smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@]1(C2CC2)CCCN1C[C@@H]1C[C@@]12C[C@@H]2N | 2,243,529,916 | [C][C@][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][N][Ring1][Branch2][C][C@@H1][C][C@@][Ring1][Ring1][C][C@@H1][Ring1][Ring1][N] |
COC(=O)C[C@H](C)S[C@H](C)C(=O)N1CCC1 | 1,936,756,653 | [C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2] |
Cc1ncn(C)c1C[C@@H](Cc1ccc(Br)cc1)C(=O)O | 2,188,531,819 | [C][C][N][=C][N][Branch1][C][C][C][=Ring1][=Branch1][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
COC(=O)c1cc(S(=O)(=O)N[C@@H]2CCN(c3ccc(Cl)cc3F)C2)cc(F)c1F | 1,464,201,544 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=C][C][Branch1][C][F][=C][Ring2][Ring1][Branch2][F] |
c1sc(=N[C@@H]2CCNC2)[nH]c1C1CC2(CC2)C1 | 2,024,287,293 | [C][S][C][=Branch1][=Branch2][=N][C@@H1][C][C][N][C][Ring1][Branch1][NH1][C][=Ring1][O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1] |
Cc1c(C(N)=S)[nH]ccc1=NC1CN(S(C)(=O)=O)C1 | 2,272,768,150 | [C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=S][NH1][C][=C][C][Ring1][=Branch2][=N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][Branch2] |
C[C@H](CN1CCOCC1)NC(=O)CNC(=O)c1ccc(C#N)cc1 | 171,112,257 | [C][C@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] |
COc1ccncc1[C@@H](N)c1cocn1 | 1,929,822,086 | [C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][N][C][=C][O][C][=N][Ring1][Branch1] |
CON(CC(C)C)C(=O)c1cccc(I)c1 | 380,883,986 | [C][O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1] |
C[C@@H](NC[C@H](O)c1ccccc1C(F)(F)F)c1cccc(NC(=O)c2ccccc2)c1 | 195,595,063 | [C][C@@H1][Branch2][Ring1][#Branch1][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C] |
O=C(O)Cn1nc2cc(F)ccc2c1Cl | 220,526,456 | [O][=C][Branch1][C][O][C][N][N][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=C][Ring1][#Branch2][Cl] |
NC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2c(F)ccc(F)c2Cl)CC1 | 1,295,406,716 | [N][C][=Branch1][C][=O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Cl][C][C][Ring1][P] |
CC(C)(C(=O)N1CC[C@@H](NC(=O)/C=C\c2ccc[nH]2)C1)C1CCCC1 | 1,744,112,395 | [C][C][Branch1][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][#C][C][C][C][C][C][Ring1][Branch1] |
O=C(N[C@H]1C[C@H](n2cccn2)C1)c1ccc(Br)cc1F | 2,159,835,198 | [O][=C][Branch1][P][N][C@H1][C][C@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] |
CN(C(=O)c1csnn1)C1CC(NCC/C=C\c2ccccc2)C1 | 1,677,414,598 | [C][N][Branch1][N][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1][C][C][C][Branch1][=C][N][C][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
Cc1nc2ccc(S(=O)(=O)Nc3cnn(CC(=O)N4C[C@@H](C)O[C@H](C)C4)c3)cc2o1 | 1,343,464,340 | [C][C][=N][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=Ring1][S][C][=C][Ring2][Ring1][#Branch2][O][Ring2][Ring1][=N] |
CC(C)c1nc([C@@H]2CCCN2c2ncc(-c3ccccc3)s2)no1 | 302,704,510 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][N][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][=N][O][Ring2][Ring1][Branch1] |
CC1(NC(=O)OC(C)(C)C)CC(N[C@@H]2CCC[C@@H](CCN)C2)C1 | 1,939,631,422 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][#C][N][C@@H1][C][C][C][C@@H1][Branch1][Ring2][C][C][N][C][Ring1][=Branch2][C][Ring2][Ring1][=Branch1] |
