smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
N[C@H]1COCC[C@@H]1N1C[C@H]2C[C@H]1CCC2(F)F | 1,943,876,134 | [N][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][N][C][C@H1][C][C@H1][Ring1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][F][F] |
N=c1cc(C2CC2)nc([C@@H]2[C@@H]3COC[C@@H]32)[nH]1 | 1,902,418,351 | [N][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Branch1][O][C@@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][NH1][Ring1][#C] |
O=C(NC1(c2ccc(NC(=O)c3cnc(O)nc3O)cc2)CCC1)c1cn2ncccc2n1 | 1,788,566,264 | [O][=C][Branch2][Ring2][Branch2][N][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O][C][=C][Ring1][P][C][C][C][Ring2][Ring1][Branch1][C][=C][N][N][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] |
O=C(c1ncc[nH]c1=O)N1CCCC2(CC1)CC2 | 1,971,640,864 | [O][=C][Branch1][#Branch2][C][=N][C][=C][NH1][C][Ring1][=Branch1][=O][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][C][C][Ring1][Branch1] |
CC(C)[C@@H](NC(=O)N[C@@H]1C[C@H]1c1ccc(F)cc1F)c1ccccc1 | 1,563,624,259 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC1(C)CC(CN[C@@]23CC[C@@H](C2)[C@@H](O)[C@H]3O)C1 | 2,007,882,409 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring2][C][N][C@@][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Ring1][S] |
CN(CC1(CO)CC1)C(=O)N[C@@H](c1ccc(Cl)cc1)c1cccc(S(C)(=O)=O)c1 | 446,687,892 | [C][N][Branch1][O][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2] |
COc1ccc(F)cc1CNC[C@H](O)CF | 1,937,667,056 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][C@H1][Branch1][C][O][C][F] |
CN1C(=O)NC[C@]12CC[C@H]1COCC[C@@H]1C2 | 723,667,684 | [C][N][C][=Branch1][C][=O][N][C][C@][Ring1][=Branch1][C][C][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2] |
CCNC(=O)N[C@H](C)C(=O)N1CC[C@H](CNC(=O)[C@@H](O)C(C)(C)C)[C@H]1c1cccnc1 | 1,803,072,664 | [C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CN(C)CCC(=O)N[C@H]1CC12CCN(CCCC1CCCC1)CC2 | 1,490,598,999 | [C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][Ring1][Ring1][C][C][N][Branch1][O][C][C][C][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C] |
COc1cc(C(=O)N2CCCC23CN(C(=O)CNC(=O)c2ccco2)C3)cc(OC)c1C | 1,846,869,880 | [C][O][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N][C] |
C[C@@H](C(=O)Nc1nc2c(s1)C[C@H](NC(=O)/C=C/C(=O)c1cccs1)CC2)n1cncn1 | 1,826,788,614 | [C][C@@H1][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring2][Ring1][Ring1][N][C][=N][C][=N][Ring1][Branch1] |
Cc1cc([C@](C)(O)[C@@H]2CC[C@H](N)C2)nc(C)n1 | 1,911,125,596 | [C][C][=C][C][Branch2][Ring1][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring1][S] |
CC[C@@H]1CCCN(C(=O)C2CC3(CCN3)C2)C1 | 1,998,021,580 | [C][C][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][C][N][Ring1][Ring2][C][Ring1][#Branch1][C][Ring1][#C] |
CS(=O)(=O)N1CC[C@@H](NC(=O)N2CC=C[C@H]2C(=O)O)C1 | 2,176,976,187 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C][Ring1][S] |
CCN1CC(CN(C)C2CCC(N)CC2)C1 | 692,259,166 | [C][C][N][C][C][Branch1][P][C][N][Branch1][C][C][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1][C][Ring1][=C] |
CC1CC(C)(CC(=O)C[C@H]2CN(C(=O)OC(C)(C)C)CC2(C)C)C1 | 2,246,570,789 | [C][C][C][C][Branch1][C][C][Branch2][Ring1][P][C][C][=Branch1][C][=O][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][Branch1][C][C][C][C][Ring2][Ring1][#Branch1] |
CCCNC(=O)[C@H](C)N1CC[C@@H]1CN(C)C(=O)c1ccc(C#N)[nH]1 | 1,233,715,111 | [C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][NH1][Ring1][#Branch1] |
CC(=O)NC[C@H]1CN(c2nnc(-c3ccc(Cl)cc3F)n2Cc2ccn(C)n2)CCO1 | 1,301,899,367 | [C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][N][Ring1][=N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][O][Ring2][Ring1][#Branch2] |
CCN(C[C@H]1CCN(C(=O)c2nc(Br)c3ccccn23)C1)CC(F)(F)F | 1,630,724,167 | [C][C][N][Branch2][Ring1][S][C][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][Branch1][C][Br][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][P][C][C][Branch1][C][F][Branch1][C][F][F] |
COc1cccc2c1OCC(C(=O)N1CCC[C@H]1c1nc(-c3ccccc3)c(C(C)C)o1)=C2 | 607,038,933 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][=C][=C][Ring2][Ring1][O] |
COc1ccccc1-c1nnc2n1C[C@@H](O)CC2 | 258,404,676 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][N][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][C][Ring1][#Branch1] |
CNC(=O)[C@H](C)n1ccc2c(N)cccc21 | 303,081,161 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] |
CCCN(C)C[C@@H]1CCN(C(=O)c2oc3ccccc3c2CSCc2ccccc2)C1 | 464,546,722 | [C][C][C][N][Branch1][C][C][C][C@@H1][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] |
Cc1cc(CO)c(N2C[C@@H]3C[C@]3(CO)C2)nc1C | 2,066,225,405 | [C][C][=C][C][Branch1][Ring1][C][O][=C][Branch1][#C][N][C][C@@H1][C][C@][Ring1][Ring1][Branch1][Ring1][C][O][C][Ring1][Branch2][N][=C][Ring1][S][C] |
CN(C(=O)C1CCN(C2CCC2)CC1)c1c2c(nn1C)CCCC2 | 1,851,982,183 | [C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][#Branch2][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch2] |
CNC[C@@H]1CC[C@@H](CN2CC[C@]2(C)COC)C1 | 2,010,844,774 | [C][N][C][C@@H1][C][C][C@@H1][Branch1][=C][C][N][C][C][C@][Ring1][Ring2][Branch1][C][C][C][O][C][C][Ring1][=C] |
Cc1cc(C)c(S(N)(=O)=O)cc1[C@H](C)N[C@H](C)c1cscn1 | 658,150,844 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][C@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][=C][S][C][=N][Ring1][Branch1] |
O=C(c1cnn2c1NCC2)N(C1CC1)C1CC1 | 1,998,290,559 | [O][=C][Branch1][=N][C][C][=N][N][C][=Ring1][Branch1][N][C][C][Ring1][Branch1][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
Cc1ccc(-c2cc(C(=O)N3C[C@@H](C)[C@](C)(CN)C3)n[nH]2)cc1C | 423,976,699 | [C][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][Ring1][C][N][C][Ring1][=Branch2][=N][NH1][Ring1][S][C][=C][Ring2][Ring1][=Branch1][C] |
C[C@@H](CN)Nc1nc2cnccc2s1 | 703,201,637 | [C][C@@H1][Branch1][Ring1][C][N][N][C][=N][C][=C][N][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] |
CCCNC(=O)OC[C@@H]1CCCCN1C(=O)c1cncc(Cl)c1 | 295,239,741 | [C][C][C][N][C][=Branch1][C][=O][O][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
C=CCOCCN1C[C@@H](NC(=O)c2conc2COC)[C@H](C)C1 | 1,210,235,474 | [C][=C][C][O][C][C][N][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][O][C][C@H1][Branch1][C][C][C][Ring1][P] |
C[C@@H]1CNC[C@H](NC(=O)[C@@H](C)C(F)(F)F)C1 | 1,984,581,039 | [C][C@@H1][C][N][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C] |
O=C(CCCO)N[C@H](C1CCC1)C1CC1 | 324,964,099 | [O][=C][Branch1][Branch1][C][C][C][O][N][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring1] |
CC(C)(C)OC(=O)N1CCc2ccc([C@H](O)C[C@@]34CCC[C@H]3C4)cc21 | 2,070,777,306 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][S][C@H1][Branch1][C][O][C][C@@][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][C][=C][Ring1][#C][Ring2][Ring1][C] |
O=C(N[C@@H]1CCCc2ccccc21)N1CC[C@H]2CC[C@@H](C1)[S@@]2=O | 602,223,686 | [O][=C][Branch1][S][N][C@@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][S@@][Ring1][=Branch1][=O] |
Nc1nc(CCNC[C@@H]2C[C@H]2C2CC2)cs1 | 698,269,291 | [N][C][=N][C][Branch1][#C][C][C][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][=C][S][Ring1][#C] |
Cc1coc([C@H](O)[C@H](N)[C@@H]2[C@@H](C)[C@H]2C)c1 | 1,930,948,401 | [C][C][=C][O][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][C@@H1][Branch1][C][C][C@H1][Ring1][Ring2][C][=C][Ring1][=C] |
COc1cc(C)cc(N2C[C@H]3C[C@H](N)C[C@H]3C2)n1 | 2,065,493,161 | [C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][S][N][C][C@H1][C][C@H1][Branch1][C][N][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring1][S] |
CCCC[C@H](CNC(=O)c1cnc(C)nc1C)NC(=O)[C@H](C)C(C)C | 1,450,254,868 | [C][C][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][C] |
O=C(C#CC1CC1)N1CCCC[C@@H]1[C@@H]1CCCN1CCCO | 1,025,229,061 | [O][=C][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][O] |
CCC[C@H](C)COc1c(F)cc(Br)cc1/C=C/C(=O)O | 715,708,538 | [C][C][C][C@H1][Branch1][C][C][C][O][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][/C][=C][/C][=Branch1][C][=O][O] |
CNC(=S)NCCC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(Cl)nc(OC)c1 | 1,798,978,193 | [C][N][C][=Branch1][C][=S][N][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] |
Cc1cnc(N2CC([C@@H]3CCNC3)C2)c(C)c1 | 2,019,910,304 | [C][C][=C][N][=C][Branch1][S][N][C][C][Branch1][Branch2][C@@H1][C][C][N][C][Ring1][Branch1][C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring1][S] |
COc1ccc(CC2CCN(C(=O)NCCC3(O)CCC3)CC2)cc1 | 375,156,327 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1] |
C[C@@H]1[C@@H](C)[C@@](O)(C(=O)Cc2cccnc2)CCN1C(=O)OC(C)(C)C | 2,321,307,921 | [C][C@@H1][C@@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][N][Ring1][P][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(N[C@@H]1CCOC1)OCCC[C@@H]1CCCN1 | 1,944,158,433 | [O][=C][Branch1][=Branch2][N][C@@H1][C][C][O][C][Ring1][Branch1][O][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1] |
CCc1nccn1[C@@H]1CCCN([C@@H]2CC[C@@H]2O)C1 | 2,026,989,924 | [C][C][C][=N][C][=C][N][Ring1][Branch1][C@@H1][C][C][C][N][Branch1][Branch2][C@@H1][C][C][C@@H1][Ring1][Ring2][O][C][Ring1][O] |
Cc1ccc(-n2cnnn2)cc1NS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 | 486,872,072 | [C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] |
COc1ccc(CN2CCC(CNC(=O)c3c[nH]cc3-c3ccc(Cl)s3)CC2)cc1 | 63,262,435 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][N] |
C=C=CCC[C@@H](NC)[C@H](O)c1ccn(C)n1 | 1,985,466,419 | [C][=C][=C][C][C][C@@H1][Branch1][Ring1][N][C][C@H1][Branch1][C][O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
CC(=O)N(C)c1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(C)C)cn1 | 1,625,797,827 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][=N][Ring2][Ring1][#Branch2] |
CC(C)(N)CNCC1(C)CC(F)(F)C1 | 720,989,645 | [C][C][Branch1][C][C][Branch1][C][N][C][N][C][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
CCN(CCNCC(=O)N(C)C)C(=O)c1cnc2cccnn12 | 1,715,760,467 | [C][C][N][Branch1][=C][C][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1] |
C[C@H](C#N)C(=O)NC1(C)CCN(C(=O)c2c[nH]c(C#N)c2)CC1 | 1,072,962,334 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][C][Ring1][S] |
COC(=O)[C@@H](NC(=O)CN1CCCCC1=O)c1ccn(C)n1 | 348,042,121 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
CCC1(C(=O)NC2(CNC(=O)Cc3ccc(C)o3)CC2)CCCC1 | 1,453,364,750 | [C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring1][=C][C][C][C][C][Ring2][Ring1][=Branch1] |
COC(=O)[C@H](CC(F)(F)F)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C | 463,083,666 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][N][Ring1][=C][C] |
CN(Cc1ccnnc1)C(=N)Nc1ccccc1 | 2,261,252,728 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][N][=C][Ring1][=Branch1][C][=Branch1][C][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@](O)(Cc1cc(Cl)ccc1Br)C[C@@H]1COCCN1 | 394,044,187 | [C][C@][Branch1][C][O][Branch1][=C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br][C][C@@H1][C][O][C][C][N][Ring1][=Branch1] |
CC[C@]1(C(=O)N(C)[C@@H]2CCCN(Cc3ccccc3)C2)CCCN1 | 388,738,246 | [C][C][C@][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][C][C][N][Ring2][Ring1][=Branch1] |
C[C@H](OC(=O)[C@]12C[C@H](CCN1)C2)C(F)(F)F | 1,898,983,152 | [C][C@H1][Branch2][Ring1][Ring1][O][C][=Branch1][C][=O][C@][C][C@H1][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] |
FC(F)(F)OCCOCCOCCc1nc(CCl)cs1 | 2,279,793,975 | [F][C][Branch1][C][F][Branch1][C][F][O][C][C][O][C][C][O][C][C][C][=N][C][Branch1][Ring1][C][Cl][=C][S][Ring1][#Branch1] |
C#CCO[C@@H](C)C(=O)N1CCC[C@@H](NC(=O)Cc2ccc(F)cn2)C1 | 1,070,729,516 | [C][#C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Ring1][P] |
CC(F)(F)[C@H](N)[C@H](O)C[C@@H]1C[C@]12CCOC2 | 1,992,157,744 | [C][C][Branch1][C][F][Branch1][C][F][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C][C@@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1] |
CC[C@@H]1CC[C@H](NC(=O)C2(C(=O)O)CC2)C1 | 1,994,933,744 | [C][C][C@@H1][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][Ring1][=C] |
CCC(=CC(=O)NCCCN(C)C(=O)c1ncc(C)cc1OC)CC | 1,758,355,495 | [C][C][C][=Branch2][Ring1][#C][=C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][C] |
CCC/C=C/CCN[C@@H]1CCC[C@@H](NC(=O)c2cncnc2O)C1 | 1,317,358,025 | [C][C][C][/C][=C][/C][C][N][C@@H1][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][O][C][Ring1][S] |
O=C(N[C@H]1CNCCC1(F)F)N(Cc1ccco1)C1CCCC1 | 418,752,570 | [O][=C][Branch1][=C][N][C@H1][C][N][C][C][C][Ring1][=Branch1][Branch1][C][F][F][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] |
CCC[C@H](COC)N=c1[nH]nc(C2CC2)o1 | 1,937,701,527 | [C][C][C][C@H1][Branch1][Ring2][C][O][C][N][=C][NH1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2] |
Fc1ccc(COC[C@@H]2CCC3(CNC3)CO2)c(Br)c1 | 2,206,279,532 | [F][C][=C][C][=C][Branch2][Ring1][Ring1][C][O][C][C@@H1][C][C][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][C][O][Ring1][=Branch2][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1] |
COC[C@H](C)C[C@@H](NN)c1cnc2c(c1)CCC2 | 2,319,980,577 | [C][O][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][Ring1][N][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] |
O=C(COc1ccc(Cl)c(Cl)c1)NCCOC[C@H]1CCCO1 | 115,427,921 | [O][=C][Branch1][P][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][O][C][C@H1][C][C][C][O][Ring1][Branch1] |
COCCCCCN1CC[C@H]2CC[C@@H](C1)N2C(=O)c1[nH]c(C)nc1C | 1,723,631,911 | [C][O][C][C][C][C][C][N][C][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C] |
CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CSC[C@H]2C(=O)N2CCSCC2)c1 | 64,524,131 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][S][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] |
OC[C@@H](CC(F)F)NCc1ncc(Br)cc1Cl | 631,120,189 | [O][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][N][C][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] |
Oc1cn([C@@H]2C[C@H]2C2CCOCC2)c(O)n1 | 1,897,551,850 | [O][C][=C][N][Branch1][=C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][O][=N][Ring1][#C] |
COC1CC2(C1)CC(N)(c1ncc(F)cn1)C2 | 2,249,688,935 | [C][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Branch1][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Ring1][=N] |
Cc1ccc(CN[C@H](CO)CNC(=O)C23CCC(CC2)CC3)cc1C | 1,403,740,699 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1][C] |
COCCOC1(CNC(=O)CCc2cc(Cl)ccc2Br)CCOCC1 | 1,543,722,400 | [C][O][C][C][O][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br][C][C][O][C][C][Ring2][Ring1][Ring2] |
CC[C@@H](COC)N1C[C@H]2CC[C@@](C(=O)O)(C2)C1 | 2,004,163,318 | [C][C][C@@H1][Branch1][Ring2][C][O][C][N][C][C@H1][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][O] |
CCN1C[C@H](C)[C@H](NC[C@H](C)CN(C)C)C1 | 309,975,654 | [C][C][N][C][C@H1][Branch1][C][C][C@H1][Branch1][=N][N][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][Ring1][=C] |
N[C@H]1CCn2cc(-c3cc[nH]c3)nc2C1 | 74,209,993 | [N][C@H1][C][C][N][C][=C][Branch1][Branch2][C][C][=C][NH1][C][=Ring1][Branch1][N][=C][Ring1][#Branch2][C][Ring1][=C] |
C[C@@H]1CCN([C@H](CN)c2cccnc2)[C@@H](CNC(=O)OC(C)(C)C)C1 | 2,044,613,756 | [C][C@@H1][C][C][N][Branch1][=C][C@H1][Branch1][Ring1][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2] |
CCNCCC(=O)N(C)[C@@H]1CCO[C@H](C)C1 | 721,412,417 | [C][C][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
CN[C@@H](C(=O)c1cncc(OC)c1C)C(C)C | 2,006,432,042 | [C][N][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Branch1][C][C][C] |
CCCC(=O)N1C[C@H]2C[C@@H](NC(=O)CCCOC(C)C)CC[C@H]2C1 | 1,572,026,774 | [C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][O][C][Branch1][C][C][C][C][C][C@H1][Ring1][S][C][Ring2][Ring1][Ring1] |
CO[C@@]1(C)CN(Cc2nscc2Br)CC[C@@]1(C)OC | 2,227,250,374 | [C][O][C@@][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=N][S][C][=C][Ring1][Branch1][Br][C][C][C@@][Ring1][=C][Branch1][C][C][O][C] |
C[C@H](CNC(=O)c1ccc(F)cc1)N(C)C(=O)C1(C(F)(F)F)CC1 | 1,395,029,445 | [C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1] |
CC(C)=CC[C@@H](NC(=O)OC(C)(C)C)[C@H](O)CC1CC(=C2CCC2)C1 | 2,061,687,097 | [C][C][Branch1][C][C][=C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][C][C][=Branch1][#Branch1][=C][C][C][C][Ring1][Ring2][C][Ring1][Branch2] |
CN(CCN(C)C(=O)[C@@H]1CCN(C)C1=O)Cc1ncccn1 | 1,732,589,317 | [C][N][Branch2][Ring1][=Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][C][=N][C][=C][C][=N][Ring1][=Branch1] |
C[C@@H]1C[C@]1(CNC(=O)OC(C)(C)C)[C@@H](N)CC12COC(CF)(C1)C2 | 2,023,864,868 | [C][C@@H1][C][C@][Ring1][Ring1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][N][C][C][C][O][C][Branch1][Ring1][C][F][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][Branch2] |
CC(C)[C@H](N)CCNC[C@@]12CCC[C@H]1CCO2 | 1,947,521,329 | [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][C][N][C][C@@][C][C][C][C@H1][Ring1][Branch1][C][C][O][Ring1][Branch2] |
CC[C@H](C)C[C@H](N)CN1CCO[C@H](COC)C1 | 705,859,322 | [C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][N][C][N][C][C][O][C@H1][Branch1][Ring2][C][O][C][C][Ring1][=Branch2] |
Cc1csnc1CN[C@@H](C)[C@@H](N)C(C)C | 1,932,824,093 | [C][C][=C][S][N][=C][Ring1][Branch1][C][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][N][C][Branch1][C][C][C] |
C[C@@H](NC(=O)C(=O)N1CCN(C(=O)[C@H]2CCCO2)CC1)c1ccc(OCC2CC2)c(F)c1 | 584,137,321 | [C][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][Branch1][C][F][=C][Ring1][N] |
CC(F)(F)CCNC(=O)C[C@H]1CCCCN1 | 393,692,994 | [C][C][Branch1][C][F][Branch1][C][F][C][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][C][N][Ring1][=Branch1] |
C[C@H](O)C[C@H](C)CN[C@H]1CCN2CCC[C@H]1C2 | 398,537,123 | [C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][C][C][N][C@H1][C][C][N][C][C][C][C@H1][Ring1][Branch2][C][Ring1][=Branch1] |