smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H](Nc1cnnc(F)c1)C1CCNCC1 | 1,903,612,559 | [C][C@@H1][Branch1][=N][N][C][=C][N][=N][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][N][C][C][Ring1][=Branch1] |
CN[C@@H](CC[C@@H]1C[C@H]1C)c1cc(Br)cc(OC2CC2)c1 | 2,362,791,357 | [C][N][C@@H1][Branch1][=Branch2][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][=C][C][Branch1][C][Br][=C][C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][=C][Ring1][O] |
CCN[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccsc1 | 406,615,792 | [C][C][N][C@@H1][Branch2][Ring1][O][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1] |
C[C@]1([C@H](N)C[S@](=O)C2CC2)CC1(F)F | 1,902,728,272 | [C][C@][Branch1][#C][C@H1][Branch1][C][N][C][S@][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][Branch1][C][F][F] |
C[C@H](Oc1cccnc1)C1CCNCC1 | 259,474,805 | [C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][N][C][C][Ring1][=Branch1] |
COc1ccccc1[C@H](C)CC(=O)N1CCC[C@H](C(=O)NC(C)C)C1 | 620,412,824 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][N] |
CC(C)(C)OC(=O)N1CCN(C(C)(C)[C@@H](O)C2CCCC2)CC1 | 696,286,243 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][S] |
Clc1cccc(-c2nnc(CN3CCC(c4nc5cc(Cl)ccc5o4)CC3)o2)c1 | 533,351,461 | [Cl][C][=C][C][=C][C][Branch2][Ring2][#Branch1][C][=N][N][=C][Branch2][Ring1][N][C][N][C][C][C][Branch1][P][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][C][Ring1][S][O][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N] |
CC[C@H](N)[C@H](C)N1CCC[C@](O)(CC)C1 | 1,927,924,092 | [C][C][C@H1][Branch1][C][N][C@H1][Branch1][C][C][N][C][C][C][C@][Branch1][C][O][Branch1][Ring1][C][C][C][Ring1][=Branch2] |
CC(C)C[C@@H](C)CN1[C@H]2CCC[C@H]1CN(C(=O)c1cncnc1)C2 | 1,368,049,713 | [C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][N][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][S] |
C[C@@H]1C[C@H](F)CN1C(=O)[C@@H]1CCC[C@H](N)C1 | 1,894,354,818 | [C][C@@H1][C][C@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][C][N][C][Ring1][#Branch1] |
C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@]2(C1)CN(C(=O)C1(COC)CC1)CCO2 | 1,781,292,258 | [C][=C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][Ring2][C][O][C][C][C][Ring1][=Branch1][C][C][O][Ring1][#C] |
C[C@@H](C(=O)N1CC[C@@]2(CN(C(=O)C(=O)Nc3cccnc3)CCO2)C1)c1cccs1 | 1,784,376,673 | [C][C@@H1][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][Ring1][P][C][Ring2][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] |
CN[C@H](c1c(C)nnn1C)[C@@]1(C)CCCCO1 | 1,945,849,465 | [C][N][C@H1][Branch1][N][C][=C][Branch1][C][C][N][=N][N][Ring1][=Branch1][C][C@@][Branch1][C][C][C][C][C][C][O][Ring1][#Branch1] |
Cc1ncc(CNC(=O)Nc2cc(Br)ccn2)s1 | 346,712,063 | [C][C][=N][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][=N][Ring1][#Branch1][S][Ring1][P] |
Cc1oncc1CNC(=O)[C@@H]1C[C@H](NC(=O)OC(C)(C)C)C1(C)C | 1,434,391,572 | [C][C][O][N][=C][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][Branch1][C][C][C] |
Cc1c(C(=O)NC[C@H]2C[C@@H](NC(=O)c3c[nH]c(C#N)c3)C2)nnn1C | 978,686,183 | [C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][Ring1][=C][N][=N][N][Ring2][Ring1][#Branch1][C] |
CN(C)C[C@H](O)CN1CCC[C@H]2CCC[C@H]21 | 309,400,915 | [C][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch2] |
COC[C@H]1C[C@@H]1CS(=O)(=O)C(C)(C)[C@H](NC=O)C(=O)O | 2,195,275,336 | [C][O][C][C@H1][C][C@@H1][Ring1][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][Ring2][N][C][=O][C][=Branch1][C][=O][O] |
CSc1ccc([C@]2(C)NC(=O)[C@@H](C)N2)cc1 | 309,890,085 | [C][S][C][=C][C][=C][Branch1][P][C@][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][Ring1][Branch2][C][=C][Ring1][=C] |
CCN1CCC(CN[C@H]2C[C@@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)CC1 | 1,950,079,774 | [C][C][N][C][C][C][Branch2][Ring1][=N][C][N][C@H1][C][C@@H1][C][C@H1][Ring1][Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][=Branch1] |
Cc1ccccc1Nc1cnc(N)cc1C(N)=O | 302,406,047 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O] |
c1ccc(CN2C[C@H]3CN([C@@H]4CCN[C@@H]5CC[C@H]54)CC[C@H]3C2)cc1 | 1,907,775,393 | [C][=C][C][=C][Branch2][Ring1][=N][C][N][C][C@H1][C][N][Branch1][=N][C@@H1][C][C][N][C@@H1][C][C][C@H1][Ring1][Ring2][Ring1][Branch2][C][C][C@H1][Ring1][=C][C][Ring1][P][C][=C][Ring2][Ring1][Branch2] |
C#CCN(C(=O)c1cnn(C)c1N)C1CCN(CC(C)C)CC1 | 1,754,635,565 | [C][#C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2] |
CCn1ncc(Br)c1C(=O)N1C[C@@H]2[C@@H](CCl)C[C@H]2C1 | 2,117,681,763 | [C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C@@H1][Branch1][Ring1][C][Cl][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2] |
CO[C@H](CCNC(=O)OC(C)(C)C)C(=O)c1ccc2c(cnn2C)c1 | 2,057,847,497 | [C][O][C@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][Ring1][#Branch2] |
COc1ccccc1C[C@H](CNC(=O)CC(C)(C)C#N)C(=O)O | 1,599,707,768 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][#N][C][=Branch1][C][=O][O] |
CC[C@@H]1C[C@H]1CC(=O)[C@H](O)[C@@H]1CCOC1 | 1,929,135,736 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][C][C][O][C][Ring1][Branch1] |
O=C(NCCN1C(=O)NC2(CCCC2)C1=O)NCc1ccccc1CN1CCC[C@@H]1CO | 483,234,380 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][O] |
N[C@H](c1ccc(C2CC2)s1)[C@@H](O)c1cc(Cl)cc(Cl)c1 | 2,148,097,510 | [N][C@H1][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] |
CCN(CCCNC(=O)c1ccccc1O)C(=O)[C@H](C)C(C)(F)F | 1,720,588,292 | [C][C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F] |
Cc1ncc(N[C@@]2(C(=O)O)CO[C@H](C3CC3)C2)cc1Br | 2,375,118,850 | [C][C][=N][C][=C][Branch2][Ring1][#Branch1][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][O][C][=C][Ring2][Ring1][C][Br] |
CCOC(=O)c1ccccc1NC(=O)CC(=O)Nc1ccccc1F | 244,546,662 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CC(C)(C)OC(=O)N1CC(NC(=O)C(=O)NCc2ccc(OCC(F)(F)F)cc2)C1 | 786,306,089 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N][C][Ring2][Ring1][#Branch1] |
CC(C)=CC(=O)N1CCCC[C@H]1[C@H](C)NC(=O)CCN1CCCCC1 | 1,737,228,245 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][C][C][C][C][Ring1][=Branch1] |
C#CCNC(=O)CC(=O)N1C[C@@H](CNc2cc(C)ncn2)C[C@@H]1C | 1,114,687,287 | [C][#C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=C][C][N][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][C][C@@H1][Ring1][=C][C] |
CCCCNC(=O)c1c(NC(=O)c2ccc(CF)cc2)nc(C)n1C | 857,610,870 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][F][C][=C][Ring1][Branch2][N][=C][Branch1][C][C][N][Ring1][P][C] |
CCn1ncc(CN(C)CCNC(=O)[C@]2(C)CCC(=O)N2)n1 | 1,480,909,666 | [C][C][N][N][=C][C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] |
CC[C@H](Cn1c(C)nc2c1CNCC2)N(C)C | 388,984,666 | [C][C][C@H1][Branch2][Ring1][C][C][N][C][Branch1][C][C][=N][C][=C][Ring1][=Branch1][C][N][C][C][Ring1][=Branch1][N][Branch1][C][C][C] |
CCN1CC[C@H](N[C@H](C)C(=O)Nc2sccc2C(N)=O)[C@@H]1c1cc(F)c(F)c(F)c1 | 801,955,636 | [C][C][N][C][C][C@H1][Branch2][Ring1][#Branch1][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][N][=O][C@@H1][Ring2][Ring1][Ring1][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2] |
CC[C@@H](CNC(=O)c1ccc(C)c(C)n1)N[C@H](C)c1cnc(C)cn1 | 1,481,833,611 | [C][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=N][Ring1][Branch2][N][C@H1][Branch1][C][C][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1] |
CC(C)(C)OC(=O)NCCC1(C(=O)NCCCn2cc(Br)cn2)CCC1 | 2,124,501,579 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][C][C][C][Ring1][S] |
C[C@H](/N=C(/O)N1CCS(=O)(=O)CC1)C(=O)Nc1ccccc1 | 330,921,234 | [C][C@H1][Branch2][Ring1][Ring2][/N][=C][Branch1][C][/O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@@H](CN)[C@H](OCCC(=O)O)C1=CCCO1 | 2,252,003,068 | [C][C][C@@H1][Branch1][Ring1][C][N][C@H1][Branch1][=Branch2][O][C][C][C][=Branch1][C][=O][O][C][=C][C][C][O][Ring1][Branch1] |
Cc1nn(C)c(C)c1-c1ccnc(N(C)Cc2cnn(C(C)C)c2)n1 | 48,159,148 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][=N][Ring1][P] |
Cc1coc(C)c1C(=O)N1CCCC[C@H]1CCNC[C@H]1CCOC1 | 1,667,253,558 | [C][C][=C][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][N][C][C@H1][C][C][O][C][Ring1][Branch1] |
CC(C)[C@]1(O)CCN(CC(F)(F)F)C1 | 1,930,884,369 | [C][C][Branch1][C][C][C@][Branch1][C][O][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O] |
O=C(NCC1CN(C(=O)C#CC2CC2)C1)c1ccc(F)c(F)c1 | 1,002,515,713 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][Ring1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] |
C=C(C)CCC(=O)N1CCC[C@@](CO)(Nc2ncc(F)cn2)C1 | 1,112,229,705 | [C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][Ring1][C][O][Branch1][=N][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Ring1][S] |
CC(C)n1cc(C(=O)NCC2(NC(=O)C(C)(C)C)CCCC2)cn1 | 1,399,442,799 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][N][C][=N][Ring2][Ring1][Branch1] |
C[C@@H]1CCC[C@H](COC[C@@H]2CNCC23CC3)O1 | 2,214,322,082 | [C][C@@H1][C][C][C][C@H1][Branch1][#C][C][O][C][C@@H1][C][N][C][C][Ring1][Branch1][C][C][Ring1][Ring1][O][Ring1][S] |
COCC(=O)[C@]1(O)C[C@@H](C)CC(C)(C)C1 | 1,929,114,891 | [C][O][C][C][=Branch1][C][=O][C@][Branch1][C][O][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2] |
Cc1ccc(C(=O)NC[C@@H](CC(C)C)NC(=O)[C@H](C)C(C)C)c(O)n1 | 1,457,489,157 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][Ring2][Ring1][Branch2] |
CCOc1cccc(OCCCNN)c1 | 57,496,290 | [C][C][O][C][=C][C][=C][C][Branch1][#Branch1][O][C][C][C][N][N][=C][Ring1][N] |
CNC(=O)[C@@H]1[C@H](C)CCN1C[C@@H]1C[C@@H]2C[C@@H]2C1 | 2,000,957,354 | [C][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][C][C][C][C][N][Ring1][=Branch1][C][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
C#CCN[C@@H]1CC[C@@H]2CN(C(=O)c3cnn4ccc(C)nc34)C[C@H]21 | 1,026,402,445 | [C][#C][C][N][C@@H1][C][C][C@@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][Branch1][C][C][=N][C][=Ring1][#Branch2][Ring1][#Branch1][C][C@H1][Ring1][P][Ring2][Ring1][Ring2] |
CCOC(=O)c1ccc(C(=O)N[C@@H]2CCOc3cc(F)ccc32)cn1 | 1,851,744,325 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=N][Ring2][Ring1][Ring2] |
O=C(O)c1cc(NS(=O)(=O)CC2(F)CC2)cc(Cl)c1Cl | 905,988,776 | [O][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][F][C][C][Ring1][Ring2][=C][C][Branch1][C][Cl][=C][Ring1][S][Cl] |
C#CCSCC(=O)NS(=O)(=O)Cc1ccc(F)cc1 | 892,415,657 | [C][#C][C][S][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
C#CCCN1CCN(CC(=O)NC(=O)NCc2ccccc2)CC1 | 127,264,899 | [C][#C][C][C][N][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] |
CCc1ncccc1C(=O)N1CCO[C@@]2(CCN(C(=O)c3nn[nH]c3C(F)(F)F)C2)C1 | 1,780,359,925 | [C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][=N][NH1][C][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][S][C][Ring2][Ring1][Branch1] |
O=S(=O)(N[C@@H]1CN(Cc2ccccc2)C2(CCCCCC2)C1)C1CC2(C1)OCCO2 | 2,295,329,888 | [O][=S][=Branch1][C][=O][Branch2][Ring1][#C][N][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][O][C][C][O][Ring1][=Branch1] |
C[C@H](CC1CC1)C(=O)[C@@H](O)[C@@H]1CCCCO1 | 1,899,399,530 | [C][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][C][C][C][C][O][Ring1][=Branch1] |
CCN(Cc1cccc(C)n1)C[C@@]1(N)CCOC1 | 94,918,186 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][C@@][Branch1][C][N][C][C][O][C][Ring1][=Branch1] |
C=CCNC(=O)CS(=O)(=O)c1ccccn1 | 170,617,119 | [C][=C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] |
COc1ccc(CN(C(=O)C[C@]2(C)CCS(=O)(=O)N2)[C@H]2CCCC[C@@H]2C)cc1OC | 1,583,638,172 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C@][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][Branch2][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=C][Ring2][Ring1][#Branch2][O][C] |
O=C(Nc1cc(-n2cnnn2)ccc1F)C(=O)NC1CCN(CCc2ccccc2)CC1 | 537,080,187 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][F][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] |
NC[C@H]1CC2(CC2)CN1c1ccn2nncc2c1 | 2,066,153,363 | [N][C][C@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][N][Ring1][#Branch1][C][C][=C][N][N][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
Cn1c(=O)c2sccc2n2c(CN3CCO[C@H](C#N)C3)nnc12 | 155,560,554 | [C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][Branch1][=C][C][N][C][C][O][C@H1][Branch1][Ring1][C][#N][C][Ring1][Branch2][=N][N][=C][Ring2][Ring1][=Branch1][Ring1][=C] |
CO[C@@H]1CC[C@@H]1CCN(C)C(=O)CCC(C)=O | 2,013,814,684 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=O] |
CO[C@H](C(=O)NCCS(=O)(=O)NC[C@@H]1CCCCO1)c1ccccc1Br | 1,360,360,285 | [C][O][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
COC[C@@H]1CCO[C@@H]1c1nnc(N(C)CCc2cccs2)n1CCN1CCC[C@@H](C)C1 | 1,620,089,776 | [C][O][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=N][N][=C][Branch1][=C][N][Branch1][C][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][=C][C][C][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1] |
Fc1cnc(N[C@@H]2COC3(CCOCC3)C2)c(Br)c1 | 2,132,078,579 | [F][C][=C][N][=C][Branch2][Ring1][C][N][C@@H1][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][C][Br][=C][Ring2][Ring1][C] |
O=C(CC1(C(F)(F)F)CC1)N[C@@H]1CCN(c2ccc(F)cc2)C1=O | 412,726,711 | [O][=C][Branch1][P][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch1][N][C@@H1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][=O] |
CN[C@@H]1CC[C@H]1CS(=O)(=O)N(C)[C@@H]1CCN(C)C(=O)C1 | 2,188,489,558 | [C][N][C@@H1][C][C][C@H1][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2] |
Cc1ccc(-c2cc(C(=O)NNC(=O)NC[C@@H]3CCC[C@H](C)[C@H]3C)n[nH]2)cc1 | 797,542,628 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][C][C][C@H1][Ring1][#Branch1][C][=N][NH1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O] |
C[C@@H](CC(=O)N[C@@H]1CCCCCN(C(=O)C(F)F)C1)C(F)(F)F | 1,414,288,154 | [C][C@@H1][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][F][F][C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F] |
Cn1cncc1[C@@H]1C[C@H]1C(=O)N=[S@](C)(=O)c1ccc(Cl)cc1 | 1,420,575,059 | [C][N][C][=N][C][=C][Ring1][Branch1][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][=S@][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCN(c2nnc([C@H]3CCOC3)n2Cc2ccco2)C1 | 1,611,656,158 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][N][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring2][Ring1][Branch1] |
Cc1ccc(C(=O)N[C@H]2CCC[C@H]2CNCCOCC(F)F)cc1 | 1,272,331,127 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][O][C][C][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch1] |
CCN(CC)C[C@@H](C)C(=O)NC[C@@]12CCCO[C@@H]1CCN(C(=O)COc1cccnn1)C2 | 1,781,508,232 | [C][C][N][Branch1][Ring1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring2][Ring1][Ring2] |
CC(C)SC[C@H](C[C@H]1C[C@H]1CF)NN | 1,888,816,723 | [C][C][Branch1][C][C][S][C][C@H1][Branch1][=Branch2][C][C@H1][C][C@H1][Ring1][Ring1][C][F][N][N] |
COc1cccc(-c2nc(C(=O)N[C@@H](C)c3c(C)noc3C)no2)c1 | 675,465,608 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][O][Ring1][P][=C][Ring2][Ring1][#Branch1] |
Cn1nncc1C(=O)N1CC[C@@H](CNC(=O)Cc2cc(F)ccc2[N+](=O)[O-])[C@H]1c1cccnc1 | 1,814,176,070 | [C][N][N][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC(C)[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)NCC1CCN(S(C)(=O)=O)CC1 | 558,726,659 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] |
C[C@H](C(=O)O)[C@H](C)N1CCC[C@@]2(CCOC2)C1 | 2,004,283,675 | [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][N][C][C][C][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2] |
COC(=O)[C@H]1C[C@@H](O)CN(S(=O)(=O)c2ccc(F)cc2C#N)C1 | 592,112,374 | [C][O][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][O][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#N][C][Ring2][Ring1][Ring1] |
C/C=C\[C@@H](O)C(=O)NCC1(SC)CCC1 | 907,833,118 | [C][/C][=C][\C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][S][C][C][C][C][Ring1][=Branch1] |
Cc1cncc(N2[C@H]3CC[C@@H]2C[C@H](N)C3)n1 | 1,985,843,860 | [C][C][=C][N][=C][C][Branch1][S][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch1][C][N][C][Ring1][Branch2][=N][Ring1][#C] |
C#CCOCCC(=O)N1CC[C@H]([C@H](C)NC(=O)Cn2ccc(C)n2)C1 | 1,050,737,257 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][Ring1][P] |
O=C(c1cc(F)ccc1F)N1CCCN(C(=O)C2(C3CC3)CC2)CC1 | 941,354,588 | [O][=C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1][C][C][Ring1][#C] |
CCN[C@H](C1CC1)[C@@H](O)[C@@H]1[C@H]2CCC[C@H]21 | 1,960,609,448 | [C][C][N][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
C[C@H](N)Cc1sc(N(C)[C@H]2COCCC2(F)F)nc1Cl | 2,168,216,342 | [C][C@H1][Branch1][C][N][C][C][S][C][Branch1][P][N][Branch1][C][C][C@H1][C][O][C][C][C][Ring1][=Branch1][Branch1][C][F][F][=N][C][=Ring1][#C][Cl] |
CNC[C@@H]1SCCN(CCOC)[C@@H]1c1sc(Cl)cc1I | 2,366,656,749 | [C][N][C][C@@H1][S][C][C][N][Branch1][Branch1][C][C][O][C][C@@H1][Ring1][#Branch2][C][S][C][Branch1][C][Cl][=C][C][=Ring1][=Branch1][I] |
Cc1ccc(C(=O)NC[C@H]2C[C@@H](NC(=O)C3(CCF)CC3)C2)cc1 | 1,384,558,824 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] |
Cc1cc(C(=O)O)c(C)n1C[C@](C)(O)C(F)F | 2,015,394,613 | [C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][C][N][Ring1][=Branch2][C][C@][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][F] |
C[C@H]1[C@@H](C)[C@@H]1C(=O)N1CC(C)(C)C[C@H](N)[C@H]1C | 1,998,447,462 | [C][C@H1][C@@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C@H1][Ring1][=Branch2][C] |
NN[C@@H](c1cccc(Br)c1F)[C@@H]1CSCCS1 | 236,201,408 | [N][N][C@@H1][Branch1][=N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][F][C@@H1][C][S][C][C][S][Ring1][=Branch1] |
CCOC1(C)CN(C[C@H]2CCNCC2(F)F)C1 | 1,942,579,122 | [C][C][O][C][Branch1][C][C][C][N][Branch1][=C][C][C@H1][C][C][N][C][C][Ring1][=Branch1][Branch1][C][F][F][C][Ring1][=C] |
CCCNC(=O)CCn1c([C@H]2CCCOC2)nnc1N1CCc2ccc(OCC)cc2C1 | 1,294,861,888 | [C][C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][=Branch2][C@H1][C][C][C][O][C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][Ring1][=N] |