N#CCN1CCOC2(CCN(C(=O)C3(CF)CCOCC3)CC2)C1 | 949,470,597 | [N][#C][C][N][C][C][O][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][O][C][C][Ring1][Branch2][C][C][Ring1][S][C][Ring2][Ring1][Branch1] |
CCCC[C@H](O)CN1CC[C@@H]2[C@@H](C(=O)O)C[C@H]21 | 2,249,680,843 | [C][C][C][C][C@H1][Branch1][C][O][C][N][C][C][C@@H1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][#Branch1][Ring1][#Branch2] |
CC(C)(C)OC(=O)CN1CCC[C@H](C(=O)Nc2cnccc2Oc2ccccc2)C1=O | 1,351,786,145 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][N][C][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] |
C[C@H](NC(=O)OC(C)(C)C)[C@](C)(C(=O)O)N1CC[C@@H]2CN(Cc3ccccc3)C[C@H]2C1 | 2,305,110,737 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][Ring1][S] |
O=C(N[C@H](CO)CC1OCCO1)c1cc(Br)cc(Br)c1O | 1,455,325,838 | [O][=C][Branch1][#C][N][C@H1][Branch1][Ring1][C][O][C][C][O][C][C][O][Ring1][Branch1][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O] |
CCOC(=O)O[C@@H](C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc4cccn4cn3)C[C@@H]21 | 1,790,607,881 | [C][C][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Ring1][Branch1][C][=N][Ring1][=Branch2][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2] |
CC1(C)CN(c2cnc3n2CCC3)C[C@H]1N | 1,977,749,361 | [C][C][Branch1][C][C][C][N][Branch1][=N][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C@H1][Ring1][=C][N] |
Cn1ncc(C(=O)NC[C@H](O)CNCc2ccccc2C#N)c1Cl | 1,374,617,128 | [C][N][N][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][Ring2][Ring1][=Branch1][Cl] |
CCn1nncc1CN[C@H](C)[C@H](C)NC(=O)c1cccc(C(C)C)c1 | 1,368,908,686 | [C][C][N][N][=N][C][=C][Ring1][Branch1][C][N][C@H1][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2] |
CC[C@@](CO)(CN(C)[C@H]1CCCC1(C)C)NC | 2,026,458,663 | [C][C][C@@][Branch1][Ring1][C][O][Branch1][P][C][N][Branch1][C][C][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][N][C] |
C[C@H](NC(=O)C(=O)NCC1CC1)[C@@H](C)NC(=O)Cc1ncc[nH]1 | 1,725,925,969 | [C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][C][=C][NH1][Ring1][Branch1] |
C[C@H](C(=O)O)N(Cc1ccccc1)C(=O)N1CCSC(C)(C)C1 | 2,296,892,742 | [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][S][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
CO[C@@H]1CCN([C@H](C(F)F)C2CC2)[C@H](CN)C1 | 2,020,999,212 | [C][O][C@@H1][C][C][N][Branch1][=C][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][Ring1][Ring1][C@H1][Branch1][Ring1][C][N][C][Ring1][#C] |
C[C@@]1(C2CCN([C@@H]3CCCN(Cc4cccc(C(F)(F)F)c4)C3=O)CC2)COC(=O)N1 | 1,644,539,690 | [C][C@@][Branch2][Ring2][N][C][C][C][N][Branch2][Ring1][S][C@@H1][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][P][=O][C][C][Ring2][Ring1][Branch2][C][O][C][=Branch1][C][=O][N][Ring2][Ring1][=C] |
CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1C[C@@H](O)CC1CCC=CCC1 | 1,941,826,808 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][C][C][C][C][=C][C][C][Ring1][#Branch1] |
O=C(COC(=O)[C@H](c1cccnc1)C1CCCCC1)NCC1CC1 | 869,773,993 | [O][=C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][Ring1][Ring1] |
COC[C@](C)(N)CN(C)C[C@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3C2 | 2,016,515,425 | [C][O][C][C@][Branch1][C][C][Branch1][C][N][C][N][Branch1][C][C][C][C@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
CCN(CC)CCN1CC[C@@H](CO)[C@H]1C | 385,927,517 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][C][C@@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch1][C] |
Cc1nonc1C(=O)N1CCC[C@H]1CNCCC1CCCCCC1 | 1,716,792,288 | [C][C][=N][O][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][C][C][C][C][C][C][C][Ring1][#Branch1] |
O=C(c1c[nH]nc1C1CCCCC1)N1CC[C@@H](CNCCCF)C1 | 1,266,028,776 | [O][=C][Branch1][S][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C@@H1][Branch1][#Branch1][C][N][C][C][C][F][C][Ring1][O] |
CC(C)[C@](C)(CO)NC(=O)[C@@H]1CCC(C)(C)N1 | 2,007,157,996 | [C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][#Branch1] |
C[C@H](Cc1ccco1)C(=O)N1CC[C@@]2(O)C[C@H]2C1 | 618,760,811 | [C][C@H1][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][C][C@H1][Ring1][Ring2][C][Ring1][Branch2] |
CCOC(=O)[C@@H](N)CS(=O)(=O)[C@H](C)C(=O)NCC(C)C | 2,195,338,791 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C] |
Cc1c[nH]c(CC(N)=O)c1C(=O)N[C@@H](C)c1nnc(O)n1C | 1,412,295,085 | [C][C][=C][NH1][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][C][O][N][Ring1][=Branch1][C] |
Cc1cnn(CCO[C@@H]2CNCC23CCCC3)c1 | 2,054,123,898 | [C][C][C][=N][N][Branch1][P][C][C][O][C@@H1][C][N][C][C][Ring1][Branch1][C][C][C][C][Ring1][Branch1][C][=Ring1][P] |
Cc1ccc(NCC(=O)NCC(C)C)cc1N | 228,684,962 | [C][C][=C][C][=C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][#C][N] |
COCCNCC1CCN([C@H](C)C(C)C)CC1 | 319,890,131 | [C][O][C][C][N][C][C][C][C][N][Branch1][#Branch2][C@H1][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][O] |
C[C@@H](Nc1ccccc1N(C)C)C(=O)N1CCC1 | 2,029,236,195 | [C][C@@H1][Branch1][#C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2] |
C=CCN(CCC#N)S(=O)(=O)c1[nH]cnc1Br | 867,295,977 | [C][=C][C][N][Branch1][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][Br] |
CC[C@H](C)N(C)CCn1c(C)nnc1N1CCCN(C(=O)c2cccc(Cl)c2)CC1 | 1,708,599,514 | [C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][S] |
CO[C@H]1CN[C@@H](C(=O)Nc2cc(S(C)(=O)=O)ccc2O)C1 | 160,311,830 | [C][O][C@H1][C][N][C@@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C][Ring2][Ring1][Ring1] |
Cc1cccc2c1OC[C@@H](NC(=O)NNC(=O)c1cc3c(s1)CC[C@@H](C)C3)C2 | 812,632,032 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][Ring2][Ring1][#Branch1] |
CC(C)(C)C#CC(=O)NCCCNC(=O)c1cc(-c2nn[nH]n2)c[nH]1 | 1,589,071,591 | [C][C][Branch1][C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][NH1][Ring1][#Branch2] |
CC[C@H]1C[C@H]1CCSc1nc(=N)[nH]c(=N)[nH]1 | 2,211,579,053 | [C][C][C@H1][C][C@H1][Ring1][Ring1][C][C][S][C][=N][C][=Branch1][C][=N][NH1][C][=Branch1][C][=N][NH1][Ring1][Branch2] |
C[C@H]1[C@@H](NC(=O)[C@@H]2[C@H]3[C@@H]4CC[C@@H](C4)[C@H]32)CCN1C(=O)C1(CCF)CC1 | 1,451,646,980 | [C][C@H1][C@@H1][Branch2][Ring1][=Branch1][N][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][C][C][N][Ring1][S][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1] |
C[C@@H]1OCC[C@H]1Nc1cncc(N(C)C)n1 | 381,498,944 | [C][C@@H1][O][C][C][C@H1][Ring1][Branch1][N][C][=C][N][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][=Branch2] |
CCC[C@@H]1COC[C@]1(CN)N1CC[C@@H]2C[C@@H]21 | 706,999,195 | [C][C][C][C@@H1][C][O][C][C@][Ring1][Branch1][Branch1][Ring1][C][N][N][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1] |
CC(C)Cn1cc(C(F)F)c(C(=O)N(C[C@@H](C)C(=O)O)C2CC2)n1 | 191,167,923 | [C][C][Branch1][C][C][C][N][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Ring2] |
