smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC1=CCCN(c2nnc(-c3sc(-c4ccccc4)nc3C)n2C[C@@H]2CCCCO2)C1 | 461,844,369 | [C][C][=C][C][C][N][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch2][Ring1][Ring1][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][N][Ring1][P][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][Ring2][Ring1][=C] |
C[C@H](C(=O)NCCCN(C)Cc1ccc(F)c(F)c1)[C@H]1CCCO1 | 1,316,847,435 | [C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][C][C][C][O][Ring1][Branch1] |
CN(c1cncc(C#N)n1)[C@@H]1CCN(C(=O)c2nc3ncccn3n2)C1 | 1,056,951,432 | [C][N][Branch1][=N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][Ring1][S] |
C#CCCCCC(=O)NC[C@@H](C)N(CC)CC(=O)N(C)C(C)C | 1,152,867,217 | [C][#C][C][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C] |
CCCc1nc(C(=O)[C@@H](O)c2ccc(C)o2)c(Br)[nH]1 | 2,090,848,729 | [C][C][C][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Branch1][C][Br][NH1][Ring1][S] |
COCCSC[C@@](N)(CC1CCC1)C(=O)O | 1,901,882,704 | [C][O][C][C][S][C][C@@][Branch1][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][O] |
CCC[C@H](C)NC(=O)[C@@H]1CCCN(C(=O)N[C@H]2CCN(c3c(C)cc(C)cc3C)C2=O)C1 | 788,945,691 | [C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][Ring1][=C][=O][C][Ring2][Ring1][Branch2] |
CN[C@@H](c1ncsn1)[C@@]1(O)CCCC1(C)C | 1,978,155,495 | [C][N][C@@H1][Branch1][Branch2][C][N][=C][S][N][=Ring1][Branch1][C@@][Branch1][C][O][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C] |
C[C@@H](CS(=O)(=O)N(C)C)OC(=O)c1cnc2n1CCOC2 | 861,145,557 | [C][C@@H1][Branch1][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][O][C][Ring1][=Branch1] |
CO[C@@]1(CN)CCCN([C@@H](C)CC2CC2)C1 | 1,899,427,063 | [C][O][C@@][Branch1][Ring1][C][N][C][C][C][N][Branch1][O][C@@H1][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][Ring1][=C] |
CNCCCNC(=O)[C@H]1CCCC(C)(C)O1 | 2,210,966,429 | [C][N][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2] |
O=C(Nc1ccc(NC(=O)N2CCOCC3(CCCC3)C2)cc1F)c1cccc(Cl)c1 | 681,470,161 | [O][=C][Branch2][Ring2][Branch1][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][F][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
CCOC1(C(=O)NC[C@@H](C)C[C@@H](C)NC)CC1 | 2,001,716,178 | [C][C][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][C][C][Ring1][=C] |
CN(CC(C)(C)F)C(=O)c1c(Cl)cccc1S(=O)(=O)Cl | 2,165,892,265 | [C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][F][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][Cl] |
Cc1c[nH]ccc1=N[C@H]1CNC[C@H](C)C1 | 1,923,162,000 | [C][C][=C][NH1][C][=C][C][Ring1][=Branch1][=N][C@H1][C][N][C][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
CC(C)(C)OC(=O)NC1(CC(=O)c2ncccn2)CCSCC1 | 1,975,800,768 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=C][C][C][=Branch1][C][=O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][S][C][C][Ring1][#C] |
Cc1cc(C(=O)N2CC[C@H](CNC(=O)Cc3ccco3)[C@H](C)C2)co1 | 1,406,217,240 | [C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1][C@H1][Branch1][C][C][C][Ring1][P][=C][O][Ring2][Ring1][Branch2] |
Cc1cnc(CN2CCC(C)(CNC(=O)C3[C@@H]4CCC[C@@H]34)CC2)nc1 | 1,421,262,665 | [C][C][=C][N][=C][Branch2][Ring1][#C][C][N][C][C][C][Branch1][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1][C][C][Ring1][P][N][=C][Ring2][Ring1][Branch2] |
CC(C)(C)OC(=O)N1CCC[C@H](n2cc(C(=O)NCCOCc3ccccc3)nn2)CC1 | 1,294,253,420 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=N][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][=Branch2] |
