smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
CCOC(=O)c1ccccc1S(=O)(=O)N1CCC(CCF)CC1 | 601,496,355 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch2] |
CC(=O)N[C@H](C)C1CCN(C(=O)C(=O)N[C@@H](c2ccccc2F)c2nccn2C)CC1 | 518,405,394 | [C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][=Branch2] |
C/C(=C/C(=O)N1CCC[C@@H]1CNC(=O)[C@H](C)c1cccnc1)C1CC1 | 1,497,123,450 | [C][/C][=Branch2][Ring1][#C][=C][/C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CCSCC[C@H](C)N[C@H]1CCCNC1 | 133,777,638 | [C][C][S][C][C][C@H1][Branch1][C][C][N][C@H1][C][C][C][N][C][Ring1][=Branch1] |
C[C@H](CN(C)Cc1ccn(C)n1)NC(=O)C12CC(C(C)(C)C)(C1)C2 | 1,422,934,017 | [C][C@H1][Branch1][P][C][N][Branch1][C][C][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][=Branch2] |
O=C(Nc1ccnn1[C@H]1CCS(=O)(=O)C1)C(=O)N1CC[C@@H](Oc2cccc(F)c2)C1 | 680,179,905 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=N][N][Ring1][Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N] |
Cc1oncc1C(=O)N1CCOC[C@@]2(CN(C(=O)c3ccc4scnc4c3)CCO2)C1 | 1,837,061,991 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][S][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][O][Ring1][P][C][Ring2][Ring1][#Branch1] |
CCCc1n[nH]cc1C(=O)N(C)C[C@@H](C)NC[C@H]1CCC(F)(F)C1 | 1,379,178,564 | [C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
Brc1scnc1Cc1noc(CCOCC2CC2)n1 | 351,388,350 | [Br][C][S][C][=N][C][=Ring1][Branch1][C][C][=N][O][C][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][=N][Ring1][N] |
CC[C@@H](N)[C@]1(CC(=O)OC)CCCOC1 | 85,116,845 | [C][C][C@@H1][Branch1][C][N][C@][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][C][C][O][C][Ring1][O] |
CC1(C(=O)N2CCC([C@@H]3CCCCN3C(=O)c3cc4ccccc4o3)CC2)CCCCC1 | 1,828,190,859 | [C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1][C][C][C][C][C][Ring2][Ring1][#C] |
CN(CCNC(=O)Cn1c(O)nnc1O)CC[C@@H]1CCCO1 | 1,399,642,895 | [C][N][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][O][=N][N][=C][Ring1][=Branch1][O][C][C][C@@H1][C][C][C][O][Ring1][Branch1] |
Cc1cc(C)cc(C(=O)N[C@@H](C)CCCNC(=O)c2cnco2)c1 | 1,280,877,383 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] |
O=C(C[C@H]1C[C@H]1C1CC1)NC[C@H]1CCCN1 | 1,939,931,607 | [O][=C][Branch1][N][C][C@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][N][C][C@H1][C][C][C][N][Ring1][Branch1] |
N=C(N)c1ncccc1N1C[C@@H](F)C[C@H](F)C1 | 2,011,445,266 | [N][=C][Branch1][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][C][F][C][C@H1][Branch1][C][F][C][Ring1][Branch2] |
CCN[C@H]1CC[C@H]1Nc1nccn1CC | 1,961,939,348 | [C][C][N][C@H1][C][C][C@H1][Ring1][Ring2][N][C][=N][C][=C][N][Ring1][Branch1][C][C] |
Fc1cncc2nnc([C@H]3CC[C@@H](F)C3)n12 | 2,245,244,858 | [F][C][=C][N][=C][C][=N][N][=C][Branch1][O][C@H1][C][C][C@@H1][Branch1][C][F][C][Ring1][=Branch1][N][Ring1][#C][Ring1][O] |
CC[C@@H]1CC[C@H](CN[C@H]2COC3CC2C3)O1 | 1,897,735,634 | [C][C][C@@H1][C][C][C@H1][Branch1][=C][C][N][C@H1][C][O][C][C][C][Ring1][=Branch1][C][Ring1][Ring2][O][Ring1][=C] |
COc1ccccc1-c1csc([C@H]2CCCN(C(=O)c3ccc(Cl)c(F)c3)C2)n1 | 470,385,977 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch2][Ring1][=C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][S][=N][Ring2][Ring1][Branch1] |
CCOCc1nnc(N2CC[C@H](c3cccc(C)c3)C2)n1CC1CCN(C(C)=O)CC1 | 1,314,336,340 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][C][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][N][N][Ring1][P][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2] |
