smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
C[C@@H]1C[C@@](O)([C@@H]2CCCCN2)CS1 | 86,939,548 | [C][C@@H1][C][C@@][Branch1][C][O][Branch1][=Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][S][Ring1][N] |
Cc1cccc(C)c1OCCC(=O)N1CC[C@@H](c2cnccn2)C1 | 1,364,240,886 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][O] |
C[C@H](N)[C@H](N)C[C@H]1CCc2ccccc2C1 | 1,984,100,099 | [C][C@H1][Branch1][C][N][C@H1][Branch1][C][N][C][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
N[C@@H]1CCC[C@]1(O)c1cccc(C(F)(F)F)n1 | 2,004,994,848 | [N][C@@H1][C][C][C][C@][Ring1][Branch1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2] |
CC(C)=C(C)CC(=O)N(C)C1CCC(NCc2n[nH]c(C)n2)CC1 | 1,717,447,697 | [C][C][Branch1][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][=N][N][C][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][=C] |
CN(CCNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)c1cc2c([nH]1)CCC2 | 1,388,091,624 | [C][N][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][Ring1][=Branch1] |
C[C@H](O)CN1CCN(S(=O)(=O)c2cccc(CC#N)c2)[C@@H](C)C1 | 619,497,898 | [C][C@H1][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][C@@H1][Branch1][C][C][C][Ring2][Ring1][Ring1] |
CCC[C@@H](CC)C(=O)N[C@H](C)C1CN(C(=O)c2cc[nH]c2CC)C1 | 1,381,225,721 | [C][C][C][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][Ring1][=N] |
CCN[C@@H](CC1CC1)CN1CC=C[C@H]1COC | 2,026,485,969 | [C][C][N][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][N][C][C][=C][C@H1][Ring1][Branch1][C][O][C] |
CC(C)[C@@H](C)C(=O)NC/C=C/CNC(=O)c1cccc2c1O[C@H](C)C2 | 1,759,737,357 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C][Ring1][=Branch1] |
CCCC1(C[C@H](N)C[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)CC1 | 2,018,998,896 | [C][C][C][C][Branch2][Ring1][#C][C][C@H1][Branch1][C][N][C][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1] |
C=CCNCc1cn([C@H]2CCN(C(=O)[C@@H]3CCC3(C)C)C2)nn1 | 1,098,703,146 | [C][=C][C][N][C][C][=C][N][Branch2][Ring1][Branch2][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][C][Ring1][=N][N][=N][Ring2][Ring1][C] |
CN(c1ccc(CNC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1)C1CCCCC1 | 303,068,348 | [C][N][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)[C@@H]2[C@H]3[C@H]4C[C@@H]5[C@@H]6[C@H]4[C@H]2[C@@H]6C[C@H]53)s1 | 796,320,710 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@@H1][C@H1][C@H1][C][C@@H1][C@@H1][C@H1][Ring1][Branch1][C@H1][Ring1][Branch2][C@@H1][Ring1][Ring2][C][C@H1][Ring1][#Branch1][Ring1][#Branch2][S][Ring2][Ring1][=Branch1] |
CN(c1c(F)c(F)nc(F)c1F)[C@H]1CC[C@H]1N | 1,999,312,359 | [C][N][Branch2][Ring1][Ring1][C][=C][Branch1][C][F][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][F][C@H1][C][C][C@H1][Ring1][Ring2][N] |
C#CCNS(=O)(=O)N1CCN(C(=O)Cc2ccccc2CC)CC1 | 831,568,266 | [C][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][P] |
CN[C@H](C[C@H]1CC1(F)F)C1CC(CNC(=O)OC(C)(C)C)(OC)C1 | 2,009,385,355 | [C][N][C@H1][Branch1][O][C][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring1][O][C][C][Ring1][#C] |
C#CCN1C[C@H]2C[C@H](NC(=O)C34CCCN3CCC4)C[C@H]1C2 | 1,047,104,047 | [C][#C][C][N][C][C@H1][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][C][C][Ring1][Branch2][C][C@H1][Ring2][Ring1][C][C][Ring1][P] |
COc1ccccc1[C@H](C)CC(=O)N(C)CCN(C)C[C@@H]1CCOC1 | 1,379,120,750 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1] |
COC1CC(C[C@]2(N)[C@H]3C[C@H]3[C@H]3C[C@H]32)C1 | 1,957,659,657 | [C][O][C][C][C][Branch2][Ring1][C][C][C@][Branch1][C][N][C@H1][C][C@H1][Ring1][Ring1][C@H1][C][C@H1][Ring1][Ring1][Ring1][Branch2][C][Ring1][=N] |
CCc1ncncc1[C@H](O)CC1(COC)CC1 | 2,018,958,188 | [C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][C][Branch1][Ring2][C][O][C][C][C][Ring1][=Branch1] |
CN(Cc1ccc(F)c(F)c1)C(=O)CCON | 1,950,967,499 | [C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][O][N] |
CC[C@H](C)CC=NNC(=O)N[C@H]1CCS(=O)(=O)C1 | 834,943,641 | [C][C][C@H1][Branch1][C][C][C][C][=N][N][C][=Branch1][C][=O][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
C=CCN(CC)[C@H](C)CNC(=O)CN1Cc2ccccc2C1=O | 1,156,454,653 | [C][=C][C][N][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O] |
C[C@@H]1C[S@@](=O)CCN1[C@H]1C[C@H]2[C@@H](C1)C2(F)F | 1,981,187,471 | [C][C@@H1][C][S@@][=Branch1][C][=O][C][C][N][Ring1][#Branch1][C@H1][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
COc1cccc(-c2cc(NC(=O)C(=O)N(C)[C@H](C)Cc3ccccc3OC)n(C)n2)c1 | 476,833,583 | [C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][Branch1][C][C][N][=Ring2][Ring1][Branch2][=C][Ring2][Ring1][=C] |
COC(=O)[C@@H]1CN(C[C@H]2C[C@H]2C(C)C)CCO1 | 2,022,544,200 | [C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch1][N][C][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][C][C][C][O][Ring1][=N] |
O=C(CCc1cn[nH]c1)N1CCO[C@@]2(CCN(C(=O)c3ccc(C(F)(F)F)[nH]3)C2)C1 | 1,779,352,083 | [O][=C][Branch1][#Branch2][C][C][C][C][=N][NH1][C][=Ring1][Branch1][N][C][C][O][C@@][Branch2][Ring1][#C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][Ring1][=Branch2][C][Ring1][S][C][Ring2][Ring1][Branch1] |
N[C@@H]1CC[C@H]1CNC(=O)CC12CCC(CC1)C2 | 2,005,365,452 | [N][C@@H1][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1] |
CN(C(=O)C(F)F)[C@@H](CNCc1cnc(-c2ccccc2)o1)C1CC1 | 1,425,466,380 | [C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][F][F][C@@H1][Branch2][Ring1][Branch1][C][N][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][C][C][Ring1][Ring1] |
CCN[C@H](c1ccnn1C)[C@@H]1CC[C@H]2C[C@H]1CO2 | 2,028,668,225 | [C][C][N][C@H1][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C@@H1][C][C][C@H1][C][C@H1][Ring1][=Branch1][C][O][Ring1][Branch1] |
CC[C@@H](NC(=O)c1ccc(F)cc1)C(=O)NC[C@H](c1ccc(Cl)cc1)N1CCOCC1 | 1,867,344,038 | [C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
C[C@@H]1CC(F)(F)CCN1c1nc2c(Br)cccc2s1 | 1,458,538,573 | [C][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C][C][N][Ring1][Branch2][C][=N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] |
CC(C)NC(=S)N[C@H](C)[C@@]12CC[C@@H](CO1)C2 | 1,993,701,874 | [C][C][Branch1][C][C][N][C][=Branch1][C][=S][N][C@H1][Branch1][C][C][C@@][C][C][C@@H1][Branch1][Branch1][C][O][Ring1][=Branch1][C][Ring1][#Branch1] |
CC(C)(C(=O)NCCC(F)(F)CBr)[C@@H]1CCCO1 | 2,064,899,755 | [C][C][Branch1][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Br][C@@H1][C][C][C][O][Ring1][Branch1] |
COc1ccc(C(=O)N(C)Cc2cc(Br)co2)nc1 | 2,113,703,137 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][Branch1][C][Br][=C][O][Ring1][=Branch1][N][=C][Ring1][P] |
CN[C@H](c1ccsn1)[C@](C)(O)C(F)(F)F | 1,929,360,477 | [C][N][C@H1][Branch1][Branch2][C][C][=C][S][N][=Ring1][Branch1][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)[C@H](S)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)N1C(=O)OC(C)(C)C | 1,800,724,526 | [C][C][Branch1][C][C][C@H1][Branch1][C][S][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@@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COC(C)(C)C[C@@H](N)[C@H](O)Cc1ccoc1 | 696,703,140 | [C][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C][C][C][=C][O][C][=Ring1][Branch1] |
C[C@H](CN1CCC[C@](C)(N)C1)N1CCCC1 | 1,988,031,819 | [C][C@H1][Branch1][S][C][N][C][C][C][C@][Branch1][C][C][Branch1][C][N][C][Ring1][Branch2][N][C][C][C][C][Ring1][Branch1] |
Cc1cc([C@H](N)c2ccccc2OC(C)C)ccc1Br | 228,844,738 | [C][C][=C][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][Br] |
CN(CCNC(=O)/C=C\C(C)(C)C)C(=O)c1csc(Cl)n1 | 1,580,686,901 | [C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][/C][=C][\C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][Cl][=N][Ring1][=Branch1] |
c1nc([C@@H]2CCCN2[C@H]2CCNC23CCC3)no1 | 2,057,188,164 | [C][=N][C][Branch2][Ring1][Ring2][C@@H1][C][C][C][N][Ring1][Branch1][C@H1][C][C][N][C][Ring1][Branch1][C][C][C][Ring1][Ring2][=N][O][Ring2][Ring1][C] |
Cc1nonc1COC[C@H]1CCC[C@@H]1N | 1,928,507,751 | [C][C][=N][O][N][=C][Ring1][Branch1][C][O][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][N] |
COC[C@H]1C[C@H](NC[C@@]2(N)C[C@@H]2C(C)C)C1 | 1,992,244,188 | [C][O][C][C@H1][C][C@H1][Branch1][S][N][C][C@@][Branch1][C][N][C][C@@H1][Ring1][Ring2][C][Branch1][C][C][C][C][Ring1][=N] |
CN[C@H](C[C@@H]1C[C@@H]2CC[C@@H]2C1)[C@H](O)COC | 1,988,231,985 | [C][N][C@H1][Branch1][=N][C][C@@H1][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][C@H1][Branch1][C][O][C][O][C] |
CN(C[C@H]1C=CCCC1)[C@H]1CCC(=O)NC1 | 1,970,976,023 | [C][N][Branch1][#Branch2][C][C@H1][C][=C][C][C][C][Ring1][=Branch1][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1] |
CCOC[C@H](C)NC(=O)NCC(C)(C)Oc1cc(F)cc(F)c1 | 345,959,821 | [C][C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] |
O=C(Nc1ccc(CN2C(=O)CSC2=O)cc1)[C@H]1CCCOCC1 | 365,836,624 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][N][C][=Branch1][C][=O][C][S][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][C@H1][C][C][C][O][C][C][Ring1][#Branch1] |
Cc1nnc(N(C)Cc2cc(Cl)ccn2)n1CCCS(=O)(=O)Cc1ccccc1 | 1,492,779,714 | [C][C][=N][N][=C][Branch1][P][N][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][N][Ring1][#C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@H]1CCNC(=O)[C@@H]1NC(=O)N[C@@H](CCC#N)c1ccccc1 | 193,917,107 | [C][C@H1][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C1CCc2cccc(C(=O)Nc3cccc([C@H]4CNC(=O)C4)c3)c2C1 | 584,441,279 | [O][=C][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][=C][Ring1][N][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2] |
O=C(CN(CCO)Cc1ccc(Br)s1)Nc1nc2c(s1)CCCC2 | 485,145,113 | [O][=C][Branch2][Ring1][Ring1][C][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
Cn1nc2c(c1[C@H](N)[C@@H]1[C@@H]3CCOC[C@@H]31)CCC2 | 2,032,667,842 | [C][N][N][=C][C][=Branch2][Ring1][Ring1][=C][Ring1][Branch1][C@H1][Branch1][C][N][C@@H1][C@@H1][C][C][O][C][C@@H1][Ring1][=Branch1][Ring1][#Branch1][C][C][C][Ring1][#C] |
CCN(C(=O)c1c[nH]c(C#N)c1)C1CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1 | 967,892,517 | [C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][N+1][=Branch1][C][=O][O-1][C][Ring1][N] |
Cc1ccc(CC(=O)N2CCC[C@H](C)[C@H]2CNCCOC2CCC2)o1 | 1,496,464,467 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][N][C][C][O][C][C][C][C][Ring1][Ring2][O][Ring2][Ring1][Branch2] |
Cc1cc(C(=O)N2CC[C@H](C(F)(F)F)C3(CCC3)C2)cc(C)c1OCc1cccnc1 | 513,550,854 | [C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=N][=C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CCOc1cccnc1N[C@@H]1CC[C@H]1O | 1,958,989,792 | [C][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C@@H1][C][C][C@H1][Ring1][Ring2][O] |
Cn1cnc(-c2nc(Cl)ncc2F)n1 | 714,742,564 | [C][N][C][=N][C][Branch1][=N][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][F][=N][Ring1][=N] |
Cc1cc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4ccn(-c5ccccc5)n4)[C@H]3C2)n(C)n1 | 1,789,347,309 | [C][C][C][=C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C@H1][Ring2][Ring1][Ring2][C][Ring2][Ring1][Branch2][N][Branch1][C][C][N][=Ring2][Ring1][S] |
CC[C@@H]1CC[C@@H](NCCN2CC=CCC2)CN1 | 1,996,569,509 | [C][C][C@@H1][C][C][C@@H1][Branch1][N][N][C][C][N][C][C][=C][C][C][Ring1][=Branch1][C][N][Ring1][#C] |
O=C(C1=COCCC1)N1CCC2(CCO2)CC1 | 374,432,528 | [O][=C][Branch1][=Branch2][C][=C][O][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][C][Ring1][=Branch2] |
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3N(C)C)cc2)C1 | 1,627,093,373 | [C][C@@H1][C][C@@H1][Branch1][C][C][C][N][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=N] |
CSc1nccc([C@@H](N)CCn2ccnc2)n1 | 1,996,858,316 | [C][S][C][=N][C][=C][C][Branch1][=C][C@@H1][Branch1][C][N][C][C][N][C][=C][N][=C][Ring1][Branch1][=N][Ring1][#C] |
C[C@H](NCCn1ccnc1)c1ccns1 | 716,054,393 | [C][C@H1][Branch1][O][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=N][S][Ring1][Branch1] |
CC[C@H](C)CNC[C@H]1C[C@H](NC(=O)[C@H](C)Cc2c(C)nn(C)c2C)C1 | 1,441,367,398 | [C][C][C@H1][Branch1][C][C][C][N][C][C@H1][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][Ring2][Ring1][C] |
C[C@H]([C@@H]1CC1(C)C)n1c(S)nc2c(Br)cccc21 | 397,735,755 | [C][C@H1][Branch1][#Branch2][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][N][C][Branch1][C][S][=N][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][Ring1][O] |
CC(C)C1CC(C[C@H](O)C[C@@H]2CCC[C@H]2NC(=O)OC(C)(C)C)C1 | 1,907,617,817 | [C][C][Branch1][C][C][C][C][C][Branch2][Ring1][N][C][C@H1][Branch1][C][O][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1] |
C[C@@H]1CCCN(C(=O)c2ncccn2)[C@H]1CCNCCC(F)(F)F | 1,691,304,774 | [C][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][C@H1][Ring1][=C][C][C][N][C][C][C][Branch1][C][F][Branch1][C][F][F] |
CN(C(=O)[C@H]1C[C@@H]2CNC[C@@H]21)[C@H]1CC[C@@H]2C[C@@H]2C1 | 2,309,745,488 | [C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][C@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1] |
NN[C@@H](c1cccc2c1CCO2)[C@H]1[C@@H]2CCO[C@@H]21 | 2,312,542,213 | [N][N][C@@H1][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][Branch1][C@H1][C@@H1][C][C][O][C@@H1][Ring1][Branch1][Ring1][=Branch1] |
C[C@H](C(=O)c1ncnn1C)[C@H]1CCCCO1 | 711,893,754 | [C][C@H1][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=N][N][Ring1][Branch1][C][C@H1][C][C][C][C][O][Ring1][=Branch1] |
Cc1cccc(C(=O)N2CCO[C@@]3(COCCN(C(=O)CCn4nc(C)cc4C)C3)C2)c1 | 1,838,941,436 | [C][C][=C][C][=C][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][#C] |
CSCCOC(=O)CCc1cn(C)nc1C | 1,320,914,600 | [C][S][C][C][O][C][=Branch1][C][=O][C][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C] |
O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC[C@H](O)c1cccnc1 | 772,497,616 | [O][=C][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C@H1][Branch1][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
COC[C@]1([C@H](N)C[C@]2(C)CC2(F)F)CCCO1 | 1,943,042,135 | [C][O][C][C@][Branch2][Ring1][C][C@H1][Branch1][C][N][C][C@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][F][F][C][C][C][O][Ring1][=C] |
Cn1cnc(N2CC(CC(F)(F)F)C2)c1C=O | 2,006,580,407 | [C][N][C][=N][C][Branch2][Ring1][C][N][C][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=Branch2][=C][Ring1][=C][C][=O] |
CC#CC[C@@H](CO)NC(=O)C(=O)Nc1cc(-c2nn[nH]n2)ccc1C | 1,609,059,830 | [C][C][#C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][C][=C][Ring1][O][C] |
CCOc1ccncc1C(=O)[C@](C)(N)C1CC1 | 310,352,825 | [C][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][N][C][C][C][Ring1][Ring1] |
O=C(c1ccn2nncc2c1)c1ccsn1 | 1,986,992,863 | [O][=C][Branch1][=C][C][C][=C][N][N][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][C][=C][S][N][=Ring1][Branch1] |
CC(C)(C)OC(=O)N1CC[C@]12CCN([C@@H](CN)c1ccsc1)C2 | 1,977,919,760 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@][Ring1][Ring2][C][C][N][Branch1][=N][C@@H1][Branch1][Ring1][C][N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=N] |
O=C1OCCN1c1ccc(S(=O)(=O)N[C@@H]2CNOC2)cc1 | 923,722,530 | [O][=C][O][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][N][O][C][Ring1][Branch1][C][=C][Ring1][#C] |
CC[C@@H]1NCC[C@@H]1[C@H](O)Cc1ccns1 | 696,699,230 | [C][C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][C@H1][Branch1][C][O][C][C][=C][C][=N][S][Ring1][Branch1] |
CC(C)(C#N)C[C@H](O)Cn1cnc2c(N3CCOCC3)ncnc21 | 598,702,026 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][C@H1][Branch1][C][O][C][N][C][=N][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][#C] |
C[C@@H]1CC[C@@H](c2nc(C(F)F)no2)[C@H]1O | 1,960,945,111 | [C][C@@H1][C][C][C@@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][O][Ring1][Branch2][C@H1][Ring1][=N][O] |
COc1cccc(CCC(=O)N[C@@H]2CCC[C@@H](C(C)(C)C)CC2)c1 | 1,296,514,717 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][=C][Ring2][Ring1][=Branch1] |
C[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC1(C#N)CCC1 | 787,620,132 | [C][C@@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1] |
CS[C@H](C)Cn1c([C@@H](C)Oc2ccc(F)cc2)nnc1N1CCO[C@@]2(CCOC2)C1 | 1,698,331,472 | [C][S][C@H1][Branch1][C][C][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@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2] |
C1=C[C@H]2[C@@H](N[C@@H]3CCOC34CCOCC4)C[C@H]2C1 | 2,027,527,124 | [C][=C][C@H1][C@@H1][Branch1][S][N][C@@H1][C][C][O][C][Ring1][Branch1][C][C][O][C][C][Ring1][=Branch1][C][C@H1][Ring1][#C][C][Ring2][Ring1][C] |
CC(C)[C@@H]1COCCN1C[C@@H](N)c1cc(F)ccc1Br | 2,240,332,600 | [C][C][Branch1][C][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C@@H1][Branch1][C][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] |
CC(C)c1cnn(-c2ncccc2C(=N)N)c1 | 402,019,179 | [C][C][Branch1][C][C][C][C][=N][N][Branch1][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][N][C][=Ring1][=C] |
CN(CCCCCO)c1nnc(Cn2ccc3ccccc32)n1C[C@@H]1CCC[C@@H](O)C1 | 1,711,193,698 | [C][N][Branch1][#Branch1][C][C][C][C][C][O][C][=N][N][=C][Branch1][#C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][Ring1][#C][C][C@@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1] |
O=S(=O)(CCc1nc(Cc2nnc3n2CCCCC3)no1)c1ccc2c(c1)OCCO2 | 579,900,131 | [O][=S][=Branch1][C][=O][Branch2][Ring1][O][C][C][C][=N][C][Branch1][S][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=N][O][Ring1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] |
COCC[C@@H](C)C(=O)NC[C@]1(C)CN(c2cncc(C#N)n2)CCO1 | 1,092,751,058 | [C][O][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][N][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C][O][Ring1][#C] |
CO[C@@H]1CC[C@H]1CN(C)[C@H](CN)c1cccc(Br)c1 | 2,227,847,113 | [C][O][C@@H1][C][C][C@H1][Ring1][Ring2][C][N][Branch1][C][C][C@H1][Branch1][Ring1][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
COCCCC[C@@H](O)Cc1cncs1 | 1,932,243,371 | [C][O][C][C][C][C][C@@H1][Branch1][C][O][C][C][=C][N][=C][S][Ring1][Branch1] |
C[C@]1(C(=O)O)CCN(C(=O)c2ccc(Br)c(F)c2F)C1 | 901,575,800 | [C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][F][C][Ring2][Ring1][Ring1] |
O=C(/C=C/C(=O)N1CC2(CCCN2C(=O)c2n[nH]c3c2CCCC3)C1)NCc1ccco1 | 1,843,264,935 | [O][=C][Branch2][Ring2][Branch2][/C][=C][/C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][N][C][C][=C][C][=C][O][Ring1][Branch1] |
CCCC[C@H](NN)c1nnn(CC)c1CCC | 1,923,543,000 | [C][C][C][C][C@H1][Branch1][Ring1][N][N][C][N][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C][C][C] |
C[C@@H](CNC(C)(C)C)OC(=O)NCC1CC1 | 2,244,895,142 | [C][C@@H1][Branch1][O][C][N][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1] |