smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC[C@@H]1CN(C(=O)/C=C\C(C)(C)C)CC[C@H]1NC(=O)c1cocn1 | 1,738,631,626 | [C][C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][\C][Branch1][C][C][Branch1][C][C][C][C][C][C@H1][Ring1][=C][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1] |
CC(C)(C)[C@@H]1NC[C@@H]1N[C@@H](CO)c1ccccc1 | 2,076,095,287 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][N][C][C@@H1][Ring1][Ring2][N][C@@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)CC(=O)N(C)C[C@H]1CCN(C(=O)C[C@H](C)C(F)(F)F)C1 | 1,388,896,292 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=C] |
Cc1n[nH]c(C)c1CNCc1cccn(C)c1=O | 2,057,621,707 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O] |
O=C(O)c1ccc(OCC23CCC(CC2)N3)nc1 | 2,064,799,817 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][S][O][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][Ring1][#Branch1][N][=C][Ring1][#C] |
C[C@H]1CNC[C@@H]1Oc1nncc2c1CCCC2 | 2,212,956,127 | [C][C@H1][C][N][C][C@@H1][Ring1][Branch1][O][C][=N][N][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] |
CO[C@H](C)CNC[C@@H]1CCOC(C)(C)C1 | 1,647,047,403 | [C][O][C@H1][Branch1][C][C][C][N][C][C@@H1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
Nc1cccnc1SCCCCCO | 51,021,336 | [N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][C][C][C][O] |
C[C@@H](N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1O)c1cnsc1 | 1,897,224,813 | [C][C@@H1][Branch1][S][N][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][#Branch1][O][C][C][=N][S][C][=Ring1][Branch1] |
O=C(c1ccc(-n2cnnn2)cn1)N1CCC[C@@H]1CNCCO | 1,270,098,699 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=N][Ring1][O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][O] |
CCS(=O)(=O)c1ccc([C@@H](C)NC(=O)N(C)[C@@H](C)c2ccc(Cl)c(Cl)c2)cc1 | 551,660,930 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] |
C[C@@H](C(=O)NC1(C#N)CCC1)[C@@H](C)C(=O)NC1(C#N)CCC1 | 276,923,787 | [C][C@@H1][Branch1][S][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1] |
CCc1cnc(CN2CC[C@@](F)(COC)C2)o1 | 1,875,800,188 | [C][C][C][=C][N][=C][Branch1][P][C][N][C][C][C@@][Branch1][C][F][Branch1][Ring2][C][O][C][C][Ring1][=Branch2][O][Ring1][#C] |
C[C@@]12CC[C@@](N[C@H]3CCC(F)(F)[C@@H]3O)(CO1)C2 | 2,015,925,148 | [C][C@@][C][C][C@@][Branch1][S][N][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C@@H1][Ring1][#Branch1][O][Branch1][Branch1][C][O][Ring1][#C][C][Ring1][S] |
Cc1ncc(COC[C@H](N)CC(C)C)o1 | 1,908,403,836 | [C][C][=N][C][=C][Branch1][=C][C][O][C][C@H1][Branch1][C][N][C][C][Branch1][C][C][C][O][Ring1][=C] |
CNCCOCCN(C)c1ccc(C)s1 | 1,959,414,923 | [C][N][C][C][O][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] |
Cn1cc(N)c(-c2ccc3c(n2)CCC3)n1 | 2,245,907,817 | [C][N][C][=C][Branch1][C][N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][Ring1][#C] |
CC=CCCNC(=O)C[C@H](C)CC(=O)O | 1,911,703,973 | [C][C][=C][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][O] |
Cc1ccoc1C(=O)N1C[C@@H](C)[C@H](CCNC(=O)[C@H](F)C(C)C)C1 | 1,371,888,946 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][F][C][Branch1][C][C][C][C][Ring1][S] |
CCCN(CCNC(=O)[C@@H]1[C@H]2CCC[C@H]21)C(=O)[C@@H]1CC12CCCC2 | 1,449,690,928 | [C][C][C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1] |
CN(C(=O)c1cccc(-n2ccnc2O)c1)C(C)(C)CN1CCCC1 | 652,459,418 | [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][O][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C][C][Ring1][Branch1] |