CCCCOCC[C@H]1[C@H](C)OC[C@@H]1N | 405,798,426 | [C][C][C][C][O][C][C][C@H1][C@H1][Branch1][C][C][O][C][C@@H1][Ring1][=Branch1][N] |
CCCCC[C@H](O)C(=O)NNC(=O)c1ccc[nH]1 | 822,229,740 | [C][C][C][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1] |
CCN(C(=O)C[C@@H](C)COC)[C@@H]1CCN(C(=O)CCC2(C)CC2)C1 | 1,432,546,911 | [C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][O][C][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][=N] |
CO[C@H](C)C[C@H](N)c1cn2c(n1)CCCC2 | 706,112,801 | [C][O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][N][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
Cc1nn(C)cc1C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3n[nH]c4c(C)cccc34)[C@H]2C1 | 1,790,476,406 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1] |
Clc1cnc(N[C@@]23CCCNC[C@H]2C3)nc1 | 1,937,481,146 | [Cl][C][=C][N][=C][Branch1][=C][N][C@@][C][C][C][N][C][C@H1][Ring1][#Branch1][C][Ring1][Branch2][N][=C][Ring1][#C] |
C[C@@H](CNC(=O)NC[C@H](O)c1ccnn1C)N1CCN(C)CC1 | 1,646,976,833 | [C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=N][N][Ring1][Branch1][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
Cc1cc(C(=O)N2CCC[C@@H](N(C)CCOCC(C)C)C2)ns1 | 1,713,389,300 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=C][N][Branch1][C][C][C][C][O][C][C][Branch1][C][C][C][C][Ring1][#C][=N][S][Ring2][Ring1][=Branch1] |
COc1ccc(Cl)cc1CC(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CS(C)(=O)=O | 1,795,791,241 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
C[C@H](C(=O)NC[C@H]1C[C@@H]1C(C)(C)C)C1CNC1 | 699,837,314 | [C][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][C][C][N][C][Ring1][Ring2] |
O=C([C@@H]1[C@@H](O)CCN1Cc1ccccc1)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@H](O)c1ccco1 | 1,847,277,982 | [O][=C][Branch2][Ring1][Ring2][C@@H1][C@@H1][Branch1][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1] |
NS(=O)(=O)c1cc(COC(=O)c2ccc(C3CCCC3)cc2)co1 | 1,773,023,391 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][=C][O][Ring2][Ring1][Ring2] |
CCNS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(C[C@H]3NC(=O)NC3=O)cc2)c1 | 770,162,998 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][C@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][=C][Ring2][Ring1][Branch2] |
COC(C)(C)C[C@H](N)CC1CCOCC1 | 230,966,134 | [C][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][C][C][C][O][C][C][Ring1][=Branch1] |
CCN(c1nncc(C)c1C)[C@@H]1CCC[C@@H]1O | 2,299,960,197 | [C][C][N][Branch1][=N][C][=N][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O] |
Cc1nc(C)c([C@H](C)N(C)C(=O)C(=O)N[C@@H](C)c2ccc(N3CCCC3=O)cc2)s1 | 803,600,275 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Branch2][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][S][Ring2][Ring1][=N] |
CN(C[C@]1(N)CCC[C@@H]2C[C@H]21)[C@]1(C)CCOC1 | 2,006,843,517 | [C][N][Branch1][S][C][C@][Branch1][C][N][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][Ring1][Branch2][C@][Branch1][C][C][C][C][O][C][Ring1][=Branch1] |
CCN[C@H](c1nccn1C1CC1)[C@]1(O)CCN(Cc2ccccc2)C1 | 2,031,564,097 | [C][C][N][C@H1][Branch1][=N][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C@][Branch1][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] |
N[C@@H]1CC[C@@H](CNCCOCCC2CC2)C1 | 1,979,194,479 | [N][C@@H1][C][C][C@@H1][Branch1][=N][C][N][C][C][O][C][C][C][C][C][Ring1][Ring1][C][Ring1][#C] |
Cc1cc(C)n(CCCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)n1 | 1,354,432,862 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][P][N][=Ring2][Ring1][=N] |
CC1(C)CC(N2C[C@@H]3CC[C@@]3(C(=O)O)C2)C1 | 1,938,373,899 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring1][N][C][C@@H1][C][C][C@@][Ring1][Ring2][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch2][C][Ring1][#C] |
CC[C@H](CNC(=O)OC(C)(C)C)Nc1ncnc(Cl)c1C=O | 1,959,325,637 | [C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=N][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=O] |
CCc1ccc(-c2noc([C@H](C)NCc3cc(OC)ccc3OCc3ccccn3)n2)cc1 | 483,661,309 | [C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][O][C][Branch2][Ring1][=N][C@H1][Branch1][C][C][N][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C] |
CCCN[C@@H](COCCNC(=O)OC(C)(C)C)c1ccnc(C)c1 | 1,951,226,101 | [C][C][C][N][C@@H1][Branch2][Ring1][Ring1][C][O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1] |
C[C@@]1(O)CCCN(c2cccn3nncc23)C1 | 2,214,265,198 | [C][C@@][Branch1][C][O][C][C][C][N][Branch1][=C][C][=C][C][=C][N][N][=N][C][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring1][S] |
CC(C)CN(C[C@H](O)CF)C[C@H]1CCCN1 | 386,287,546 | [C][C][Branch1][C][C][C][N][Branch1][Branch2][C][C@H1][Branch1][C][O][C][F][C][C@H1][C][C][C][N][Ring1][Branch1] |
COc1ccc([C@H](O)c2cscc2C)c(Br)c1Cl | 2,256,373,927 | [C][O][C][=C][C][=C][Branch1][=N][C@H1][Branch1][C][O][C][=C][S][C][=C][Ring1][Branch1][C][C][Branch1][C][Br][=C][Ring1][#C][Cl] |
C[C@@H]1CCN(C(=O)[C@H]2CC23CC3)[C@H](CNCCc2ccns2)C1 | 1,489,049,960 | [C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C@H1][Branch1][N][C][N][C][C][C][=C][C][=N][S][Ring1][Branch1][C][Ring2][Ring1][=Branch1] |
COc1cc2c(cc1[C@@H]1CCNC1)OCCO2 | 216,912,232 | [C][O][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][C@@H1][C][C][N][C][Ring1][Branch1][O][C][C][O][Ring1][=N] |
C#CCCN1CC[C@@](C)(NC(=O)[C@H]2CCc3nc[nH]c3C2)C1 | 1,046,757,366 | [C][#C][C][C][N][C][C][C@@][Branch1][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C][C][N][=C][NH1][C][=Ring1][Branch1][C][Ring1][=Branch2][C][Ring2][Ring1][C] |
OCCO[C@]1(CNC2CC2)C[C@@H]2CCC[C@@H]21 | 1,935,599,213 | [O][C][C][O][C@][Branch1][Branch2][C][N][C][C][C][Ring1][Ring1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][N] |
C#Cc1ccc(C(=O)N2C[C@@H](CNCc3ccon3)C[C@@H]2C)nc1 | 980,768,001 | [C][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][O][C][N][C][C][C][=C][O][N][=Ring1][Branch1][C][C@@H1][Ring1][=N][C][N][=C][Ring2][Ring1][=Branch1] |
N[C@H]1CC[C@@H](CN(CCO)CC2CC2)CC1 | 1,982,438,425 | [N][C@H1][C][C][C@@H1][Branch1][=C][C][N][Branch1][Ring2][C][C][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][#C] |
O=C(NNS(=O)(=O)C[C@H]1CCCO1)c1c[nH]c2ccccc12 | 171,805,789 | [O][=C][Branch2][Ring1][C][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
COC(OC)[C@H](C)N(C)C[C@@H]1CCCC[C@H]1O | 714,498,465 | [C][O][C][Branch1][Ring1][O][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O] |
C=C(C)Cn1c([C@H](C)CO)nnc1N1CCC(C)(C(=O)O)CC1 | 1,602,709,928 | [C][=C][Branch1][C][C][C][N][C][Branch1][#Branch1][C@H1][Branch1][C][C][C][O][=N][N][=C][Ring1][=Branch2][N][C][C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2] |
COC(=O)c1ccc(CCNS(=O)(=O)c2ccc(F)c(C(=O)OC)c2)c(OC)c1 | 815,092,293 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2] |
CC(C)C[C@H](C(=O)O)N1CC[C@](C)(CNC(=O)OC(C)(C)C)C1 | 1,977,777,841 | [C][C][Branch1][C][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C@][Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
O=C(c1csc(Br)c1Br)N1CCOC[C@H]1[C@H]1CCOC1 | 1,964,796,946 | [O][=C][Branch1][N][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1][Br][N][C][C][O][C][C@H1][Ring1][=Branch1][C@H1][C][C][O][C][Ring1][Branch1] |
CNC[C@H]1CCCCN1c1cn2c(n1)CCCC2 | 2,044,291,984 | [C][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
CN(C(=O)c1cccc2c1CCC2)[C@H]1CCN(CCOCC2CC2)C1 | 1,481,755,427 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C@H1][C][C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][N] |
Cc1cccc(C)c1OCCCNC[C@@H](C)NC(=O)[C@H]1CC12CC2 | 1,569,021,201 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][C][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
COCCNCc1ccnn1CC1CCCC1 | 80,093,589 | [C][O][C][C][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][Branch1] |
C[C@H]1CCC[C@]1(NC(=O)OC(C)(C)C)C(=O)N1CCCC(=O)CC1 | 1,963,709,614 | [C][C@H1][C][C][C][C@][Ring1][Branch1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][C][C][Ring1][Branch2] |
C[C@@](CN)(OCC1(O)CCC1)C(F)(F)F | 1,908,768,974 | [C][C@@][Branch1][Ring1][C][N][Branch1][N][O][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] |
Cc1cccc(CCCN[C@H]2CCN(C(=O)CC(C)(C)O)[C@@H]2C)c1 | 1,676,639,183 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][C][C][N][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][N][C][=C][Ring2][Ring1][#Branch1] |
CCCCc1ccc(NC(=O)C(=O)N2CCN([C@@H](C)C(=O)N3CCOCC3)CC2)cc1 | 490,383,239 | [C][C][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][S][C][=C][Ring2][Ring1][O] |
Nc1nc(NC[C@H]2C[C@@H]2C2CC2)nc(C2CC2)n1 | 704,728,923 | [N][C][=N][C][Branch1][=N][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][P] |
CC(C)(F)[C@@H](N)c1nc2ncccc2o1 | 1,962,161,824 | [C][C][Branch1][C][C][Branch1][C][F][C@@H1][Branch1][C][N][C][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
COc1noc(C)c1CNCCN1CCCC1 | 1,999,835,969 | [C][O][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][N][C][C][C][C][Ring1][Branch1] |
COC(=O)C[C@@H](N)c1cccc2c1CCCN2C | 261,057,912 | [C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Ring1][=Branch1][C] |
O=C(CC1CCOCC1)N1CCO[C@]2(COCCN(C(=O)c3ccc(Cl)nn3)C2)C1 | 1,835,422,411 | [O][=C][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C@][Branch2][Ring1][#Branch2][C][O][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1] |
COC(=O)c1cnc(CCNC(=O)c2cc(Br)nn2-c2ccc(C)cc2)s1 | 1,618,199,024 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring2][Ring1][#Branch1] |
C[C@H]1CCCC[C@H]1NC(=O)c1cncc(N)c1 | 169,830,085 | [C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][N][=C][Ring1][#Branch1] |
CC(C)N(CC(F)(F)F)C(=O)CN1CC[C@](O)(C(N)=O)C1 | 348,208,164 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][N][C][C][C@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2] |
CC[C@H](C)C[C@H](C)NC(=O)CC[C@@H](O)CNC(=O)OC(C)(C)C | 1,993,326,811 | [C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cn1ncc2nc(Cl)nc(N(Cc3ccccc3)[C@H]3CCOC3)c21 | 2,307,527,653 | [C][N][N][=C][C][=N][C][Branch1][C][Cl][=N][C][Branch2][Ring1][Ring2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][O][C][Ring1][Branch1][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] |
C[C@H](CCCNC[C@H]1CCCOC1)NC(=O)Cn1ncnn1 | 1,506,920,950 | [C][C@H1][Branch1][=C][C][C][C][N][C][C@H1][C][C][C][O][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1] |
C[C@H]1C[C@@H](CNC[C@H]2[C@@H]3COC[C@H]23)C[C@@H](C)O1 | 724,444,270 | [C][C@H1][C][C@@H1][Branch1][=C][C][N][C][C@H1][C@@H1][C][O][C][C@H1][Ring1][=Branch1][Ring1][Branch1][C][C@@H1][Branch1][C][C][O][Ring1][S] |
N[C@H](CN[C@@H]1CCCCC12CC2)Cc1cnc[nH]1 | 2,053,349,029 | [N][C@H1][Branch1][#C][C][N][C@@H1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][Ring1][C][C][=C][N][=C][NH1][Ring1][Branch1] |
CCC1(C(=O)NC[C@H](C2CC2)N(C)Cc2ccccc2)CC(N)C1 | 2,213,245,817 | [C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][N][C][Ring2][Ring1][=Branch1] |
Cc1ccc(O[C@H](C)C(=O)N2CCN(C(=O)C3(Cc4ccc(O)cc4)CC3)CC2)c(C)c1 | 1,628,300,080 | [C][C][=C][C][=C][Branch2][Ring2][=N][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][C][Ring2][Ring1][Ring1][C][Branch1][C][C][=C][Ring2][Ring1][#C] |
CC[C@@](C)(OC)C(=O)N[C@@H](CC(C)C)C(=O)O | 233,991,159 | [C][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O] |
CN[C@H](c1c(F)cncc1F)[C@@H]1NCC[C@H]1C | 2,000,258,059 | [C][N][C@H1][Branch1][=N][C][=C][Branch1][C][F][C][=N][C][=C][Ring1][#Branch1][F][C@@H1][N][C][C][C@H1][Ring1][Branch1][C] |
Cc1nn(C)c(C(=O)N(C)C[C@@H]2C[C@@H]2C)c1N | 90,142,829 | [C][C][=N][N][Branch1][C][C][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][Ring1][#C][N] |
F[C@@]12CCC[C@@]1(c1nc(CCOCc3ccccc3)no1)CNC2 | 2,004,661,339 | [F][C@@][C][C][C][C@@][Ring1][Branch1][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][#C][C][N][C][Ring2][Ring1][#Branch1] |
Cc1cnc(N[C@@H]2COC3(CCNCC3)C2)[nH]1 | 1,999,046,719 | [C][C][=C][N][=C][Branch2][Ring1][C][N][C@@H1][C][O][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][Ring1][#Branch2][NH1][Ring1][S] |
Cc1nc(N2CCC[C@@H]2CO)cn1C(F)F | 2,243,845,707 | [C][C][=N][C][Branch1][#Branch2][N][C][C][C][C@@H1][Ring1][Branch1][C][O][=C][N][Ring1][N][C][Branch1][C][F][F] |
CC(C)(C)C(=O)C(=O)NC[C@@H]1CCN1C(=O)Cn1cnnc1O | 1,747,642,477 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][N][C][=N][N][=C][Ring1][Branch1][O] |
C[C@@H]1CC[C@H](c2ncn(CC3CC3)n2)C[C@@H]1O | 2,006,906,656 | [C][C@@H1][C][C][C@H1][Branch1][S][C][N][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][=Ring1][=Branch2][C][C@@H1][Ring1][#C][O] |
O=C(NC1[C@H]2CC[C@H]1CNC2)c1ccccc1OCc1ccccc1 | 2,042,120,207 | [O][=C][Branch1][=C][N][C][C@H1][C][C][C@H1][Ring1][Branch1][C][N][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
NNc1ccc(C(=O)N[C@@H]2C[C@@H]3CC[C@@H]3C2)nc1 | 2,034,623,133 | [N][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][N][=C][Ring1][S] |
N#CCSCC(=O)OC[C@]1(c2ccccc2)CCC(=O)NC1 | 836,063,484 | [N][#C][C][S][C][C][=Branch1][C][=O][O][C][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=N] |
C[C@@H](N)c1cc(Br)ccc1OC[C@@H]1C[C@H]1C1CCCC1 | 2,200,319,023 | [C][C@@H1][Branch1][C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1] |
C=C(C)CCC(=O)NC[C@H]1COCCN1C(=O)C=C1CCC1 | 1,061,628,808 | [C][=C][Branch1][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][Ring2] |
Cc1ccc([C@]2(C)NCC(=O)N2C2CC2)o1 | 309,711,458 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C@][Branch1][C][C][N][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][Ring1][Ring1][O][Ring1][#C] |
O=S(=O)(O)CCCN1[C@H]2CCC[C@H]1CC2 | 1,962,715,195 | [O][=S][=Branch1][C][=O][Branch1][C][O][C][C][C][N][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][C][Ring1][#Branch1] |
COc1ccc(F)cc1C1(OCCN)COC1 | 2,252,592,031 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][Branch1][O][C][C][N][C][O][C][Ring1][Branch2] |
CO[C@@H](C)CN[C@@H]1c2ccccc2C[C@H]1NC(=O)c1[nH]c(C)cc1C | 1,393,869,668 | [C][O][C@@H1][Branch1][C][C][C][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][C][=Ring1][=Branch1][C] |
O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1ccccc1CN1CCSCC1 | 109,483,242 | [O][=C][Branch2][Ring1][#Branch1][C][C][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][S][C][C][Ring1][=Branch1] |