smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H]1CC[C@@H](CN[C@@H]2CCCC2(F)F)N1 | 1,974,766,156 | [C][C@@H1][C][C][C@@H1][Branch1][=C][C][N][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F][N][Ring1][=C] |
N#Cc1cc2ccccc2nc1NCCC(=O)NCCC(=O)O | 1,601,091,294 | [N][#C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O] |
Cc1ccc(N2C[C@@H](O)CC23CNC3)c(C)c1 | 2,013,640,588 | [C][C][=C][C][=C][Branch1][S][N][C][C@@H1][Branch1][C][O][C][C][Ring1][=Branch1][C][N][C][Ring1][Ring2][C][Branch1][C][C][=C][Ring1][S] |
CC(C)(C)OC(=O)N[C@@H](CS(=O)(=O)CCC(N)=O)C(=O)O | 1,892,341,740 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O] |
C[C@@H]1C[C@H](N(C)C[C@@]23CNC[C@@H]2C3)CCN1C | 1,906,951,736 | [C][C@@H1][C][C@H1][Branch1][S][N][Branch1][C][C][C][C@@][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][C][N][Ring1][#C][C] |
COC1([C@@H](NN)c2ccc(F)c(F)c2C)CC1 | 2,007,212,736 | [C][O][C][Branch2][Ring1][Branch1][C@@H1][Branch1][Ring1][N][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][Ring1][#C] |
CCN1CCCN(CCc2cccnn2)[C@@H](C)C1 | 1,966,425,897 | [C][C][N][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][N][=N][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Ring1][S] |
CC[C@@H](CNC(=O)[C@H](OC)C1CC1)NC(=O)c1ccccc1C(C)C | 1,398,958,119 | [C][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] |
C=C1CC(C)(C(=O)NC[C@@H]2CN(C(=O)Cc3cc(C)on3)C[C@H]2O)C1 | 1,081,752,631 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][C@H1][Ring1][=C][O][C][Ring2][Ring1][Branch2] |
COCC(C)(C)CO[C@@]1(CCN)CCOC1 | 1,983,132,509 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][O][C@@][Branch1][Ring2][C][C][N][C][C][O][C][Ring1][Branch2] |
O=C(N[C@H]1CCCN(CCOCC2CC2)C1)c1ccc(Cl)cc1 | 1,692,157,638 | [O][=C][Branch2][Ring1][Branch1][N][C@H1][C][C][C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CN1CCC[C@@H](Nc2cccc(C3CC3)n2)C1=O | 1,963,968,276 | [C][N][C][C][C][C@@H1][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][=Branch2][C][Ring1][S][=O] |
CC[C@H]1C[C@@H]1NC(=O)c1cscc1C(=O)O | 380,983,376 | [C][C][C@H1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O] |
N[C@H](CN1CC[C@@H](F)C1=O)C1CCCCCC1 | 2,301,880,908 | [N][C@H1][Branch1][=N][C][N][C][C][C@@H1][Branch1][C][F][C][Ring1][=Branch1][=O][C][C][C][C][C][C][C][Ring1][#Branch1] |
Cc1cnc(C)c(N[C@H]2C[C@H]3CC[C@@H]2O3)n1 | 87,792,161 | [C][C][=C][N][=C][Branch1][C][C][C][Branch1][=N][N][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1][=N][Ring1][#C] |
CCO[C@H]1C[C@H](NC[C@]2(C)CCCN2)C1 | 1,893,851,721 | [C][C][O][C@H1][C][C@H1][Branch1][=N][N][C][C@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][Ring1][N] |
CC[C@@H](N)CCN1CCn2c(nc(C)c2C)C1 | 2,004,302,153 | [C][C][C@@H1][Branch1][C][N][C][C][N][C][C][N][C][=Branch1][#Branch2][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Ring1][O] |
C[C@H](NC=O)C(=O)N1CCCC[C@H]1c1cc(NC(=O)[C@@H](N)c2cccc(Cl)c2)n[nH]1 | 1,817,350,919 | [C][C@H1][Branch1][Ring2][N][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][NH1][Ring1][P] |
O=C(N[C@@H](CC1CCC1)C(=O)O)N[C@H]1CC[C@@H]1OCc1ccccc1 | 2,062,907,244 | [O][=C][Branch1][P][N][C@@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][O][N][C@H1][C][C][C@@H1][Ring1][Ring2][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@]1(N=c2[nH]ncs2)CCCC[C@H]1C(=O)O | 1,936,162,152 | [C][C@][Branch1][=Branch2][N][=C][NH1][N][=C][S][Ring1][Branch1][C][C][C][C][C@H1][Ring1][N][C][=Branch1][C][=O][O] |
Cc1ccoc1C(=O)N1CCC([C@H]2CCCCN2C(=O)CC2CCC(C)(C)CC2)CC1 | 1,830,422,289 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][C][C][Ring2][Ring1][#Branch1] |
CC(C)C(=O)NCC1[C@@H]2CN(C(=O)CC(C)(C)CC(F)F)C[C@@H]12 | 1,383,360,401 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][F][C][C@@H1][Ring1][S][Ring1][#C] |
O=C(Cc1coc(-c2ccc(Cl)cc2)n1)OCc1nc2cc(Br)ccc2o1 | 803,339,947 | [O][=C][Branch2][Ring1][=Branch1][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][N][O][C][C][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] |
CCC(O)(CC)CNC(=O)N[C@H](Cc1nccn1C)c1ccccc1 | 74,870,250 | [C][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cccc(OCCNC(=O)CN2CCN([C@@H]3CCN(c4ccccc4)C3=O)CC2)c1 | 303,477,899 | [C][C][=C][C][=C][C][Branch2][Ring2][Branch2][O][C][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][Ring1][C@@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][#C] |
COc1ncc(F)cc1[C@H](O)c1ncccn1 | 2,252,861,134 | [C][O][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C][=N][C][=C][C][=N][Ring1][=Branch1] |
C=CCCC(=O)NCC1(N[C@@H]2CCN(CC=C)C2=O)CCC1 | 1,754,978,422 | [C][=C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][#C][N][C@@H1][C][C][N][Branch1][Ring2][C][C][=C][C][Ring1][Branch2][=O][C][C][C][Ring1][=C] |
CCC(=O)NC1CC(CNC(=O)CCCCc2ccc(F)cc2)C1 | 1,718,058,465 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] |
C#CCOCCC(=O)N(CC)C1CN(C(=O)c2cc(CC)nn2C)C1 | 1,079,772,588 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][C][=N][N][Ring1][#Branch1][C][C][Ring1][=C] |
CCOC(=O)C(F)(F)C(=O)[C@@H]1CCCCO1 | 706,681,047 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
CO[C@@H](C(=O)N[C@H]1C[C@@H](NCc2cc(C)sc2C)C1)C1CCC1 | 1,366,156,031 | [C][O][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][=C][N][C][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][Ring1][=N][C][C][C][C][Ring1][Ring2] |
CCCCOCCN1CC[C@H]1CNC(=O)[C@H]1CCCCC1(F)F | 1,499,027,189 | [C][C][C][C][O][C][C][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C][Ring1][=Branch1][Branch1][C][F][F] |
C[C@H]1CN(C2CCN(C3CCC3)CC2)C(=O)N1 | 2,016,689,915 | [C][C@H1][C][N][Branch1][P][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][S] |
CC[C@H](N)CN(C)C(=O)[C@](C)(CC)C(F)F | 1,900,068,337 | [C][C][C@H1][Branch1][C][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][Ring1][C][C][C][Branch1][C][F][F] |
CCN(Cc1cnn(C)c1)C(=O)C1(F)CC1 | 843,776,375 | [C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][C][C][Ring1][Ring2] |
COc1ccc(COCCCn2c(C)nnc2N2CCO[C@@H](c3nccs3)C2)cc1 | 1,768,690,920 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][O][C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][N][C][C][O][C@@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][O][C][=C][Ring2][Ring1][N] |
COC(=O)c1ccc(CC(=O)Nc2ccccc2OCC2CC2)cn1 | 866,026,710 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][C][=N][Ring2][Ring1][Branch1] |
CCOC(=O)C[C@@H](NC(=O)[C@@H]1Cc2ccc(F)cc21)c1ccncc1 | 590,886,880 | [C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] |
Cc1ccc(NC(=O)C(=O)NCCCCC#N)cc1C(=O)O | 832,941,626 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][#N][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O] |
C[C@@H](NCCC(C)(C)O)[C@@H]1CCCCO1 | 393,586,490 | [C][C@@H1][Branch1][N][N][C][C][C][Branch1][C][C][Branch1][C][C][O][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
CCc1cc(NC(=O)C(=O)N2CCC[C@H](OC(F)F)C2)ccc1F | 672,948,938 | [C][C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][F][F][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Branch1][F] |
C[C@@H]1N(C)CC[C@@]1(O)c1cccc(OCF)c1 | 2,253,055,331 | [C][C@@H1][N][Branch1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C][=C][C][=C][C][Branch1][Ring2][O][C][F][=C][Ring1][=Branch2] |
CC[C@H](O)[C@@H](C)NC(=O)CC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 | 1,963,186,119 | [C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
COCc1ccccc1[C@H](O)[C@H](CCN)OC | 2,016,742,651 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Branch1][Ring2][C][C][N][O][C] |
O=C(CNC(=O)C(=O)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)NCC(F)(F)F | 503,712,013 | [O][=C][Branch2][Ring2][Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring1][P][N][C][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)C[C@@H]1CN([C@@H]2CO[C@@H](C)[C@@H]2C)CCN1 | 405,620,968 | [C][C][Branch1][C][C][C][C@@H1][C][N][Branch1][N][C@@H1][C][O][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch1][C][C][C][N][Ring1][=N] |
CSc1ccccc1[C@H](O)c1cnnn1C | 125,196,540 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][N][=N][N][Ring1][Branch1][C] |
O=C(N[C@H]1CCN(Cc2ccccc2)C1)N1CCCCC[C@H]1CCO | 672,682,438 | [O][=C][Branch2][Ring1][Ring2][N][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][C][O] |
Cc1nn(C)cc1CNCC[C@H](C)NC(=O)c1cnc(C(C)C)s1 | 1,668,338,936 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2] |
Cc1cc(C)c2nc(C3CC3)cc(C(=O)N(CCc3ccccn3)Cc3ccncc3)c2c1 | 438,106,462 | [C][C][=C][C][Branch1][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][=C][Ring2][Ring1][S] |
Cn1ccc(CN[C@@H](CO)CNC(=O)CC[C@@H]2CCOC2)n1 | 1,410,596,526 | [C][N][C][=C][C][Branch2][Ring1][#Branch1][C][N][C@@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C][C@@H1][C][C][O][C][Ring1][Branch1][=N][Ring2][Ring1][Branch1] |
CN[C@H]1COC[C@@H]1c1ccc(C(F)(F)F)nn1 | 1,951,044,560 | [C][N][C@H1][C][O][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=N][Ring1][#Branch2] |
Cc1cncc(CCC(=O)N[C@H](Cc2ccccc2)CN(C)C)c1 | 292,386,154 | [C][C][=C][N][=C][C][Branch2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] |
Cc1ocnc1C(=O)NCCCNC(=O)c1ccc2ccccc2c1 | 1,703,326,490 | [C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
CO[C@@H]1CCC[C@@H]1NC[C@H]1C[C@@H]2[C@@H](N)C[C@H]2C1 | 1,911,485,471 | [C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][C@H1][C][C@@H1][C@@H1][Branch1][C][N][C][C@H1][Ring1][Branch1][C][Ring1][Branch2] |
CCn1c(=O)n(CC)c2nc(NC(=O)CCC(=O)NCC3(SC)CCCCC3)ccc21 | 1,654,819,418 | [C][C][N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=N][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][S][C][C][C][C][C][C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][=N] |
CO[C@H]1C[C@H](CNC2CC(CSC)(NC(=O)OC(C)(C)C)C2)C1 | 2,212,398,947 | [C][O][C@H1][C][C@H1][Branch2][Ring1][=C][C][N][C][C][C][Branch1][Ring2][C][S][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][C][Ring2][Ring1][Branch1] |
CCOCCC(=O)N(C)C1CC(NC(=O)CC(=O)N(C)C)C1 | 1,718,835,767 | [C][C][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][=N] |
N#Cc1ccc(C(=O)NS(=O)(=O)c2ccc(C(N)=O)s2)s1 | 750,707,753 | [N][#C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][Ring1][Branch2][S][Ring2][Ring1][Ring1] |
Cc1cc(N2CCC[C@@H](NC(=O)Cc3ccc(OCc4c(C)noc4C)cc3)C2)n(C)n1 | 470,200,081 | [C][C][C][=C][Branch2][Ring2][#Branch2][N][C][C][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=C][O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring1][#C][C][Ring2][Ring1][=Branch2][N][Branch1][C][C][N][=Ring2][Ring1][#C] |
CCc1cnc([C@H](O)[C@H]2C[C@@]23CCCNC3)nc1 | 2,062,518,490 | [C][C][C][=C][N][=C][Branch1][P][C@H1][Branch1][C][O][C@H1][C][C@@][Ring1][Ring1][C][C][C][N][C][Ring1][=Branch1][N][=C][Ring1][S] |
CCC[C@H](CNCC)O[C@H]1CCOC[C@@H]1F | 1,991,729,425 | [C][C][C][C@H1][Branch1][Branch1][C][N][C][C][O][C@H1][C][C][O][C][C@@H1][Ring1][=Branch1][F] |
C/C(=C/C(=O)NCCN(Cc1nccn1C(F)F)C1CC1)C1CC1 | 1,317,548,741 | [C][/C][=Branch2][Ring1][=C][=C][/C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
CCCCCN1CC[C@@H](N2CCN(C(=O)c3occc3C)CC2)C1 | 1,500,161,141 | [C][C][C][C][C][N][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][=C][C][Ring2][Ring1][Ring1] |
CC=C(C)CN1CCC[C@@H](n2cc(C(=O)NC3CCCC3)nn2)C1 | 2,297,523,533 | [C][C][=C][Branch1][C][C][C][N][C][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][=N][Ring1][=N][C][Ring2][Ring1][Ring1] |
COC[C@@H]1CCN(c2cc(C(=N)N)cc(C)n2)C1 | 228,815,641 | [C][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=C][C][Branch1][C][C][=N][Ring1][#Branch2][C][Ring1][#C] |
CC(C)CCCN[C@H]1CCN(C(=O)COc2cccnc2)[C@@H](C)C1 | 1,269,974,005 | [C][C][Branch1][C][C][C][C][C][N][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Ring1][P] |
CCC1(F)CN(C[C@@H](O)CN2CCCCC2)C1 | 1,944,798,978 | [C][C][C][Branch1][C][F][C][N][Branch1][#C][C][C@@H1][Branch1][C][O][C][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C] |
CCc1nn(C)c(C(=O)N[C@H]2C[C@H](CNC(=O)OC(C)(C)C)C2(C)C)c1Br | 2,192,385,033 | [C][C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][Branch1][C][C][C][=C][Ring2][Ring1][Branch2][Br] |
N[C@H](C1=COCC1)c1ccc2c(c1)CCO2 | 381,231,863 | [N][C@H1][Branch1][Branch2][C][=C][O][C][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] |
O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O | 100,656,018 | [O][=C][Branch1][P][N][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C@@H1][Ring1]... |
NC[C@H]1C[C@@H]1CN1C(=O)CCC12CCCC2 | 1,982,111,868 | [N][C][C@H1][C][C@@H1][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][C][C][C][Ring1][Branch1] |
Nc1cccc(C(=O)OC[C@@H]2C[C@@]23CCOC3)c1 | 2,077,466,140 | [N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C@@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][=C][Ring1][P] |
C[C@@H]1CC[C@@H](N(C)C(=O)[C@H](N)CCF)CS1 | 1,983,777,072 | [C][C@@H1][C][C][C@@H1][Branch1][S][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][F][C][S][Ring1][#C] |
CCOC(=O)c1cc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)C[C@@H]2CCCCO2)ccn1 | 1,793,771,376 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][O] |
CO[C@H]1CCC[C@H](CNCCCC(N)=O)C1 | 1,985,920,664 | [C][O][C@H1][C][C][C][C@H1][Branch1][O][C][N][C][C][C][C][Branch1][C][N][=O][C][Ring1][=C] |
CC1(C)C[C@@H]1CCC(=O)[C@@H]1CNCCO1 | 1,921,477,818 | [C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][C][C][=Branch1][C][=O][C@@H1][C][N][C][C][O][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CC[C@]2(COC(=O)C3CCN(c4ccc(Cl)nn4)CC3)C[C@@H]12 | 1,853,379,713 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][C][C][Ring1][=N][C][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] |
CC[C@](N)(COCCC(C)(C)C)C(=O)OC | 1,995,476,715 | [C][C][C@][Branch1][C][N][Branch1][=N][C][O][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C] |
C[C@@H]1CN(Cc2ccccc2)CCCN1[C@]1(C(=O)O)CC[C@@H](NC(=O)OC(C)(C)C)C1 | 2,305,246,647 | [C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Ring1][=C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S] |
C=CCCC(C)(C)C(=O)N1CC[C@@H](CNC(=O)CCN2C(=O)C=CC2=O)[C@@H]1c1cccnc1 | 1,803,912,518 | [C][=C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][Ring1][=Branch1][=O][C@@H1][Ring2][Ring1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC[C@H](C)CC(=O)N[C@H]1CC[C@@H]1C(=O)OC | 2,210,272,257 | [C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][O][C] |
O=C(Nc1ccc(F)c(N2CCCS2(=O)=O)c1)C(=O)N[C@H]1CCCC12CCOCC2 | 506,455,116 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][F][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C][C][C][Ring1][Branch1][C][C][O][C][C][Ring1][=Branch1] |
CCCS(=O)(=O)Nc1cccc(NC(=O)C(=O)N[C@H]2CCCC3(C2)OCCO3)c1 | 784,994,919 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][O][C][C][O][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] |
CC[C@H](NC/C=C/CNC(=O)c1cc[nH]n1)c1ccc(F)cc1F | 1,716,268,653 | [C][C][C@H1][Branch2][Ring1][C][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
CCCN(CCNC(=O)[C@H]1CC[C@H](C)CC1)C(=O)[C@@]1(C)CCOC1 | 1,431,821,644 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][O][C][Ring1][=Branch1] |
O=C(NC[C@@H]1CCN1Cc1ccccc1)c1cccc(CN2CCS(=O)(=O)CC2)c1 | 1,131,496,700 | [O][=C][Branch2][Ring1][C][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][S][C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][=C][Ring1][#C] |
CC(C)[C@@H]1C[C@H]1c1nc(N2CCCNCC2)n[nH]1 | 2,079,518,843 | [C][C][Branch1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=N][C][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][#Branch1][=N][NH1][Ring1][N] |
CC(C)(C)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)Cc1cnsn1 | 702,446,983 | [C][C][Branch1][C][C][Branch1][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][=N][S][N][=Ring1][Branch1] |
O=C(Nc1cc([C@@H]2CCCCN2C(=O)C[C@H]2CCCCO2)[nH]n1)[C@H]1CCCS1(=O)=O | 1,821,831,062 | [O][=C][Branch2][Ring2][C][N][C][C][=C][Branch2][Ring1][=Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Ring2][C@H1][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] |
CSc1nc(C)cc([C@H](O)[C@@H]2C[C@H](C)N2)n1 | 1,899,720,374 | [C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][=C][C@H1][Branch1][C][O][C@@H1][C][C@H1][Branch1][C][C][N][Ring1][Branch1][=N][Ring1][=C] |
CC[C@H](CC#N)NC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1C | 128,121,448 | [C][C][C@H1][Branch1][Ring2][C][C][#N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][C] |
CC(C)(C)CN(Cc1ccccc1)[C@@]1(CN)CCCC[C@H]1C1CC1 | 1,946,863,591 | [C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][Ring1][C][N][C][C][C][C][C@H1][Ring1][Branch2][C][C][C][Ring1][Ring1] |
C[C@]1(CNC2CC3(CNC3)C2)C[C@@H]1C(F)(F)F | 2,011,941,912 | [C][C@][Branch1][S][C][N][C][C][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][C][Ring1][#Branch1][C][C@@H1][Ring1][N][C][Branch1][C][F][Branch1][C][F][F] |
CN[C@H](C)C(C)(C)C[C@]1(O)CCN(C)[C@@H]1C | 1,979,842,605 | [C][N][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][C][O][C][C][N][Branch1][C][C][C@@H1][Ring1][#Branch1][C] |
N[C@H]1C[C@@H]2CCC[C@H](C1)[C@@]2(O)Cc1ccncc1 | 2,258,089,373 | [N][C@H1][C][C@@H1][C][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@][Ring1][#Branch1][Branch1][C][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
COc1ccc(O[C@H](C)C(=O)OCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)cc1 | 11,655,915 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=C] |
COC[C@](C)(N)[C@H](O)c1ccc(C)cc1F | 721,190,390 | [C][O][C][C@][Branch1][C][C][Branch1][C][N][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F] |
COc1ccc(C(=O)Nc2cccc(OCCNC(=O)Cc3ccc(C=O)cc3)c2)cc1 | 1,633,727,281 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=C] |
CN(C)[C@H](C(=O)NC1[C@@H]2CN(c3ccncc3C#N)C[C@@H]12)C1CC1 | 1,093,319,825 | [C][N][Branch1][C][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][C@@H1][Ring1][=C][Ring1][=N][C][C][C][Ring1][Ring1] |