smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC[C@](CCNC(=O)OC(C)(C)C)(N[C@H]1C[C@@H]1C1CCC1)C(=O)O | 2,305,993,683 | [C][C][C@][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][=N][N][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][O] |
CCN1CCN(c2ccc(C(=O)O[C@@H]3CCSC3)cc2F)CC1 | 770,381,605 | [C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C@@H1][C][C][S][C][Ring1][Branch1][C][=C][Ring1][=C][F][C][C][Ring2][Ring1][Branch1] |
C[C@H]1CCC[C@H](N2CC(=O)NC(=O)C2(C)C)C1 | 2,000,914,785 | [C][C@H1][C][C][C][C@H1][Branch2][Ring1][Ring1][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][Branch1][C][C][C][C][Ring1][S] |
CC(C)(C)[C@@H](N)C(=O)NC[C@H]1CCC=CO1 | 379,982,270 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][=C][O][Ring1][=Branch1] |
CC(C)CC[C@@](C)(O)Cn1c(C2CCCC2)nnc1N1CCN(c2ncccn2)CC1 | 1,692,294,912 | [C][C][Branch1][C][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] |
Cc1noc(C)c1CC(=O)N[C@H]1CCN(C(=O)CCCC(C)C)[C@@H]1C | 1,405,460,623 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C@@H1][Ring1][=N][C] |
C[C@H](CN)CCCNC(=O)C12CCC(CC1)O2 | 2,017,156,959 | [C][C@H1][Branch1][Ring1][C][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][Ring1][#Branch1] |
CN1CCC[C@H]1CCN1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1 | 1,560,189,157 | [C][N][C][C][C][C@H1][Ring1][Branch1][C][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch1] |
CCOC(=O)C[C@]1(NC)CCN2CCC1CC2 | 261,167,687 | [C][C][O][C][=Branch1][C][=O][C][C@][Branch1][Ring1][N][C][C][C][N][C][C][C][Ring1][=Branch2][C][C][Ring1][=Branch1] |
N[C@@H](C[C@H]1[C@H]2CCCC[C@H]21)C1(O)CCOCC1 | 2,002,238,609 | [N][C@@H1][Branch1][=N][C][C@H1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1] |
Cc1cccc2c(O)nc(COC(=O)c3c[nH]nc3C(C)C)nc12 | 728,722,783 | [C][C][=C][C][=C][C][=C][Branch1][C][O][N][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][Branch1][C][C][C][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] |
C[C@@H]1CCCCN1C[C@H]1CCCN(C(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)C1 | 505,947,084 | [C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C@H1][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1] |
CCn1c(CCNC(=O)[C@H]2C[C@@H]2c2ccccc2C)n[nH]c1=S | 76,997,347 | [C][C][N][C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][Ring2][Ring1][Ring2][=S] |
Cc1ccc(NC(=O)c2nnc(N(C)CCC3CC3)n2CC[C@@H]2COCCO2)cc1C | 1,693,113,584 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][N][N][Branch1][C][C][C][C][C][C][C][Ring1][Ring1][N][Ring1][N][C][C][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][C] |
CNC(=O)C[C@H](NCC(=O)N1N=C(c2ccco2)C[C@@H]1c1cccs1)c1ccccc1 | 483,399,196 | [C][N][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][=C][N][C][C][=Branch1][C][=O][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][C@@H1][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C/C=C/CCCNC(=O)[C@@H]1CCNC[C@@H]1OC | 2,011,439,190 | [C][/C][=C][/C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][N][C][C@@H1][Ring1][=Branch1][O][C] |
CC(C)[C@H](O)C(C)(C)CN1CC[C@H](N(C)C)C1 | 2,302,007,408 | [C][C][Branch1][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][Branch2] |
Cn1ccc([C@]2(F)C[C@@H]3C[C@H]2C[C@@H]3N)n1 | 1,960,072,369 | [C][N][C][=C][C][Branch1][S][C@][Branch1][C][F][C][C@@H1][C][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][Branch1][N][=N][Ring1][=C] |
Cc1ccc(CN2CCN(C(=O)[C@@H](C)NC(=O)[C@@H](C)Cc3ccc(F)cc3)CC2)cc1 | 1,868,763,985 | [C][C][=C][C][=C][Branch2][Ring2][O][C][N][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C] |
