smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC[C@@H]1N(C(=O)OC(C)(C)C)C[C@]1(C(=O)O)N(C)[C@H](C)C(C)C | 1,903,800,431 | [C][C][C@@H1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][O][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C@H1][Branch1][C][C][C][Branch1][C][C][C] |
O=C1CCN(C[C@@H]2CCC[C@@H]3C[C@@H]32)C(=O)N1 | 694,662,973 | [O][=C][C][C][N][Branch1][=N][C][C@@H1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][#C] |
O=C(O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1 | 1,858,106,907 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][O] |
CC[C@@H]1CCCCN1CCn1c([C@@H]2CCCCO2)nnc1N1CCC[C@H](OCCOC)C1 | 1,694,851,653 | [C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][N][C][Branch1][=Branch2][C@@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][C@H1][Branch1][=Branch1][O][C][C][O][C][C][Ring1][O] |
CC(C)[C@H](C)C[C@H](CCn1ccnn1)NN | 1,988,303,396 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][#Branch2][C][C][N][C][=C][N][=N][Ring1][Branch1][N][N] |
Cc1nccn2ncc([C@H](F)[C@H]3CCN3)c12 | 1,903,692,551 | [C][C][=N][C][=C][N][N][=C][C][Branch1][O][C@H1][Branch1][C][F][C@H1][C][C][N][Ring1][Ring2][=C][Ring1][#C][Ring1][O] |
CCOC[C@@H]1C(=O)N(c2ccc(SC(F)F)cc2)C(=O)N1C | 771,789,655 | [C][C][O][C][C@@H1][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][P][C] |
C[C@H](NC(=O)C(=O)NCC#Cc1ccccc1)c1cccnc1 | 1,322,019,228 | [C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC[C@H](C)CCCCC(=O)NC1CN(C(=O)c2ccncc2C)C1 | 1,498,201,390 | [C][C][C@H1][Branch1][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N] |
CC(C)(C)[C@@H]1COCCN1Cc1cc(=N)[nH][nH]1 | 2,017,112,684 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=N][NH1][NH1][Ring1][=Branch1] |
CCCCCSC[C@@](C)(NC)C(=O)O | 233,057,777 | [C][C][C][C][C][S][C][C@@][Branch1][C][C][Branch1][Ring1][N][C][C][=Branch1][C][=O][O] |
C[C@H](CNC[C@H]1[C@@H]2CCOC[C@@H]21)Cc1cn[nH]c1 | 2,313,410,521 | [C][C@H1][Branch1][#C][C][N][C][C@H1][C@@H1][C][C][O][C][C@@H1][Ring1][=Branch1][Ring1][#Branch1][C][C][C][=N][NH1][C][=Ring1][Branch1] |
Cc1ccnnc1CN1C[C@H]2CNC[C@H]2C1(C)C | 2,072,591,440 | [C][C][=C][C][=N][N][=C][Ring1][=Branch1][C][N][C][C@H1][C][N][C][C@H1][Ring1][Branch1][C][Ring1][Branch2][Branch1][C][C][C] |
CC[C@@H]1CN([C@@H](C(=O)OC)C(OC)OC)CC[C@H]1c1ccccc1 | 248,750,430 | [C][C][C@@H1][C][N][Branch1][P][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][O][C][O][C][C][C][C@H1][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cc(=O)c(C(=O)N[C@H](c2cc(F)ccc2F)C(F)F)cn1C | 578,449,510 | [C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][F][F][=C][N][Ring2][Ring1][=Branch1][C] |
CCC(CC)NC(=O)c1nnc(N2C[C@H](C)O[C@@H](C3CC3)C2)n1CCN1CCOC[C@@H]1C | 1,764,100,790 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][N][Ring1][#C][C][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C] |
O=C(O)CN([C@@H]1C=CCCC1)[C@H]1CCOC1 | 2,244,946,552 | [O][=C][Branch1][C][O][C][N][Branch1][=Branch2][C@@H1][C][=C][C][C][C][Ring1][=Branch1][C@H1][C][C][O][C][Ring1][Branch1] |
