smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COC[C@@]1(CNC(=O)Nc2nnc(CCCC(=O)OC)s2)OCCc2ccccc21 | 558,453,459 | [C][O][C][C@@][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][C][C][=Branch1][C][=O][O][C][S][Ring1][N][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O] |
CCc1oncc1C(=O)N[C@H]1[C@@H]2CN(c3ccncc3C#N)C[C@@H]21 | 1,056,432,201 | [C][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][C@@H1][Ring1][=N][Ring1][=C] |
C[C@@H](CN(C)Cc1cc2n(n1)CCCC2)NC(=O)C[C@H](C)C1CC1 | 1,406,694,652 | [C][C@@H1][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1] |
COc1cc(Br)ccc1OCCCO[C@@H]1CCNC1 | 2,142,092,294 | [C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][C][O][C@@H1][C][C][N][C][Ring1][Branch1] |
CCc1cnc([C@@H](NN)[C@H]2C[C@@H]3C[C@@H]3C2)nc1 | 2,011,461,728 | [C][C][C][=C][N][=C][Branch1][S][C@@H1][Branch1][Ring1][N][N][C@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][N][=C][Ring1][#C] |
CS[C@H]1C[C@H](COc2ncn(C)c2CN)C1 | 2,244,735,838 | [C][S][C@H1][C][C@H1][Branch1][#C][C][O][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][N][C][Ring1][=C] |
COc1nccnc1NNC(=O)c1ncn(-c2ccccc2)n1 | 131,890,677 | [C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] |
C[C@H](NC(=O)[C@H](N)C(C)(C)C)C1CC=CC1 | 1,988,925,819 | [C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][C][C][C][=C][C][Ring1][Branch1] |
C=CCN1CC[C@@H](N[C@H]2CCCN(C(=O)CCc3ncc[nH]3)C2)C1=O | 999,046,423 | [C][=C][C][N][C][C][C@@H1][Branch2][Ring1][=Branch2][N][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][#C][C][Ring2][Ring1][Branch1][=O] |
O=C(Cn1ccncc1=O)N1CCC([C@@H]2CCCCN2C(=O)c2cc(Cl)ncn2)CC1 | 1,829,468,524 | [O][=C][Branch1][O][C][N][C][=C][N][=C][C][Ring1][=Branch1][=O][N][C][C][C][Branch2][Ring1][Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][C][=N][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] |
CN(C)C[C@@H]1C=CCN1c1ccc(N)cc1F | 2,216,677,183 | [C][N][Branch1][C][C][C][C@@H1][C][=C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][F] |
C1CC([C@@H]2N[C@@H](C3CC3)CO2)CCS1 | 1,933,575,338 | [C][C][C][Branch1][#C][C@@H1][N][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][O][Ring1][Branch2][C][C][S][Ring1][=C] |
CN1CCCc2cc([C@H](O)C3(C4(NC(=O)OC(C)(C)C)CC4)CC3)ccc21 | 2,172,489,284 | [C][N][C][C][C][C][=C][C][Branch2][Ring2][C][C@H1][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][C][C][Ring1][=C][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2] |
C[C@H]1C[C@H]1C(=O)NCC1(CCNC(=O)c2ccc3c(c2)CCC3)CC1 | 1,384,659,019 | [C][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][Ring1][P] |
C[C@H]1COC[C@@]1(O)C1(CN)CCC(F)(F)CC1 | 2,012,788,395 | [C][C@H1][C][O][C][C@@][Ring1][Branch1][Branch1][C][O][C][Branch1][Ring1][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][#Branch2] |
C[C@@H](Oc1ccc(F)cc1)c1nnc(N2CCN(c3cc(C#N)ccn3)CC2)n1CCS(C)(=O)=O | 1,541,967,376 | [C][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=N][Ring1][Branch2][C][C][Ring1][=C][N][Ring2][Ring1][Ring1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
CC(C)CN(C(=O)CSc1nnc(Nc2ccccc2)s1)[C@H]1CCS(=O)(=O)C1 | 29,888,575 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
CC(C)(C)C(=O)N1CSC[C@H]1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N | 609,091,597 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][S][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][N][=C][Ring1][=N][C][#N] |
CC[C@H](CNC(C)(C)C)Cc1nnn(CC)n1 | 2,020,988,851 | [C][C][C@H1][Branch1][O][C][N][C][Branch1][C][C][Branch1][C][C][C][C][C][N][=N][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1] |
CCCC1(C(=O)NNC(=O)C(=O)NC(C)C)CC1 | 760,305,497 | [C][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][#C] |
NC[C@@H]1C[C@@H]1C(=O)N[C@@H]1C[C@@H]1c1ccccc1 | 715,071,268 | [N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H](CO)CN[C@H](C1CCC1)[C@@H]1CCOC1 | 711,831,870 | [C][C@H1][Branch1][Ring1][C][O][C][N][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C@@H1][C][C][O][C][Ring1][Branch1] |
CO[C@@H]1CCN([C@H](C)[C@H]2CCCNC2)[C@@H]1C | 1,896,021,164 | [C][O][C@@H1][C][C][N][Branch1][=N][C@H1][Branch1][C][C][C@H1][C][C][C][N][C][Ring1][=Branch1][C@@H1][Ring1][=N][C] |
CC(C)CN(Cc1ccccc1)[C@](C)(C(=O)O)C1CC2(CCC2)C1 | 2,306,539,528 | [C][C][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1] |
CCOc1cc(C(=O)N2CC[C@H]3[C@H](CCN3CC#N)C2)ccn1 | 1,036,817,547 | [C][C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C@H1][Branch1][=Branch2][C][C][N][Ring1][Branch1][C][C][#N][C][Ring1][N][=C][C][=N][Ring2][Ring1][Ring2] |
C/N=C(/NCCN1CCOCC1)NCc1ccc(Cl)cc1 | 265,021,762 | [C][/N][=C][Branch1][N][/N][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CCOC(=O)C1(N(C)S(=O)(=O)CCCC#N)CCCCC1 | 152,817,952 | [C][C][O][C][=Branch1][C][=O][C][Branch1][P][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][#N][C][C][C][C][C][Ring1][S] |
CC[C@@H]1C[C@@H]1CCNCCn1cncc1CO | 2,026,723,446 | [C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][N][C][C][N][C][=N][C][=C][Ring1][Branch1][C][O] |
Cc1c(C(=O)N(C)[C@@H](C)CNCCCc2cccc(F)c2)cnn1C | 1,698,815,100 | [C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][#Branch1][C] |
NC[C@@](O)(COC[C@@H]1C2C[C@@H]3C1[C@@H]3C2)C1CC1 | 2,016,543,108 | [N][C][C@@][Branch1][C][O][Branch1][P][C][O][C][C@@H1][C][C][C@@H1][C][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
C[C@H]1CN(c2cccc(N)c2)CCCN1C | 84,491,785 | [C][C@H1][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][C][N][Ring1][=C][C] |
CCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(N(C)C)cc1 | 115,232,277 | [C][C][C][C][N][Branch1][#C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Br][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] |
CCC(=O)NC1(CCO)CN(C(=O)Cc2ccn(CC)n2)C1 | 1,450,104,611 | [C][C][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1][C][Ring1][P] |
Cc1ccc(C[C@@H](N)c2cc(C)cc(Br)c2F)c(F)c1 | 2,281,477,390 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C@@H1][Branch1][C][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][F][C][Branch1][C][F][=C][Ring2][Ring1][Ring1] |
CC(C)(C)OC(=O)N1CCCC[C@@H]1CNC(=O)[C@H](CO)NC(=O)Cc1ccc(F)cc1 | 1,442,560,994 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
O=C(NC[C@@H](CO)Cc1cc(Br)ccc1F)c1ocnc1C(F)(F)F | 1,556,651,121 | [O][=C][Branch2][Ring1][Branch1][N][C][C@@H1][Branch1][Ring1][C][O][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][O][C][=N][C][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CN[C@H](C[C@@H]1C[C@@]12CCOC2)C[C@@H](C)CNC(=O)OC(C)(C)C | 1,992,251,221 | [C][N][C@H1][Branch1][=N][C][C@@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COC[C@H]1CC[C@H](N[C@@H](C)CN)CC1 | 1,957,332,966 | [C][O][C][C@H1][C][C][C@H1][Branch1][Branch2][N][C@@H1][Branch1][C][C][C][N][C][C][Ring1][O] |
FC[C@]12C[C@](CNC[C@H]3CCCOC3)(CO1)C2 | 2,023,902,481 | [F][C][C@][C][C@][Branch1][N][C][N][C][C@H1][C][C][C][O][C][Ring1][=Branch1][Branch1][Branch1][C][O][Ring1][=C][C][Ring1][#C] |
CCCCCN[C@H](C)[C@H]1CN(C(=O)c2cccc3[nH]ncc23)CCO1 | 1,717,614,664 | [C][C][C][C][C][N][C@H1][Branch1][C][C][C@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][O][Ring1][P] |
CS(=O)(=O)Nc1ccc(OCCNC(=O)N2CC[C@@]3(C2)C(=O)Nc2ccccc23)cc1 | 681,656,244 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][P][O][C][C][N][C][=Branch1][C][=O][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2] |
C[C@H](CN(C)C(=O)CCc1ccco1)NC(=O)c1occc1Cl | 1,404,985,600 | [C][C@H1][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][Cl] |
O=C(NNc1ccccc1F)[C@H]1CN2CCCN1CC2 | 765,004,685 | [O][=C][Branch1][N][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C@H1][C][N][C][C][C][N][Ring1][#Branch1][C][C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H](C(=O)NC[C@@H]1OC[C@@H]3CCN(C(=O)C(C)(C)C#N)C[C@@H]31)C2 | 1,792,276,725 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C@@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][#N][C][C@@H1][Ring1][=N][Ring1][S][C][Ring2][Ring1][#Branch2] |
COCCN(CCC#N)C(=O)C(=O)Nc1ccc(C)c(Cl)c1 | 132,948,743 | [C][O][C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2] |
C[C@@H]1C[C@H]1[C@H](O)C(=O)c1c(C2CCC2)cnn1C | 2,030,556,498 | [C][C@@H1][C][C@H1][Ring1][Ring1][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][=N][N][Ring1][=Branch2][C] |
Cc1cncc(-c2nc[nH]c(=O)c2C)c1 | 235,932,133 | [C][C][=C][N][=C][C][Branch1][=N][C][N][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][=C][Ring1][=C] |
CCC[C@@H](OCC)C(=O)N[C@H](C)C1CN(C(=O)c2ccccc2C)C1 | 1,381,219,426 | [C][C][C][C@@H1][Branch1][Ring2][O][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
CC1(C)CN(C(=O)/C=C/c2cnccn2)CCN1Cc1ccccc1 | 264,227,095 | [C][C][Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
c1cc(C2CCC2)ccc1CNC[C@@H]1CCN1C1CCCCCC1 | 1,663,091,931 | [C][=C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][=C][Ring1][#Branch2][C][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][C][C][C][C][C][Ring1][#Branch1] |
CC[C@](C)(COC[C@@H](C)COC)C(=O)OC | 1,902,705,765 | [C][C][C@][Branch1][C][C][Branch1][O][C][O][C][C@@H1][Branch1][C][C][C][O][C][C][=Branch1][C][=O][O][C] |
CCCn1ccnc1[C@H](O)[C@](C)(CC)C(=O)O | 2,000,642,250 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Branch1][C][O][C@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O] |
CC[C@@H](CNC(=O)c1ccc(COC)cc1)NCc1cncc(F)c1 | 1,373,829,838 | [C][C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2][N][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
Cc1ncc(NC(=O)C[C@H]2C[C@@H](N)C2(C)C)cc1Br | 2,129,667,924 | [C][C][=N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C@H1][C][C@@H1][Branch1][C][N][C][Ring1][Branch1][Branch1][C][C][C][C][=C][Ring1][P][Br] |
CCC[C@H](N[C@@H]1CCCN(C(=O)OC(C)(C)C)C12CCC2)C(N)=O | 2,020,582,345 | [C][C][C][C@H1][Branch2][Ring1][=C][N][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][C][C][Ring1][Ring2][C][Branch1][C][N][=O] |
CC[C@@H]1[C@H](C)CCN1c1nnc(CN2CCCC2)n1C[C@@H]1CCOC1 | 1,773,206,472 | [C][C][C@@H1][C@H1][Branch1][C][C][C][C][N][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][N][Ring1][O][C][C@@H1][C][C][O][C][Ring1][Branch1] |
COc1ccncc1[C@]1(O)CNC12CCCC2 | 2,017,302,133 | [C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C@][Branch1][C][O][C][N][C][Ring1][Branch1][C][C][C][C][Ring1][Branch1] |
CCCN(Cc1ccn(C2CC2)n1)C1CNC1 | 2,013,772,117 | [C][C][C][N][Branch1][S][C][C][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=Ring1][Branch2][C][C][N][C][Ring1][Ring2] |
CONC(=O)/C(C)=C\c1ccc(OC)c(F)c1 | 588,444,057 | [C][O][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][\C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] |
C[C@H]1COCC[C@@H]1C(=O)Cc1cccnc1 | 301,034,105 | [C][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
COCCOC[C@H]1CCN(c2nnc(Cc3ccncc3)n2C[C@]2(C)CCCS2)C1 | 1,770,150,922 | [C][O][C][C][O][C][C@H1][C][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][N][C][C@][Branch1][C][C][C][C][C][S][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
O=C(Nc1cccc(OCc2cscn2)c1)c1ccn(-c2ccc(Cl)c(Cl)c2)n1 | 592,618,798 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][=N][C][C][=C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][N][=Ring1][=N] |
CC[C@H]1C[C@H]1Nc1nnc(Cl)cc1C(N)=O | 301,453,213 | [C][C][C@H1][C][C@H1][Ring1][Ring1][N][C][=N][N][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] |
CCc1cnccc1C(=O)N[C@H](C)C1CN(C(=O)[C@@H](C)C#N)C1 | 1,006,352,880 | [C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][Ring1][#Branch2] |
C[C@@H](C[S@@](C)=O)NCC=Cc1ccncc1 | 1,911,677,800 | [C][C@@H1][Branch1][#Branch1][C][S@@][Branch1][C][C][=O][N][C][C][=C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CCCN1CCC[C@H](C(=O)N(C)CCCNCc2ccsc2)C1 | 1,276,184,775 | [C][C][C][N][C][C][C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Ring2] |
CCCN(Cc1ccc(OC)cc1F)[C@@H]1C[C@@H](OCC)C12CCCC2 | 1,658,849,906 | [C][C][C][N][Branch1][#C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][F][C@@H1][C][C@@H1][Branch1][Ring2][O][C][C][C][Ring1][#Branch1][C][C][C][C][Ring1][Branch1] |
CCN1CC[C@](O)(Cc2cccc(F)c2)C1 | 309,058,523 | [C][C][N][C][C][C@][Branch1][C][O][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=C] |
OC1(CCNc2cnn3ccccc23)CC1 | 2,211,047,633 | [O][C][Branch1][P][C][C][N][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C] |
COC(=O)CCN1CC[C@H](NC(=O)N[C@H]2CCN(C3CC3)[C@H]2c2cccc(OC)c2)C1=O | 487,989,372 | [C][O][C][=Branch1][C][=O][C][C][N][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Ring1][Branch2][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][=Branch2][=O] |
C#CCCCCC(=O)NC[C@@H]1COCCN1C(=O)C1CCCC1 | 1,061,514,502 | [C][#C][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] |
C[C@@H](NCC1C[C@@H]2CC[C@H](C1)S2)C1CNC1 | 716,020,864 | [C][C@@H1][Branch1][P][N][C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][S][Ring1][=Branch1][C][C][N][C][Ring1][Ring2] |
COCCC(C)(C)NC(=O)[C@H]1CCCOCC1 | 376,657,393 | [C][O][C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][O][C][C][Ring1][#Branch1] |
Cc1ccncc1CN[C@H](C)CCNC(=O)C[C@H](C)c1ccncc1 | 1,442,254,396 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CC(C)=C(F)C(=O)NC[C@@H]1CCCC[C@H]1NC(=O)c1cccn1C | 1,505,457,310 | [C][C][Branch1][C][C][=C][Branch1][C][F][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C] |
COC1(CC(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4nc(C)c(C)nc4O)[C@H]3C2)CCC1 | 1,785,579,175 | [C][O][C][Branch2][Ring2][=N][C][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][O][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][C][C][C][Ring2][Ring1][=N] |
Cc1ccc2[nH]c(C(=O)NC[C@H](C)NC(=O)/C=C\C3CC3)cc2c1C | 1,354,618,385 | [C][C][=C][C][=C][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][/C][=C][\C][C][C][Ring1][Ring1][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][C] |
Cc1ccc(NC(=O)N2C[C@@H](C)N(CCO)C[C@H]2C)c(Cl)c1 | 416,723,093 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][C@H1][Ring1][#Branch2][C][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] |
CC1(C)C[C@@]1(N)CN1CC[C@@H]2CCC[C@@H]21 | 1,961,607,665 | [C][C][Branch1][C][C][C][C@@][Ring1][Ring2][Branch1][C][N][C][N][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2] |
Cc1c(N)nc(C(C)C)nc1N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C | 2,053,561,002 | [C][C][=C][Branch1][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=N][C] |
Cn1nccc1CN(CCCNC(=O)C[C@@H]1CC=CCC1)C1CC1 | 1,713,042,665 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
COc1ncc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4ccc5cncn5c4)C[C@@H]32)cc1C | 1,786,269,842 | [C][O][C][=N][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C][C] |
NC[C@H]1C[C@](F)(CNC2CCCC2)C1 | 1,956,922,478 | [N][C][C@H1][C][C@][Branch1][C][F][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][N] |
C#CCCN1CC[C@@H]2[C@H]1CCCN2C(=O)C[C@H]1CCCOC1 | 1,049,900,331 | [C][#C][C][C][N][C][C][C@@H1][C@H1][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C@H1][C][C][C][O][C][Ring1][=Branch1] |
Cc1cccc([C@@H](C)NC[C@H](NC(=O)Cn2cncc2C)C2CC2)c1 | 1,392,778,474 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch2] |
C=CCN1CC[C@@]2(C1)CN(C(=O)c1ccc(O)nc1)C[C@@H](C)O2 | 1,071,235,353 | [C][=C][C][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][C][C@@H1][Branch1][C][C][O][Ring1][P] |
C[C@H](N[C@H]1C[C@@H](Cn2cncn2)C1)C(F)F | 1,986,630,397 | [C][C@H1][Branch2][Ring1][C][N][C@H1][C][C@@H1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][#Branch2][C][Branch1][C][F][F] |
C[C@H](O)[C@@H]1CCN([C@@]2(C(=O)O)CCC[C@H]2C)C1 | 2,304,735,323 | [C][C@H1][Branch1][C][O][C@@H1][C][C][N][Branch1][S][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@H1][Ring1][Branch2][C][C][Ring1][=C] |
O=C(NCc1cccc(CN2CCOCC2)c1)C(=O)Nc1ccn(CCc2ccncc2)n1 | 468,437,225 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=Ring1][=N] |
CO[C@@H]1CN(c2nnc(Cc3ccsc3)n2CCCOC[C@@H]2CCOC2)CC[C@H]1C | 1,769,109,250 | [C][O][C@@H1][C][N][Branch2][Ring1][=C][C][=N][N][=C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][N][Ring1][O][C][C][C][O][C][C@@H1][C][C][O][C][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][O][C] |
CC(C)(C)n1nccc1C1(O)CC2(CCNC2)C1 | 1,917,632,066 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][Branch1][C][O][C][C][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][Ring1][=Branch2] |
C[C@@H]1[C@H](CNC[C@H]2CNCC2(C)C)[C@@H]1C | 1,959,063,064 | [C][C@@H1][C@H1][Branch1][#C][C][N][C][C@H1][C][N][C][C][Ring1][Branch1][Branch1][C][C][C][C@@H1][Ring1][=N][C] |
CC[C@H](C)[C@H](CN)O[C@@H]1C[C@H](OC)[C@H](OC)C1 | 2,013,989,193 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][C][N][O][C@@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2] |
C[C@@H]1CSCCN1[C@@H]1C[C@@H]2NCC[C@@H]21 | 1,933,906,478 | [C][C@@H1][C][S][C][C][N][Ring1][=Branch1][C@@H1][C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][Ring1][#Branch1] |
C[C@@]12CCC[C@@H]1N(c1cc(Br)cc(F)c1C=O)CCC2 | 2,170,701,271 | [C][C@@][C][C][C][C@@H1][Ring1][Branch1][N][Branch1][P][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=O][C][C][C][Ring2][Ring1][Ring1] |
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1cc(O)nc(O)n1)C2)c1cccc(Cl)c1 | 1,780,363,682 | [O][=C][Branch2][Ring2][#Branch1][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][Branch1][C][O][=N][Ring1][Branch2][C][Ring2][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
O=C(N[C@H]1CC=C(c2ccc(F)cc2)CC1)C1CN([C@@H]2CCOC2)C1 | 897,332,139 | [O][=C][Branch2][Ring1][#Branch1][N][C@H1][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][C][N][Branch1][Branch2][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][=Branch2] |
CC(C)(CO)c1nc2ccc(C(=O)NC3CCN(C(=O)Nc4ccccc4)CC3)cc2[nH]1 | 1,135,931,449 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][=N][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2][NH1][Ring2][Ring1][O] |
CC(C)[C@@H](F)C(=O)N[C@H](C)CCCNCc1noc(C(C)(C)C)n1 | 1,506,934,203 | [C][C][Branch1][C][C][C@@H1][Branch1][C][F][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][N][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2] |
O=C(O)CC1(O)CN(CCOC2CCS(=O)(=O)CC2)C1 | 2,166,992,207 | [O][=C][Branch1][C][O][C][C][Branch1][C][O][C][N][Branch2][Ring1][C][C][C][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][Ring1][S] |