COc1cc(F)ccc1NNC(=O)[C@@H](c1ccccc1)N(C)C | 788,188,036 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C] |
CCOCCN1C[C@H]2[C@H](CNC(=O)c3cc4ccccc4s3)[C@H]2C1 | 1,675,528,485 | [C][C][O][C][C][N][C][C@H1][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C@H1][Ring1][S][C][Ring2][Ring1][Ring1] |
NCCCN(CC1CC1)c1cccnn1 | 1,961,244,605 | [N][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][C][=C][N][=N][Ring1][=Branch1] |
CO[C@@H]1CCN(CC2(CN)CC2)[C@@H]1C1CC1 | 1,897,035,076 | [C][O][C@@H1][C][C][N][Branch1][O][C][C][Branch1][Ring1][C][N][C][C][Ring1][Branch1][C@@H1][Ring1][O][C][C][C][Ring1][Ring1] |
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)NC1CC=CC1 | 124,799,980 | [O][=C][Branch1][C][O][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Ring1][Branch1] |
CCCc1noc(CN2CCC[C@@H](CNC(=O)/C=C(/C)CC)C2)n1 | 1,266,749,376 | [C][C][C][C][=N][O][C][Branch2][Ring1][=Branch2][C][N][C][C][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][C][C][C][Ring1][#C][=N][Ring2][Ring1][Branch1] |
C[C@H]1NC[C@@H]1N(C)C[C@](C)(O)C1CCCCC1 | 2,020,100,148 | [C][C@H1][N][C][C@@H1][Ring1][Ring2][N][Branch1][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1] |
C[C@@H]1CN(C(=O)[C@H](C)C#N)C[C@H]1CNC(=O)c1cc(C(N)=O)cn1C | 994,356,398 | [C][C@@H1][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][C][C@H1][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][Ring1][Branch2][C] |
CC(C)c1ccc(C(=O)[C@H](O)[C@@H]2CCNC2)cc1 | 2,032,399,406 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][C][C][N][C][Ring1][Branch1][C][=C][Ring1][#C] |
CC[C@@H](CNC(=O)c1ccc(Cl)c(F)c1)NC(=O)CCCOC | 1,721,510,267 | [C][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][O][C] |
Cn1cnc([C@@H](N)CS[C@@H]2C[C@@H]3C[C@@H]3C2)c1 | 2,244,087,720 | [C][N][C][=N][C][Branch1][P][C@@H1][Branch1][C][N][C][S][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][=C][Ring1][#C] |
CC(C)(C)[C@H](CNC(=O)C[C@@H]1CC=CCC1)NC(=O)c1cnco1 | 1,681,055,717 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1] |
C=CCNC(=O)Cn1c(-c2nnc(O)c3ccccc23)nnc1N1CCC[C@@](C)(OC)C1 | 1,740,958,647 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][=N][N][=C][Ring1][S][N][C][C][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch2] |
C[C@@H]1CN(c2nnc(C3CCCC3)n2CC[C@H](C(F)F)N2CCOCC2)CC(C)(C)O1 | 1,305,168,854 | [C][C@@H1][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][N][C][C][O][C][C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][=C] |
COC(=O)c1ccc(COc2ccccc2CNC[C@](C)(O)C(=O)OC(C)(C)C)cc1 | 1,180,601,983 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][O] |
CO[C@@H]1C[C@H](CN)N([C@H]2C[C@@H]3CCC[C@@H]3C2)C1 | 1,950,292,931 | [C][O][C@@H1][C][C@H1][Branch1][Ring1][C][N][N][Branch1][=N][C@H1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2][C][Ring1][#C] |
CC(C)C(C)(CNC[C@H]1CCC[C@H]1NC(=O)OC(C)(C)C)C(C)C | 2,302,511,572 | [C][C][Branch1][C][C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][N][C][C@H1][C][C][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C] |
CC(C)c1ncc(C(=O)N2CCCC[C@H]2CCNC[C@H](C)O)s1 | 1,698,927,670 | [C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][N][C][C@H1][Branch1][C][C][O][S][Ring2][Ring1][Ring2] |
COC[C@H]1CN(c2nnc(-c3ccccc3C)n2CCCc2nnc(C)s2)C[C@@H](C)O1 | 1,770,945,086 | [C][O][C][C@H1][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][N][C][C][C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][N] |
CC(C)OC(=O)CNCc1ncsc1Cl | 711,582,128 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][C][N][=C][S][C][=Ring1][Branch1][Cl] |
