smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C#CCO[C@H](C)C(=O)NC[C@@H](Nc1cc(F)ncn1)C(C)C | 1,105,225,923 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][F][=N][C][=N][Ring1][#Branch1][C][Branch1][C][C][C] |
F[C@@H]1CCC[C@H]1NCC[C@@H]1CC(F)(F)CN1 | 1,993,155,253 | [F][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][C][C][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][#Branch1] |
Cc1nc(CNC[C@]23C[C@](C)(CO2)C3)oc1C | 2,018,460,183 | [C][C][N][=C][Branch2][Ring1][Ring1][C][N][C][C@][C][C@][Branch1][C][C][Branch1][Branch1][C][O][Ring1][=Branch1][C][Ring1][#Branch1][O][C][=Ring1][#C][C] |
OCc1ccnc(OCCOCC2CC2)c1F | 400,779,262 | [O][C][C][=C][C][=N][C][Branch1][O][O][C][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][=C][F] |
CC[C@](C)(N)C(=O)NC[C@@H]1SCC[C@@H]1C | 1,930,914,842 | [C][C][C@][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][S][C][C][C@@H1][Ring1][Branch1][C] |
C#C[C@H](C)N(C)c1nnc([C@H]2CCCN(C)C2)n1CCOC | 1,341,099,883 | [C][#C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][N][C@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][N][Ring1][N][C][C][O][C] |
CCC(CC)(NCC(N)=O)C(F)(F)F | 1,885,389,216 | [C][C][C][Branch1][Ring1][C][C][Branch1][Branch2][N][C][C][Branch1][C][N][=O][C][Branch1][C][F][Branch1][C][F][F] |
C#CCN(CC)[C@H](C)CNC(=O)C(=O)Nc1ccc(C)cc1 | 1,156,839,069 | [C][#C][C][N][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
C[C@]1(O)CCC[C@@]1(C)N[C@H](C(=O)O)C1CC1 | 313,104,653 | [C][C@][Branch1][C][O][C][C][C][C@@][Ring1][=Branch1][Branch1][C][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1] |
COC(=O)C1=CC[C@H](NC(=O)NCCCCOCc2ccccc2)C1 | 858,165,191 | [C][O][C][=Branch1][C][=O][C][=C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] |
N#Cc1cccc(CC(=O)OCC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1 | 750,432,516 | [N][#C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][#C] |
CCCN[C@@H]([C@@H]1CC1(C)C)C1(O)COC1 | 1,931,229,574 | [C][C][C][N][C@@H1][Branch1][#Branch2][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][C][Branch1][C][O][C][O][C][Ring1][Branch1] |
CO[C@H](CN)CCOC[C@H](F)C1CCOCC1 | 2,008,747,816 | [C][O][C@H1][Branch1][Ring1][C][N][C][C][O][C][C@H1][Branch1][C][F][C][C][C][O][C][C][Ring1][=Branch1] |
C=CCCN[C@@H]1CN(C(=O)C(C)(C)NC(=O)NCC)C[C@H]1C | 1,215,773,961 | [C][=C][C][C][N][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][S][C] |
Cc1cnc([C@H](O)CCC[C@H](N)C(C)C)[nH]1 | 2,211,019,767 | [C][C][=C][N][=C][Branch1][P][C@H1][Branch1][C][O][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][C][C][NH1][Ring1][#C] |
CCC[C@@H]1NC(=O)[C@@H](C)[C@H]1c1ccn(CC)n1 | 2,009,059,354 | [C][C][C][C@@H1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][=C][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1] |
COC(=O)COc1n[nH]c2ccc(Cl)cc12 | 260,908,462 | [C][O][C][=Branch1][C][=O][C][O][C][=N][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1] |
C[C@@H]1CN2CCCC[C@@H]2CN1C[C@H]1CNCCS1(=O)=O | 2,197,789,166 | [C][C@@H1][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C@H1][C][N][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O] |
Cn1ncc(C(=O)N2CCCC23CN(C(=O)c2cccc(N4CCOCC4)n2)C3)c1Cl | 1,844,589,829 | [C][N][N][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=N][Cl] |
COC[C@]1(C)CCN1c1ncnc(F)c1F | 1,994,511,329 | [C][O][C][C@][Branch1][C][C][C][C][N][Ring1][Branch1][C][=N][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][F] |
C[C@H]1CN([C@@]2(CN)[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)CCS1 | 1,988,991,908 | [C][C@H1][C][N][Branch2][Ring1][C][C@@][Branch1][Ring1][C][N][C@H1][C][C@@H1][C@H1][Ring1][#Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C][S][Ring1][#C] |
O=C(C[C@@H]1CCCC1(F)F)NC[C@H]1CCCN1C(=O)CC1CC1 | 1,457,172,612 | [O][=C][Branch1][=N][C][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1] |
COc1ccc(NC(=O)N[C@H](c2ccccc2F)[C@H](C)O)c(C)n1 | 574,044,214 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C@H1][Branch1][C][C][O][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] |
NN[C@H](c1cccnc1)[C@@H]1C[C@@H]2C[C@@H]2CO1 | 1,895,771,560 | [N][N][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][O][Ring1][#Branch1] |
C[C@H](O)[C@H](C)OC[C@H]1CC[C@@H](C)CN1 | 1,955,030,154 | [C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C][C@H1][C][C][C@@H1][Branch1][C][C][C][N][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1C[C@](CN)(N2C3CCC2CC3)[C@@H]1C(C)(C)C | 2,020,099,920 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@][Branch1][Ring1][C][N][Branch1][N][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][C@@H1][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C] |
O=C(c1cnc2[nH]ncc2c1)N1CCO[C@@]2(CCN(C(=O)c3cnnc4ccccc34)C2)C1 | 1,777,725,533 | [O][=C][Branch1][=C][C][=C][N][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][N][C][C][O][C@@][Branch2][Ring1][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][P][C][Ring2][Ring1][=Branch1] |
CC[C@H](C)CC(=O)N(CC)[C@@H]1CCN(C(=O)C2=C(C)OCCC2)C1 | 1,416,145,107 | [C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][C][C][Ring1][#Branch1][C][Ring1][=C] |
CC(C)(C)/C=C\C(=O)N1CC[C@@H]2CN(C(=O)c3ccsn3)CC[C@@H]21 | 1,533,055,257 | [C][C][Branch1][C][C][Branch1][C][C][/C][=C][\C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][N][=Ring1][Branch1][C][C][C@@H1][Ring1][=N][Ring1][S] |
CSCC[C@H](NC(=O)CCC(=O)NCCCO)C(=O)O | 33,452,125 | [C][S][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][=Branch1][C][=O][O] |
CCCCOCCN(C)C[C@@]12COC[C@H]1C2 | 1,975,507,646 | [C][C][C][C][O][C][C][N][Branch1][C][C][C][C@@][C][O][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1] |
CCn1cc(Cl)cc1C(=O)NCCCNC(=O)[C@H](C)C1CCC1 | 1,293,340,899 | [C][C][N][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2] |
CC[C@H](C(=O)N1CC([C@H](C)NC(=O)c2cc(C#N)c[nH]2)C1)N(C)C | 1,005,862,603 | [C][C][C@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][Ring1][S][N][Branch1][C][C][C] |
CC[C@@H](N)c1cn(C[C@H]2C[C@H](F)C2)nn1 | 1,932,690,146 | [C][C][C@@H1][Branch1][C][N][C][=C][N][Branch1][O][C][C@H1][C][C@H1][Branch1][C][F][C][Ring1][Branch1][N][=N][Ring1][O] |
Nc1cn(Cc2cc(F)ccc2F)nc1O | 2,070,592,339 | [N][C][=C][N][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][=C][Ring1][=C][O] |
COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1nnn(Cc2noc(C)n2)c1C)CC3 | 486,357,340 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=Ring1][N][C][C][C][Ring2][Ring1][#Branch1] |
CCCN1C(=O)C[C@H](C(=O)O)[C@H]1[C@]1(C)C[C@@H]1C | 1,946,123,515 | [C][C][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][=Branch2][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C] |
COC(=O)[C@@H]1CCN1C1(C)CC2(CCC2)C1 | 2,211,609,554 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][N][Ring1][Ring2][C][Branch1][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2] |
CSCCC(=O)N[C@H](C)COCC1CC1 | 593,332,182 | [C][S][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][O][C][C][C][C][Ring1][Ring1] |
C=C/C(C)=C/CC(=O)N(C)CC1CCN(C(=O)c2ccn(C)c2)CC1 | 1,530,210,230 | [C][=C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring1][=C] |
CC(C)N1CCCC[C@@H]1C(=O)NC[C@@H](C)NC/C(Cl)=C\Cl | 1,419,876,140 | [C][C][Branch1][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][/C][Branch1][C][Cl][=C][\Cl] |
CCSC[C@@H](N)C(=O)NC1CCC(C)CC1 | 1,975,711,977 | [C][C][S][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] |
CCS(=O)(=O)NCCC(=O)OC[C@@H]1CCN(C(C)=O)C1 | 1,852,882,405 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O][C][C@@H1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][Branch2] |
CN(C)C(=O)c1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC[C@H](O)C3)c2)cc1 | 442,315,135 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2] |
CNC[C@H](O)c1cc(C)oc1Br | 83,333,405 | [C][N][C][C@H1][Branch1][C][O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][Br] |
CC(C)=C(C)[C@H](N)[C@]1(O)CO[C@H](C(C)C)C1 | 1,989,672,106 | [C][C][Branch1][C][C][=C][Branch1][C][C][C@H1][Branch1][C][N][C@][Branch1][C][O][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2] |
CO[C@@H]1C[C@@H](C)CC[C@@H]1N(C)CCC(=N)NO | 1,998,884,306 | [C][O][C@@H1][C][C@@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][N][Branch1][C][C][C][C][C][=Branch1][C][=N][N][O] |
CC(C)(C)OC(=O)N1CCc2c(CC(=O)Nc3ccc(-n4cncn4)nc3)cccc2C1 | 1,136,168,174 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2] |
CCCCCCC(=O)N[C@H]1CC[C@H](CNC(=O)c2c[nH]nc2C)C1 | 1,281,243,298 | [C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][C][Ring1][#C] |
C[C@@H]1C[C@@H](N2CCO[C@@H](C(=O)O)C2)CCS1 | 1,938,534,772 | [C][C@@H1][C][C@@H1][Branch1][S][N][C][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][C][C][S][Ring1][#C] |
Cc1ccc(Br)c(F)c1[C@](C)(N)c1cccc(Cl)c1 | 721,752,876 | [C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C@][Branch1][C][C][Branch1][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
CC1(C)C(=O)N(C[C@@](C)(O)C(=O)NCc2ccc(S(N)(=O)=O)s2)c2ccccc21 | 429,650,782 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N] |
CC[C@H](C)C(=O)N[C@H](CNCc1nc(C2CC2)n[nH]1)C1CCCCC1 | 1,419,796,277 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][C][C][N][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][C][C][C][C][C][Ring1][=Branch1] |
CN(C)C(=O)COc1cccc(NC(=O)NC[C@]23CCCC[C@H]2C3)c1 | 924,358,285 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C@][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1][=C][Ring2][Ring1][C] |
CC[C@@H]1CNCCN1C[C@@]1(C)CCOC1 | 397,253,293 | [C][C][C@@H1][C][N][C][C][N][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][O][C][Ring1][=Branch1] |
O=C(O)C1(N[C@H]2CCCOC2)CC2(CCC2)C1 | 694,225,927 | [O][=C][Branch1][C][O][C][Branch1][#Branch2][N][C@H1][C][C][C][O][C][Ring1][=Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=C] |
CCN(CC)C[C@@H]1CCCC[C@@H]1NCC(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 | 482,129,932 | [C][C][N][Branch1][Ring1][C][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
Cc1cc(C(=O)NCCCN(Cc2cncs2)C2CC2)ns1 | 1,266,132,782 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][=N][S][Ring2][Ring1][Branch1] |
C[C@H](CN(C)C(=O)c1cc(F)c2ncccc2c1)NC(=O)CC1CC1 | 1,425,191,631 | [C][C@H1][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1] |
C[C@@H](N)c1ccc(N2C[C@H]3C[C@@H](O)C[C@H]3C2)nc1 | 2,065,490,474 | [C][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][S][N][C][C@H1][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][N][=C][Ring1][#C] |
N[C@H](c1cc2c([nH]1)CCCC2)C1(O)CC1 | 1,952,901,755 | [N][C@H1][Branch1][S][C][=C][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][O][C][C][Ring1][Ring2] |
CN(C(=O)NCc1ccc(C#N)cn1)C1C[C@@H]2CC[C@H](C1)N2C | 807,155,202 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C] |
Cc1scc(CNC2(C(N)=O)CC2)c1C | 639,042,774 | [C][C][S][C][=C][Branch1][#C][C][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch1][C][=Ring1][=N][C] |
CC[C@H](O)CCCNc1ccc(C(=O)O)o1 | 398,578,814 | [C][C][C@H1][Branch1][C][O][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2] |
C[C@@H]1CN(C(=O)NCc2cccnc2-n2cccn2)[C@@H]2CCCC[C@H]12 | 183,666,190 | [C][C@@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C@@H1][C][C][C][C][C@H1][Ring2][Ring1][Branch2][Ring1][=Branch1] |
CC1(C)[C@@H](Oc2cc[nH]c(=N)c2)[C@@H]2CCCN[C@H]21 | 2,064,994,804 | [C][C][Branch1][C][C][C@@H1][Branch1][=N][O][C][C][=C][NH1][C][=Branch1][C][=N][C][=Ring1][#Branch1][C@@H1][C][C][C][N][C@H1][Ring1][=Branch1][Ring1][P] |
O=C(NCc1cccc(-c2ccccn2)c1)C(=O)NC[C@@]1(N2CCOCC2)CCSC1 | 479,978,159 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][C][=Branch1][C][=O][N][C][C@@][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][S][C][Ring1][O] |
CC1(C)CC(NC2CC(C)(NC(=O)OC(C)(C)C)C2)CC(C)(C)C1 | 1,947,333,141 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][O][N][C][C][C][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][#Branch1] |
CN(Cc1cncnc1)C1(CO)CC(C)(C)C1 | 2,009,053,848 | [C][N][Branch1][#Branch2][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Branch1][Ring1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
CO[C@@H]1CCC[C@@H]1N1CCC(=O)[C@@H](C)[C@H]1C | 252,604,538 | [C][O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C@H1][Ring1][Branch2][C] |
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1ccnc(C(F)(F)F)c1)C2)[C@@H]1[C@H]2COC[C@H]21 | 1,801,602,000 | [O][=C][Branch2][Ring2][=Branch2][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring2][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
Cc1cc([C@@H](N)[C@H](O)C(C)(C)N(C)C(=O)OC(C)(C)C)c(C)cn1 | 2,000,220,942 | [C][C][=C][C][Branch2][Ring1][P][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] |
OC[C@@H]1CCC[C@H](N[C@H]2CN3CCC[C@H]2C3)C1 | 926,596,747 | [O][C][C@@H1][C][C][C][C@H1][Branch1][=C][N][C@H1][C][N][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][=Branch1][C][Ring1][#C] |
CNc1nnc(CC(=O)N[C@@H](C)C(C)C)s1 | 183,492,102 | [C][N][C][=N][N][=C][Branch1][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][C][S][Ring1][=C] |
Cc1cc(C)c(C[S@@](=O)CC(=O)N(C)Cc2ccccc2)c(C)n1 | 600,934,866 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][S@@][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] |
COC(=O)Nc1cccc(CNC(=O)c2ocnc2C(F)F)c1 | 1,361,643,269 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=N][C][=Ring1][Branch1][C][Branch1][C][F][F][=C][Ring2][Ring1][C] |
CC1(C)CCc2onc(C(=O)N[C@H]3CCC[C@H]3CNCCF)c2C1 | 1,568,533,993 | [C][C][Branch1][C][C][C][C][C][O][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][F][C][=Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2ncc[nH]2)CCC12CCC2 | 2,014,022,868 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][NH1][Ring1][Branch1][C][C][C][Ring1][=C][C][C][C][Ring1][Ring2] |
CCOC(=O)c1c(C2CCC2)nn(Cc2cccc(OC)c2)c1N | 2,080,136,480 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Ring2][Ring1][C][N] |
CC[C@H](C)CCC(=O)N1C[C@@H]2C(CNC(=O)/C=C/c3ccco3)[C@H]2C1 | 1,701,350,749 | [C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][Branch1][S][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C@H1][Ring1][=C][C][Ring1][P] |
C[C@]1(CNC(=O)N2CC[C@](C)(c3cccc(F)c3)C2)CCCNC1 | 652,213,071 | [C][C@][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][C][C][C][N][C][Ring2][Ring1][#Branch1] |
CCC[C@H](N)C(=O)N(C)C1CC(F)(F)C1 | 1,928,283,448 | [C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] |
C[C@H](CNC(=O)CN1CCCC1)CNC(=O)[C@H]1CCN(C)C1 | 1,432,974,364 | [C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1] |
Cn1cc(CN2CCCc3cnccc32)cn1 | 1,848,782,418 | [C][N][C][=C][Branch1][S][C][N][C][C][C][C][=C][N][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=N][Ring1][S] |
CCNC(=O)CNC/C=C\CNC(=O)[C@H](C)c1cnn(C)c1 | 1,669,228,820 | [C][C][N][C][=Branch1][C][=O][C][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
COCc1nc([C@H]2COCCN2C(=O)C(=O)Nc2cccc(Oc3ccncc3)c2)no1 | 442,475,231 | [C][O][C][C][=N][C][Branch2][Ring2][Branch1][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][=N][=N][O][Ring2][Ring1][=N] |
CCC(=CC(=O)N(C)[C@@H](CNC(=O)c1c[nH]nc1CC)C1CC1)CC | 1,738,761,447 | [C][C][C][=Branch2][Ring1][P][=C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][C][C][Ring1][Ring1][C][C] |
C[C@@H](O)c1sc(N2CCOCC2)nc1Cl | 1,934,279,389 | [C][C@@H1][Branch1][C][O][C][S][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=Ring1][O][Cl] |
COC[C@](C)(CCO)NC(=O)CCC(=O)c1ccc2ccccc2c1 | 351,625,678 | [C][O][C][C@][Branch1][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
CO[C@@H]1CCC[C@@]1(C(=O)O)N1Cc2ccc(Br)cc2C1 | 2,373,832,624 | [C][O][C@@H1][C][C][C][C@@][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][#Branch2] |
CC[C@H](Cn1c(C(=O)N2CCCC2)nnc1N1CCN(c2ncccc2F)CC1)OC | 1,513,435,464 | [C][C][C@H1][Branch2][Ring2][=Branch2][C][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][N][N][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][O][C] |
C[C@@H]1C[C@@H]1NC(=O)c1ccc(F)cc1O | 123,664,220 | [C][C@@H1][C][C@@H1][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O] |
C[C@H]1C[C@@](O)(C(=O)c2ccsc2)CCN1 | 1,929,170,085 | [C][C@H1][C][C@@][Branch1][C][O][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][N][Ring1][=C] |
C[C@H](CNC(=O)C1Cc2ccccc2C1)NC(=O)[C@@H]1CCC(C)(C)C1 | 1,452,683,959 | [C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] |
Cc1ccccc1C(C)(C)C(=O)N[C@H](C)[C@@H](C)NCc1csnn1 | 1,447,935,209 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C][=C][S][N][=N][Ring1][Branch1] |
CS(=O)(=O)CC(=O)N[C@@H]1CCc2nc(NC(=O)c3ccc4cccnc4n3)sc2C1 | 1,818,973,415 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][#Branch2][S][C][=Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] |
CCC[C@@H](C)CC(=O)NC[C@H]1CC[C@@H](NC(=O)c2cncnc2C)C1 | 1,429,125,173 | [C][C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C] |
C=CCn1c([C@@H](O)C2CC2)nnc1N(C)C[C@@H]1CCCCO1 | 1,338,662,477 | [C][=C][C][N][C][Branch1][#Branch2][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][#Branch2][N][Branch1][C][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
CCCOCC(=O)N1CC[C@](C)(NC(=O)CC2(C)CCCCC2)C1 | 1,358,799,659 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][P] |
CC(C)(C)OC(=O)CN(C(=O)[C@H]1C[C@@]12CCOC2)c1ccccc1 | 363,798,086 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C@@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |