cc1ccc(C(=O)Cn2cc(C(=O)O)cc(C#N)c2=O)s1 | 1,600,330,784 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][Ring1][C][#N][C][Ring1][O][=O][S][Ring2][Ring1][Ring2] |
O=C(NCCS(=O)(=O)NCc1ccccc1)C(=O)Nc1ccc([C@H]2CCOC2)cc1 | 559,537,420 | [O][=C][Branch2][Ring1][Branch1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][C][=C][Ring1][O] |
COc1nscc1CNC[C@@H](NC(=O)[C@H]1CCCC12CC2)C1CC1 | 1,439,472,836 | [C][O][C][=N][S][C][=C][Ring1][Branch1][C][N][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
C=C=CCC[C@H](NCC)[C@]1(O)CO[C@H](C)[C@@H]1C | 2,010,988,951 | [C][=C][=C][C][C][C@H1][Branch1][Ring2][N][C][C][C@][Branch1][C][O][C][O][C@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C] |
O[C@@H]([C@H]1CCCC(F)(F)C1)C1(COCc2ccccc2)CNC1 | 2,243,700,289 | [O][C@@H1][Branch1][#C][C@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Ring1][=N] |
Cc1cc(CC(=O)N2CC[C@@]3(C2)CN(C(=O)[C@@H]2COc4ccccc4O2)CCO3)no1 | 1,784,360,076 | [C][C][=C][C][Branch2][Ring2][N][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][=C] |
CC[C@@H]1CCC[C@H]1Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CC[C@@H](C)[C@@H](O)C1 | 1,614,128,793 | [C][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][Ring1][Branch2] |
Cn1cccc([C@H]2NC[C@@H]2C(C)(C)C)c1=O | 1,983,879,637 | [C][N][C][=C][C][=C][Branch1][#C][C@H1][N][C][C@@H1][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][=O] |
CCCN1CCC[C@H](N[C@@H]2COC(=O)C2)CC1 | 2,253,311,901 | [C][C][C][N][C][C][C][C@H1][Branch1][N][N][C@@H1][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][Ring1][=C] |
O=C(O)c1ccc2[nH]cc(C=NNC(=O)[C@@H]3CCO[C@H]3c3ccccc3)c2c1 | 1,776,107,253 | [O][=C][Branch1][C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][=N][N][C][=Branch1][C][=O][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] |
Cn1nc2c(c1C(=O)Nc1nc3c(s1)C[C@H](NC(=O)CCSC(=N)N)CC3)CCC2 | 1,824,238,227 | [C][N][N][=C][C][=Branch2][Ring2][#Branch1][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][S][C][=Branch1][C][=N][N][C][C][Ring1][S][C][C][C][Ring2][Ring1][O] |
CC(C)NS(=O)(=O)CCn1c(Cc2cn3ccccc3n2)nnc1N1CCC[C@@H]1C | 1,741,714,811 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=N][N][=C][Ring1][#C][N][C][C][C][C@@H1][Ring1][Branch1][C] |
COC(=O)C1(F)CC(=O)C1 | 606,301,446 | [C][O][C][=Branch1][C][=O][C][Branch1][C][F][C][C][=Branch1][C][=O][C][Ring1][=Branch1] |
Cc1c(C(=O)CN2CCC(C(C)(F)F)CC2)sc2ncnn12 | 1,852,604,880 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2][S][C][=N][C][=N][N][Ring2][Ring1][Branch1][Ring1][Branch1] |
CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)c2cc(NC(C)=O)ccc2F)cc1 | 64,692,511 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][F][C][=C][Ring2][Ring1][N] |
C=CCN1CC[C@H](NC(=O)c2noc3c2COCC3)[C@@H](C)C1 | 945,062,662 | [C][=C][C][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][O][C][C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring1] |
CC[C@@H](C)C(=O)NCC(=O)NC[C@@H](C)N(C)c1nccnc1C#N | 1,113,616,304 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N] |
Cc1ccc(S(=O)(=O)NC(=O)C=Cc2scnc2C)c(C)c1 | 2,310,139,863 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][S][C][=N][C][=Ring1][Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] |
COCCCCN(Cc1ccccc1)c1nnc(C)cc1C(=N)N | 2,004,302,270 | [C][O][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=N][N] |
O=C(NCc1ccc(C(F)F)cc1)Nc1ccc(Cl)cc1F | 185,584,530 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][=C][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] |
CC(C)(CO)CN1[C@H]2CC[C@H]1CC(=O)C2 | 238,113,752 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][N][C@H1][C][C][C@H1][Ring1][Branch1][C][C][=Branch1][C][=O][C][Ring1][Branch2] |
O[C@@]1(Cc2cn(C(F)(F)F)cn2)CCOC1 | 1,901,571,928 | [O][C@@][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][=Branch2][C][C][O][C][Ring1][#C] |
C#CCCN1CCCC[C@@H](NC(=O)C[C@@H]2CCCS2(=O)=O)C1 | 1,034,322,381 | [C][#C][C][C][N][C][C][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][Ring2][Ring1][C] |