smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCN1CC[C@H](Cn2c([C@H]3CCC(=O)N3)nnc2N(C)CCN2CCOC(C)(C)C2)C1 | 1,695,831,203 | [C][C][N][C][C][C@H1][Branch2][Ring2][=Branch2][C][N][C][Branch1][O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][C][Ring2][Ring1][=N] |
O=C(NCCCNC(=O)C1CC2(CC2)C1)c1scnc1C(F)F | 1,293,467,405 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][C][S][C][=N][C][=Ring1][Branch1][C][Branch1][C][F][F] |
O=C(CCc1cccc(F)c1Br)N1CCC(CNC(=O)C(F)(F)F)CC1 | 1,568,395,256 | [O][=C][Branch1][#C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Br][N][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=C] |
C#CCCCC(=O)NC[C@]1(C)CN(CCNC(=O)C2CC2)CCO1 | 1,107,902,572 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][N][Branch1][=N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][O][Ring1][#C] |
COCCCC(=O)N1C[C@H](C)[C@H](CNCc2ccc(F)cc2C)C1 | 1,733,544,526 | [C][O][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C@H1][Branch1][S][C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] |
C=C(Cl)CNC[C@@H](O)CNC(=O)c1nn(C)c2ccccc12 | 1,445,257,956 | [C][=C][Branch1][C][Cl][C][N][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
NN[C@H](COC[C@@H]1CCCO1)c1c(Cl)cccc1Br | 692,586,487 | [N][N][C@H1][Branch1][O][C][O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Br] |
C[C@H](NC(=O)CCc1c[nH]c2ccccc12)c1ccc(NC(=O)Nc2ccccc2)cc1 | 480,786,573 | [C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S] |
COc1ccc(C(=O)Nc2ncccc2OCc2ccccc2)cc1S(=O)(=O)N(C)C | 1,275,523,105 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] |
NC(=O)[C@H]1CCN(c2nnc(C(=O)Nc3ccccn3)n2CC2(O)CCCCCC2)C1 | 1,620,362,237 | [N][C][=Branch1][C][=O][C@H1][C][C][N][Branch2][Ring2][Ring2][C][=N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][=C][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][Branch2][C][Ring2][Ring1][N] |
C=C(C)Cn1c(N2CCn3cccc3C2)nnc1C(C)(C)O | 1,343,523,972 | [C][=C][Branch1][C][C][C][N][C][Branch1][=C][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][=N][N][=C][Ring1][=C][C][Branch1][C][C][Branch1][C][C][O] |
CC(C)N[C@@H](CO)CN(C)[C@H]1C[C@@H]2CC[C@@H]2C1 | 2,016,098,574 | [C][C][Branch1][C][C][N][C@@H1][Branch1][Ring1][C][O][C][N][Branch1][C][C][C@H1][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1] |
Cc1nsc(Br)c1[C@H](O)c1ccc(C(C)(C)C)s1 | 1,912,943,398 | [C][C][=N][S][C][Branch1][C][Br][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2] |
CNC[C@H](COC)N1CC[C@H]2CC[C@H]1C2 | 1,961,029,354 | [C][N][C][C@H1][Branch1][Ring2][C][O][C][N][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1] |
N#Cc1ccc(N2CCC[C@@H]2C(=O)OCCN2CCOCC2=O)cc1 | 785,299,689 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][#Branch1] |
O[C@@H]1CN(c2cccc3c2COC3)C[C@@H]1C1CC1 | 2,219,530,293 | [O][C@@H1][C][N][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][Ring1][Branch1][C][C@@H1][Ring1][=C][C][C][C][Ring1][Ring1] |
CCCC[C@H](C)N(C)C(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCOCC1 | 570,555,398 | [C][C][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] |
N=C(CCCCCNCCC(F)F)NO | 385,820,329 | [N][=C][Branch1][=C][C][C][C][C][C][N][C][C][C][Branch1][C][F][F][N][O] |
CC(C)[C@@H]1CCCN1c1nnc([C@H]2CCOC2)n1CC1=CCCOC1 | 1,603,003,601 | [C][C][Branch1][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=N][N][=C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][Ring1][#Branch2][C][C][=C][C][C][O][C][Ring1][=Branch1] |
C[C@@H]1C[C@@H]1CCCCN1CC([C@H](O)CO)C1 | 1,900,171,896 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][N][C][C][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C][Ring1][Branch2] |
C#CCCCC(=O)N(CC)C1CN(C(=O)C2(CCOC)CC2)C1 | 1,079,683,197 | [C][#C][C][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][O][C][C][C][Ring1][#Branch1][C][Ring1][=N] |
CN[C@@H](C)CCN=c1[nH]cc(C(F)F)s1 | 1,933,932,732 | [C][N][C@@H1][Branch1][C][C][C][C][N][=C][NH1][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][S][Ring1][Branch2] |
CCOC(=O)CCCNC(=O)[C@]12C[C@H](C)[C@H]1C2 | 1,998,197,071 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C@][C][C@H1][Branch1][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1] |
C[C@H](C(=O)N(C)[C@@H](C)CNCc1cnn(-c2ccccc2)c1)C1CC1 | 1,401,198,285 | [C][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][C][Ring1][Ring1] |
NCC=CCOC[C@H](O)c1ccccc1F | 1,982,997,138 | [N][C][C][=C][C][O][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
Cc1ccc(N2CC[C@H](NC(=O)NC[C@@H](CO)Cc3ccc(C(F)(F)F)cc3)C2=O)cc1 | 769,123,231 | [C][C][=C][C][=C][Branch2][Ring2][N][N][C][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch2][=O][C][=C][Ring2][Ring1][#C] |
Cc1cnccc1C(=O)N[C@H](C)CNCCCOc1ccccc1 | 1,483,126,230 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCOCC(=O)NC[C@H](CC)NC(=O)c1ccccc1C1CCC1 | 1,531,059,320 | [C][C][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][Ring2] |
CC(C)[C@@H](C)C(=O)NC1CC(CNC(=O)CCc2ccsc2)C1 | 1,380,343,499 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#C] |
O=C(CC1CCOCC1)N1CCCC[C@@H]1CCNC/C=C\Cl | 1,268,152,490 | [O][=C][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][N][C][/C][=C][\Cl] |
O=C(Cc1cccnc1)NNC(=O)c1ccc(-n2cncn2)nc1 | 1,338,560,384 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] |
O[C@@H]1C[C@@H]2CNC[C@H]2C[C@@H]1OC[C@H]1C[C@H](F)C1 | 2,307,205,741 | [O][C@@H1][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch2][O][C][C@H1][C][C@H1][Branch1][C][F][C][Ring1][Branch1] |
Cc1ncsc1C(=O)NC[C@@H](NC(=O)[C@H]1CCCC12CC2)C1CC1 | 1,414,834,249 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
Cc1cc(C)c(NC(=O)N2C[C@H]3C[C@]3(CO)C2)c(Br)c1 | 782,792,333 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C@H1][C][C@][Ring1][Ring1][Branch1][Ring1][C][O][C][Ring1][Branch2][C][Branch1][C][Br][=C][Ring2][Ring1][Ring1] |
CCn1nccc1C(=O)NC[C@H](O)CNC(=O)c1nccs1 | 1,416,745,281 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1] |
CO[C@@H](C)CN1C[C@](C)(C2CC2)NCC1(C)C | 228,614,926 | [C][O][C@@H1][Branch1][C][C][C][N][C][C@][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][Ring1][#Branch2][Branch1][C][C][C] |
Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(=O)n(Cc4nc(C)no4)c3)C2)n1 | 469,298,665 | [C][C][=C][C][=C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=Ring1][=C][C][Ring2][Ring1][=Branch1][=N][Ring2][Ring1][#C] |
O=C(NC(Cc1ccccc1)Cc1ccccc1)N1CCC[C@H](c2nc3ccccc3o2)C1 | 621,705,345 | [O][=C][Branch2][Ring1][#Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][#C] |
COc1ccc(F)cc1CNC(=O)Nc1cccc(-n2ccnn2)c1 | 189,186,762 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][=C][Ring1][O] |
CN(CC(=O)Nc1ccc(C#N)c(Cl)c1)Cc1nnc[nH]1 | 174,809,834 | [C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][=N][N][=C][NH1][Ring1][Branch1] |
COC[C@H]1CC[C@@H](CNCC2CCNCC2)C1 | 2,010,906,702 | [C][O][C][C@H1][C][C][C@@H1][Branch1][N][C][N][C][C][C][C][N][C][C][Ring1][=Branch1][C][Ring1][=C] |
Cc1nn(C)c([C@H](O)c2ccc3c(c2)COCC3)c1Br | 2,192,349,742 | [C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C][Br] |
CC1(C)COC[C@H]1N1CCC(C2CNC2)CC1 | 2,007,877,130 | [C][C][Branch1][C][C][C][O][C][C@H1][Ring1][=Branch1][N][C][C][C][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][C][C][Ring1][#Branch2] |
CC[C@@](C)(OC)[C@H](Cc1ccc(Br)c(F)c1F)NN | 701,337,254 | [C][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@H1][Branch1][P][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][F][N][N] |
Cc1ccc(C2CCN(C(=O)CN)CC2)c(C)c1 | 71,561,104 | [C][C][=C][C][=C][Branch1][P][C][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][N][C][C][Ring1][#Branch2][C][Branch1][C][C][=C][Ring1][P] |
CC(C)(C)OC(=O)Nc1ncccc1[C@@H](O)C[C@H]1CCCC2(CC2)C1 | 2,049,837,505 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C@H1][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2] |
CC(C)(C)OC(=O)NCc1cccc([C@@H](O)c2cnnn2C2CC2)c1 | 2,040,502,524 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][P][C@@H1][Branch1][C][O][C][=C][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][S] |
CN[C@H](c1cnc(C)nc1)[C@]1(O)C=CCC[C@H]1C | 2,066,615,003 | [C][N][C@H1][Branch1][N][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C@][Branch1][C][O][C][=C][C][C][C@H1][Ring1][#Branch1][C] |
C[C@H](CC[C@@H](O)c1sccc1C1CC1)CNC(=O)OC(C)(C)C | 1,938,183,639 | [C][C@H1][Branch2][Ring1][Ring1][C][C][C@@H1][Branch1][C][O][C][S][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cn1cc(CNC(=O)C(=O)Nc2ccccc2CS(C)(=O)=O)c(-c2ccccc2)n1 | 541,135,501 | [C][N][C][=C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=N] |
CCN[C@H](C1CC=CC1)[C@@](C)(O)c1cn(C)cn1 | 2,053,694,845 | [C][C][N][C@H1][Branch1][Branch2][C][C][C][=C][C][Ring1][Branch1][C@@][Branch1][C][C][Branch1][C][O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1] |
C(CNCC1CC1)CN[C@H]1CO[C@H](C2CC2)C1 | 717,248,249 | [C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Ring1][C][N][C@H1][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
N[C@H](c1ccc2nc(O)[nH]c2c1)[C@]12C[C@H](CO1)C2 | 2,084,447,030 | [N][C@H1][Branch1][P][C][=C][C][=C][N][=C][Branch1][C][O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@][C][C@H1][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1] |
N[C@@H]1CC[C@@]1(Sc1cc(I)ccc1Br)C(=O)O | 2,307,055,996 | [N][C@@H1][C][C][C@@][Ring1][Ring2][Branch1][=C][S][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][Br][C][=Branch1][C][=O][O] |
C[C@H](COCc1ccccc1)NC(=O)C[C@H](CC(=O)O)C(F)(F)F | 1,942,603,121 | [C][C@H1][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F] |
CO[C@@H]1CCCC[C@@H]1OC(=O)CCCN1C(=O)c2ccccc2C1=O | 1,526,587,630 | [C][O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] |
Cc1ccc(=NC[C@H]2C[C@@H]3C[C@@H]3CO2)[nH]c1C | 2,298,637,895 | [C][C][C][=C][C][=Branch1][=C][=N][C][C@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][O][Ring1][#Branch1][NH1][C][=Ring1][#C][C] |
CC[C@@H]1CN(C[C@@H]2C[C@H]2C(F)F)[C@H](C)CN1 | 1,894,314,396 | [C][C][C@@H1][C][N][Branch1][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][F][F][C@H1][Branch1][C][C][C][N][Ring1][=C] |
c1ccc(CO[C@@H]2C[C@@H]3C[C@H](NCC[C@]45CCC[C@@H]4C5)[C@H]3C2)cc1 | 2,016,127,876 | [C][=C][C][=C][Branch2][Ring1][=N][C][O][C@@H1][C][C@@H1][C][C@H1][Branch1][=C][N][C][C][C@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C@H1][Ring1][=N][C][Ring1][S][C][=C][Ring2][Ring1][Branch2] |
Cc1ccc(NC[C@H](O)CN(C)C)cc1Cl | 37,874,230 | [C][C][=C][C][=C][Branch1][=N][N][C][C@H1][Branch1][C][O][C][N][Branch1][C][C][C][C][=C][Ring1][=C][Cl] |
CC[C@H](C)N(CC(=O)N1C[C@H](C)[C@H](O)C[C@H]1C)C(=O)OC(C)(C)C | 2,010,273,451 | [C][C][C@H1][Branch1][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H](CNC(=O)C1(c2ccccn2)CC1)N[C@H]1CCc2ccccc21 | 1,480,462,913 | [C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=Branch2][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
O=C([C@@H]1Cc2ccccc2O1)N1CC[C@H](Br)[C@@H]1C1CC1 | 2,187,152,203 | [O][=C][Branch1][=C][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][C][C@H1][Branch1][C][Br][C@@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
O=C(NC[C@H]1CCCC1=O)c1cc(F)cc(Br)c1F | 1,633,228,250 | [O][=C][Branch1][O][N][C][C@H1][C][C][C][C][Ring1][Branch1][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2][F] |
CC[C@H]1CCC[C@@H]1C(=O)NC1(CNC(=O)Cc2ccccc2)CC1 | 1,393,725,367 | [C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C] |
COc1ccc(CCCn2c(CC(C)C)nnc2N2CCC(S(C)(=O)=O)CC2)cc1 | 1,730,125,319 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][C][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][=Branch2][N][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][N] |
C[C@@H](CNC(=O)OC(C)(C)C)N(C)[C@H](CN)C1[C@@H]2CCCCC[C@@H]12 | 2,301,643,952 | [C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C@H1][Branch1][Ring1][C][N][C][C@@H1][C][C][C][C][C][C@@H1][Ring1][Branch2][Ring1][#Branch1] |
CC[C@@H]1CN(c2cc(CNC)c(Br)cn2)[C@H](C)CO1 | 404,006,983 | [C][C][C@@H1][C][N][Branch1][P][C][=C][C][Branch1][Ring2][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch2][C@H1][Branch1][C][C][C][O][Ring1][P] |
Cc1nccnc1CN[C@H](C)CNC(=O)C12CCC(CC1)C2(C)C | 1,399,123,040 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1][Branch1][C][C][C] |
CCc1nc(C(=O)N(CCN(C)C)Cc2ccc(F)cc2)c(C)o1 | 351,604,283 | [C][C][C][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] |
CCc1cc(C(=O)N(CCN(C)C(=O)C[C@H](C)C2CC2)C(C)C)no1 | 1,425,961,682 | [C][C][C][=C][C][Branch2][Ring2][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][Branch1][C][C][C][=N][O][Ring2][Ring1][#Branch1] |
F[C@@H]1CCC[C@@H]1NC[C@@]12CCCO[C@H]1CNC2 | 2,215,601,391 | [F][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][C@@][C][C][C][O][C@H1][Ring1][=Branch1][C][N][C][Ring1][=Branch2] |
NC[C@H]1C[C@H](NC(=O)[C@@H]2COc3ccccc32)C1 | 1,523,530,136 | [N][C][C@H1][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][S] |
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1NC(=O)C(=O)N1CC[C@H](c2ccccc2)C1 | 677,209,032 | [C][C][=N][N][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] |
COc1ccc(OCC(F)(F)C(F)F)c(C(=O)N(C)Cc2c[nH]c(C)c(OC)c2=O)c1 | 1,642,655,546 | [C][O][C][=C][C][=C][Branch1][#C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][NH1][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][=N] |
CCN(C)[C@@H]1CCN(CC(C)=CC(=O)O)C1 | 1,939,116,748 | [C][C][N][Branch1][C][C][C@@H1][C][C][N][Branch1][N][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][N] |
CC(C)(C)OC(=O)N1[C@H](COc2nccnc2N)C[C@H]2CCC[C@H]21 | 2,012,581,989 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][P] |
CCOC(=O)CCCN(C)[C@@]1(C)CCOC1 | 1,875,702,754 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C@@][Branch1][C][C][C][C][O][C][Ring1][=Branch1] |
CCOC(=O)[C@@H]1C[C@@H]1COCCN1CCCC1 | 2,007,002,669 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][O][C][C][N][C][C][C][C][Ring1][Branch1] |
CCC[C@H](CC)C(=O)N(CCC)C1CCN([C@H](C)C(=O)NC)CC1 | 1,479,995,264 | [C][C][C][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][N][Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][N] |
CNCc1cccc(OCCN(C)C(C)=O)c1 | 1,997,869,539 | [C][N][C][C][=C][C][=C][C][Branch1][=N][O][C][C][N][Branch1][C][C][C][Branch1][C][C][=O][=C][Ring1][=C] |
CCC1(NC(=O)NCc2ccc(S(C)(=O)=O)c(Cl)c2)CCC1 | 277,549,425 | [C][C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][Cl][=C][Ring1][O][C][C][C][Ring2][Ring1][Ring2] |
COc1ccc(-c2nnc(Nc3cnn([C@@H]4CC4(F)F)c3)n2C[C@H](C)N(C)C)cc1OC | 1,554,876,968 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][C][=N][N][Branch1][#Branch2][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][=Ring1][#Branch2][N][Ring1][S][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][=C][Ring2][Ring1][N][O][C] |
C[C@H]1CC(Cn2ncc(N)n2)C[C@H](C)C1 | 1,929,820,812 | [C][C@H1][C][C][Branch1][N][C][N][N][=C][C][Branch1][C][N][=N][Ring1][=Branch1][C][C@H1][Branch1][C][C][C][Ring1][=C] |
COCc1ccc(N[C@@H]2C[C@@H]3OCC[C@H]32)nc1 | 2,021,931,091 | [C][O][C][C][=C][C][=C][Branch1][=N][N][C@@H1][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1][N][=C][Ring1][=C] |
Cc1cc(C(=O)N(C)C2CC(Nc3nccnc3C#N)C2)cnn1 | 1,069,728,115 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][N][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][Ring1][=N][=C][N][=N][Ring2][Ring1][#Branch1] |
C[C@H](NC(=O)CCC1CCOCC1)C1CN(C(=O)C[C@@H]2C=CCC2)C1 | 1,701,304,500 | [C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][Ring1][Branch1][C][Ring1][N] |
CO[C@H](C(=O)NC[C@H](NC(=O)C(C)=C1CCCC1)C(C)C)C(C)C | 1,357,124,944 | [C][O][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C] |
Fc1ccc2nc(N[C@@H]3C[C@@H]4NCC[C@@H]43)[nH]c2c1 | 2,037,299,588 | [F][C][=C][C][=C][N][=C][Branch1][=N][N][C@@H1][C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][NH1][C][Ring1][=N][=C][Ring1][P] |
C#CCN1CCC[C@@H](NC(=O)c2cccc(-n3ccnc3)n2)CC1 | 1,052,513,932 | [C][#C][C][N][C][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][Ring1][O][C][C][Ring2][Ring1][Branch1] |
CSC[C@H](C)CN1CNC2(CCCC2)C1=O | 125,958,280 | [C][S][C][C@H1][Branch1][C][C][C][N][C][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2][=O] |
CN(Cc1ccccc1)c1ccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)cc1 | 918,000,802 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] |
c1cnn(C2CN([C@H]3CCN[C@H](C4CC4)C3)C2)c1 | 2,073,783,685 | [C][C][=N][N][Branch2][Ring1][Branch2][C][C][N][Branch1][S][C@H1][C][C][N][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][Ring1][=N][C][=Ring2][Ring1][C] |
NCC1(Cc2ccc(Cl)nn2)CCC1 | 704,168,882 | [N][C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1][C][C][C][Ring1][N] |
C[C@@H]1c2ccccc2C[C@@]1(CN)N1CC(F)C1 | 1,917,021,309 | [C][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Ring1][=Branch2][Branch1][Ring1][C][N][N][C][C][Branch1][C][F][C][Ring1][Branch1] |
Cc1nc(C(=O)N[C@H](C)CN(C)C(=O)[C@@H](F)c2ccccc2)cs1 | 1,412,527,117 | [C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring2][Ring1][#Branch1] |
CO[C@@H](c1ccsc1)[C@H](NC(=O)OCc1ccccc1)C(=O)O | 1,952,347,422 | [C][O][C@@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
C[C@H](C1CN(C(=O)OC(C)(C)C)C1)N(C)[C@]1(CN)CCC1(C)C | 1,990,525,861 | [C][C@H1][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][N][Branch1][C][C][C@][Branch1][Ring1][C][N][C][C][C][Ring1][=Branch1][Branch1][C][C][C] |
COC1CC(O)([C@@H](N)C2CC3(CC3)C2)C1 | 1,933,209,407 | [C][O][C][C][C][Branch1][C][O][Branch1][P][C@@H1][Branch1][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][=N] |
C[C@H]1C[C@@H](Nc2ccc(C#N)cn2)CCN1C(=O)c1ccncn1 | 1,064,793,839 | [C][C@H1][C][C@@H1][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][C][N][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1] |