smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC(C)n1nccc1CN1CC(C2(N)CC2)C1 | 1,924,003,570 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][N][C][C][Branch1][=Branch2][C][Branch1][C][N][C][C][Ring1][Ring2][C][Ring1][Branch2] |
C[C@@H](CCN)CC(=O)N(C)[C@H]1CCSC1 | 393,419,730 | [C][C@@H1][Branch1][Ring2][C][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][S][C][Ring1][Branch1] |
CN(C[C@]12C[C@](C(F)F)(CO1)C2)c1ncc(CBr)cn1 | 2,281,063,904 | [C][N][Branch2][Ring1][Branch1][C][C@][C][C@][Branch1][=Branch1][C][Branch1][C][F][F][Branch1][Branch1][C][O][Ring1][Branch2][C][Ring1][=Branch2][C][=N][C][=C][Branch1][Ring1][C][Br][C][=N][Ring1][Branch2] |
CCCN[C@H](C)[C@H](C)S(=O)(=O)c1ccc(Br)cc1 | 81,933,340 | [C][C][C][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
CNCC(=O)OCC1(C)CC(F)(F)C1 | 1,889,135,802 | [C][N][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
N[C@H]1C[C@@](O)(C2(C(=O)O)CCC2)c2ccccc21 | 2,046,210,365 | [N][C@H1][C][C@@][Branch1][C][O][Branch1][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] |
COCC[C@H](CN[C@H]1C[C@H]2CC[C@H]1N(C(=O)OC(C)(C)C)C2)NC(=O)OC(C)(C)C | 1,965,942,687 | [C][O][C][C][C@H1][Branch2][Ring1][=C][C][N][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COc1ccc(CN(C(=O)CCCOCc2ccccc2)c2ccc3nc(C)[nH]c3c2)cc1 | 731,992,051 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Branch1][C][C][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#C] |
COc1ccc2nc(C)c(C(=O)Nc3ccc(CC(=O)Nc4ccccc4F)cc3)cc2c1 | 728,006,513 | [C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][P][=C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C] |
Cc1cc(CNCC[C@H]2CCCN(C(=O)CC3CCC3)C2)nn1C | 1,568,051,270 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring2][C][Ring1][=N][=N][N][Ring2][Ring1][=Branch1][C] |
CCOc1cncc([C@H](N)[C@H](O)C2CC=CC2)c1 | 2,043,799,783 | [C][C][O][C][=C][N][=C][C][Branch1][S][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C][C][C][=C][C][Ring1][Branch1][=C][Ring1][#C] |
CC1(C)C[C@H](CN[C@@H]2C[C@H]3COC[C@@H]32)CCN1 | 1,949,334,990 | [C][C][Branch1][C][C][C][C@H1][Branch1][=C][C][N][C@@H1][C][C@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][C][C][N][Ring1][S] |
C[C@H]1CO[C@H](C(F)(F)F)CN1C(=O)c1cnn2cccc(Cl)c12 | 614,709,592 | [C][C@H1][C][O][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=Ring1][#Branch2][Ring1][#Branch1] |
CC(C)c1cccc(N[C@H]2COC[C@@H]2O)n1 | 1,987,076,673 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch2][N][C@H1][C][O][C][C@@H1][Ring1][Branch1][O][=N][Ring1][=N] |
CN[C@H](c1ncccc1F)c1ncnc(C)c1C | 2,085,597,571 | [C][N][C@H1][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C] |
CC(C)N(C)C(=O)CN(C)C[C@@H]1C[C@@H]1C(F)F | 1,909,981,790 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F] |
C[C@H](CN(C)C(=O)[C@@]1(C)CCC(=O)NC1)NC(=O)c1cnn[nH]1 | 1,383,805,952 | [C][C@H1][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=N][NH1][Ring1][Branch1] |
C[C@H]1CN(C[C@H](C)C(=O)NN=C[C@H](C)C(C)(C)C)C[C@@H](C)O1 | 800,808,838 | [C][C@H1][C][N][Branch2][Ring1][=Branch2][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][=C][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Branch1] |
CCNC[C@@H]1CC[C@@H]1O[C@@H]1CCCN(C)C1 | 1,993,885,086 | [C][C][N][C][C@@H1][C][C][C@@H1][Ring1][Ring2][O][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1] |
Cc1nsc(NC[C@H](O)CN(C)C(=O)c2ncccn2)c1C#N | 1,124,453,596 | [C][C][=N][S][C][Branch2][Ring1][Branch2][N][C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C][#N] |
CC1(C)CC[C@](O)(c2cccc(Br)c2)c2ccccc21 | 1,919,626,443 | [C][C][Branch1][C][C][C][C][C@][Branch1][C][O][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] |
CCN1CCC[C@H]1CCCNC(=O)c1cc(-c2cccnc2)on1 | 1,317,428,550 | [C][C][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][O] |
Cc1ccc([C@@H](C/N=C2/NC[C@@H](C)N2)N2CCOCC2)s1 | 262,675,848 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C@@H1][Branch1][=N][C][/N][=C][/N][C][C@@H1][Branch1][C][C][N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][S][Ring2][Ring1][Ring2] |
CC(C)N1C[C@@H]2C[C@H]1CN2CCc1ccccn1 | 2,074,781,333 | [C][C][Branch1][C][C][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CCCCOCC(=O)NC[C@@H]1CN(C(=O)C(N)=O)CC[C@@H]1C | 1,572,628,970 | [C][C][C][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][C][C@@H1][Ring1][O][C] |
C[C@H](CCCN)N=c1ccc(Cl)n[nH]1 | 389,350,877 | [C][C@H1][Branch1][Branch1][C][C][C][N][N][=C][C][=C][C][Branch1][C][Cl][=N][NH1][Ring1][#Branch1] |
COc1ccc(C[C@H](C)NC(=O)c2cccc3cn[nH]c23)cc1OC | 170,952,296 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][O][C] |
CCn1ncnc1C(=O)[C@@H](C)C1CCN(C(=O)OC(C)(C)C)CC1 | 2,014,440,235 | [C][C][N][N][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
CCC[C@H](O)CN(CCC)C[C@H](C)O | 2,242,081,773 | [C][C][C][C@H1][Branch1][C][O][C][N][Branch1][Ring2][C][C][C][C][C@H1][Branch1][C][C][O] |
CC(C)[C@@H](CN)N(C)C(=O)C[C@@H]1OCC[C@@H]1C | 2,302,490,252 | [C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C] |
O=C(NCCCNC(=O)c1ccc(F)cc1)C(=O)Nc1ccc(NC(=O)C2CC2)nc1 | 478,147,046 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][=C][Ring1][N] |
CC(=O)CCc1ccc(O[C@@H](C)C(=O)Nc2cc(Br)ccc2NC(C)C)cc1 | 470,110,495 | [C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch2][Ring1][N][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1] |
CC[C@@H](C)CN(C)C(=O)C(=O)N1CCN(c2nncn2C)CC1 | 1,118,325,106 | [C][C][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][N] |
CC(=O)N(c1nc(CN[C@H](c2ccc(F)cc2)C2CCC2)cs1)c1cccc(C)c1C | 535,208,540 | [C][C][=Branch1][C][=O][N][Branch2][Ring2][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring2][=C][S][Ring2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] |
C[C@@H](CN(C)Cc1cccn2nccc12)[C@@H](C)N | 2,066,088,043 | [C][C@@H1][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][C][=C][C][=C][N][N][=C][C][=C][Ring1][=Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][N] |
Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2cc(Cl)cnc2Br)no1 | 1,525,625,670 | [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][Br][=N][O][Ring2][Ring1][#Branch1] |
O=C(N[C@@H]1CCN(c2ccccc2C(F)(F)F)C1=O)C(=O)N1CCSC[C@@H]1CCO | 582,988,800 | [O][=C][Branch2][Ring1][N][N][C@@H1][C][C][N][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C][=O][C][=Branch1][C][=O][N][C][C][S][C][C@@H1][Ring1][=Branch1][C][C][O] |
CC1(C)CC[C@H]1C(=O)NC[C@H](CO)NCc1ccc(C2CC2)cc1 | 1,410,715,743 | [C][C][Branch1][C][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][=Branch2] |
O=C(O)c1cccc(I)c1[C@H]1CCCCN1 | 309,404,038 | [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1] |
COC1CC2(CC(C[C@H](N)[C@@H]3CCOC3)C2)C1 | 2,299,660,449 | [C][O][C][C][C][Branch2][Ring1][Ring2][C][C][Branch1][=N][C][C@H1][Branch1][C][N][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][N][C][Ring1][#C] |
C1CC2(C1)C[C@@H]2CN1CCOCCC12CNC2 | 2,015,538,866 | [C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C@@H1][Ring1][Ring2][C][N][C][C][O][C][C][C][Ring1][#Branch1][C][N][C][Ring1][Ring2] |
COCCO[C@H](C)c1nnc(N2CCS[C@H](C(C)C)C2)n1C[C@]1(O)CCC[C@H]1C | 1,302,105,494 | [C][O][C][C][O][C@H1][Branch1][C][C][C][=N][N][=C][Branch1][S][N][C][C][S][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][N][Ring1][=C][C][C@][Branch1][C][O][C][C][C][C@H1][Ring1][=Branch1][C] |
CCCCCc1ccc(NC(=O)OCCN2C(=O)CCC23CCC(c2ccccc2)CC3)cc1 | 96,019,300 | [C][C][C][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=N] |
CCN(CCCNC(=O)[C@H]1CCCC[C@@H]1C)C(=O)c1n[nH]c(C)c1C | 1,352,333,116 | [C][C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C] |
O=C(NCCN(Cc1ccsc1)C1CC1)[C@H]1CCc2cccnc21 | 1,391,181,561 | [O][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2] |
C#CCCN[C@H]1C[C@H]2C[C@@H](C1)N(C(=O)CCCC(=O)NCC)C2 | 1,108,803,120 | [C][#C][C][C][N][C@H1][C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][S] |
C=CCCCC(=O)N[C@H]1CCN(C(=O)c2cnccn2)C[C@@H]1C | 1,074,165,453 | [C][=C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C@@H1][Ring1][=C][C] |
COCCCN1CC[C@H](CNC(=O)c2oc(C(F)F)cc2C)C1 | 1,267,296,168 | [C][O][C][C][C][N][C][C][C@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][C][=Ring1][Branch2][C][C][Ring2][Ring1][C] |
COC1CCC(CCn2c(CN3CCCC3=O)nnc2N2CC(=O)N(C)C[C@@H]2C)CC1 | 1,619,480,133 | [C][O][C][C][C][C][Branch2][Ring2][Ring2][C][C][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=N][N][=C][Ring1][N][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Ring1][Branch2][C][C][C][Ring2][Ring1][=N] |
C[C@@H](CCNC(=O)C[C@@H](C)c1cccc(F)c1)NCc1cnn(C)c1 | 1,447,673,649 | [C][C@@H1][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
CC(C)(C)OC(=O)N1C[C@@](O)(C2=CCCCO2)C[C@@]12CCCOC2 | 1,950,591,169 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][Branch1][=Branch2][C][=C][C][C][C][O][Ring1][=Branch1][C][C@@][Ring1][N][C][C][C][O][C][Ring1][=Branch1] |
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCCCC[C@H]1C[C@H](O)c1ccccc1 | 1,636,911,696 | [C][C][Branch1][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN[C@@H](C1COC1)[C@H](O)C12CCC(CC1)C2 | 1,983,976,895 | [C][N][C@@H1][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C@H1][Branch1][C][O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1] |
CC(C)n1ccc(CN[C@H](C)[C@H](C)NC(=O)c2ccc(F)s2)n1 | 1,485,231,714 | [C][C][Branch1][C][C][N][C][=C][C][Branch2][Ring1][#Branch2][C][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][S][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] |
CO[C@H](C)C(=O)N[C@H]1CCc2nc(NC(=O)[C@H]3ON=C(c4ccccc4)O3)sc2C1 | 1,819,593,103 | [C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][S][C][=Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1] |
CCCn1ccnc1[C@@H](O)C[C@@H]1CCCNC1 | 696,372,281 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C][C@@H1][C][C][C][N][C][Ring1][=Branch1] |
CCN[C@@H](c1cn(C)cn1)[C@@H](OCC)C1CC1 | 383,182,076 | [C][C][N][C@@H1][Branch1][O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C@@H1][Branch1][Ring2][O][C][C][C][C][C][Ring1][Ring1] |
C[C@H](CCNCc1c(F)cccc1Cl)NC(=O)C1CCOCC1 | 1,497,129,609 | [C][C@H1][Branch1][P][C][C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1] |
C[C@H]1CCCC[C@@]1(CNCc1nn(C)cc1Cl)NC(=O)C1CC1 | 1,481,950,172 | [C][C@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][#C][C][N][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] |
C1CC2(CN[C@@H]3C[C@@H]4[C@@H]3[C@H]3CC[C@H]4O3)CCC1N2 | 2,068,461,534 | [C][C][C][Branch2][Ring1][C][C][N][C@@H1][C][C@@H1][C@@H1][Ring1][Ring2][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][C][C][C][Ring1][P][N][Ring1][S] |
C[C@@H](Sc1ccccc1Cl)C(=O)NNc1ccn(C)n1 | 1,321,393,907 | [C][C@@H1][Branch1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
CC(C)Oc1cc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2cc1Br | 586,998,813 | [C][C][Branch1][C][C][O][C][=C][C][N][=C][Branch2][Ring1][Ring1][/C][=C][/C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][O][Ring1][Branch2][NH1][C][=Ring1][P][C][=C][Ring2][Ring1][Branch1][Br] |
CCOCCCO[C@H]1CCC[C@@H](O)C1 | 712,737,066 | [C][C][O][C][C][C][O][C@H1][C][C][C][C@@H1][Branch1][C][O][C][Ring1][#Branch1] |
CC(=O)Nc1ccc(C(=O)N2C[C@@H](NCC=C(C)C)C[C@@H]2C)cc1F | 1,571,495,430 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][N][C][C][=C][Branch1][C][C][C][C][C@@H1][Ring1][O][C][C][=C][Ring2][Ring1][Ring2][F] |
CC(=O)N(C)CCC(=O)NC1CCN(C2CCN(C(=O)C[C@@H]3CCCCO3)CC2)CC1 | 1,833,668,639 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1] |
CCCC[C@@H](C)C(=O)NC[C@@H]1CCN1CC(=O)Nc1ccc(F)cc1 | 1,420,832,660 | [C][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)Cc1cccnc1 | 713,166,271 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C=CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccccc1F)C1CC1 | 1,540,107,403 | [C][=C][C][N][Branch2][Ring2][#Branch1][C][=N][N][=C][Branch2][Ring1][Ring1][C@@H1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][#Branch2][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][Ring1][Ring1] |
CC(C(=O)NC[C@@H]1CCN1C(=O)c1nc[nH]c1C(C)(C)C)=C1CCC1 | 1,584,652,350 | [C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][N][=C][NH1][C][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][C][C][Ring1][Ring2] |
C[C@@H](CNCCc1cccnc1)CC(=O)O | 258,915,122 | [C][C@@H1][Branch1][=N][C][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O] |
Cc1cc(Br)cnc1C(=O)N1CCC([C@H]2CCCCN2C(=O)C#CC(=O)O)CC1 | 1,831,666,087 | [C][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][#C][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring1] |
CC[C@@H]1C[C@]1(N)CN1C[C@@H]2[C@@H](C1)[C@H]1C=C[C@H]2C1 | 2,025,695,892 | [C][C][C@@H1][C][C@][Ring1][Ring1][Branch1][C][N][C][N][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][C][=C][C@H1][Ring1][#Branch1][C][Ring1][Branch1] |
CCC/C=C\CCNC1CC(N(C)C(=O)c2cnn3ncccc23)C1 | 1,677,402,987 | [C][C][C][/C][=C][\C][C][N][C][C][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][Ring1][P] |
C[C@H](C(=O)N1CCC(OC2CCN(C(=O)C(F)(F)C(F)F)CC2)CC1)n1cnnn1 | 1,837,023,716 | [C][C@H1][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][N][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1][N][C][=N][N][=N][Ring1][Branch1] |
COc1cc(Br)ccc1C(=O)N1CC[C@@H]2CCO[C@H]2C1 | 1,186,290,547 | [C][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][Ring1][=Branch2] |
CN1CC[C@H](C(=O)NC[C@@H](O)CN(C)C(=O)C2CC=CC2)C1 | 1,680,775,872 | [C][N][C][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][Ring2][Ring1][Branch1] |
CCc1noc(CC)c1CNC(=O)NCCC[C@@H]1CCCC[C@@H]1O | 151,091,122 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O] |
CC(C)(C)n1ccnc1[C@@H](O)C1=CC[C@H](N)C1 | 2,015,698,996 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C][=C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1] |
COCC1(C(=O)Nc2csc(S(N)(=O)=O)c2)CCN(C(=O)OC(C)(C)C)CC1 | 1,174,718,608 | [C][O][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][S][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][=Branch2][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch2] |
CCC1(C(=O)N[C@@H]2[C@H]3C[C@H]2N(c2ccnc(C#N)n2)C3)CCC1 | 1,109,734,325 | [C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][=N][C][=C][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][=N][C][C][C][Ring2][Ring1][Branch1] |
Cc1cnc(C(=O)[C@@H](O)[C@@H]2C[C@H]2C(C)C)c(C)n1 | 2,314,422,132 | [C][C][=C][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][C][C][Branch1][C][C][=N][Ring1][P] |
C[C@@H](CNC(=O)C(C)(C)N(C)C1CCCC1)N(C)C(=O)C=C1CCC1 | 1,280,518,002 | [C][C@@H1][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2] |