CC(C)C(=O)N1CC[C@@H]2CC[C@@]21C(=O)O | 1,928,903,176 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C@@][Ring1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O] |
C[C@@H](C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cn(C(C)(C)C)nn3)C[C@@H]21)c1ccccn1 | 1,791,715,603 | [C][C@@H1][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring1][=Branch2][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2][C][=C][C][=C][C][=N][Ring1][=Branch1] |
Cc1cc(C)n(CCN2CCC(C(=N)N)CC2)n1 | 386,713,472 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][C][C][C][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][C][C][Ring1][=Branch2][N][=Ring1][P] |
CCCCOCCOCc1cccc(NC(=O)C(=O)N2CCS(=O)(=O)C[C@@H]2C)c1 | 467,309,142 | [C][C][C][C][O][C][C][O][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] |
CC(C)CC(=O)Nc1ccc(C(=O)N[C@@H]2CCn3ccnc32)cc1F | 833,283,337 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][C][=C][N][=C][Ring1][Branch1][Ring1][Branch2][C][=C][Ring1][P][F] |
O=C(O)[C@@H]1C[C@@H]2CCC[C@H]2N1c1ccncn1 | 2,000,640,049 | [O][=C][Branch1][C][O][C@@H1][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][Ring1][Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1] |
CCOc1cc(C(=O)Nc2ccc(C(=O)C3CCC3)cc2)ccc1OCc1cccnc1 | 490,301,553 | [C][C][O][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C[C@H](C(=O)O)[C@@H](C)NC[C@H](C)CCCO | 384,441,384 | [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][C][C][C][C][C][O] |
CN(C)[C@H]1CCN(C[C@]2(C)CCCOC2)C1 | 1,989,784,835 | [C][N][Branch1][C][C][C@H1][C][C][N][Branch1][=N][C][C@][Branch1][C][C][C][C][C][O][C][Ring1][#Branch1][C][Ring1][=N] |
N#Cc1ccc(CS(=O)(=O)CC(=O)NCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 | 1,587,337,109 | [N][#C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=C] |
CC[C@H]1CCCCCN1Cc1csc(N(C(C)=O)c2ccc(Cl)c(Cl)c2)n1 | 535,204,634 | [C][C][C@H1][C][C][C][C][C][N][Ring1][#Branch1][C][C][=C][S][C][Branch2][Ring1][#Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring1][P] |
C[C@@H](O)CNC[C@H]1C[C@H](NC(=O)c2coc3ccc(Cl)cc23)C1 | 1,425,409,276 | [C][C@@H1][Branch1][C][O][C][N][C][C@H1][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][Ring1][P] |
COC(=O)[C@H](OC(=O)[C@@H]1CC=CCC1)C1CC1 | 180,762,702 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
C[C@H](NC(=O)N[C@@H](C)[C@H](C)NC(=O)OC(C)(C)C)c1cccnc1 | 496,065,720 | [C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
C[C@H](NC(=O)[C@@H](N)C1CC1)C(C)(C)C(F)F | 1,989,857,143 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][F] |
C[C@@H]1CN[C@H](C)[C@](O)(Cc2ccccc2)C1 | 2,211,257,787 | [C][C@@H1][C][N][C@H1][Branch1][C][C][C@][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
CN[C@H](CC(=O)O)Cc1ccc(OC)cc1 | 74,472,253 | [C][N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
COc1cccc(-n2nc(C)c([C@@H]3COCCN3CC(=O)N3CCN(C)CC3)c2C)c1 | 502,301,529 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] |
CC[C@@](C)(NC[C@@](C)(O)C(C)C)C(=O)O | 229,375,015 | [C][C][C@@][Branch1][C][C][Branch1][#C][N][C][C@@][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][O] |
CCN(CCNC(=O)CC1CC(C)(C)C1)C(=O)c1cc(C2CC2)on1 | 1,408,783,717 | [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][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] |
C=CCNC(=O)[C@@H](C)N[C@@H]1CCCN(C(=O)c2cnn(C)c2OC)C1 | 1,210,852,734 | [C][=C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C@@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][O][C][C][Ring1][S] |
CC[C@H](Cn1c(Cc2csc(C)n2)nnc1N(C)OC)N1CCc2ccccc2C1 | 1,305,841,238 | [C][C][C@H1][Branch2][Ring1][N][C][N][C][Branch1][N][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][N][N][Branch1][C][C][O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
C[C@@H](CN(C)Cc1ccccc1)NC(=O)NCCc1ccccc1O | 181,050,301 | [C][C@@H1][Branch1][#C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O] |
CC/C=C(/C)C(=O)N1CC[C@H](N(C)C(=O)c2cc(F)cc(F)c2)C1 | 1,737,008,269 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][P] |
C#CC1CCN(C(=O)C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)CC1 | 1,328,413,031 | [C][#C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] |
CN1CCNC[C@@H]1c1ccnc2c(O)cccc12 | 211,270,761 | [C][N][C][C][N][C][C@@H1][Ring1][=Branch1][C][=C][C][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][O][Ring1][#Branch1] |
CC[C@@H](C)[C@@H](C(=O)CC1CCC=CCC1)N(C)C(=O)OC(C)(C)C | 2,006,419,125 | [C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][C][=C][C][C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC[C@@H](C[C@@H](C)CO)NC(=O)c1cc(F)c(Br)cc1N | 1,446,087,312 | [C][C][C@@H1][Branch1][Branch2][C][C@@H1][Branch1][C][C][C][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][=C][Ring1][Branch2][N] |
CC[C@H]1CCOCCN1C(C)(C)CO | 1,913,411,793 | [C][C][C@H1][C][C][O][C][C][N][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][O] |
O=C(O)c1csc(CCNCc2ncc(C(F)(F)F)s2)n1 | 864,523,980 | [O][=C][Branch1][C][O][C][=C][S][C][Branch2][Ring1][=Branch1][C][C][N][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][=N][Ring2][Ring1][C] |
Cc1cncc(=N[C@@H](CC(=O)O)C2CCC2)[nH]1 | 2,011,507,256 | [C][C][=C][N][=C][C][=Branch1][P][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring2][NH1][Ring1][S] |
Cc1nc2n(c1N[C@]13CCC[C@@H]1NCC3)CCC2 | 2,044,148,245 | [C][C][N][=C][N][Branch1][P][C][=Ring1][Branch1][N][C@][C][C][C][C@@H1][Ring1][Branch1][N][C][C][Ring1][Branch2][C][C][C][Ring1][#C] |
CCC(CC)[C@@H](C)C(=O)N[C@@H]1CN(Cc2ccn(C)n2)CC1(C)C | 1,485,568,978 | [C][C][C][Branch1][Ring1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][C][Ring1][N][Branch1][C][C][C] |
Cn1nncc1C(=O)NC[C@@H](CO)NC(=O)C1CCC=CCC1 | 1,738,877,960 | [C][N][N][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][C][C][=C][C][C][Ring1][#Branch1] |
CCNCCN(CC)[C@H]1CCN2CCC[C@@H]12 | 1,937,755,702 | [C][C][N][C][C][N][Branch1][Ring1][C][C][C@H1][C][C][N][C][C][C][C@@H1][Ring1][Branch2][Ring1][Branch1] |
COC(=O)c1ccc(CCNC(=O)c2cc3c(c(S(N)(=O)=O)c2)CCC3)c(OC)c1 | 1,117,734,904 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C][C][C][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2] |
C[C@]1([C@H](O)C[C@@H]2CC[C@@H]3C[C@H]23)COC[C@@H]1N | 1,896,658,741 | [C][C@][Branch1][S][C@H1][Branch1][C][O][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][C][O][C][C@@H1][Ring1][=C][N] |
CC(C)[C@H](C(=O)c1nccn2ccnc12)N(C)C(=O)OC(C)(C)C | 2,212,897,567 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COCCCC[C@@]1(N)CC(=O)N2CCCC[C@H]21 | 1,948,974,916 | [C][O][C][C][C][C][C@@][Branch1][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][O] |
Cc1cnnc(N2CC[C@@H]3[C@@H](O)C[C@H]32)c1C | 1,900,205,783 | [C][C][=C][N][=N][C][Branch1][#C][N][C][C][C@@H1][C@@H1][Branch1][C][O][C][C@H1][Ring1][Branch1][Ring1][Branch2][=C][Ring1][=C][C] |
CCO/C=C\C(=O)OCC(=O)c1cccn1C | 840,586,042 | [C][C][O][/C][=C][\C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C] |
CC[C@@H](CN)CN(C)C1CC2(CC(OC)C2)C1 | 2,249,703,233 | [C][C][C@@H1][Branch1][Ring1][C][N][C][N][Branch1][C][C][C][C][C][Branch1][#Branch2][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch1][C][Ring1][=Branch2] |
CCc1nnc(N2CCC([C@@H]3CCCO3)CC2)n1CCOC(C)C | 1,390,954,127 | [C][C][C][=N][N][=C][Branch2][Ring1][C][N][C][C][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][O][N][Ring1][S][C][C][O][C][Branch1][C][C][C] |
O=C(CC[C@H]1CCOC1)NC[C@@]12CCCO[C@@H]1CCN(C(=O)c1ccc3ncnn3c1)C2 | 1,782,770,375 | [O][=C][Branch1][#Branch2][C][C][C@H1][C][C][O][C][Ring1][Branch1][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring2][Ring1][Branch1] |
CCN[C@@H](c1ccc(Br)s1)C(C)(C)C(F)(F)F | 690,196,497 | [C][C][N][C@@H1][Branch1][O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)N1CCC(C(=O)N2CCCC[C@@H]2CNC/C=C/Cl)CC1 | 1,265,685,701 | [C][C][Branch1][C][C][N][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][/C][=C][/Cl][C][C][Ring2][Ring1][Ring2] |
Cc1ccc(C[C@@H](C)NC(=O)C(=O)N(C)Cc2ccc(C)o2)c(C)c1 | 286,752,589 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] |
CCn1cnnc1[C@]1(O)CCO[C@@H](C(C)C)C1 | 2,215,129,679 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C@][Branch1][C][O][C][C][O][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2] |
CCC1([C@@H](NN)c2cn3c(n2)COCC3)CC1 | 706,294,186 | [C][C][C][Branch2][Ring1][Branch1][C@@H1][Branch1][Ring1][N][N][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][C][C][Ring1][#C] |
Cc1ocnc1C(=O)N(C)CCOCCNCC1CCC2(CC1)CC2 | 1,284,854,795 | [C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][N][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch1] |
CCOC(=O)c1ccc(NC(=S)N[C@@H]2[C@@H]3C[C@H]4[C@H](CO[C@H]42)C3)cc1 | 865,249,073 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=S][N][C@@H1][C@@H1][C][C@H1][C@H1][Branch1][Branch2][C][O][C@H1][Ring1][Branch1][Ring1][Branch2][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] |
C/C=C(/C)C(=O)N(C)[C@@H]1CCN(C(=O)[C@H](C)c2cccc(F)c2)C1 | 1,293,672,091 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S] |
C[C@H](CNCc1cccc2ccccc12)N(C)C(=O)[C@@H]1CCCO1 | 1,401,206,279 | [C][C@H1][Branch2][Ring1][C][C][N][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1] |
CC[C@H]1CCC[C@@](CN)(Cc2ccc(F)c(Br)c2)C1 | 87,973,998 | [C][C][C@H1][C][C][C][C@@][Branch1][Ring1][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring1][P] |
CCc1cc(OC[C@H]2CNCC2(C)C)nc(C)n1 | 1,913,999,693 | [C][C][C][=C][C][Branch1][=C][O][C][C@H1][C][N][C][C][Ring1][Branch1][Branch1][C][C][C][=N][C][Branch1][C][C][=N][Ring1][S] |
CCCC(=O)NCC(=O)N[C@H]1[C@H]2C[C@H]1N(c1ccncc1C#N)C2 | 1,109,687,616 | [C][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][#N][C][Ring1][=N] |
NCCCC[C@@H](C[C@@H]1COCCCO1)C(=O)O | 1,948,418,815 | [N][C][C][C][C][C@@H1][Branch1][O][C][C@@H1][C][O][C][C][C][O][Ring1][#Branch1][C][=Branch1][C][=O][O] |
C[C@H]1CN(C[C@H](CN)C(F)(F)F)CCS1 | 300,034,065 | [C][C@H1][C][N][Branch1][#C][C][C@H1][Branch1][Ring1][C][N][C][Branch1][C][F][Branch1][C][F][F][C][C][S][Ring1][=C] |
CN(C)C(=O)[C@H]1CCC[C@H](NC(=O)C2(C)CCC(F)(F)CC2)C1 | 528,577,702 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][=Branch2][C][Ring2][Ring1][C] |
O=C(c1ccc(Br)c(Cl)c1F)[C@H]1CC[C@@H]2C[C@@H]2C1 | 2,308,126,511 | [O][=C][Branch1][S][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2][F][C@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1] |
COc1nc(OCC2([C@@H](C)N)CC2)ccc1N | 2,021,640,859 | [C][O][C][=N][C][Branch1][#C][O][C][C][Branch1][=Branch1][C@@H1][Branch1][C][C][N][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][N] |
C[C@@H]1CC[C@@H](NC2CN(C3COC3)C2)[C@H](C)C1 | 2,004,281,065 | [C][C@@H1][C][C][C@@H1][Branch1][S][N][C][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][Ring1][Branch2][C@H1][Branch1][C][C][C][Ring1][S] |
Cc1ccc(C(=O)CCC(=O)NNC(=O)CN(C)C)cc1 | 170,796,517 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] |
C[C@@H](CC(=O)N[C@H]1[C@@H]2CN(C(=O)CCCC3CC3)C[C@@H]21)c1ccco1 | 1,372,718,939 | [C][C@@H1][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Ring1][C][C@@H1][Ring1][=N][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] |
Cc1cnc([C@H](O)c2cncnc2)c(F)c1 | 1,992,645,307 | [C][C][=C][N][=C][Branch1][=N][C@H1][Branch1][C][O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][#C] |
COC(=O)[C@H](C)CNCCC(F)(F)F | 63,100,170 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][N][C][C][C][Branch1][C][F][Branch1][C][F][F] |
Cn1nc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)[C@@H]2[C@H]3Sc4ccccc4[C@H]32)cc1O | 1,797,762,584 | [C][N][N][=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@@H1][C@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=Branch2][Ring1][#Branch2][C][=C][Ring2][Ring1][=N][O] |
CC(C)(C)OC(=O)N1CC[C@H]([C@H](O)c2ccn3nncc3c2)C12CC2 | 2,066,166,071 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][C][C@H1][Branch1][C][O][C][C][=C][N][N][=N][C][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring1][S][C][C][Ring1][Ring1] |
CN(C)S(=O)(=O)CCCN1C[C@@H]2CCO[C@@]2(C(=N)N)C1 | 2,237,884,516 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][N][C][C@@H1][C][C][O][C@@][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=N][N][C][Ring1][O] |
CC(C)CN([C@@H](C)[C@@H]1CCNC1)[C@@H]1CCOC1 | 1,946,755,035 | [C][C][Branch1][C][C][C][N][Branch1][N][C@@H1][Branch1][C][C][C@@H1][C][C][N][C][Ring1][Branch1][C@@H1][C][C][O][C][Ring1][Branch1] |
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NCC1CN(Cc2ccn(C)c(=O)c2)C1 | 1,032,046,945 | [C][=C][Branch1][C][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring1][=N] |
Cn1cc(CCNC(=O)NCCOCC2CCCC2)c2cccnc21 | 868,688,957 | [C][N][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] |
CCN(CCNC(=O)[C@@H](C)c1cccc(Cl)c1)C[C@@H]1CCOC1 | 1,418,579,851 | [C][C][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C@@H1][C][C][O][C][Ring1][Branch1] |
CC[C@H](CN)[C@H](O)Cc1cnc(C)s1 | 718,952,941 | [C][C][C@H1][Branch1][Ring1][C][N][C@H1][Branch1][C][O][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1] |
Fc1ccc(-c2cn3nc(NC4C[C@@H]5CC[C@H](C4)N5Cc4ccccc4)sc3n2)cc1 | 520,340,173 | [F][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][N][N][=C][Branch2][Ring1][=Branch2][N][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring2][Ring1][Branch1][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] |
CC(C)(CO)NC(=O)C(=O)Nc1ccn(-c2ccc(C#N)cc2F)n1 | 376,945,247 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][N][=Ring1][=C] |
CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)N[C@H](c2cccnc2)C2CC2)C1 | 535,367,019 | [C][C][S@][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring2] |
COc1cccc([C@@H]2CCCN2C(=O)[C@H](C)CC(=O)c2cccc(Br)c2)c1 | 607,622,202 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch2] |
Cc1ccc2c(c1)CC[C@@H](C)[C@]2(N)C(=O)O | 257,807,611 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@@H1][Branch1][C][C][C@][Ring1][Branch2][Branch1][C][N][C][=Branch1][C][=O][O] |
CCOC(=O)[C@@H](N)c1coc2ccccc12 | 259,377,739 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
C[C@H](CCNC(=O)N(CCC(=O)O)C1CC1)N(C)Cc1ccccc1 | 379,609,090 | [C][C@H1][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |