smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1ccc(NC(=O)C(=O)NCCNS(=O)(=O)c2cccc(Cl)c2)c(N(C)C)n1 | 750,214,898 | [C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][N] |
Cc1n[nH]c(=NC[C@H]2CC[C@H](O)C2)c(C)c1C | 2,007,044,101 | [C][C][=N][NH1][C][=Branch1][=N][=N][C][C@H1][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][#C][C] |
CCS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(CCNC(C)=O)cc2)s1 | 684,593,476 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][C][N][C][Branch1][C][C][=O][C][=C][Ring1][N][S][Ring2][Ring1][=Branch1] |
O=C(O)C=CN[C@H]1CCC[C@H]1C(F)(F)F | 1,929,754,096 | [O][=C][Branch1][C][O][C][=C][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CCCCc1noc(CN[C@H](C)[C@H](C)NC(=O)C2(C)CCCC2)n1 | 1,368,862,404 | [C][C][C][C][C][=N][O][C][Branch2][Ring1][#Branch2][C][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] |
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2ccc(C[C@@H]3NC(=O)NC3=O)cc2)c1 | 535,829,498 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][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][=C] |
CC(C)c1ocnc1[C@@H](N)c1ncncc1F | 2,216,174,770 | [C][C][Branch1][C][C][C][O][C][=N][C][=Ring1][Branch1][C@@H1][Branch1][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][F] |
O=C(Nc1ccc(-n2cncn2)nc1)C(=O)N1CCC(N2CCc3cc(F)ccc32)CC1 | 579,089,078 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring1][S] |
Cc1cc(C)c(C(=O)N2CC[C@@H]2CNC(=O)C[C@H]2C=CCC2)c(C)n1 | 1,738,638,875 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][Ring1][Branch1][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] |
CC(C)=C(C)CC(=O)N1CC(CNC(=O)c2ncsc2C2CC2)C1 | 1,759,267,614 | [C][C][Branch1][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][S] |
C[C@H]1C[C@H](Nc2ncccc2C#N)CCN1C(=O)c1ccncn1 | 1,064,792,464 | [C][C@H1][C][C@H1][Branch1][N][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1] |
CCN(CCNC(=O)CC1CC(C)(C)C1)C(=O)c1cc(Cl)no1 | 1,431,733,346 | [C][C][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][O][Ring1][=Branch1] |
C[C@H]1C[C@@H](C(=O)NCCNc2ncc(C#N)cc2F)CCO1 | 1,093,808,684 | [C][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][C][O][Ring2][Ring1][Branch1] |
O=C1C[C@@H](C2CC2)CN1Cc1cccnc1F | 1,997,400,471 | [O][=C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][N][Ring1][Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][F] |
COc1cncc(NC[C@H]2[C@H]3CNCC[C@H]32)c1C | 2,083,272,363 | [C][O][C][=C][N][=C][C][Branch1][=C][N][C][C@H1][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][=C][Ring1][#C][C] |
Cc1ccc(O)c(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2ccc(CO)c(F)c2)c1 | 1,801,902,206 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][Branch2][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][=C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][F][=C][Ring1][=Branch2][=C][Ring2][Ring1][=C] |
CC[C@@H]1C[C@H](C)CN1c1nnc([C@H]2CCCO2)n1Cc1ccc(CS(C)(=O)=O)cc1 | 1,763,296,047 | [C][C][C@@H1][C][C@H1][Branch1][C][C][C][N][Ring1][=Branch1][C][=N][N][=C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O] |
CCN(CC)C(=O)c1cccc(NC(=O)N2CCC(CCc3ccc(OC)cc3)CC2)c1 | 642,435,057 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][S][=C][Ring2][Ring1][=Branch2] |
CC(C)OCCOc1ccnc(F)n1 | 697,221,132 | [C][C][Branch1][C][C][O][C][C][O][C][=C][C][=N][C][Branch1][C][F][=N][Ring1][#Branch1] |
C1COCC[C@H](N[C@@H]2[C@H]3C[C@@H]4CO[C@@H]2[C@H]4C3)C1 | 866,447,175 | [C][C][O][C][C][C@H1][Branch1][P][N][C@@H1][C@H1][C][C@@H1][C][O][C@@H1][Ring1][#Branch1][C@H1][Ring1][Branch1][C][Ring1][Branch2][C][Ring1][P] |
CO[C@@H]1CN(c2cc(C)c(N)cn2)CC[C@@H]1C | 230,219,289 | [C][O][C@@H1][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][=N][Ring1][Branch2][C][C][C@@H1][Ring1][=C][C] |
C1C[C@@H]2[C@H](CN1)C[C@H]2OC[C@@H]1C[C@@H]2C[C@@H]2CO1 | 2,297,961,955 | [C][C][C@@H1][C@H1][Branch1][Branch1][C][N][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][O][C][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][O][Ring1][#Branch1] |
CCc1csc(-n2cc(C(=O)N[C@H](CC)COCC3CC3)cn2)n1 | 617,334,992 | [C][C][C][=C][S][C][Branch2][Ring1][=N][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][C][C][O][C][C][C][C][Ring1][Ring1][C][=N][Ring1][P][=N][Ring2][Ring1][=Branch1] |
O=C(C[C@H]1COc2ccccc2O1)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1 | 1,530,818,958 | [O][=C][Branch1][S][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][N][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][=C][Ring1][P] |
CC[C@@H]1[C@H](C)CCN1c1nnc(-c2cccnc2)n1CC1(OCCOC)CCOCC1 | 1,765,027,883 | [C][C][C@@H1][C@H1][Branch1][C][C][C][C][N][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][C][C][Branch1][=Branch1][O][C][C][O][C][C][C][O][C][C][Ring1][O] |
CCC[C@H](C(=O)NCC[C@H]1CCC[C@@H]1O)N(C)C(=O)OC(C)(C)C | 2,010,214,197 | [C][C][C][C@H1][Branch1][S][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][O][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)n1ccnc1C(=O)C1(N)CCN(Cc2ccccc2)CC1 | 2,069,367,269 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] |
COc1c(N(C)[C@@H](CO)C(C)(C)C)cnn1C | 2,214,053,597 | [C][O][C][=C][Branch2][Ring1][C][N][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][Ring1][=C][C] |
CN(CCNC(=O)C1(C)CC1)C(=O)c1cc[nH]c1 | 1,737,737,255 | [C][N][Branch1][S][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1] |
CCOC(=O)c1cc(C(C)(C)C)sc1NC(=O)C(=O)N[C@H]1CCN(CCOC)C1 | 441,983,893 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][Branch1][C][C][O][C][C][Ring1][=Branch2] |
Cc1ncc(CNc2cccc(CN3CCC(CO)CC3)c2)cn1 | 355,394,472 | [C][C][=N][C][=C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][C][Branch1][=C][C][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][=C][Ring1][#C][C][=N][Ring2][Ring1][#Branch1] |
CC(C)=CCCNC(=O)[C@@]1(C)CC[C@@H]1C(=O)O | 2,213,124,909 | [C][C][Branch1][C][C][=C][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O] |
C=CC[C@H](OC(=O)C1CCN(C(=O)c2ccoc2)CC1)C(=O)O | 1,588,754,302 | [C][=C][C][C@H1][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][O] |
CCN(C)[C@@H]1CCN([C@@H](CN)C2(C)CCC2)C1 | 1,948,401,609 | [C][C][N][Branch1][C][C][C@@H1][C][C][N][Branch1][#C][C@@H1][Branch1][Ring1][C][N][C][Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N] |
Cc1c(C(=O)Nc2cnn(-c3ccccc3Cl)c2)sc2nc(C(F)(F)F)ccc12 | 730,185,853 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][N][Ring1][#Branch2] |
CC(C)[C@](C)([C@@H](C)O)N1[C@H]2C[C@H]1CN(C)C2 | 1,901,725,192 | [C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][C@H1][C][C@H1][Ring1][Ring2][C][N][Branch1][C][C][C][Ring1][#Branch1] |
C[C@@H]1CCCN(C[C@@H]2CCc3nccn32)[C@@H]1CO | 2,326,827,416 | [C][C@@H1][C][C][C][N][Branch1][=C][C][C@@H1][C][C][C][=N][C][=C][N][Ring1][Branch1][Ring1][Branch2][C@@H1][Ring1][#C][C][O] |
CCCS(=O)(=O)N(C)N[C@@H]1CC(C)(C)[C@H]1C | 1,901,799,716 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][N][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch1][C] |
COC1(CC(=O)NC2CC(CNC(=O)C[C@@H]3CC=CCC3)C2)CCC1 | 1,285,194,644 | [C][O][C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][#Branch1] |
C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@](C)(OC)CC1 | 1,760,274,384 | [C][#C][C][S][C][C][N][C][Branch1][=C][C@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][=C][Ring1][N][N][C][C][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C][C][Ring1][#Branch2] |
C=Cc1ccc(CCNC(=O)C(=O)Nc2ccc(C#N)cn2)cc1 | 340,513,596 | [C][=C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] |
CN1CC[C@@H](N[C@@H]2CCNCC23CC3)CC12CC2 | 2,065,982,081 | [C][N][C][C][C@@H1][Branch1][=C][N][C@@H1][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][Ring1][C][C][Ring1][#C][C][C][Ring1][Ring1] |
C1C[C@@H](c2nc([C@H]3CC34CC4)no2)ON1 | 1,932,842,147 | [C][C][C@@H1][Branch2][Ring1][Ring1][C][=N][C][Branch1][#Branch2][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][=N][O][Ring1][#Branch2][O][N][Ring1][#C] |
C=C(C)CCC(=O)N1CCC[C@@H](NC(=O)c2ncccc2O)C1 | 1,070,822,509 | [C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][S] |
CN(CCNCC(=O)NC1CCCC1)C(=O)[C@H]1C[C@H]1C(N)=O | 1,713,636,046 | [C][N][Branch1][P][C][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][N][=O] |
CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)[C@]1(Cl)C[C@H]2CC[C@H]1O2 | 1,635,977,573 | [C][C][N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C@][Branch1][C][Cl][C][C@H1][C][C][C@H1][Ring1][#Branch1][O][Ring1][Branch1] |
CCOC(=O)C1(C(F)(F)F)CCN(C(=O)NC[C@@H]2CCC[C@@H](C(F)(F)F)O2)CC1 | 1,565,310,254 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][#Branch2][C][C][Ring2][Ring1][Branch2] |
Cc1ncn(C)c1C(=O)NCC1=CCN(CCCC(C)(C)C)CC1 | 1,718,022,520 | [C][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][N][Branch1][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
C[C@@H]1CCC[C@H](CN2CCC(F)(CN)CC2)O1 | 2,214,320,350 | [C][C@@H1][C][C][C][C@H1][Branch1][P][C][N][C][C][C][Branch1][C][F][Branch1][Ring1][C][N][C][C][Ring1][=Branch2][O][Ring1][S] |
CCc1c(C(=O)N(C)c2cccc(Br)n2)cnn1CC | 1,585,616,160 | [C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Br][=N][Ring1][#Branch1][C][=N][N][Ring1][S][C][C] |
CCO[C@@H]1CCCC[C@@]1(CN)CC(=O)OC | 1,977,522,603 | [C][C][O][C@@H1][C][C][C][C][C@@][Ring1][=Branch1][Branch1][Ring1][C][N][C][C][=Branch1][C][=O][O][C] |
Cc1ccn(C)c1C(=O)N(C)CCN(C(=O)[C@H]1CC12CCC2)C(C)C | 1,488,456,044 | [C][C][C][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][C][Branch1][C][C][C] |
C[C@H]1OCC[C@H]1C(=O)N(C)CCCNCc1ccc(Cl)s1 | 1,276,296,503 | [C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
Cn1ncc(CCC(=O)NC[C@H]2CCC(C)(C)c3ccccc32)n1 | 827,702,582 | [C][N][N][=C][C][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=N][Ring2][Ring1][#Branch1] |
CC(C)[C@H]1CCN(C(=O)N2CCC(=O)CC2)C1 | 2,249,119,759 | [C][C][Branch1][C][C][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][Ring1][=C] |
CC[C@](C)(CN)N1CC[C@@H]2[C@H](OC)C(C)(C)[C@@H]21 | 1,907,905,512 | [C][C][C@][Branch1][C][C][Branch1][Ring1][C][N][N][C][C][C@@H1][C@H1][Branch1][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][Ring1][O] |
CC[C@H](O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3cc4cccnc4cc3F)C[C@@H]21 | 1,783,958,080 | [C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][F][C][C@@H1][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] |
Cc1ccc(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CC(=O)N(C)[C@@H](C)C2)c(C)c1 | 1,742,221,477 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][C][N][C][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][=C] |
CO[C@@H]1CC[C@@H]1Nc1cnc(C)c(C)n1 | 724,140,995 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][N][C][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=N][Ring1][Branch2] |
Nc1cccc(F)c1N1C[C@@H]2CC[C@@]2(CO)C1 | 2,021,643,379 | [N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C@@H1][C][C][C@@][Ring1][Ring2][Branch1][Ring1][C][O][C][Ring1][=Branch2] |
C[C@]1(CN2C[C@H]3CCNC[C@@H]3C2)CC1(F)F | 689,116,794 | [C][C@][Branch1][#C][C][N][C][C@H1][C][C][N][C][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][C][Ring1][=N][Branch1][C][F][F] |
C[C@@H](N)C[C@@H](O)CC[C@H]1CC[C@@H](C)O1 | 1,955,617,803 | [C][C@@H1][Branch1][C][N][C][C@@H1][Branch1][C][O][C][C][C@H1][C][C][C@@H1][Branch1][C][C][O][Ring1][=Branch1] |
CC1(CCNC(=O)[C@@]23CCCNC[C@H]2C3)CC1 | 1,943,106,344 | [C][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C@@][C][C][C][N][C][C@H1][Ring1][#Branch1][C][Ring1][Branch2][C][C][Ring1][S] |
COC(=O)/C=C/N(C)CCOC(C)(C)C | 689,971,910 | [C][O][C][=Branch1][C][=O][/C][=C][/N][Branch1][C][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H]1OCC[C@@H]1c1nc(O)cc(C2CC2)n1 | 1,988,454,825 | [C][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=N][C][Branch1][C][O][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2] |
CCCCN[C@H](C)[C@@H]1CCN(C(=O)c2cc3c(nc2O)CCC3)C1 | 1,724,560,919 | [C][C][C][C][N][C@H1][Branch1][C][C][C@@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][O][C][C][C][Ring1][Branch2][C][Ring1][P] |
CNC(=O)C[C@@H](C)NS(=O)(=O)N1CCC(CCO)CC1 | 2,166,882,158 | [C][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2] |
CCC[C@H](N)CCN1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21 | 1,958,462,037 | [C][C][C][C@H1][Branch1][C][N][C][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1] |
CN(CC(=O)Nc1cccc(-c2nccs2)c1)[C@@H]1CCC[C@H]1O | 1,361,948,796 | [C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O][C@@H1][C][C][C][C@H1][Ring1][Branch1][O] |
Cc1cn([C@H](C)C(=O)NC(C)(C)C)c(S)n1 | 162,612,314 | [C][C][=C][N][Branch2][Ring1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][S][=N][Ring1][#C] |
Cc1nscc1C(=O)NCC[C@@H](N[C@H](C)c1cnccn1)C(C)C | 1,394,394,589 | [C][C][=N][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][C@H1][Branch1][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Branch1][C][C][C] |
CN(C1CC2(CCCC2)C1)[C@@H](CN)c1c(Br)ncn1C | 2,362,535,691 | [C][N][Branch1][#C][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2][C@@H1][Branch1][Ring1][C][N][C][=C][Branch1][C][Br][N][=C][N][Ring1][=Branch1][C] |
COCCN(CCC(C)C)C[C@@H](C)N | 2,242,087,206 | [C][O][C][C][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][N] |
O=C(Cn1cccn1)N1CCO[C@@]2(CCN(C(=O)c3cc(-c4cccs4)on3)C2)C1 | 1,779,564,799 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][O][C@@][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2][C][Ring1][P][C][Ring2][Ring1][=Branch1] |
CO[C@@H](C)c1nc(C)c(C(=O)N2CCSC[C@@H]2c2cccc(C(F)(F)F)c2)s1 | 472,281,203 | [C][O][C@@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][S][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][S][Ring2][Ring1][Branch2] |
CC(C)CN1C[C@H](O)[C@H](N2C[C@@H]3CCS(=O)(=O)[C@@H]3C2)C1 | 2,156,967,087 | [C][C][Branch1][C][C][C][N][C][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring1][N][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][S] |
CCN(Cc1cccc(CN)n1)[C@@H]1CCC[C@@H]1O | 2,217,692,404 | [C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][N][=N][Ring1][Branch2][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O] |
COCCCCCN[C@H](C(=O)N(C)C)C(C)C | 1,950,458,985 | [C][O][C][C][C][C][C][N][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C] |
CCN=c1cc(N2C[C@H](O)[C@H](CC)C2)c(C)c[nH]1 | 2,081,904,433 | [C][C][N][=C][C][=C][Branch1][#C][N][C][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][C][C][Ring1][Branch2][C][Branch1][C][C][=C][NH1][Ring1][#C] |
C[C@@](O)(c1cscn1)c1ccnn1C(F)F | 1,903,351,216 | [C][C@@][Branch1][C][O][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][F][F] |
CCN(CCC#N)C(=O)COC(=O)c1ccc2ncoc2c1 | 727,197,798 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2] |
C[C@]1(NC(=O)C(F)(F)F)CCN(Cc2cc(N)ccc2O)C1 | 1,977,896,267 | [C][C@][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][N][Branch1][=C][C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][C][Ring2][Ring1][Branch1] |
C[C@@H]1CN(Cc2ccc(C(=O)N3CCN(S(=O)(=O)c4cc[nH]n4)CC3)cc2)C[C@@H](C)O1 | 431,663,061 | [C][C@@H1][C][N][Branch2][Ring2][#Branch2][C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=C] |
CCCc1ocnc1-c1ncc(CO)o1 | 1,958,687,284 | [C][C][C][C][O][C][=N][C][=Ring1][Branch1][C][=N][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1] |
Fc1cncc(F)c1CN1CC[C@@]2(CCN2)C1 | 1,923,052,005 | [F][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][N][C][C][C@@][Branch1][=Branch1][C][C][N][Ring1][Ring2][C][Ring1][Branch2] |
C[C@H](NC[C@H]1CC[C@@H]2C[C@H]1CO2)c1cn(C)cn1 | 2,312,708,801 | [C][C@H1][Branch1][#C][N][C][C@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][O][Ring1][Branch1][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1] |
Cc1sc(Br)cc1[C@@H](O)[C@H](CN)c1ccncc1 | 2,034,617,469 | [C][C][S][C][Branch1][C][Br][=C][C][=Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][N][C][=C][C][=N][C][=C][Ring1][=Branch1] |
COCC(C)(C)CC(=O)N[C@@H]1C[C@H]2C[C@@H](C1)N(Cc1cccnc1)C2 | 1,423,925,387 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N] |
O=C(O)CO[C@]1(c2c(F)cccc2Br)C[C@@H]2CO[C@H]1C2 | 2,359,945,680 | [O][=C][Branch1][C][O][C][O][C@][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Br][C][C@@H1][C][O][C@H1][Ring1][=C][C][Ring1][Branch1] |
C=C1c2ccc3c(c2C[C@]12c1cc(OC)c(OC)cc1CCN2C)OCO3 | 14,616,086 | [C][=C][C][=C][C][=C][C][=Branch2][Ring1][=C][=C][Ring1][=Branch1][C][C@][Ring1][=Branch2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][C][N][Ring1][=C][C][O][C][O][Ring2][Ring1][=Branch1] |
C=C[C@](C)(O)CC(=O)N1CC[C@@H](NC[C@@H](O)c2ccccc2)C1 | 1,182,215,500 | [C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
C[C@@H]1CCC[C@@]1(C)NC(=O)c1ccnc(NN)c1 | 2,073,042,784 | [C][C@@H1][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Ring1][N][N][=C][Ring1][Branch2] |
CC(C)c1cc(Br)ccc1OC[C@@H]1CCCOCC1 | 2,141,929,559 | [C][C][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C@@H1][C][C][C][O][C][C][Ring1][#Branch1] |
Cc1nc(CC2CC2)sc1C(=O)N1CC(N(C)C(=O)CC(C)C)C1 | 1,390,017,103 | [C][C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][S][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][#C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][N] |
C[C@@H]1COC[C@H](C(=O)CCC[C@H]2CCCO2)N1 | 1,906,844,482 | [C][C@@H1][C][O][C][C@H1][Branch1][#C][C][=Branch1][C][=O][C][C][C][C@H1][C][C][C][O][Ring1][Branch1][N][Ring1][S] |
CCOC(=O)c1cccnc1NC(=O)N(C)C | 41,566,201 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C] |
CC1CCC(CNC/C=C/CNC(=O)c2n[nH]c3c2CCC3)CC1 | 1,274,152,259 | [C][C][C][C][C][Branch2][Ring1][Branch2][C][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][#Branch1] |
COc1cc(CN2CCCN(C(C)(C)C)CC2)cc2c1OCCO2 | 552,010,310 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][=C][C][=C][Ring2][Ring1][C][O][C][C][O][Ring1][=Branch1] |
C[C@H](Cc1cccc(O)c1)NC(=O)c1csc(-c2ncc[nH]2)n1 | 1,635,388,158 | [C][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][=N][Ring1][#Branch2] |
COC(=O)[C@@H]1CC=C[C@H](OC(=O)C[C@H]2CCc3sccc3C2=O)C1 | 1,348,851,384 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][C@H1][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][C@H1][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][Ring2][Ring1][Ring2] |