CC(=O)N(c1nc(CN2c3ccccc3SC[C@H]2C)cs1)c1c(C)cc(C)cc1C | 533,758,860 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C@H1][Ring1][#Branch2][C][=C][S][Ring1][P][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C] |
C[C@H]1[C@@H](NS(=O)(=O)c2cc(Br)c(F)cc2N)CCN1Cc1ccccc1 | 389,030,214 | [C][C@H1][C@@H1][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][F][C][=C][Ring1][Branch2][N][C][C][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC(=O)C1CCN(S(=O)(=O)NC(=O)c2cc(Cl)nc(N3CCCC3)c2)CC1 | 733,052,353 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][C][Ring2][Ring1][Branch2] |
CC(C)(C)OC(=O)NC[C@]1(C)CCC[C@@]1(C(=O)O)N1C[C@H]2C[C@H]1CN2Cc1ccccc1 | 2,326,277,772 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][C][C@@][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCNC[C@@]1(OC(C)C)CCCN(CC)C1 | 1,976,048,311 | [C][C][N][C][C@@][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][C][N][Branch1][Ring1][C][C][C][Ring1][N] |
FC1(F)[C@H](N[C@@H]2CCSC2)C12CC2 | 1,876,226,808 | [F][C][Branch1][C][F][C@H1][Branch1][=Branch2][N][C@@H1][C][C][S][C][Ring1][Branch1][C][Ring1][#Branch2][C][C][Ring1][Ring1] |
COC(=O)C(=O)Cc1ccccc1C(F)(F)F | 58,003,358 | [C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
NC(=O)CC(=O)NC/C=C/CNC(=O)c1csc2cncn12 | 1,583,167,535 | [N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][S][C][=C][N][=C][N][Ring1][Branch2][Ring1][Branch1] |
C[C@@H]1CC[C@H](CNC/C=C/CNC(=O)c2ccc(Cl)s2)O1 | 1,669,170,371 | [C][C@@H1][C][C][C@H1][Branch2][Ring1][=Branch1][C][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][O][Ring2][Ring1][Ring2] |
C[C@@H](C(=O)NCC1CN(C(=O)[C@H]2CC=CCC2)C1)c1ccccc1F | 1,284,987,537 | [C][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CCN[C@H](C)c1ccc(O[C@H](C)CC2CC2)c(Br)c1 | 1,917,379,072 | [C][C][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][N][O][C@H1][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][Branch1][C][Br][=C][Ring1][=C] |
CC(C)N(C)C(=O)CN1CCCCC[C@H]1CNC(=O)[C@@H]1CC=CCC1 | 1,725,239,468 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][C][C][C][C@H1][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1] |
CCOCCCCN[C@H]1CCN(CC)C1 | 388,357,026 | [C][C][O][C][C][C][C][N][C@H1][C][C][N][Branch1][Ring1][C][C][C][Ring1][#Branch1] |
C[C@@H](CNC(=O)c1cccc2[nH]ccc12)N(C)CCc1ccns1 | 1,700,478,920 | [C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][N][Branch1][C][C][C][C][C][=C][C][=N][S][Ring1][Branch1] |
O=C(NC[C@@H]1CCN1C(=O)c1sccc1C(F)F)c1ccoc1 | 1,365,783,211 | [O][=C][Branch2][Ring1][=Branch2][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][F][F][C][C][=C][O][C][=Ring1][Branch1] |
NC(=O)c1nc2cc(NC(=O)[C@@H]3C[C@]3(F)c3ccccc3)ccc2o1 | 1,528,726,117 | [N][C][=Branch1][C][=O][C][=N][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@][Ring1][Ring1][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][=Branch1] |
C[C@]12CC[C@]1(C)CN(C(=O)[C@@H]1CCCCN1)C2 | 2,010,572,348 | [C][C@][C][C][C@][Ring1][Ring2][Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][S] |
CN(C[C@@H]1CCCOC1)c1nnc(C2CCN(c3ncccn3)CC2)n1CCC(C)(F)F | 1,711,153,782 | [C][N][Branch1][#Branch2][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][N][Ring1][P][C][C][C][Branch1][C][C][Branch1][C][F][F] |
C[C@@H]1CC[C@@](O)([C@H](N)Cc2nccs2)C1 | 1,929,364,857 | [C][C@@H1][C][C][C@@][Branch1][C][O][Branch1][=N][C@H1][Branch1][C][N][C][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][=C] |
CC(C)CCc1noc(CN[C@@H](c2cnn(C)c2)C(F)(F)F)n1 | 447,373,250 | [C][C][Branch1][C][C][C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][N][C@@H1][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=N][Ring2][Ring1][C] |
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@]1(CC(C)(C)C[C@H]1C)N2C(=O)OC(C)(C)C | 962,706,284 | [C][C][O][C][=Branch1][C][=O][C@@][C][C][=C][C][=C][Branch1][C][F][C][=Branch1][#Branch1][=C][Ring1][#Branch1][C][Ring1][#Branch2][C@@][Branch1][=C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1ccc(C2=CCN(C(=O)c3cc4ccccc4n3Cc3ccccc3F)CC2)cn1 | 538,676,430 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][=Branch2][C][=N][Ring2][Ring1][#C] |
COC(=O)[C@]1(NC2CCCC2)C[C@@H](C)O[C@@H]1C | 384,979,042 | [C][O][C][=Branch1][C][=O][C@][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][C@@H1][Branch1][C][C][O][C@@H1][Ring1][N][C] |
CCC[C@H]1CN(c2cc(CN)c(C)cn2)CCO1 | 2,317,292,168 | [C][C][C][C@H1][C][N][Branch1][S][C][=C][C][Branch1][Ring1][C][N][=C][Branch1][C][C][C][=N][Ring1][=Branch2][C][C][O][Ring1][#C] |
COC(=O)[C@@H](C)NC[C@H]1C[C@H](C)O[C@H](C)C1 | 381,312,600 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C@H1][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2] |
O=C(C[C@H]1CCC(F)(F)C1)N1CCC[C@@H](N2CCCCC2=O)C1 | 797,874,251 | [O][=C][Branch1][#C][C][C@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][N][C][C][C][C@@H1][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][Ring1][=N] |
CCn1cnnc1[C@@]1(N)CCCC[C@@]12CCN(C(=O)OC(C)(C)C)C2 | 2,220,597,714 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C@@][Branch1][C][N][C][C][C][C][C@@][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] |
C[C@H](Nc1cc(F)c(N2CCCC2)c(F)c1)c1ccc(C#N)s1 | 179,981,999 | [C][C@H1][Branch2][Ring1][=Branch2][N][C][=C][C][Branch1][C][F][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1] |
NC[C@@H]([C@@H]1C[C@H]2C[C@@H]1C2)N1CC2(CSC2)C1 | 1,902,424,279 | [N][C][C@@H1][Branch1][O][C@@H1][C][C@H1][C][C@@H1][Ring1][Branch1][C][Ring1][Ring2][N][C][C][Branch1][=Branch1][C][S][C][Ring1][Ring2][C][Ring1][#Branch1] |
CC(C)(C)n1nccc1[C@@](C)(O)[C@]1(C)CCN1 | 1,999,826,482 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C@@][Branch1][C][C][Branch1][C][O][C@][Branch1][C][C][C][C][N][Ring1][Branch1] |
CCCc1nnc(N2C[C@@H]3C[C@H](C2)[C@@H]3O)s1 | 2,244,307,248 | [C][C][C][C][=N][N][=C][Branch1][#C][N][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C@@H1][Ring1][Branch1][O][S][Ring1][=N] |
C[C@@]1(C(=O)OC[C@H]2C[C@@H](F)C2)CCC[C@H]1N | 1,904,990,083 | [C][C@@][Branch1][S][C][=Branch1][C][=O][O][C][C@H1][C][C@@H1][Branch1][C][F][C][Ring1][Branch1][C][C][C][C@H1][Ring1][=C][N] |
O=C(c1ccc(F)cc1F)N1CCC(C(=O)N2CCC[C@H]2CCC2CCCCC2)CC1 | 488,316,145 | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] |
CC1(CNCC[C@@H]2COCC[C@H]2N)CCCC1 | 1,941,537,597 | [C][C][Branch1][=C][C][N][C][C][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][N][C][C][C][C][Ring1][S] |
CS[C@H](C)[C@H](N)CN1C[C@H](C)C[C@@H]1C | 1,906,670,997 | [C][S][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C][N][C][C@H1][Branch1][C][C][C][C@@H1][Ring1][=Branch1][C] |
CC(C)N1CCN(c2nnc(Cc3ccccn3)n2C[C@@H](C)CN2CCOCC2)CC1 | 1,723,879,614 | [C][C][Branch1][C][C][N][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][N][C][C@@H1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][N] |
Fc1ccccc1[C@@H](NCc1noc2c1CCCC2)C1CCCC1 | 181,493,716 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][S][N][C][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] |
CC[C@@H]1CN[C@]2(C[C@H]3CNC[C@]3(C)C2)OC1 | 1,981,550,763 | [C][C][C@@H1][C][N][C@][Branch1][#C][C][C@H1][C][N][C][C@][Ring1][Branch1][Branch1][C][C][C][Ring1][=Branch2][O][C][Ring1][=C] |
C[C@H](N)c1ccc(NC(=O)[C@H]2CCCO2)nc1 | 2,248,223,573 | [C][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][N][=C][Ring1][=C] |
CCN(CC1CCOCC1)C[C@H](C)C(=O)OC | 1,969,224,393 | [C][C][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C] |
CCSC1CN(C[C@H](N)C2C[C@H]3C[C@@H]3C2)C1 | 1,981,262,174 | [C][C][S][C][C][N][Branch1][S][C][C@H1][Branch1][C][N][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][=N] |
CCOCc1nnc(N(C)[C@H]2C[C@@H](OCC)C2(C)C)n1CC(=O)N(C)C1CCCCC1 | 1,314,296,465 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][C@H1][C][C@@H1][Branch1][Ring2][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][N][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
CC[C@H](Nc1cnn(CC)c1Cl)C1CNC1 | 2,212,650,616 | [C][C][C@H1][Branch1][=C][N][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][Cl][C][C][N][C][Ring1][Ring2] |
Cc1ccc(C)c([C@H](O)[C@@H]2CCCC[C@H]2CNC(=O)OC(C)(C)C)c1 | 695,489,732 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][C@H1][Branch1][C][O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2] |
CC(C)[C@@H]1C[C@@H]1COC(=O)C[C@@H]1COCCN1C(=O)OC(C)(C)C | 802,775,746 | [C][C][Branch1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN(C(=O)CCc1ccsc1)[C@@H]1CCN(CCOCC2CC2)C1 | 1,567,914,886 | [C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C@@H1][C][C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][Ring1][N] |
CCN[C@@](C)(COCC1(OC)CCC1)C(=O)O | 2,247,371,886 | [C][C][N][C@@][Branch1][C][C][Branch1][=C][C][O][C][C][Branch1][Ring1][O][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
COc1cccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H]2CCOC2)c1 | 684,585,706 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][O][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] |
CN=c1[nH]c(CN(CC(C)C)OC)cs1 | 1,928,627,465 | [C][N][=C][NH1][C][Branch1][=N][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][O][C][=C][S][Ring1][=N] |
CN(C[C@@H]1[C@H]2CC[C@H]21)C(=O)[C@@H]1CCCCNC1 | 2,009,209,222 | [C][N][Branch1][O][C][C@@H1][C@H1][C][C][C@H1][Ring1][Ring2][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][C][Ring1][#Branch1] |
CCN(C[C@@H]1CC[C@@H](CN)C1)C[C@H]1CCCO1 | 2,010,843,697 | [C][C][N][Branch1][=N][C][C@@H1][C][C][C@@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1][C][C@H1][C][C][C][O][Ring1][Branch1] |
C=C[C@](C)(O)CC(=O)NCC[C@H](C)Nc1nccnc1-c1nn[nH]n1 | 1,588,504,037 | [C][=C][C@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][C][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1] |
CCC[C@H](OC)C(=O)N(C)CCN(C)C(=O)c1cc[nH]c1C1CCC1 | 1,391,879,778 | [C][C][C][C@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][C][Ring1][Ring2] |
COc1cccc(CCCN[C@H]2C[C@H](NC(=O)[C@H](C)SC)C2)c1 | 1,490,871,956 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][C][N][C@H1][C][C@H1][Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][S][C][C][Ring1][O][=C][Ring2][Ring1][Branch1] |
N[C@@H](CN1CCC(F)(F)C1=O)c1c(Cl)ccc(F)c1Cl | 2,182,465,338 | [N][C@@H1][Branch1][S][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][=O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl] |
COC(=O)[C@H]1CS[C@@H](CC(C)C)N1 | 139,696,664 | [C][O][C][=Branch1][C][=O][C@H1][C][S][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][Ring1][=Branch2] |
CC(C)[C@](C)(NC[C@H]1C[C@H](F)C1)C(N)=O | 1,932,694,583 | [C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][N][N][C][C@H1][C][C@H1][Branch1][C][F][C][Ring1][Branch1][C][Branch1][C][N][=O] |
CC(C)n1cnc(C(=O)N2CCCCC[C@H](NCC#N)C2)c1 | 1,088,352,461 | [C][C][Branch1][C][C][N][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C@H1][Branch1][Branch1][N][C][C][#N][C][Ring1][N][=C][Ring2][Ring1][Ring1] |
Cn1ncc([C@]2(N)CC[C@H]3C[C@@H]32)c1C(F)F | 714,749,455 | [C][N][N][=C][C][Branch1][=C][C@][Branch1][C][N][C][C][C@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][=C][Ring1][N][C][Branch1][C][F][F] |
C[C@@H]1CC[C@H](N(C)C(=O)[C@H]2CNC[C@@H]2C)C1 | 1,938,493,990 | [C][C@@H1][C][C][C@H1][Branch1][P][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][N][C][C@@H1][Ring1][Branch1][C][C][Ring1][#C] |
CCOC(=O)C1(CC(=O)NCC2([C@H]3CCCCO3)CCC2)CCC1 | 601,853,315 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][C][Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring1] |
C[C@H]1CCC[C@@H](CNC(=O)C(=O)Nc2cccc3ccccc23)O1 | 658,628,949 | [C][C@H1][C][C][C][C@@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring2][Ring1][#Branch1] |
NS(=O)(=O)[C@@H]1CCCN([C@@H](C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)C1 | 544,397,806 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring2][C][C@@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2] |
CN[C@H](CCCCF)[C@]1(O)CN(C(=O)OC(C)(C)C)C12CCC2 | 1,988,290,073 | [C][N][C@H1][Branch1][=Branch1][C][C][C][C][F][C@][Branch1][C][O][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C][C][Ring1][Ring2] |
CC(F)(F)CCOC[C@H](N)C[C@H]1CCCO1 | 1,926,654,748 | [C][C][Branch1][C][F][Branch1][C][F][C][C][O][C][C@H1][Branch1][C][N][C][C@H1][C][C][C][O][Ring1][Branch1] |
NCCN(CC(=O)N1C[C@@H](CO)[C@@H](O)C1)Cc1ccccc1 | 1,932,536,281 | [N][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cc([C@@H](O)C[C@@H]2CC(F)(F)CN2C(=O)OC(C)(C)C)ncn1 | 2,025,786,465 | [C][C][=C][C][Branch2][Ring1][S][C@@H1][Branch1][C][O][C][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][C][=N][Ring2][Ring1][#Branch1] |
C[C@H](CCOCc1ccccc1)Nc1nn[nH]n1 | 693,757,723 | [C][C@H1][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][N][=N][NH1][N][=Ring1][Branch1] |
CC1=C(C(=O)O)CCO1 | 39,319,938 | [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][O][Ring1][Branch2] |
Cc1cc(S(=O)(=O)F)ccc1C(=O)N1C[C@H](C)O[C@]2(CCOC2)C1 | 1,338,911,248 | [C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][F][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][O] |
Cc1ccn(C)c1C(=O)N(C)CCN(C)C(=O)C[C@@H]1CC=CCC1 | 1,689,075,554 | [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][C][=Branch1][C][=O][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1] |
CCC=C(C)C(=O)N[C@H]1CCC[C@H](O)C1 | 1,911,731,353 | [C][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1] |
C[C@@H]1CN(CC(=O)NCC#N)C[C@H]1NC(=O)c1ccc(C2CC2)cn1 | 1,210,689,496 | [C][C@@H1][C][N][Branch1][#Branch2][C][C][=Branch1][C][=O][N][C][C][#N][C][C@H1][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring1][=Branch2] |
CC(C)(C(=O)O)n1cc(Nc2nccc(C#N)c2[N+](=O)[O-])cn1 | 1,588,619,922 | [C][C][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N+1][=Branch1][C][=O][O-1][C][=N][Ring1][P] |
COCCn1ncc(Br)c1[C@@H](N)[C@@]12CC[C@@H](C[C@@H]1NC(=O)OC(C)(C)C)C2 | 2,160,973,218 | [C][O][C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C@@H1][Branch1][C][N][C@@][C][C][C@@H1][Branch2][Ring1][Ring1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
CCCN(CCC)c1nnc([C@H]2CCCOC2)n1Cc1cccc(N2CCOCC2)n1 | 1,772,876,130 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=N][N][=C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N] |
CCN(Cc1ccccc1C#N)C(=O)[C@H]1C[C@H]1N | 50,463,261 | [C][C][N][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][N] |
CC(C)(CCl)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1ccc(F)nc1 | 1,794,290,292 | [C][C][Branch1][C][C][Branch1][Ring1][C][Cl][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1] |
COc1cc([C@]2(O)CCNC[C@@H]2C)cnc1C | 2,251,628,230 | [C][O][C][=C][C][Branch1][=N][C@][Branch1][C][O][C][C][N][C][C@@H1][Ring1][#Branch1][C][=C][N][=C][Ring1][=C][C] |
C[C@H](CN1CCN(c2ccccc2)CC1)NC(=O)[C@H]1CC(c2cccc(Cl)c2F)=NO1 | 1,126,363,878 | [C][C@H1][Branch2][Ring1][Ring2][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][=Branch1][C][=O][C@H1][C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][F][=N][O][Ring1][=N] |
CCOCCCN1CC(CNC(=O)c2ccc(C)c(Cl)c2F)C1 | 1,692,321,014 | [C][C][O][C][C][C][N][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][F][C][Ring1][P] |
CN(C)CCN(C[C@H]1CCCO1)C(=O)C(=O)N[C@@H]1CC[C@H](C#N)C1 | 1,118,179,822 | [C][N][Branch1][C][C][C][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][Branch1][Ring1][C][#N][C][Ring1][#Branch1] |
CO[C@H](C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(Cc1ccco1)C[C@@H]1CCCO1 | 1,697,123,047 | [C][O][C@H1][Branch1][C][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][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1] |