NC[C@@H]1C[C@H](F)CN1CC1CC2(CC2)C1 | 1,923,564,449 | [N][C][C@@H1][C][C@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1] |
CCn1nc(C(C)C)cc1C(=O)N1C[C@@H]2CC[C@H](C1)N2CC#N | 1,029,378,215 | [C][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][#N] |
OCCN(C[C@@H](O)C1CC1)C1CCCCC1 | 838,897,275 | [O][C][C][N][Branch1][O][C][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1] |
CCc1nn(C)c(COC2(CCN)CCCC2)c1Br | 2,119,739,237 | [C][C][C][=N][N][Branch1][C][C][C][Branch1][#C][C][O][C][Branch1][Ring2][C][C][N][C][C][C][C][Ring1][Branch2][=C][Ring1][S][Br] |
C[C@@H]1C[C@@H]1[C@H](CCc1cccnc1)NN | 1,931,246,673 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][N] |
NC1(c2csc(C34CCN(CC3)C4)n2)CCC1 | 2,021,563,694 | [N][C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1][=N][Ring1][N][C][C][C][Ring1][S] |
O=C(NC[C@H](O)CNCc1cnns1)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21 | 1,439,011,959 | [O][=C][Branch1][P][N][C][C@H1][Branch1][C][O][C][N][C][C][=C][N][=N][S][Ring1][Branch1][C@@H1][C][C@@H1][O][C@H1][Ring1][Branch1][C@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1] |
COc1ccc([C@H](N)[C@H]2CC[C@@H]2C(F)(F)F)c(Cl)c1Cl | 2,232,569,913 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C@H1][Branch1][C][N][C@H1][C][C][C@@H1][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=C][Ring1][P][Cl] |
C[C@H]1C[C@@H]1N(C)C[C@H]1CC(F)(F)CN1 | 1,957,003,008 | [C][C@H1][C][C@@H1][Ring1][Ring1][N][Branch1][C][C][C][C@H1][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][#Branch1] |
O=C(c1cc(Br)cc(OC(F)(F)F)c1)[C@@H]1C=CCCC1 | 2,288,652,659 | [O][=C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][C][Br][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C@@H1][C][=C][C][C][C][Ring1][=Branch1] |
Cc1nccc(C(=O)N[C@H](CO)CNC(=O)c2cncs2)n1 | 1,451,340,411 | [C][C][=N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=C][N][=C][S][Ring1][Branch1][=N][Ring2][Ring1][Branch1] |
CCCn1c(C)cc(/C=C(\C#N)C(=O)Oc2cnn(C)c2)c1C | 179,021,869 | [C][C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][/C][=C][Branch1][Ring1][\C][#N][C][=Branch1][C][=O][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C] |
C[C@H]1C[C@@H](C)C[C@@H](N)[C@@H]1CCc1cn(C)nn1 | 2,000,436,812 | [C][C@H1][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][N][C@@H1][Ring1][Branch2][C][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1] |
CC(=O)Oc1ccc(C(=O)N2CC(Oc3ccc(C)cc3)C2)cc1 | 1,869,909,792 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Ring2] |
Cc1ccncc1CN(C)C[C@H](C)NC(=O)c1ncoc1C(C)(C)C | 1,439,394,295 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CCc1nc(COc2ccc(C(=O)N[C@H]3CSC3(C)C)cc2)no1 | 283,138,175 | [C][C][C][=N][C][Branch2][Ring1][N][C][O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C@H1][C][S][C][Ring1][Ring2][Branch1][C][C][C][C][=C][Ring1][#C][=N][O][Ring2][Ring1][=Branch1] |
COC[C@@H]1C[C@H](CN)N([C@@H](C)c2ccncc2)C1 | 2,260,925,711 | [C][O][C][C@@H1][C][C@H1][Branch1][Ring1][C][N][N][Branch1][=N][C@@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#C] |
CN1CCNC[C@H]1C(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1 | 1,578,538,724 | [C][N][C][C][N][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C@@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
CC(C)[C@@H]1CO[C@]2(CCOC[C@H]2F)N1 | 1,886,935,688 | [C][C][Branch1][C][C][C@@H1][C][O][C@][Branch1][=Branch2][C][C][O][C][C@H1][Ring1][=Branch1][F][N][Ring1][O] |
C/C=C/C[C@H](NC(=O)C(C)(C)c1ccc(OC)cc1)C(=O)OCC | 463,397,420 | [C][/C][=C][/C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C] |
CC(C)(C)c1ccc2c(=O)cc(C(=O)NCCc3cnc[nH]3)[nH]c2c1 | 1,866,520,753 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][=C][N][=C][NH1][Ring1][Branch1][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1] |
Fc1cc(NCC[C@@H]2CC2(F)F)cc(Cl)c1Br | 691,573,860 | [F][C][=C][C][Branch1][=N][N][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][=C][C][Branch1][C][Cl][=C][Ring1][#C][Br] |
C[C@@H]1CC[C@H]1N=c1nc(Br)[nH]n1C | 1,954,113,774 | [C][C@@H1][C][C][C@H1][Ring1][Ring2][N][=C][N][=C][Branch1][C][Br][NH1][N][Ring1][=Branch1][C] |
C[C@H](N[C@@H]1C[C@H](O)C1(C)C)[C@H]1CC[C@@H](N)C1 | 1,993,738,135 | [C][C@H1][Branch1][#C][N][C@@H1][C][C@H1][Branch1][C][O][C][Ring1][Branch1][Branch1][C][C][C][C@H1][C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1] |
O=C(C1CC1)N(CCCNC(=O)C1([C@H]2CCCCO2)CCC1)C1CC1 | 1,577,775,127 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch2][Ring1][=Branch2][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
COc1ccccc1OC(=O)c1cc(C(C)(C)C)n2ncnc2n1 | 1,354,896,020 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][N][=C][N][=C][Ring1][Branch1][N][=Ring1][=N] |
COC(C)(C)[C@H](CN)N1CCC[C@@H]1C | 319,699,728 | [C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][Ring1][C][N][N][C][C][C][C@@H1][Ring1][Branch1][C] |
CC(C)NCC(C)(C)Oc1ccc2ccccc2c1Br | 403,425,151 | [C][C][Branch1][C][C][N][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Br] |
CS[C@H](C)[C@@H](CN)CNC(=O)OC(C)(C)C | 1,951,834,242 | [C][S][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1C[C@H](N(C)CCNCc2cc(Br)cs2)CO1 | 401,488,014 | [C][C@@H1][C][C@H1][Branch2][Ring1][Ring1][N][Branch1][C][C][C][C][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][O][Ring1][P] |
CC(C)OC[C@]1(O)CCC(C)(C)NC1 | 1,934,785,472 | [C][C][Branch1][C][C][O][C][C@][Branch1][C][O][C][C][C][Branch1][C][C][Branch1][C][C][N][C][Ring1][=Branch2] |
C[C@H](C(=O)O)c1cnc(N2CCCC2)o1 | 107,387,902 | [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][O][Ring1][#Branch2] |
CC1(C(=O)NC[C@@H]2CCN(C(=O)C[C@H]3NC(=O)NC3=O)[C@@H]2c2cccnc2)CCCC1 | 1,802,616,158 | [C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C@@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][=C] |
CCS(=O)(=O)NCCn1c(C)nnc1N1CCN([C@H](C)c2cccc(OC)c2)CC1 | 1,696,501,112 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][P][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring1][S] |
CCC/C=C\C(=O)N(C)[C@@H](CC(C)C)C(N)=O | 922,915,003 | [C][C][C][/C][=C][\C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=O] |
CCC1(c2nc(-c3cccnc3)no2)COC1 | 350,456,980 | [C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][O][C][Ring1][#C] |
CCCCCC(=O)N1CCC[C@H]1CNC(=O)CCn1nc(C)cc1C | 1,737,843,762 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] |
C[C@H]1CN(c2c(N)ccc(F)c2Br)CC2(CN(C(=O)OC(C)(C)C)C2)O1 | 2,272,815,927 | [C][C@H1][C][N][Branch1][S][C][=C][Branch1][C][N][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Br][C][C][Branch2][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][O][Ring2][Ring1][=Branch2] |
CON1CC[C@@H](N[C@@H]2CCc3ccccc32)C1 | 2,005,020,915 | [C][O][N][C][C][C@@H1][Branch1][#C][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][#C] |
Cc1ccc(/C=C/S(=O)(=O)NCCn2cnc(C#N)n2)cc1 | 796,142,412 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=C][/S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] |
CCCCCC(C)(C)C(=O)N(C)CCNC(=O)[C@@H]1CCCCO1 | 1,704,196,231 | [C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
C[C@@H](CN(C)C(=O)[C@@H]1CCCOC1)NC(=O)c1cnn(C)n1 | 1,443,751,488 | [C][C@@H1][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][O][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1] |
CC(C)C[C@@H]1C[C@H]1C(=O)N[C@@H](CNCc1ccc(F)cn1)C1CC1 | 1,379,893,997 | [C][C][Branch1][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][N][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
NCC12COC([C@H](O)C[C@H]3CCC3(F)F)(C1)C2 | 2,299,014,077 | [N][C][C][C][O][C][Branch1][S][C@H1][Branch1][C][O][C][C@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F][Branch1][Ring2][C][Ring1][=C][C][Ring1][#C] |
O=C(c1ccc(F)c2ccncc12)N1CCCC[C@H]1C1OCCO1 | 825,260,779 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][C][=N][C][=C][Ring1][O][Ring1][=Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1] |
C/C=C(/C)C(=O)NC1C[C@@H]2CC[C@H](C1)N2C[C@H](O)c1ccccc1F | 1,566,817,764 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CC(=O)c1cccc(-c2ccccc2C(=O)NCC2CCNCC2)c1 | 49,112,776 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] |
CC(C)(CNCc1ccccc1)Oc1ncnc(Cl)c1C(=O)O | 1,994,023,548 | [C][C][Branch1][C][C][Branch1][N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
Cc1ccc(Br)c(C(=O)CC2CC3(C2)CC(C)(C)C3)n1 | 2,183,164,831 | [C][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] |
O=S(=O)(CC1CCCC1)N1CC[C@@H](Br)C12CCC2 | 1,914,428,990 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][C@@H1][Branch1][C][Br][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
Cc1ccc(C(=O)NC[C@@H](CO)NC(=O)CC2(O)CCC2)nn1 | 1,405,270,631 | [C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][N][=N][Ring2][Ring1][=Branch1] |
CSc1ccncc1NC(=O)c1cc(C(=O)OC(C)(C)C)n[nH]1 | 1,773,520,764 | [C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][N] |
CCO[C@H]1C[C@](NC(=O)c2ccc(C)c(I)c2)(C(=O)OC)C1(C)C | 440,840,207 | [C][C][O][C@H1][C][C@][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][I][=C][Ring1][Branch2][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][Ring1][Branch1][C][C][C] |
CC(C)CO[C@H](C)CN(C)[C@H]1CCC[C@H]1N | 1,979,013,788 | [C][C][Branch1][C][C][C][O][C@H1][Branch1][C][C][C][N][Branch1][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][N] |
C[C@@H]1CC[C@@H](C)N(C[C@@](N)(CO)C2CC2)C1 | 84,055,344 | [C][C@@H1][C][C][C@@H1][Branch1][C][C][N][Branch1][#C][C][C@@][Branch1][C][N][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][C][Ring1][#C] |
Cc1ncn(C)c1C[C@H]1C[C@@H](CN)C1(C)C | 1,987,998,117 | [C][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][C@H1][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][=Branch1][Branch1][C][C][C] |
C=CCN1C(=O)C(=O)N(CC(=O)N(C)[C@H](CC)c2ccncc2)C1=O | 265,683,122 | [C][=C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][Ring1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] |
CC[C@H](Nc1ccccc1)C(=O)N/N=C/c1cccc(OC)c1O | 252,503 | [C][C][C@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O] |
CCO[C@@H]1C[C@H](NS(=O)(=O)N=[S@@](C)(=O)c2cccc(Br)c2)[C@H]1OC | 1,661,532,250 | [C][C][O][C@@H1][C][C@H1][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][N][=S@@][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C@H1][Ring2][Ring1][Ring1][O][C] |
COc1cc2nc(C(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)c(=O)n(C)c2cc1OC | 1,565,567,665 | [C][O][C][=C][C][N][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C] |
O=C(NCCNC(=O)[C@@H]1C[C@H]1C1CCCC1)c1cc2ncccc2o1 | 1,283,118,010 | [O][=C][Branch2][Ring1][Branch1][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |