smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
COCc1ccc(Nc2nc(Cl)nc3[nH]c(O)nc23)cc1OC | 1,651,299,297 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=N][C][Branch1][C][Cl][=N][C][NH1][C][Branch1][C][O][=N][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][C][O][C] |
CCN(CCCNC(=O)c1ccoc1)C(=O)c1cccn1C(C)C | 1,352,038,210 | [C][C][N][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][Branch1][C][C][C] |
CCCC[C@H](CC)N(C)[C@@H]1COC[C@H]1C(=O)O | 251,300,917 | [C][C][C][C][C@H1][Branch1][Ring1][C][C][N][Branch1][C][C][C@@H1][C][O][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O] |
Cc1ccc2nc(N[C@H]3CC[C@@H](N)CC3)nn2c1 | 721,788,235 | [C][C][C][=C][C][=N][C][Branch1][=N][N][C@H1][C][C][C@@H1][Branch1][C][N][C][C][Ring1][#Branch1][=N][N][Ring1][=N][C][=Ring1][P] |
CN[C@@H](C1=CCCCCCC1)C1(CNC(=O)OC(C)(C)C)CCC1 | 407,287,913 | [C][N][C@@H1][Branch1][O][C][=C][C][C][C][C][C][C][Ring1][Branch2][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][=N] |
CN[C@H](CN1C(=O)CN(C)CC1=O)C1(Br)CC1 | 2,025,928,818 | [C][N][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][Ring1][Branch2][=O][C][Branch1][C][Br][C][C][Ring1][Ring2] |
CCC[C@@H]1CCC[C@@H]1NC(=O)[C@H](CCN)OC | 1,947,509,549 | [C][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring2][C][C][N][O][C] |
COC(CCOc1ccc(N)c(C)c1)OC | 2,212,512,690 | [C][O][C][Branch2][Ring1][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][O][C] |
COCC#CCN1C[C@@H](NC(=O)Cc2cc(C)nn2C)CC[C@H]1C | 1,132,173,444 | [C][O][C][C][#C][C][N][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][C][C@H1][Ring1][P][C] |
CN[C@@H]1CCC[C@@H](S(=O)(=O)C2CCCC2)C1 | 82,818,646 | [C][N][C@@H1][C][C][C][C@@H1][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C] |
CS[C@@H](C)CC(=O)N1C[C@H]2[C@H](NC(=O)[C@@H]3CCCC3(C)C)[C@H]2C1 | 1,386,118,399 | [C][S][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C@H1][Branch1][P][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C@H1][Ring1][=N][C][Ring1][S] |
C[C@H]1CCCCN1C(=O)O[C@H]1CCNC1 | 1,928,088,747 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][N][C][Ring1][Branch1] |
COC[C@@H]1C[C@@H]1C(=O)c1ccn(C(F)(F)F)n1 | 2,252,757,556 | [C][O][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=Ring1][=Branch2] |
Cc1ccc(O[C@H](C)C(=O)N2CC[C@@H](Oc3cnsn3)C2)cc1C | 1,892,088,792 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=Branch2][O][C][C][=N][S][N][=Ring1][Branch1][C][Ring1][O][C][=C][Ring2][Ring1][=Branch1][C] |
COC1CCN([C@@H](CN)c2cccc(Br)c2F)CC1 | 395,009,566 | [C][O][C][C][C][N][Branch2][Ring1][C][C@@H1][Branch1][Ring1][C][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][F][C][C][Ring1][P] |
CN(Cc1cnn2c1CCC2)[C@H]1COC(C)(C)C1 | 2,048,811,226 | [C][N][Branch1][=C][C][C][C][=N][N][C][=Ring1][Branch1][C][C][C][Ring1][Branch1][C@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1] |
Cc1cccc([C@H](O)[C@@]2(CN)C[C@H]3CC[C@H]2O3)c1Br | 1,927,249,331 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C@@][Branch1][Ring1][C][N][C][C@H1][C][C][C@H1][Ring1][Branch2][O][Ring1][Branch1][=C][Ring1][P][Br] |
N=C(N)c1nc(=NC[C@H]2CCC[C@@H]3C[C@H]23)cc[nH]1 | 2,308,633,071 | [N][=C][Branch1][C][N][C][=N][C][=Branch1][=C][=N][C][C@H1][C][C][C][C@@H1][C][C@H1][Ring1][#Branch1][Ring1][Ring1][C][=C][NH1][Ring1][#C] |
C[C@@H]1CCN(c2nnc(COc3ccc(Cl)cc3)n2CCC(=O)NC(C)(C)C)C[C@@H]1O | 1,698,442,611 | [C][C@@H1][C][C][N][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][=N][O] |
COCCCCCN(C)c1ncc(CN)o1 | 1,902,605,024 | [C][O][C][C][C][C][C][N][Branch1][C][C][C][=N][C][=C][Branch1][Ring1][C][N][O][Ring1][#Branch1] |
Cc1noc(CCC(=O)N[C@H]2CCN(CC3=CCCCC3)[C@H](C)C2)n1 | 1,674,142,268 | [C][C][=N][O][C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][C][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring1][=C][=N][Ring2][Ring1][Branch2] |
CO[C@@H]1CC[C@@H]1C[C@H](O)[C@@H]1C[C@H]2CC[C@H]1NC2 | 2,214,980,848 | [C][O][C@@H1][C][C][C@@H1][Ring1][Ring2][C][C@H1][Branch1][C][O][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][C][Ring1][=Branch1] |
COC(=O)c1ccc([C@H]2N=C(c3ccc(OC)cc3)C[C@@H](c3cc(Cl)ccc3O)N2)cc1 | 53,363,653 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][C@H1][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C@@H1][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N] |
CO[C@H](CN1CCC[S@@](=O)CC1)C(C)C | 1,962,703,281 | [C][O][C@H1][Branch1][=C][C][N][C][C][C][S@@][=Branch1][C][=O][C][C][Ring1][Branch2][C][Branch1][C][C][C] |
CC(=O)c1c[nH]c(C(=O)OCC(=O)Nc2sccc2C#N)c1 | 18,601,551 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][#N][=C][Ring2][Ring1][Ring1] |
O[C@@H]1CC[C@H]2CN(CC3(CCF)CC3)C[C@H]12 | 1,990,614,498 | [O][C@@H1][C][C][C@H1][C][N][Branch1][N][C][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][C][C@H1][Ring1][#C][Ring1][N] |
C[C@H](Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)CC1CC(F)(F)C1)c1ccccc1 | 1,723,818,984 | [C][C@H1][Branch2][Ring2][=Branch2][C][N][C][Branch1][=C][C@@H1][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=N][N][=C][Ring1][N][N][Branch1][C][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C/N=C(/O)CN1CCC(/N=C(/O)c2cn3c(n2)CCCC3)CC1 | 328,653,642 | [C][/N][=C][Branch1][C][/O][C][N][C][C][C][Branch2][Ring1][Branch1][/N][=C][Branch1][C][/O][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
C#Cc1ccc(C(=O)N[C@@H]2CCCN(C[C@@H]3CCOC3)C2)cc1 | 1,008,145,794 | [C][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] |
Cc1ccccc1CC(=O)N1CCN(c2nnc(CC3CC3)n2CCOC(C)(C)C)CC1 | 1,742,406,790 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][=Branch1] |
COC(=O)NCC(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ncc(Cl)cc3Cl)C[C@@H]21 | 1,791,472,246 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C@@H1][Ring1][S][Ring2][Ring1][Ring1] |
C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1nc2c(s1)C[C@H](C)CC2 | 1,522,993,263 | [C][/C][=Branch1][=N][=C][\C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2] |
CN(CCOc1ccc(OCc2ccccc2)cc1)C(=S)Nc1ccc(Cl)cc1 | 733,903,131 | [C][N][Branch2][Ring1][Branch2][C][C][O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
OC[C@@H]1CCC[C@H]([C@H]2C[C@@H]3CC[C@H](C2)O3)O1 | 1,985,274,343 | [O][C][C@@H1][C][C][C][C@H1][Branch1][#C][C@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][Ring1][=Branch1][O][Ring1][=C] |
Cc1nc(C(=O)N[C@H](C)CCCNC(=O)c2cccc(F)c2)c(C)o1 | 1,718,435,551 | [C][C][=N][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Branch1][C][C][O][Ring2][Ring1][Branch2] |
COc1ncc([C@H]2NCCC[C@@H]2F)s1 | 1,953,056,711 | [C][O][C][=N][C][=C][Branch1][#Branch2][C@H1][N][C][C][C][C@@H1][Ring1][=Branch1][F][S][Ring1][N] |
CCCC[C@H](C)N[C@H]1CCC(=O)N[C@H]1C | 336,742,309 | [C][C][C][C][C@H1][Branch1][C][C][N][C@H1][C][C][C][=Branch1][C][=O][N][C@H1][Ring1][#Branch1][C] |
CCn1cc(COC[C@@H]2NCCC[C@H]2C)nn1 | 2,007,330,611 | [C][C][N][C][=C][Branch1][=N][C][O][C][C@@H1][N][C][C][C][C@H1][Ring1][=Branch1][C][N][=N][Ring1][#C] |
CC[C@@H](C)CCC(=O)N1CC=C(CNC(=O)C(=O)C(C)(C)C)CC1 | 1,288,382,251 | [C][C][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S] |
C[C@H](OCc1ccccc1)[C@@H](NC(=O)N1C2CCC1(C)CC2)C(=O)O | 2,036,057,639 | [C][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CC[C@@H](F)C(=O)N[C@@H]1CN(C(=O)c2cc3n(n2)CCC3)C[C@H]1O | 1,445,514,190 | [C][C][C@@H1][Branch1][C][F][C][=Branch1][C][=O][N][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][#C][O] |
C[C@H](N1CCNCC12CCCCC2)C(C)(C)O | 2,020,424,832 | [C][C@H1][Branch1][S][N][C][C][N][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O] |
CC1(C(=O)NC[C@@H]2CCCC[C@@H]2NC(=O)Cc2ccco2)CC=CC1 | 1,689,476,489 | [C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][Ring2][Ring1][Branch2] |
CN1CCN([C@@H](C(=O)Nc2nc(-c3ncc(Cl)n3C)cs2)c2ccccc2)CC1 | 1,617,508,599 | [C][N][C][C][N][Branch2][Ring2][=Branch1][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=N][C][=C][Branch1][C][Cl][N][Ring1][=Branch1][C][=C][S][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][N] |
CON1CCC(CC(=O)NCc2cc(C)ccc2OC(F)F)CC1 | 612,249,123 | [C][O][N][C][C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][C][C][Ring2][Ring1][=Branch1] |
CCC/C=C\[C@H](O)C(=O)NC[C@H](O)[C@H](C)CC | 901,073,088 | [C][C][C][/C][=C][\C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C][C] |
CC[C@]1(C)C[C@H]1C(=O)N(C)CCCNC(C)=O | 131,016,349 | [C][C][C@][Branch1][C][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][Branch1][C][C][=O] |
O=C(/C=C/c1ccc[nH]1)NCCCNC(=O)c1cscc1Cl | 1,720,263,199 | [O][=C][Branch1][#Branch2][/C][=C][/C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][Cl] |
CC[C@H]1C[C@](C(=O)O)(N2CCC[C@H]2C)CCO1 | 2,305,372,580 | [C][C][C@H1][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][=Branch2][N][C][C][C][C@H1][Ring1][Branch1][C][C][C][O][Ring1][#C] |
CC(C)N(CCN(C)CC1CCC1)C(=O)c1occ2c1CCOC2 | 1,486,372,346 | [C][C][Branch1][C][C][N][Branch1][=C][C][C][N][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][O][C][Ring1][=Branch1] |
CCOC(=O)[C@@H]1CSCN1C(=O)c1cc(C#N)ccc1C | 935,758,522 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][S][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C] |
C[S@](=O)CCO[C@@H]1[C@@H]2CCCN[C@H]2C1(C)C | 1,982,999,115 | [C][S@][=Branch1][C][=O][C][C][O][C@@H1][C@@H1][C][C][C][N][C@H1][Ring1][=Branch1][C][Ring1][Branch2][Branch1][C][C][C] |
CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H](N[C@H]3CNC34CCCCC4)[C@H]21 | 2,017,315,053 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][C@H1][Branch1][#C][N][C@H1][C][N][C][Ring1][Ring2][C][C][C][C][C][Ring1][=Branch1][C@H1][Ring1][=N][Ring1][P] |
CCOC(=O)C(=O)CC[C@@H]1CO[C@@H](C)C1 | 1,958,437,629 | [C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][C@@H1][C][O][C@@H1][Branch1][C][C][C][Ring1][=Branch1] |
CC(C)C(=O)NCCCNC(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 | 121,702,679 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2] |
CN(C(=O)CN(C)S(=O)(=O)c1ccc(OCc2ncnn2C)cc1)C1CCCCC1 | 676,559,960 | [C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=N][C][=N][N][Ring1][Branch1][C][C][=C][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1] |
CCNC(=O)NNC(=O)c1ccccc1SCC(N)=O | 49,165,519 | [C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][N][=O] |
Cc1ccc([C@H]2C[C@H](C)CCN2C(=O)CCCC(=O)C(C)(C)C)o1 | 449,999,534 | [C][C][=C][C][=C][Branch2][Ring1][#C][C@H1][C][C@H1][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][Ring2][Ring1][#Branch1] |
CCCN(Cc1ccc(-c2cnn(C)c2)cc1)[C@H]1CCc2ccccc21 | 1,621,180,953 | [C][C][C][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][Ring1][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
N=C(N)C[C@H]1CCN(C[C@@H]2CCCOC2)C1 | 690,403,169 | [N][=C][Branch1][C][N][C][C@H1][C][C][N][Branch1][#Branch2][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][Ring1][N] |
C=CCNC(=O)[C@H](C)N1CCC2(CC1)C[C@@H]2NC(=O)c1cnon1 | 1,752,435,568 | [C][=C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=N][O][N][=Ring1][Branch1] |
COc1ccc(C(=O)N(C)CCCNC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cc1 | 1,743,353,440 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1] |
CCN(C)[C@@]1(C(=O)O)CCC[C@]23C[C@H](CO2)[C@H]13 | 2,298,530,098 | [C][C][N][Branch1][C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@][C][C@H1][Branch1][Branch1][C][O][Ring1][Branch1][C@H1][Ring1][=N][Ring1][=Branch1] |
CCN1CCN([C@@H]2C[C@@H]3CC[C@H](C2)N3)[C@@H](C)C1 | 1,998,420,360 | [C][C][N][C][C][N][Branch1][#C][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Ring1][#C] |
CC[C@@H](C)S(=O)(=O)C[C@@H](NC)C1CC1 | 81,936,934 | [C][C][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][Ring1][N][C][C][C][C][Ring1][Ring1] |
CN1CCc2nc3c(F)cnc(Cl)n3c2C1 | 2,210,153,803 | [C][N][C][C][C][N][=C][C][Branch1][C][F][=C][N][=C][Branch1][C][Cl][N][Ring1][Branch2][C][=Ring1][O][C][Ring1][#C] |
CCO[C@@H]1CCCN(c2cnn(-c3ccccc3)c(=O)c2Cl)C1 | 67,904,677 | [C][C][O][C@@H1][C][C][C][N][Branch2][Ring1][#Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Cl][C][Ring2][Ring1][Ring2] |
CC(C)Cn1c(=C(C#N)C(=O)NC2CCCC2)sc(=Cc2cnn(-c3ccc(F)cc3)c2)c1=O | 728,557,187 | [C][C][Branch1][C][C][C][N][C][=Branch2][Ring1][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][C][=Branch2][Ring1][=Branch1][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring2][Ring1][=N][=O] |
CC[C@@H](C)c1nnc(N2CCN([C@@H](C)C(=O)NC3CCCC3)CC2)n1CC(C)(C)COC | 1,305,520,567 | [C][C][C@@H1][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][S][N][Ring2][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][O][C] |
COc1ccc(C)cc1[C@H](O)[C@@H]1C[C@@]12C[C@H]2N | 2,248,156,078 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][C][C@@][Ring1][Ring1][C][C@H1][Ring1][Ring1][N] |
C=CCNCc1cn([C@@H]2CCCN(C(=O)C34CCN(CC3)C4)C2)nn1 | 1,186,018,471 | [C][=C][C][N][C][C][=C][N][Branch2][Ring1][=N][C@@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1][C][Ring1][#C][N][=N][Ring2][Ring1][Ring2] |
COc1cccc(CNC[C@@H]2CCCN2C(=O)CCCC(C)C)n1 | 1,499,927,839 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] |
C[C@@H](NC(=O)CN(C)CCNC(=O)[C@@]12COC[C@@H]1C2)C1CC1 | 1,403,559,871 | [C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C@@][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CC(C)c1cccc(NC(=O)CN[C@H](C)CNC(=O)C=C2CCC2)c1 | 1,480,444,230 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2][=C][Ring2][Ring1][=Branch1] |
COC(=O)[C@@H](Br)CN(C)C[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C | 1,893,544,561 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][Br][C][N][Branch1][C][C][C][C@@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C] |
O=C(CC[C@@H]1CCCO1)NC/C=C\CN[C@@H]1CCc2ccccc21 | 1,482,979,691 | [O][=C][Branch1][#Branch2][C][C][C@@H1][C][C][C][O][Ring1][Branch1][N][C][/C][=C][\C][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
C[C@]1(C2CCN(C(=O)NCc3ccc(O)c(Br)c3)CC2)NC(=O)NC1=O | 486,646,973 | [C][C@][Branch2][Ring1][P][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][C][C][Ring2][Ring1][C][N][C][=Branch1][C][=O][N][C][Ring2][Ring1][Branch2][=O] |
C[C@H](CNC(=O)OC(C)(C)C)N[C@@](C)(C(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2 | 2,306,318,187 | [C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CCOc1ccc2cc(N)c(=O)oc2c1 | 148,520,100 | [C][C][O][C][=C][C][=C][C][=C][Branch1][C][N][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N] |
Cc1ccccc1C[C@H](C)N(C)C(=O)N[C@@H]1CNCCC1(F)F | 418,767,736 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][C][C][C][Ring1][=Branch1][Branch1][C][F][F] |
COCCC(=O)N[C@H](C)[C@H](C)NCC(=O)Nc1cnccn1 | 1,447,827,086 | [C][O][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1] |
CCOCCN1CC[C@H](C2CCN(C(=O)c3cc[nH]c3C)CC2)C1 | 1,499,474,682 | [C][C][O][C][C][N][C][C][C@H1][Branch2][Ring1][#Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][Ring1][=C][C][Ring2][Ring1][Ring1] |
CCc1ccc(O)c(NC(=O)/C(C)=C/CN)c1 | 692,423,594 | [C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=N][N][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C][N][=C][Ring1][#C] |
CC[C@@H]1C[C@@H]1C(=O)NCC(C)(C)C(=N)NO | 387,623,465 | [C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=N][N][O] |
COC1CC(N(C)[C@H]2[C@H]3[C@@H](C[C@H]2O)C3(C)C)C1 | 1,914,773,532 | [C][O][C][C][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C@H1][C@H1][C@@H1][Branch1][=Branch1][C][C@H1][Ring1][Branch1][O][C][Ring1][=Branch1][Branch1][C][C][C][C][Ring1][#C] |
CN(CCOCCNC(=O)[C@@]1(C)CCNC1=O)C(=O)C1CC1 | 1,287,431,726 | [C][N][Branch2][Ring1][=Branch1][C][C][O][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][N][C][Ring1][=Branch1][=O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] |
Cc1ccccc1C(=O)NNC(=O)C(=O)Nc1ccc(F)cn1 | 773,533,208 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] |
CCc1nnc(N2CCC[C@@H](CN(C)S(C)(=O)=O)C2)n1Cc1ccc(C)n(C)c1=O | 1,546,501,897 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][C][C][C@@H1][Branch1][=C][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=N][N][Ring2][Ring1][C][C][C][=C][C][=C][Branch1][C][C][N][Branch1][C][C][C][Ring1][Branch2][=O] |
CCCN(C/C=C\CO)CC1CCOCC1 | 1,995,533,680 | [C][C][C][N][Branch1][=Branch1][C][/C][=C][\C][O][C][C][C][C][O][C][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CC[C@]2(CCCC[C@@H]2N=c2ncs[nH]2)C1 | 1,978,044,223 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@][Branch1][S][C][C][C][C][C@@H1][Ring1][=Branch1][N][=C][N][=C][S][NH1][Ring1][Branch1][C][Ring1][S] |
CN(C(=O)Nc1ncccc1OCCCC#N)[C@@H]1CCNC1=O | 341,973,939 | [C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][#N][C@@H1][C][C][N][C][Ring1][Branch1][=O] |
CC[C@H](C)NC(=O)NC[C@@H]1C[C@@H]2CCC[C@H]2N1 | 2,298,841,933 | [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][Ring1][Branch2] |
COc1ccc(-c2nnc(S[C@@H](C)c3ccc(F)c(F)c3)n2C[C@H]2CCCO2)cc1 | 497,683,059 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch2][Ring1][Ring2][S][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][Ring1][S][C][C@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][N] |
COC(=O)[C@@H](c1cccc(Cl)c1)N1CCN(S(=O)(=O)Cc2cc(C)no2)CC1 | 480,873,432 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][S] |
CCN(CCNC(=O)c1cccc2c1CCC2)C(=O)C[C@H]1C[C@@H]1C | 1,431,658,947 | [C][C][N][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][C@H1][C][C@@H1][Ring1][Ring1][C] |
CO[C@H]1CC[C@H](NC(=O)CCCOC(C)C)C1 | 191,750,539 | [C][O][C@H1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][O][C][Branch1][C][C][C][C][Ring1][#C] |
C[C@H]1C[C@@H](F)CN1Cc1ccc(CO)nc1 | 1,995,602,465 | [C][C@H1][C][C@@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][Ring1][C][O][N][=C][Ring1][Branch2] |
CC[C@H]1CCC[C@]1(C)C(=O)NC1(CNC(=O)c2nc(C)oc2C)CC1 | 1,379,057,610 | [C][C][C@H1][C][C][C][C@][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][C][Ring1][=C] |
Cc1n[nH]cc1-c1nc([C@@H](C)N)ns1 | 74,155,133 | [C][C][=N][NH1][C][=C][Ring1][Branch1][C][=N][C][Branch1][=Branch1][C@@H1][Branch1][C][C][N][=N][S][Ring1][Branch2] |
CCNC(=O)N1CC[C@@H](NC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)C1 | 472,467,208 | [C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][N] |