smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@H](CNC(=O)[C@H](F)C(F)(F)F)Nc1ccc(C#N)cn1 | 1,098,328,112 | [C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] |
CCc1[nH]nc(C(=O)OC[C@@H]2CC23CCC3)c1N | 2,318,810,276 | [C][C][C][NH1][N][=C][Branch1][P][C][=Branch1][C][=O][O][C][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][C][=Ring1][#C][N] |
Cc1nccnc1CCn1c([C@H]2CCOC2)nnc1N(C)CCOc1ccc(Cl)cc1 | 1,542,984,566 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][N][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
O=C(Nc1ccc(C2(NC(=O)c3cccc4ccoc34)CCC2)cc1)c1ccc(Cl)nc1 | 1,785,759,922 | [O][=C][Branch2][Ring2][=Branch2][N][C][=C][C][=C][Branch2][Ring1][N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1] |
COC(=O)N1CCN(c2nnc(-c3ccc(C#N)cc3)n2CC(=O)NCC(F)F)C[C@@H]1C | 1,618,895,003 | [C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][C][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][F][C][C@@H1][Ring2][Ring1][O][C] |
CC(C)CN(C1CNC1)C1C[C@H](C)O[C@@H](C)C1 | 1,997,624,686 | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][C][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2] |
COCCN1CCN(c2nnc(-c3cnccn3)n2Cc2ccc(F)c(F)c2)CC1=O | 1,316,127,268 | [C][O][C][C][N][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][#Branch2][=O] |
C[C@H](N)c1cnn(C[C@@H]2CC[C@@H]3C[C@H]2CO3)c1 | 2,298,309,219 | [C][C@H1][Branch1][C][N][C][C][=N][N][Branch1][=C][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][O][Ring1][Branch1][C][=Ring1][=C] |
NCCc1ccccc1C(=O)NC[C@H]1C[C@H]1F | 2,014,716,416 | [N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Ring1][Ring1][F] |
CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@](OCC(=O)O)(c2ccccc2Br)C1 | 2,370,548,884 | [C][O][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring2][Ring1][=Branch2] |
CCCOc1ccc(CN(CCC)C(=O)c2cc(-c3csc(C)n3)c[nH]2)cc1OC | 481,899,548 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][NH1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C] |
Cc1ccc(C(=O)Nc2nc3c(s2)C[C@@H](NC(=O)[C@H](O)N2CCOCC2)CC3)cc1F | 1,822,056,290 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N][F] |
Cc1cc(N2C[C@@H](N)C(C)(C)C2)nnc1C | 1,936,455,228 | [C][C][=C][C][Branch1][P][N][C][C@@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=N][N][=C][Ring1][=C][C] |
CN(CCCC1CC1)C(=O)[C@H]1CSCN1 | 400,657,395 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][S][C][N][Ring1][Branch1] |
CC(C)CN(c1nnc(-c2ccc[nH]2)n1C[C@H]1CCC[C@@H]1C)C(C)C | 1,607,344,421 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][Ring1][#Branch2][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)OC(=O)N[C@@H](CC(=O)NS(=O)(=O)c1ccc2c(c1)OCCO2)C1CC1 | 777,281,006 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
CC[C@H](N)C(=O)N(C)C1CCC2(CCO2)CC1 | 2,214,623,405 | [C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][=Branch1][C][C][O][Ring1][Ring2][C][C][Ring1][=Branch2] |
CN[C@@H](C)c1ccc2c(c1)CN(C)C2=O | 219,965,439 | [C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Ring1][#Branch1][=O] |
C[C@@H]1[C@H](N(C)Cc2cnc(CN)nc2)CC1(C)C | 2,319,937,872 | [C][C@@H1][C@H1][Branch2][Ring1][C][N][Branch1][C][C][C][C][=C][N][=C][Branch1][Ring1][C][N][N][=C][Ring1][Branch2][C][C][Ring1][#C][Branch1][C][C][C] |
CC[C@@H](C)c1nnc(N2CCCC[C@H](S(C)(=O)=O)C2)n1CCCCCN1CCCC1 | 1,763,707,944 | [C][C][C@@H1][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O][N][Ring1][S][C][C][C][C][C][N][C][C][C][C][Ring1][Branch1] |
C[C@](CN)(C1CC1)N1CCCN(C2CC2)CC1 | 2,003,817,276 | [C][C@][Branch1][Ring1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2] |
CC(C)(C)NC[C@H](O)CCN1CCC[C@H](OCc2ccccc2)C1 | 2,013,483,284 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][C][N][C][C][C][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |
CO[C@@H]1CC(O[C@H](C(C)C)[C@@H](C)N)C[C@H]1OC | 1,908,864,308 | [C][O][C@@H1][C][C][Branch1][#C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][C@H1][Ring1][=N][O][C] |
CCOCC(=O)N[C@H](C)[C@H](C)NCc1nc(-c2ccccc2)oc1C | 1,368,831,621 | [C][C][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C] |
CCC(CC)CC(=O)N[C@H]1[C@@H]2CN(C(=O)[C@H](C)CC(F)F)C[C@@H]21 | 1,454,511,173 | [C][C][C][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][Branch1][C][F][F][C][C@@H1][Ring1][=N][Ring1][=C] |
CN(C[C@@H]1CCCCN1Cc1ccccc1)C(=O)[C@@H]1CCS(=O)(=O)c2ccccc21 | 1,533,937,354 | [C][N][Branch2][Ring1][Ring1][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] |
CC(C)(C)OC(=O)c1ccc(Br)c(NC(=O)c2ccoc2Br)c1 | 486,141,720 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][Br][=C][Ring1][S] |
COCC#CCNC1CC(CNC(=O)Cc2cnn3c2CCCC3)C1 | 1,100,422,847 | [C][O][C][C][#C][C][N][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][C] |
CC(C)(C)OC(=O)NCC[C@@H](CN)N1CCC[C@]2(CCCN(C(=O)OC(C)(C)C)C2)C1 | 2,018,746,848 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Ring1][C][N][N][C][C][C][C@][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C][Ring2][Ring1][C] |
COCCCN1C[C@H]2C[C@H]1[C@H]2NC(=O)c1ccc(-c2ccco2)s1 | 1,733,159,304 | [C][O][C][C][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][#Branch2] |
CC(C)(C)OC(=O)N[C@@H]([C@H](O)c1nccn2nccc12)C(C)(C)C | 2,002,908,026 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][C][C@H1][Branch1][C][O][C][=N][C][=C][N][N][=C][C][=C][Ring1][=Branch2][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] |
COc1ccccc1NCC(=O)N[C@H]1c2ccccc2OC[C@@H]1F | 928,078,153 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Ring1][#Branch2][F] |
CC(C)N(C)C(=O)COc1cnc(Cl)nc1 | 1,979,086,771 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1] |
CCc1cc([C@H](N)[C@H]2CCO[C@@H]2CC)n(C)n1 | 2,017,367,316 | [C][C][C][C][=C][Branch1][=C][C@H1][Branch1][C][N][C@H1][C][C][O][C@@H1][Ring1][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#C] |
CO[C@@H](C)CC(=O)N[C@H]1C[C@H](NC(=O)C2CS(=O)(=O)C2)C1 | 1,454,317,236 | [C][O][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][C][Ring1][=N] |
Clc1ncnc(N[C@H]2CCc3nccn3C2)c1Br | 2,041,925,045 | [Cl][C][=N][C][=N][C][Branch1][#C][N][C@H1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][Ring1][=Branch2][=C][Ring1][S][Br] |
CC(C)N[C@@](C)(CO)CCCO[C@H]1CCN(Cc2ccccc2)C1 | 2,250,399,717 | [C][C][Branch1][C][C][N][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][O][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
CC[C@H](OC(=O)CN(C)C(C)=O)c1cccc(Br)c1 | 103,837,942 | [C][C][C@H1][Branch1][S][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
C[S@@](=O)Cc1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C(=O)O)o2)c1 | 485,738,129 | [C][S@@][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2][=C][Ring2][Ring1][=Branch2] |
CCCOC[C@@H](NC)c1ncn(CC(C)C)n1 | 1,997,101,795 | [C][C][C][O][C][C@@H1][Branch1][Ring1][N][C][C][N][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2] |
c1cc(N2C[C@@H]3CCN[C@@H]3C2)nc(C2CCC2)n1 | 2,068,572,935 | [C][=C][C][Branch1][=N][N][C][C@@H1][C][C][N][C@@H1][Ring1][Branch1][C][Ring1][Branch2][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring2][Ring1][C] |
Cn1ccn2c(CNCC3CCC4(CCCCC4)CC3)nnc2c1=O | 895,639,486 | [C][N][C][=C][N][C][Branch2][Ring1][Branch1][C][N][C][C][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][O][=N][N][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1][=O] |
CO[C@H](CNCCC[C@@H]1CCN1)C(F)(F)F | 1,991,824,037 | [C][O][C@H1][Branch1][N][C][N][C][C][C][C@@H1][C][C][N][Ring1][Ring2][C][Branch1][C][F][Branch1][C][F][F] |
Cc1ccnc(CN2C[C@@H](C)OCC[C@@H]2C)n1 | 1,995,800,786 | [C][C][=C][C][=N][C][Branch1][#C][C][N][C][C@@H1][Branch1][C][C][O][C][C][C@@H1][Ring1][Branch2][C][=N][Ring1][S] |
CNS(=O)(=O)Cc1ccc(CNC(=O)NC2CCN([C@@H]3CCCC[C@H]3O)CC2)cc1 | 676,046,019 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch2] |
CC(C)CC1(CNC(=O)N(C)CC2CCN(C[C@@H](C)O)CC2)CC1 | 181,970,962 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][N][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] |
O=C(NC/C=C\CNCc1cccc(Cl)n1)c1cc2occc2[nH]1 | 1,274,076,169 | [O][=C][Branch2][Ring1][Ring1][N][C][/C][=C][\C][N][C][C][=C][C][=C][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][=C][C][O][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2] |
O=C1NCCn2nc(C(=O)N3CCC([C@@H]4CCCCN4C(=O)C(F)(F)Cl)CC3)cc21 | 1,832,016,738 | [O][=C][N][C][C][N][N][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][Cl][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=N] |
O=C(C[C@@H]1CCCCO1)NC[C@@H]1OC[C@@H]2CCN(C(=O)COC(=O)C(F)(F)F)C[C@@H]21 | 1,784,959,711 | [O][=C][Branch1][#Branch2][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][S][Ring2][Ring1][Ring1] |
Cc1cc(N2CCC[C@@H](N3CCN(C(=O)Nc4cccc(Cl)c4C)CC3)C2=O)n(C)n1 | 505,977,187 | [C][C][C][=C][Branch2][Ring2][#Branch2][N][C][C][C][C@@H1][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][Ring1][P][C][Ring2][Ring1][#Branch1][=O][N][Branch1][C][C][N][=Ring2][Ring1][=C] |
C#CCCN1CCO[C@](C)(CNC(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)C1 | 1,107,958,220 | [C][#C][C][C][N][C][C][O][C@][Branch1][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1] |
N#C[C@@H]1CC[C@@H](OC(=O)CN2C(=O)COc3ccccc32)C1 | 1,650,445,946 | [N][#C][C@@H1][C][C][C@@H1][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Ring2][Ring1][Ring2] |
CCC(=O)N1CSC[C@@H]1C(=O)N(CC)c1ccc2[nH]ccc2c1 | 276,727,698 | [C][C][C][=Branch1][C][=O][N][C][S][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] |
CC[C@@H](CC(F)(F)F)[C@H](NN)c1cccnn1 | 1,951,057,882 | [C][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C@H1][Branch1][Ring1][N][N][C][=C][C][=C][N][=N][Ring1][=Branch1] |
Cn1ccnc1CNC(=O)c1ccc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)s2)cc1 | 45,301,206 | [C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][NH1][Ring1][=N][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] |
C[C@H](C#N)CN(C)c1nnc(Cc2cn3ccccc3n2)n1C[C@@H](N1CCOCC1)C(F)(F)F | 1,760,696,411 | [C][C@H1][Branch1][Ring1][C][#N][C][N][Branch1][C][C][C][=N][N][=C][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][N][Ring1][#C][C][C@@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
COC[C@]1(C)C[C@@H]1[C@@H](N)Cc1ccc(C)cn1 | 2,248,722,844 | [C][O][C][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C@@H1][Branch1][C][N][C][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1] |
COc1ccc(N(C(=O)OC(C)(C)C)[C@H](CN)c2c(Br)nnn2C)cc1 | 700,581,944 | [C][O][C][=C][C][=C][Branch2][Ring1][P][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][N][C][=C][Branch1][C][Br][N][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch2] |
C#CCNC(=O)[C@H](C)N[C@@H]1CN(C(=O)C(C)(CC)CC)C[C@H]1C | 1,216,797,417 | [C][#C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][Ring1][C][C][C][C][C][C@H1][Ring1][=N][C] |
COc1ccc(C(=O)N[C@@H]2C[C@H](CBr)[C@@H]3C[C@H]23)s1 | 2,048,006,394 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Branch1][Ring1][C][Br][C@@H1][C][C@H1][Ring1][Branch2][Ring1][Ring1][S][Ring1][S] |
Cc1nnc(Cn2c(C)nnc2N2CCCN(S(=O)(=O)c3ccccc3)CC2)s1 | 1,693,451,335 | [C][C][=N][N][=C][Branch2][Ring2][=Branch1][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][S][Ring2][Ring1][N] |
CC(C)[C@H]1NCC[C@@H]1N1CC[C@@H](O)C[C@@H](C)C1 | 2,014,662,133 | [C][C][Branch1][C][C][C@H1][N][C][C][C@@H1][Ring1][Branch1][N][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][C][C][Ring1][=Branch2] |
Cc1ncc(CNC2(CNC(=O)[C@H]3C[C@@H]3C(F)F)CCCC2)s1 | 1,367,321,373 | [C][C][=N][C][=C][Branch2][Ring1][N][C][N][C][Branch1][P][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F][C][C][C][C][Ring1][#C][S][Ring2][Ring1][=Branch1] |
COc1cc(CCC(=O)NC[C@@H]2CCC[C@@H]3C[C@@H]23)cc(OC)c1O | 618,521,296 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][C][C@@H1][Ring1][#Branch1][Ring1][Ring1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][O] |
COc1cc(NS(=O)(=O)c2cc(Cl)ccc2CS(C)(=O)=O)cc2cccnc12 | 427,658,456 | [C][O][C][=C][C][Branch2][Ring1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][C][=C][N][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1] |
N#Cc1cnccc1N1CC[C@@H]2CN(C(=O)c3cnco3)CC[C@@H]21 | 1,064,031,217 | [N][#C][C][=C][N][=C][C][=C][Ring1][=Branch1][N][C][C][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][C][C@@H1][Ring1][=N][Ring1][S] |
CC1(C)CCc2onc(COc3ccc(OCC(N)=O)cc3)c2C1 | 871,733,688 | [C][C][Branch1][C][C][C][C][C][O][N][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O][C][=Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
CCN(C(=O)OC(C)(C)C)[C@H](C)C[C@H](C[C@H]1C[C@H]1C(C)(C)C)NC | 2,022,516,239 | [C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][#C][C][C@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][N][C] |
C[C@H]1[C@@H](C)[C@@H]1C(=O)[C@@H](O)c1ccc2c(c1)OCO2 | 2,033,483,657 | [C][C@H1][C@@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] |
CO[C@@H]1COCC[C@@H]1N(C)C(=O)CCOc1ccc(F)cc1Cl | 893,831,833 | [C][O][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] |
C#CCCCCn1c(-c2cnccn2)nnc1N1CCC[C@@H](n2ccc(C(=O)NC)n2)C1 | 1,507,561,280 | [C][#C][C][C][C][C][N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][C@@H1][Branch1][S][N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=N][Ring1][=Branch2][C][Ring1][#C] |
CC(C)(C)[C@@H]1C[C@@H]1C[C@@H](O)C1(N)CCOCC1 | 2,022,467,231 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C@@H1][Branch1][C][O][C][Branch1][C][N][C][C][O][C][C][Ring1][#Branch1] |
CCn1c(C)cc(C(=O)N2CCC[C@H](CCNCCOC)C2)c1C | 1,715,145,438 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Branch2][C][C][N][C][C][O][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1][C] |
O=C(NCCCN1CCN(c2ccccc2Cl)CC1)C(=O)N[C@H]1CCN(C2CC2)C1 | 552,154,808 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
Cc1ccc2nnc([C@H]3CC=CCN3)n2n1 | 1,983,679,641 | [C][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C@H1][C][C][=C][C][N][Ring1][=Branch1][N][Ring1][O][N][=Ring1][#C] |
C[C@H]1C[C@@H]1C(=O)N[C@@H]1CN(c2ncc(C#N)cc2F)C[C@H]1C | 1,042,397,603 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][C@H1][Ring1][=C][C] |
C[C@@H]1C[C@@H](NCC#N)CCN1C(=O)c1ccc2c(c1)CCOC2 | 1,044,675,098 | [C][C@@H1][C][C@@H1][Branch1][Branch1][N][C][C][#N][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][C][Ring1][#Branch1] |
O=C(NCCC(=O)N1CCN(c2ccccn2)CC1)c1cc(O)ncc1Br | 1,442,601,851 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][Branch1][C][O][=N][C][=C][Ring1][#Branch1][Br] |
CCN(CC1CCN(C(=O)[C@@H](C)C#N)CC1)C(=O)[C@]1(C)CCNC1=O | 1,081,117,813 | [C][C][N][Branch2][Ring1][=Branch1][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][C][Ring1][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][N][C][Ring1][=Branch1][=O] |
CC[C@@H](NC(=O)C1(C(N)=S)CC1)C(F)F | 1,975,185,165 | [C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=S][C][C][Ring1][=Branch1][C][Branch1][C][F][F] |
Cc1nc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2cccc(-c4cnccn4)c2)C3)co1 | 1,794,769,145 | [C][C][=N][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][N][C][Ring2][Ring1][=Branch1][=C][O][Ring2][Ring1][#C] |
O=C(CC1CCCCC1)N1CC[C@H](NCCCCCn2cncn2)C1 | 1,265,885,672 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C@H1][Branch1][=C][N][C][C][C][C][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][S] |
C[C@@H](C#N)C(=O)N1CC(N(C)C(=O)c2cc3c(cn2)OCCC3)C1 | 955,001,156 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][C][Ring1][Branch2][C][Ring2][Ring1][C] |
CCC(=O)N[C@@H](C)C(=O)NC1CCN(C2CCN(C(=O)C3CCSCC3)CC2)CC1 | 1,833,425,066 | [C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][S][C][C][Ring1][=Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring2] |
COCCNC[C@@H]1CC[C@@H]1N(C)C[C@H]1C[C@H]1F | 2,023,835,207 | [C][O][C][C][N][C][C@@H1][C][C][C@@H1][Ring1][Ring2][N][Branch1][C][C][C][C@H1][C][C@H1][Ring1][Ring1][F] |
CO[C@@H]1CC[C@@H]1CNCc1ccc(C)cn1 | 1,987,295,728 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][C][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1] |
C[C@H]1CCNC[C@]1(O)CC1(C)CCOCC1 | 1,978,274,414 | [C][C@H1][C][C][N][C][C@][Ring1][=Branch1][Branch1][C][O][C][C][Branch1][C][C][C][C][O][C][C][Ring1][#Branch1] |
c1cc(-c2noc(COC3CC3)n2)ncn1 | 896,278,648 | [C][=C][C][Branch1][P][C][=N][O][C][Branch1][Branch2][C][O][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2][=N][C][=N][Ring1][S] |
COC(OC)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(NC(=O)C(C)(C)C)cc1 | 1,801,919,229 | [C][O][C][Branch1][Ring1][O][C][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][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N] |
CCS(=O)(=O)c1ccc(CC(=O)N2CC3(CCCN3C(=O)c3cc(C)no3)C2)cc1 | 1,842,461,856 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] |
CCCc1cc(NC(=O)c2cccnc2SCc2cccc(Br)c2)n(C)n1 | 537,859,266 | [C][C][C][C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Branch2] |
CC(C)=C(F)C(=O)NC[C@H]1CCCN1C(=O)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 | 1,499,947,800 | [C][C][Branch1][C][C][=C][Branch1][C][F][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C@H1][C@@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][Ring1][Branch2] |
CC1(C)C[C@H](CO[C@@H]2CCC[C@H]3CNC[C@@H]32)O1 | 2,015,572,885 | [C][C][Branch1][C][C][C][C@H1][Branch1][S][C][O][C@@H1][C][C][C][C@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][=Branch2][O][Ring1][S] |
C[C@H](C(=O)NC[C@H]1CCN(C(=O)c2cccc3nc[nH]c23)[C@@H]1c1cccnc1)n1cnnn1 | 1,813,470,446 | [C][C@H1][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C@@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1] |
NCC1(CN2CCO[C@@H]3CCCC[C@@H]32)CCC1 | 138,859,365 | [N][C][C][Branch1][S][C][N][C][C][O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2][C][C][C][Ring1][#C] |
CC(C)(C(=O)N(CCN)C1CC1)C1CC1 | 1,927,935,923 | [C][C][Branch1][C][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][N][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] |
CCS[C@H]1CC[C@H](N(C)C(=O)Nc2cccc(COCc3ccc(OC)cc3)c2)C1 | 467,114,614 | [C][C][S][C@H1][C][C][C@H1][Branch2][Ring2][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring1][P][C][Ring2][Ring1][O] |
COc1ccccc1N1CC[C@H](NC(=O)N[C@H](C)c2ccc(-n3ccnc3C)cc2)C1=O | 465,285,508 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][C][=C][Ring1][N][C][Ring2][Ring1][#Branch1][=O] |
O[C@H](c1sccc1C1CC1)c1c(F)cc(Br)cc1F | 2,090,131,992 | [O][C@H1][Branch1][=N][C][S][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Branch1][C][F][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][F] |
CN(C(=O)CCC1(C)CC1)C1CN(C(=O)[C@H](F)c2ccccc2)C1 | 1,506,327,740 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |