smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
CCO[C@@H]1C[C@@H](NC(=O)N2CCN(c3ccccc3)CC2)[C@H]1Oc1ccccc1 | 1,681,784,652 | [C][C][O][C@@H1][C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C@H1][Ring2][Ring1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCCN(C)CC1CCN(C(=O)CCOc2ccc(C=O)cc2OC)CC1 | 274,703,892 | [C][C][C][C][N][Branch1][C][C][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][O][C][C][C][Ring2][Ring1][Branch1] |
Cn1ccc2c(NC(=O)C(=O)NCCc3ccccc3Cl)cccc2c1=O | 504,008,493 | [C][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O] |
CCC[C@H]1CCCN(c2nnc(-c3c(N)n[nH]c3C)n2C[C@H]2CCCCO2)C1 | 1,263,584,960 | [C][C][C][C@H1][C][C][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][N][C][C][Branch1][C][N][=N][NH1][C][=Ring1][=Branch1][C][N][Ring1][N][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring2][Ring1][=Branch2] |
Cc1[nH]ccc1C(=O)N1CC[C@@H](CNC(=O)c2csnn2)[C@H]1c1cccnc1 | 1,803,749,606 | [C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCC[C@H](CNC(=O)c1ccccc1I)C(=O)OCC | 580,520,129 | [C][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][I][C][=Branch1][C][=O][O][C][C] |
COc1ccccc1NC(=O)[C@@H]1CCCN(Cc2nnc(-c3ccco3)o2)C1 | 932,647,704 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][C][C][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][C][Ring1][P] |
O=C(N[C@@H]1C[C@H]1c1cc(F)c(F)c(F)c1)[C@H]1CCCN1C(=O)c1ccccc1 | 437,366,212 | [O][=C][Branch2][Ring1][Branch2][N][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CNS(=O)(=O)CCn1c(-c2ccc(Cl)nc2)nnc1N1CC[C@H]([C@@H]2CCOC2)C1 | 1,299,302,169 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C][C@H1][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2] |
C[C@]1(Cn2c(Cc3ccccn3)nnc2N2CCSCC2)CCCS1 | 1,751,304,684 | [C][C@][Branch2][Ring1][N][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][S][C][C][Ring1][=Branch1][C][C][C][S][Ring2][Ring1][Branch2] |
C1C[C@H](Cn2c(-c3nc(C4CC4)no3)nnc2N2CCC3(CCO3)CC2)CO1 | 1,123,113,355 | [C][C][C@H1][Branch2][Ring2][Branch2][C][N][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=N][N][=C][Ring1][=N][N][C][C][C][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][C][Ring1][=Branch2][C][O][Ring2][Ring1][N] |
CC(=O)c1ccc(N2C[C@@H](C)O[C@H](C3CC3)C2)c(I)c1 | 853,559,324 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C][Branch1][C][I][=C][Ring1][P] |
COC[C@@]1(C(=O)OC)CCN(C(=O)CCCOc2ccc3c(c2)CCC3)C1 | 452,576,072 | [C][O][C][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
CC(C)CNC(=O)N1CCC[C@@H](CC(=O)NCc2ncc(-c3ccccc3)[nH]2)C1 | 155,997,044 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][C][Ring2][Ring1][=Branch1] |
CN(Cc1nc(Cc2ccccc2)no1)[C@@H](C(=O)O)c1cc(F)c(F)c(F)c1 | 830,874,930 | [C][N][Branch2][Ring1][Ring2][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2] |
Cc1cc(-c2nn[nH]n2)cnc1C(=O)Nc1ccc([C@@H](F)C(F)(F)F)cc1 | 1,591,880,479 | [C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][N][=C][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C@@H1][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N] |
C=C(C)CCN1CC[C@H](CCNC(=O)c2cc3cccn3cn2)C1 | 1,267,558,186 | [C][=C][Branch1][C][C][C][C][N][C][C][C@H1][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Ring1][Branch1][C][=N][Ring1][=Branch2][C][Ring2][Ring1][Ring1] |
CC[C@H](NCc1ccc(C(=O)N2CCN(C)CC2)cc1)c1cc(Cl)cc(Cl)c1O | 806,132,352 | [C][C][C@H1][Branch2][Ring1][N][N][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O] |
C=C[C@H](C)N1CCN(c2ncc(C)s2)CC1 | 1,975,511,607 | [C][=C][C@H1][Branch1][C][C][N][C][C][N][Branch1][O][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][N] |
CS(=O)(=O)c1nc(C(=O)Nc2nc3c(s2)CSCC3)c2ccccn12 | 376,078,830 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][S][C][C][Ring1][#Branch1][=C][C][=C][C][=C][N][Ring2][Ring1][Branch1][Ring1][=Branch1] |
COC1(OC)CCOC[C@@H]1NC(=O)c1cc(Br)cn1C(C)C | 912,848,545 | [C][O][C][Branch1][Ring1][O][C][C][C][O][C][C@@H1][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][Branch1][C][C][C] |
CCC(CC)CN(CC)c1ccc(CNC2CC2)cc1Cl | 163,986,530 | [C][C][C][Branch1][Ring1][C][C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][C][=C][Ring1][O][Cl] |
CC(C)C(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)OC(C)(C)C)cc1 | 462,154,688 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] |
COC(=O)c1c(NC(=O)CN[C@@H](CO)C2CCCC2)sc2c1CCCC2 | 589,305,469 | [C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C@@H1][Branch1][Ring1][C][O][C][C][C][C][C][Ring1][Branch1][S][C][=C][Ring2][Ring1][C][C][C][C][C][Ring1][=Branch1] |
C[C@@H](Nc1ccc(-c2nn[nH]n2)cc1)c1ccc(N2CCOCC2)cc1 | 1,603,681,032 | [C][C@@H1][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] |
CC(C)[C@@H](OC(=O)c1ccc(Cl)c(N2CCCC2=O)c1)C(=O)N1CCCC1 | 926,701,815 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] |
CCCNC(=O)[C@H]1CN(C(=O)C(=O)N2CCC[C@H](CO)CC2)c2ccccc2O1 | 491,725,044 | [C][C][C][N][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Ring1][C][O][C][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][#Branch1] |
CCS(=O)(=O)C1(CNC(=O)N2CCN(Cc3cc(OC)ccc3OC)CC2)CC1 | 1,253,372,885 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][C][Ring1][P][C][C][Ring2][Ring1][Branch2] |
COC(=O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)c1nccc2c(S(N)(=O)=O)cccc12 | 1,648,092,230 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][N][Ring1][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][=C][Ring1][#Branch2] |
CCOCC(=O)N1CCCC2(CCN(C(=O)CC34CCCN3CCC4)CC2)C1 | 1,809,201,496 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][P][C][Ring2][Ring1][=Branch1] |
CC(C)Oc1ccc(CNC(=O)C(=O)NCc2cccc3c2OCCO3)cc1 | 1,335,497,172 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] |
C#CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc([C@@H]2CCCCN2C(=O)[C@@H]2C[C@@H]2C2CC2)[nH]n1 | 1,820,833,284 | [C][#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][N][C][C][=C][Branch2][Ring1][#Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][NH1][N][=Ring2][Ring1][Ring1] |
C[C@]1(CNCC#C[Si](C)(C)C)CCCOC1 | 1,988,584,131 | [C][C@][Branch1][=C][C][N][C][C][#C][Si][Branch1][C][C][Branch1][C][C][C][C][C][C][O][C][Ring1][#C] |
CCCN(CC)c1nnc(-c2cccc(-c3nn[nH]n3)c2)n1C[C@@H]1CC[C@@H](F)C1 | 1,590,622,149 | [C][C][C][N][Branch1][Ring1][C][C][C][=N][N][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][N][Ring1][S][C][C@@H1][C][C][C@@H1][Branch1][C][F][C][Ring1][=Branch1] |
CC(=O)N1CCN(c2nnc(C3CCC3)n2C[C@H]2CSCCS2)CC1 | 1,722,788,809 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C][C@H1][C][S][C][C][S][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] |
Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)NCCNS(=O)(=O)c3cccnc3)C2)n1 | 448,520,969 | [C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][=C] |
Cc1ccc([C@H](C)C(=O)N2CC[C@@H](CNC(=O)c3ccc4cc(C)ccc4n3)[C@@H]2c2cccnc2)cc1 | 1,809,098,221 | [C][C][=C][C][=C][Branch2][Branch1][Ring1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][O][C@@H1][Ring2][Ring1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][Ring2] |
NC(=O)C[C@H](NC(=O)c1nn(-c2ccc(F)cc2F)cc1O)C1CCCCC1 | 611,875,192 | [N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=N][O][C][C][C][C][C][C][Ring1][=Branch1] |
CC(C)[C@H]1CC[C@H](C(=O)N[C@@H](C)CCNS(=O)(=O)c2ccccc2)CC1 | 549,203,855 | [C][C][Branch1][C][C][C@H1][C][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] |
C=CCn1c([C@@H]2CCCOC2)nnc1N1CC[C@@H](C2CCOCC2)C1 | 643,683,816 | [C][=C][C][N][C][Branch1][=Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C@@H1][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O] |
CCO[C@H]1C[C@@H](NCC(=O)NCc2ccc(S(C)(=O)=O)cc2)C1(CC)CC | 425,434,214 | [C][C][O][C@H1][C][C@@H1][Branch2][Ring1][O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][Branch1][Ring1][C][C][C][C] |
C[C@H]1CCCCN1C(=O)CN1CCN(C(=O)CNC(=O)c2cccc(O)c2)CC1 | 471,397,899 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] |
CCCC#CC[C@@H](O)c1csc([C@H](C)N)n1 | 1,994,177,907 | [C][C][C][C][#C][C][C@@H1][Branch1][C][O][C][=C][S][C][Branch1][=Branch1][C@H1][Branch1][C][C][N][=N][Ring1][Branch2] |
C[C@@H]1OCC[C@@]12CN(C(=O)[C@H]1CC(c3ccccc3[N+](=O)[O-])=NO1)CCO2 | 279,514,930 | [C][C@@H1][O][C][C][C@@][Ring1][Branch1][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@H1][C][C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][=N][O][Ring1][=C][C][C][O][Ring2][Ring1][=Branch1] |
C[C@@H]1CCN(c2cc(C(=O)N(CCC#N)Cc3cccnc3)ccn2)C1 | 437,699,758 | [C][C@@H1][C][C][N][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][Ring2][C][Ring2][Ring1][=Branch2] |
C[C@H](CNC(=O)C(=O)N(C)Cc1nccn1CC(F)(F)F)CN1CCOCC1 | 578,387,961 | [C][C@H1][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][N][C][C][O][C][C][Ring1][=Branch1] |
N#C[C@H]1CN([C@@H]2C=CCCCCC2)[C@H]2CCN1C2 | 2,319,893,044 | [N][#C][C@H1][C][N][Branch1][O][C@@H1][C][=C][C][C][C][C][C][Ring1][Branch2][C@H1][C][C][N][Ring1][#C][C][Ring1][Branch1] |
CN1CC[C@@](O)(Cn2c(CC(C)(C)C)nnc2N2CCC3(CCCCC3)C2)C1 | 1,554,358,172 | [C][N][C][C][C@@][Branch1][C][O][Branch2][Ring2][Ring2][C][N][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][#Branch2][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][O] |
Brc1cccc2sc(N3CCN(C[C@H]4CCOC4)CC3)nc12 | 621,275,987 | [Br][C][=C][C][=C][C][S][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring1][N][=N][C][Ring2][Ring1][Branch1][=Ring1][P] |
O=C1Nc2c(C(=O)Nc3nc4c(s3)C[C@H](NC(=O)C(O)O)CC4)cccc2C1=O | 1,819,342,091 | [O][=C][N][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][O][O][C][C][Ring1][=N][C][=C][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][O][=O] |
CCN(C[C@H]1CCN(Cc2ccccc2)C1)C(=O)NCCc1cccnc1OC | 573,770,611 | [C][C][N][Branch2][Ring1][Ring2][C][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C] |
C#CCN(CC#CC)c1nnc(C)n1C[C@@H](C)c1ncc(C)s1 | 1,748,867,177 | [C][#C][C][N][Branch1][Branch1][C][C][#C][C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C@@H1][Branch1][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1] |
Cc1ccccc1C[C@@H](C)NC(=O)CN1CCC[C@](CO)(Cc2ccccc2)C1 | 463,451,777 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C@][Branch1][Ring1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
CC(C)(C)NC(=O)CN1CCC(CNC(=O)NC[C@@H]2CCCC2(F)F)CC1 | 458,529,862 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F][C][C][Ring2][Ring1][Ring1] |
COC1(C#CC(=O)[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)CCCC1 | 2,316,305,638 | [C][O][C][Branch2][Ring1][Ring2][C][#C][C][=Branch1][C][=O][C@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C][C][C][Ring1][S] |
Cc1nc(NC(=O)C(=O)N2CCCO[C@H](C(C)C)C2)ccc1Br | 294,482,960 | [C][C][=N][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Branch1][Br] |
COCCN(CC(C)C)c1nnc([C@]2(C)CNC(=O)C2)n1Cc1cccs1 | 1,515,214,492 | [C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][=C][C@][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][S][Ring1][Branch1] |
CC(C)N1C[C@H](NC(=O)c2cc(-c3cccs3)n(-c3ccccc3)n2)CC1=O | 1,544,966,953 | [C][C][Branch1][C][C][N][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][S][C][C][Ring2][Ring1][Branch2][=O] |
COc1ccc(NC(=O)CCn2ccnc2)cc1OCc1cn2ccccc2n1 | 511,801,394 | [C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][S][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] |
COC(=O)c1n[nH]cc1NC(=O)CCSc1ccc(Br)cc1 | 476,829,637 | [C][O][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
O=C(c1cccc2nscc12)N1CCCC[C@H]1C1CCN(C(=O)[C@@]2(F)CCCCC2(F)F)CC1 | 1,830,971,098 | [O][=C][Branch1][=C][C][=C][C][=C][C][=N][S][C][=C][Ring1][=Branch2][Ring1][Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@@][Branch1][C][F][C][C][C][C][C][Ring1][#Branch1][Branch1][C][F][F][C][C][Ring1][P] |
COc1ccccc1OCC(=O)Nc1cccc(NC(=O)N[C@H](C)c2cc3ccccc3o2)c1 | 511,511,210 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][Ring2][Ring1][Branch1] |
CC(C)(C)OC(=O)N1C[C@H]2[C@H](C1)OC[C@@H]2C(=O)Nc1nc(O)nc(O)c1Br | 2,182,285,966 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][O][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=C][Ring1][Branch2][Br] |
CC(C)(c1nc([C@H]2CCS(=O)(=O)C2)no1)c1ccccc1Br | 290,017,751 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][O][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
CCc1c(NC(=O)CS(=O)(=O)CCOC)cnn1-c1ccccc1Cl | 276,677,485 | [C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][C][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
CC(C)Cc1nnc(N2CCS(=O)CC2)n1CC(C)(C)c1ccccc1F | 1,541,483,690 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][N][N][C][C][S][=Branch1][C][=O][C][C][Ring1][#Branch1][N][Ring1][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CC[C@H]1CCCN1c1nnc(Cc2ccncc2)n1CCCN1CCCCC1=O | 1,546,678,264 | [C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O] |
Cc1ccc2cc(C(=O)Nc3cc([C@@H]4CCCCN4C(=O)CCn4nc(C)cc4C)[nH]n3)sc2c1 | 1,821,528,656 | [C][C][=C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][NH1][N][=Ring2][Ring1][=Branch1][S][C][Ring2][Ring1][=C][=C][Ring2][Ring2][C] |
COc1cc(NC(=O)C(=O)N[C@@H](CO)CC2CCC2)ccc1Br | 280,587,787 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][C][C][C][C][Ring1][Ring2][=C][C][=C][Ring2][Ring1][Ring2][Br] |
O=c1cc2ncc(-c3n[nH]cc3[N+](=O)[O-])cn2[nH]1 | 13,114,031 | [O][=C][C][=C][N][=C][C][Branch1][=N][C][=N][NH1][C][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][=C][N][Ring1][=C][NH1][Ring1][P] |
CN(C(=O)NCc1cccc(NC(=O)OC(C)(C)C)c1)[C@H]1CC(C)(C)OC1=O | 854,265,397 | [C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][C@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][=O] |
CCc1cccc(NC(=O)C(=O)NCC[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1 | 850,698,384 | [C][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2] |
COCCN(C)CCCNC(=O)NCc1cc(OC)ccc1Br | 616,098,490 | [C][O][C][C][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Br] |
O=C(NC[C@@H]1CN2CCC[C@H]2CO1)N1Cc2ccccc2-c2ccccc2C1 | 729,507,734 | [O][=C][Branch1][S][N][C][C@@H1][C][N][C][C][C][C@H1][Ring1][Branch1][C][O][Ring1][=Branch2][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
CS(=O)(=O)N[C@H]1CCCC[C@H]1CNC(=O)C(=O)Nc1cccc(-n2cnnn2)c1 | 507,621,046 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] |
C#CCCCCC(=O)NCC1(O)CN(Cc2c(C)cccc2Cl)C1 | 1,699,913,095 | [C][#C][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][=C][C][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][=C] |
CC(C)(C)OC(=O)NCc1nc2c(s1)CCN(C(=O)c1ccccc1[N+](=O)[O-])C2 | 1,455,273,890 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring2][Ring1][C] |
CC[C@@H](CNC(=O)c1c(C)nn2c(C)cc(C)nc12)N1CCc2ccccc2C1 | 122,884,842 | [C][C][C@@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][=Ring1][N][Ring1][Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H]3C(C)(C)C3(F)F)nnc12 | 1,161,683,965 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch1][Branch1][C][F][F][=N][N][=C][Ring2][Ring1][O][Ring2][Ring1][C] |
CC(C)N1CC[C@@H](N(C)C(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c2ccc(Cl)cc2)C1 | 1,642,573,895 | [C][C][Branch1][C][C][N][C][C][C@@H1][Branch2][Ring2][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch2] |
COCc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)n2ncnc2n1 | 301,059,137 | [C][O][C][C][C][=C][Branch2][Ring1][=N][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][N][N][=C][N][=C][Ring1][Branch1][N][=Ring2][Ring1][#Branch2] |
C=CCOc1cccnc1C(=O)Nc1cn(Cc2ccccc2)nn1 | 338,860,164 | [C][=C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N] |
CC1(C)CC(CN2CC[C@H](CCNC(=O)c3ccc(C#N)[nH]3)C2)C1 | 1,366,829,934 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][=C][C][N][C][C][C@H1][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][NH1][Ring1][#Branch1][C][Ring1][P][C][Ring2][Ring1][#Branch1] |
CCO[C@H]1CCCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCSC)C1 | 1,728,950,164 | [C][C][O][C@H1][C][C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch2][Ring1][Ring1][C@H1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][#Branch2][N][Ring1][#C][C][C][C][S][C][C][Ring2][Ring1][#Branch2] |
CCN(C(=O)c1cc(S(=O)(=O)N(C)C)oc1C)[C@H](C)c1cccc(OC)c1 | 177,114,867 | [C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][O][C][=Ring1][O][C][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] |
CC(C)(C)OC(=O)NCCCOC(=O)COc1ccc2c(c1)CCC(=O)N2 | 726,340,573 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] |
COCCN1C[C@H](Cn2c([C@H](C)Oc3ccc(F)cc3)nnc2N2CCOCC2)CC1=O | 1,730,776,163 | [C][O][C][C][N][C][C@H1][Branch2][Ring2][Ring1][C][N][C][Branch1][P][C@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][O][=O] |
CCC(F)(F)CN1CCC2(CC(=NO)C2)C1 | 1,917,309,321 | [C][C][C][Branch1][C][F][Branch1][C][F][C][N][C][C][C][Branch1][#Branch2][C][C][=Branch1][Ring1][=N][O][C][Ring1][=Branch1][C][Ring1][#Branch2] |
C[C@@H](O)CN1CCN(C(=O)CN(Cc2ccccc2)Cc2ccccc2)CC1 | 186,835,476 | [C][C@@H1][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2] |
CC(=O)Nc1ccccc1C(F)(F)C(=O)O[C@H](C(=O)NC(C)(C)C)C(C)C | 837,883,426 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C] |
CC(C)N(CCN(C)c1cnc(-c2nn[nH]n2)cn1)C(=O)C1=CCCCCC1 | 1,574,276,562 | [C][C][Branch1][C][C][N][Branch2][Ring1][Branch2][C][C][N][Branch1][C][C][C][=C][N][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][C][=N][Ring1][O][C][=Branch1][C][=O][C][=C][C][C][C][C][C][Ring1][#Branch1] |
C[C@@H]1CN(c2ccc(NC(=O)[C@H](Oc3ccccc3)C(C)(C)O)cc2)CCO1 | 854,512,243 | [C][C@@H1][C][N][Branch2][Ring2][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring2][Ring1][Branch1][C][C][O][Ring2][Ring1][O] |
C[C@H]1CN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)C[C@H](C(F)(F)F)O1 | 745,942,987 | [C][C@H1][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Branch2] |
CCCCNC(=O)C1CCN(C(=O)C(=O)NC[C@@H](CC)c2ccccc2)CC1 | 1,117,160,605 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] |
COc1ccccc1[C@H](CC(C)C)NC(=O)c1cc(C)ccc1S(N)(=O)=O | 154,872,767 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][S][Branch1][C][N][=Branch1][C][=O][=O] |
Cc1cc([C@H](NC(=O)C(=O)N[C@H](C)c2cnn(C(C)C)c2)C2CC2)ccc1F | 554,068,929 | [C][C][=C][C][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][#Branch2][F] |
CS(=O)(=O)c1ccc(Cn2nnnc2N2CC[C@@H](C3CC3)C2)cc1Cl | 1,120,294,705 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][N][=N][N][=C][Ring1][Branch1][N][C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2][Cl] |
CC1CCN(S(=O)(=O)c2ccc(NC(=O)C(=O)N[C@@]3(C)CCOC3=O)cc2)CC1 | 810,480,385 | [C][C][C][C][N][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][O][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][N] |
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)[C@@H]1C[C@H]1c1cccc([N+](=O)[O-])c1 | 1,352,749,961 | [C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] |
CCS(=O)(=O)CCn1c(-c2cc(Br)cn2C)nnc1N(C)CCOC | 1,768,241,991 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][N][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][=N][N][=C][Ring1][N][N][Branch1][C][C][C][C][O][C] |