CC1(C)CCC(CNCC[C@@H]2CCN(C(=O)Cn3ccnc3)C2)CC1 | 1,717,112,146 | [C][C][Branch1][C][C][C][C][C][Branch2][Ring1][#Branch2][C][N][C][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=N][C][C][Ring2][Ring1][Branch2] |
CO[C@H](C)[C@H](C)N1CC[C@H](C(=O)O)[C@@H]2C[C@@H]21 | 1,902,998,776 | [C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch2] |
CCCN1CCN([C@@H](CN)c2ccc(Br)s2)CC1 | 19,385,364 | [C][C][C][N][C][C][N][Branch1][S][C@@H1][Branch1][Ring1][C][N][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][C][Ring1][#C] |
Cc1ccccc1CN1CCCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1 | 642,269,588 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][Ring1][=C][C][C][Ring2][Ring1][#Branch1] |
CC(C)(C)[C@H](N)CCN1C[C@@H]2C[C@@H]2[C@@H]1CO | 1,897,341,096 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][N][C][C][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][Ring1][=Branch1][C][O] |
CC(C)[C@H]1C[C@H]1COC(=O)C[C@@H]1CCNC1 | 1,993,096,444 | [C][C][Branch1][C][C][C@H1][C][C@H1][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][C@@H1][C][C][N][C][Ring1][Branch1] |
Cc1cc(C(=O)N2CC([C@H](C)NC(=O)C[C@@H]3C[C@H]3C3CC3)C2)c(C)o1 | 1,424,627,568 | [C][C][=C][C][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@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][Ring1][S][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] |
C[C@@]1(CN2CCC(CCF)CC2)CCNC1=O | 2,019,436,257 | [C][C@@][Branch1][#C][C][N][C][C][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch2][C][C][N][C][Ring1][#C][=O] |
Cc1noc([C@H](C)NCc2c[nH]c(C)n2)n1 | 309,831,030 | [C][C][=N][O][C][Branch1][P][C@H1][Branch1][C][C][N][C][C][=C][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][=N][Ring1][#C] |
CC(C)NCc1coc(N2C[C@@H](F)[C@H](C)C2)n1 | 1,947,341,917 | [C][C][Branch1][C][C][N][C][C][=C][O][C][Branch1][=C][N][C][C@@H1][Branch1][C][F][C@H1][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][N] |
COc1cccc([C@@H]2C[C@@H](C)CN2c2nnc([C@H]3CCCCO3)n2CC(=O)N(C)C)c1 | 1,315,568,919 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C@@H1][C][C@@H1][Branch1][C][C][C][N][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][N][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][=N] |
Cc1cc(S(=O)(=O)NCCNC(=O)NCc2cccc(N3CCC3=O)c2)c(C)s1 | 441,546,449 | [C][C][=C][C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][Ring1][Ring2][=O][=C][Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][N] |
C=C(C)CN1CC(N(C)C(=O)Cc2ccc(NC(C)=O)cc2)C1 | 1,043,245,541 | [C][=C][Branch1][C][C][C][N][C][C][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] |
C=CCOc1cccc(CN2CCC([C@@H](O)C(=O)OC)CC2)c1 | 180,670,728 | [C][=C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][C][C][Branch1][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C][C][C][Ring1][N][=C][Ring2][Ring1][Ring1] |
CCC(C)(C)C(=O)C(=O)NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O | 1,540,681,292 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][S][/C][=Branch2][Ring1][C][=C][\C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring1][P][=O] |
CC(=O)N1CCC(NC(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)CC1 | 484,827,927 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring2][Ring1][N] |
CC/C=C\Cn1c(C(C)C)nnc1N1CCC(CC(=O)NC)CC1 | 1,546,779,599 | [C][C][/C][=C][\C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][=C][Ring1][Branch2][N][C][C][C][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][Ring1][O] |
C[C@H]1C[C@H](CC(=O)NC2CN(CCOCC(F)F)C2)CC(C)(C)C1 | 1,665,204,759 | [C][C@H1][C][C@H1][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][O][C][C][Branch1][C][F][F][C][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][#Branch1] |