CC(C)(C)NC(=O)CNCCC[C@H]1CC1(F)F | 2,019,567,875 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
NCc1ccc(F)cc1C1=CS[N]C1 | 725,628,334 | [N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][S][NH0][C][Ring1][Branch1] |
CC/C(C)=C\C(=O)N1CC[C@@H](C)C[C@H]1CNCc1nn(CC)nc1C | 1,565,964,659 | [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][N][Branch1][Ring1][C][C][N][=C][Ring1][#Branch1][C] |
C[C@@H]1CCCC[C@@]1(CNCc1cncs1)NC(=O)c1ccon1 | 1,419,366,674 | [C][C@@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][O][C][N][C][C][=C][N][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1] |
COc1cncnc1N[C@H]1CCN2CCCC[C@H]12 | 310,613,961 | [C][O][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C@H1][C][C][N][C][C][C][C][C@H1][Ring1][=Branch2][Ring1][=Branch1] |
COC(=O)c1ccc(CN(C)[C@@H](C)CF)cn1 | 2,249,275,769 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][F][C][=N][Ring1][=N] |
CCS(=O)(=O)N[C@@H]1CCCS[C@H]1C | 1,883,671,888 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C][S][C@H1][Ring1][=Branch1][C] |
Cc1c[nH]nc1C=NNC(=O)[C@H](C)CN1C[C@H](C)O[C@@H](C)C1 | 814,766,810 | [C][C][=C][NH1][N][=C][Ring1][Branch1][C][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2] |
CN[C@H](c1cc2c(cn1)CCC2)[C@H](O)C1(C)CC1 | 2,319,074,113 | [C][N][C@H1][Branch1][S][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][C][C][Ring1][#Branch1][C@H1][Branch1][C][O][C][Branch1][C][C][C][C][Ring1][Ring2] |
CC[C@H](CNC(=O)c1ccc2n[nH]c(C)c2c1)NC(=O)[C@@H]1CC1(C)C | 1,399,023,803 | [C][C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
CCC1(Nc2ccnn2C2CCC2)CNC1 | 1,977,620,854 | [C][C][C][Branch1][#C][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring2][C][N][C][Ring1][=C] |
C[C@@H](O)C[C@@H](C)CNC(=O)CCCCCCNC(=O)OC(C)(C)C | 2,010,304,218 | [C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCCNC[C@@H]1CCN(C(=O)[C@@H](C)C2CC2)C1 | 1,317,320,550 | [C][C][C][N][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][N] |
CCOC(=O)C(CCC1COC1)C(=O)OCC | 1,998,034,799 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][O][C][Ring1][Ring2][C][=Branch1][C][=O][O][C][C] |
C=CCn1cc(C(=O)N[C@H]2[C@@H]3CN(C(=O)C4CC=CC4)C[C@@H]32)nn1 | 976,532,511 | [C][=C][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][C@@H1][Ring1][N][Ring1][=N][N][=N][Ring2][Ring1][Branch1] |
CN(CC1CC(F)C1)C(=O)[C@@H]1CCC(C)(C)N1 | 2,007,158,912 | [C][N][Branch1][O][C][C][C][C][Branch1][C][F][C][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch1] |
CCN[C@@]1(CO)CC[C@H](OC[C@H]2C[C@@H]2C)C1 | 1,993,108,891 | [C][C][N][C@@][Branch1][Ring1][C][O][C][C][C@H1][Branch1][=Branch2][O][C][C@H1][C][C@@H1][Ring1][Ring1][C][C][Ring1][=N] |
CCOC[C@](C)(O)[C@@H](N)c1cn(C(C)C)cn1 | 1,948,749,501 | [C][C][O][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][Ring1][Branch2] |
CC(C)NC[C@H]1CCN1[C@@H]1CCCSC1 | 696,295,434 | [C][C][Branch1][C][C][N][C][C@H1][C][C][N][Ring1][Ring2][C@@H1][C][C][C][S][C][Ring1][=Branch1] |
CC[C@@H](C)N(C)[C@@H](CN)C(C)(C)COC | 700,613,940 | [C][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][C][O][C] |
c1nc2c(s1)CCC[C@@H]2NC[C@@H]1CCCN1 | 2,212,077,351 | [C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C@@H1][Ring1][#Branch1][N][C][C@@H1][C][C][C][N][Ring1][Branch1] |
CCO[C@]1(c2nnc(N3CC(C)(C)OC[C@@H]3C)n2CCCN2CCCC[C@H]2C)CCOC1 | 1,516,161,585 | [C][C][O][C@][Branch2][Ring2][Branch1][C][=N][N][=C][Branch1][S][N][C][C][Branch1][C][C][Branch1][C][C][O][C][C@@H1][Ring1][Branch2][C][N][Ring1][=C][C][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][O][C][Ring2][Ring1][=N] |
C[C@H](C(F)F)N1CC2(CC=CCO2)C1 | 2,242,501,876 | [C][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][N][C][C][Branch1][Branch2][C][C][=C][C][O][Ring1][=Branch1][C][Ring1][=Branch2] |
C[C@@H](c1ccccc1)n1ccc(NC(=O)C(=O)NCc2ncccc2S(C)(=O)=O)n1 | 683,880,400 | [C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring2][Ring1][=Branch1] |
CS[C@@H]1CCC[C@@H]1N(C)[C@H](CN)[C@@H](C)CNC(=O)OC(C)(C)C | 687,907,835 | [C][S][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][Branch1][C][C][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCN(CCNC(=O)C[C@H]1CCCCO1)C(=O)[C@H](C)CC(C)C | 1,387,184,356 | [C][C][N][Branch1][P][C][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][Branch1][C][C][C] |
CCO[C@H](CN[C@H]1CCC[C@@H]1CN)C(C)C | 1,987,876,468 | [C][C][O][C@H1][Branch1][N][C][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][Branch1][C][C][C] |
COCc1cc(O)ccc1NC(=O)c1c(C)nn(CC(F)F)c1C | 1,629,688,634 | [C][O][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][#Branch2][C] |
O=C(c1cc(F)cc(F)c1)N1CCC(OC2CCN(C(=O)c3c[nH]c(=O)cn3)CC2)CC1 | 1,838,538,837 | [O][=C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][C][Branch2][Ring1][O][O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][NH1][C][=Branch1][C][=O][C][=N][Ring1][#Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][=Branch1] |
CC/C(C)=C\C(=O)N1CCC[C@@H]2CN(C(=O)C3=CCOCC3)CC[C@@H]21 | 1,737,465,815 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][C][C][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][O][C][C][Ring1][=Branch1][C][C][C@@H1][Ring1][=C][Ring2][Ring1][C] |
COC[C@@H](CF)N=c1[nH]ccnc1C(F)F | 1,981,699,467 | [C][O][C][C@@H1][Branch1][Ring1][C][F][N][=C][NH1][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][F] |
C=CCCCN(C)C[C@H]1CCN(C(=O)c2cn(C)c(O)n2)C1 | 1,753,355,366 | [C][=C][C][C][C][N][Branch1][C][C][C][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][Branch1][C][O][=N][Ring1][#Branch1][C][Ring1][=C] |
Cc1cnc([C@H](O)c2ncc(F)cc2F)[nH]1 | 1,992,125,252 | [C][C][=C][N][=C][Branch1][P][C@H1][Branch1][C][O][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][NH1][Ring1][#C] |
C=C(Cl)CNC1(CNC(=O)[C@@H]2CC(=O)N(CCOC)C2)CCC1 | 1,440,311,832 | [C][=C][Branch1][C][Cl][C][N][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][Ring1][#Branch2][C][C][C][Ring2][Ring1][C] |
Cc1nscc1N[C@@H](C)c1cccc(NC(=O)OC(C)(C)C)c1 | 1,937,717,909 | [C][C][=N][S][C][=C][Ring1][Branch1][N][C@@H1][Branch1][C][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] |
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]([C@H](O)c3ccnnc3)C[C@@H](C2)C1 | 2,249,758,333 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Branch1][=N][C@H1][Branch1][C][O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][C@@H1][Branch1][Ring2][C][Ring1][=C][C][Ring1][P] |
C[C@@H]1C[C@H](F)CN1C[C@@H]1C[C@@H](N)[C@@H]2C[C@H]12 | 1,957,543,155 | [C][C@@H1][C][C@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][C@@H1][C][C@@H1][Branch1][C][N][C@@H1][C][C@H1][Ring1][#Branch1][Ring1][Ring1] |
CN(CC1(O)CCCC1)C(=O)NCc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 | 502,565,490 | [C][N][Branch1][N][C][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring1][S] |
C[C@@H]1CC[C@H](C(F)(F)F)CN1C(=O)C1CN(CC(F)(F)F)C1 | 673,059,568 | [C][C@@H1][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=Branch2] |
Cc1cccc([C@@H](N)Cn2ccnc2)c1 | 41,046,907 | [C][C][=C][C][=C][C][Branch1][=N][C@@H1][Branch1][C][N][C][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][=C] |
O[C@H]1CCCC[C@@H]1CNc1cnn2cccnc12 | 2,221,389,588 | [O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1] |
CCOC(=O)c1cc2ccccc2cc1NC(=O)c1cnn(CC(OCC)OCC)c1N | 1,634,179,877 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][O][C][C][Branch1][Ring2][O][C][C][O][C][C][C][=Ring1][=N][N] |
Cc1c[nH]cc1C(=O)N[C@H](C)CCCCNC(=O)[C@@H]1[C@H]2CCC[C@H]21 | 1,735,662,556 | [C][C][=C][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
C[C@H]1CN[C@H](c2ccn3ccnc3c2)OC1 | 2,210,214,061 | [C][C@H1][C][N][C@H1][Branch1][=C][C][C][=C][N][C][=C][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][O][C][Ring1][#C] |
C[C@H]1CN[C@H](C)CN1[C@H]1C[C@H](n2cccn2)C1 | 1,997,419,738 | [C][C@H1][C][N][C@H1][Branch1][C][C][C][N][Ring1][#Branch1][C@H1][C][C@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=Branch2] |
CCC[C@H]1CC[C@H](C(=O)N2CCC(OC3CCN(C(=O)[C@@H]4CCC[C@@H]4C)CC3)CC2)CC1 | 1,838,297,963 | [C][C][C][C@H1][C][C][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][=N] |
C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)CCOC | 1,722,297,166 | [C][#C][C@@H1][Branch1][C][C][N][Branch1][C][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][Branch1][C][C][Branch1][C][C][C][C][O][C] |
Cc1nsc(C)c1C(=O)NCC[C@@H](NC(=O)C1CCC1)C(C)C | 1,395,466,171 | [C][C][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Branch1][C][C][C] |
O=C(NCc1cccc(NC(=O)c2ccc(F)cc2)c1)Nc1nc2ccsc2s1 | 605,211,993 | [O][=C][Branch2][Ring1][=N][N][C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][S][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][Branch2] |
Cc1nccnc1N1CCN(C(=O)C(=O)Nc2cc(-c3cc(F)cc(F)c3)nn2C)CC1 | 443,137,648 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=N][N][Ring1][=N][C][C][C][Ring2][Ring1][=Branch2] |
N#CCN1CC2(CC[C@@H](CNC(=O)c3cc(C(N)=O)cs3)O2)C1 | 1,053,702,596 | [N][#C][C][N][C][C][Branch2][Ring1][=C][C][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][O][Ring1][P][C][Ring2][Ring1][Ring2] |
CC(C)[C@@H](CCN(C)C(=O)C(C)(C)C)NC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2 | 1,383,184,631 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1] |
O[C@H]1CCCC[C@@H]1CNCCOC(F)(F)F | 84,178,088 | [O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][O][C][Branch1][C][F][Branch1][C][F][F] |
O=C1[C@@H]2CCC[C@@H]2N1CN1CCO[C@@H](c2c(F)cccc2Cl)C1 | 842,645,174 | [O][=C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][Ring1][#Branch1][C][N][C][C][O][C@@H1][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][=C] |
CN(C)[C@H]1CCCC[C@@H]1NC(=O)c1cc(C(F)(F)F)ccc1N | 1,443,363,004 | [C][N][Branch1][C][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N] |
Cc1cc(=N[C@H]2CC[C@@H]3C[C@H]23)c(N)c(C)[nH]1 | 1,921,372,869 | [C][C][=C][C][=Branch1][N][=N][C@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][C][Branch1][C][N][=C][Branch1][C][C][NH1][Ring1][#C] |
CCN1CCC[C@@H]1CN1C[C@@H](C(=O)N2CCOC[C@H]2CC(=O)c2ccccc2)CC1=O | 467,849,836 | [C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][=O] |
O=C1CSC(N2CCCC3(CC2)CC3)=N1 | 702,602,591 | [O][=C][C][S][C][Branch1][S][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][C][C][Ring1][Branch1][=N][Ring1][=C] |
CC[C@@H]1[C@H](OCC2[C@H](C)[C@H]2C)CC[C@@]1(N)CO | 2,011,598,155 | [C][C][C@@H1][C@H1][Branch1][N][O][C][C][C@H1][Branch1][C][C][C@H1][Ring1][Ring2][C][C][C][C@@][Ring1][N][Branch1][C][N][C][O] |
COc1cc(C(=O)[C@](C)(O)C2CNC2)ccc1C | 2,220,396,666 | [C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C][C][N][C][Ring1][Ring2][=C][C][=C][Ring1][#C][C] |
CC(C)(C)OC(=O)NCCCOC(=O)c1ncc2c(F)cccn12 | 860,067,555 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][O][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1] |
Cc1cc(C)c(C(=O)N[C@@H](C)[C@H](C)NC(=O)c2ccccc2C)[nH]1 | 1,486,641,297 | [C][C][=C][C][Branch1][C][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][C][=C][C][=C][Ring1][=Branch1][C][NH1][Ring2][Ring1][#Branch1] |
CCN1CCN(CCCn2c([C@H]3CCCOC3)nnc2N2CC=C(C(C)(C)C)CC2)CC1 | 1,728,638,637 | [C][C][N][C][C][N][Branch2][Ring2][#Branch1][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][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][=C] |
Cc1nc(CC2CC2)oc1C(=O)Oc1ccc2c(c1)CN(C)C2=O | 789,408,223 | [C][C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][O][C][=Ring1][=Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Ring1][#Branch1][=O] |
O=C(N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccccc1C1CC1)c1cc2cccc(F)c2s1 | 1,803,516,142 | [O][=C][Branch2][Ring1][P][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][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][#Branch2] |
CCCCCCN[C@]1(C(=O)O)CO[C@H](C)C1 | 1,903,718,097 | [C][C][C][C][C][C][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch2] |
CCC[C@@H](C)NC(=O)[C@H](C)SC(=N)N(C)C | 1,920,133,408 | [C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][=Branch1][C][=N][N][Branch1][C][C][C] |
CC[C@@H](N)[C@@H](N)c1cccc(COC)c1 | 1,959,954,624 | [C][C][C@@H1][Branch1][C][N][C@@H1][Branch1][C][N][C][=C][C][=C][C][Branch1][Ring2][C][O][C][=C][Ring1][=Branch2] |
CO[C@@]1([C@H](CC(C)(C)C)NN)CCCOC1 | 1,979,283,758 | [C][O][C@@][Branch1][#C][C@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][N][N][C][C][C][O][C][Ring1][=C] |
CCCCNC(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 | 398,863,993 | [C][C][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][Ring1][#Branch2] |
CCN1CC[C@H](NCc2ccnn2C)[C@@H](C)C1 | 245,439,328 | [C][C][N][C][C][C@H1][Branch1][O][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C@@H1][Branch1][C][C][C][Ring1][#C] |
COC(=O)C[C@@](C)(NC(=O)C[C@H]1c2ccccc2CCN1C(C)=O)c1cccc(F)c1 | 476,109,428 | [C][O][C][=Branch1][C][=O][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][Branch1][C][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CC[C@H](CC(=O)N1CC[C@@H](CN(C)Cc2cncn2C)C1)C(C)C | 1,391,357,438 | [C][C][C@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][C][N][Branch1][C][C][C][C][=C][N][=C][N][Ring1][Branch1][C][C][Ring1][#C][C][Branch1][C][C][C] |
Cc1ccc(CN(CCN(C)C)C(=O)c2cnn(C)c2C#N)o1 | 355,260,268 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][#N][O][Ring2][Ring1][=Branch1] |
O=C(NC/C=C/CO)c1ccc(C(F)(F)F)o1 | 2,250,315,802 | [O][=C][Branch1][#Branch1][N][C][/C][=C][/C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2] |
CC[C@@H](C)CN[C@H](CNC(=O)c1cnn(C)c1OC)c1ccccc1 | 1,366,792,787 | [C][C][C@@H1][Branch1][C][C][C][N][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCC[C@@H]1C(=O)NCCN1Cc1ccon1 | 1,970,727,133 | [C][C][C][C][C@@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][C][=C][O][N][=Ring1][Branch1] |
O=C(C[C@H]1CC[C@@H]2C[C@H]12)N1CCCNC1 | 1,930,415,203 | [O][=C][Branch1][N][C][C@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][N][C][C][C][N][C][Ring1][=Branch1] |
C=CCn1cccc1C(=O)N1CCO[C@@H](CN[C@@H]2CCCNC2=O)C1 | 1,051,654,078 | [C][=C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][N][C][N][C@@H1][C][C][C][N][C][Ring1][=Branch1][=O][C][Ring1][#C] |