C[C@@]1(CCC(=O)NC[C@@H]2CCCN(CC(N)=O)C2)CCC(=O)N1 | 1,418,139,638 | [C][C@@][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1] |
O=C(CC[C@H]1CCCO1)OC[C@H]1CC(=O)N(CCc2ccccc2)C1 | 80,427,566 | [O][=C][Branch1][#Branch2][C][C][C@H1][C][C][C][O][Ring1][Branch1][O][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] |
CCn1nc(Br)nc1[C@@H](OCCN)[C@@H]1C[C@H]1C(C)(C)C | 2,382,110,588 | [C][C][N][N][=C][Branch1][C][Br][N][=C][Ring1][=Branch1][C@@H1][Branch1][Branch1][O][C][C][N][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cn2c(c1[C@@H](CN)C(C)C)OCC2 | 82,945,922 | [C][C][=C][N][C][=Branch1][=C][=C][Ring1][Branch1][C@@H1][Branch1][Ring1][C][N][C][Branch1][C][C][C][O][C][C][Ring1][N] |
CCNC(=N)N(C)Cc1c(C)nn(C)c1C | 1,987,622,920 | [C][C][N][C][=Branch1][C][=N][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] |
CCCN[C@H](CC1COCCOC1)C1(O)CS(=O)(=O)C1 | 2,187,978,012 | [C][C][C][N][C@H1][Branch1][O][C][C][C][O][C][C][O][C][Ring1][#Branch1][C][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
CCc1c(Cl)ncnc1N[C@]12COC[C@@H]1C2 | 718,058,287 | [C][C][C][=C][Branch1][C][Cl][N][=C][N][=C][Ring1][#Branch1][N][C@][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
C[C@@H]1CCC[C@@H]1[C@H]1NCCC[C@@H]1C(N)=O | 1,962,600,419 | [C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C@H1][N][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][N][=O] |
CN(C)C[C@H]1C[C@@H](NCc2cc(Cl)on2)C1 | 1,984,206,292 | [C][N][Branch1][C][C][C][C@H1][C][C@@H1][Branch1][=N][N][C][C][C][=C][Branch1][C][Cl][O][N][=Ring1][=Branch1][C][Ring1][N] |
C=CCCCCCCNC(=O)N1CCO[C@@H](CNC(C)=O)C1 | 288,095,685 | [C][=C][C][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][Branch2][C][N][C][Branch1][C][C][=O][C][Ring1][O] |
CO[C@H]1CN[C@@H](COCCC2CCC2)C1 | 724,328,108 | [C][O][C@H1][C][N][C@@H1][Branch1][O][C][O][C][C][C][C][C][C][Ring1][Ring2][C][Ring1][=N] |
Cc1c(C[C@](C)(N)[C@@H]2CCCCO2)cnn1C | 705,968,892 | [C][C][=C][Branch1][P][C][C@][Branch1][C][C][Branch1][C][N][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][=N][N][Ring1][#C][C] |
C[C@@H]1C[C@@H]1[C@]1(OCCC(=O)O)CCNC[C@H]1C | 2,252,128,618 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C@][Branch1][=Branch2][O][C][C][C][=Branch1][C][=O][O][C][C][N][C][C@H1][Ring1][N][C] |
CO[C@H](CN)c1nc(C(F)(F)F)cs1 | 2,242,566,193 | [C][O][C@H1][Branch1][Ring1][C][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2] |
OC1([C@H]2Cc3ccccc3N2)CC2(CCNC2)C1 | 1,917,626,207 | [O][C][Branch1][=C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][Ring1][P] |
C[C@@H]1OC[C@H](N)[C@H]1Cc1cscc1F | 1,885,674,991 | [C][C@@H1][O][C][C@H1][Branch1][C][N][C@H1][Ring1][=Branch1][C][C][=C][S][C][=C][Ring1][Branch1][F] |
Cc1nc(S(=O)(=O)NCCC(=O)NCCCNc2ccc(C(F)(F)F)cn2)cn1C | 511,238,668 | [C][C][=N][C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][N][Ring2][Ring1][N][C] |
Cn1cnc(CCN=[S@@](N)(=O)C(C)(C)C)c1 | 404,714,135 | [C][N][C][=N][C][Branch2][Ring1][Ring1][C][C][N][=S@@][Branch1][C][N][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C] |
CCCN[C@@H]1C[C@H](C)N(C(=O)[C@H]2C[C@@H](F)C2)C1 | 2,307,189,189 | [C][C][C][N][C@@H1][C][C@H1][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][F][C][Ring1][Branch1][C][Ring1][=N] |
Cc1cc(C)n2c(C=NNC(=O)c3ccc4ccccc4n3)cnc2n1 | 755,464,035 | [C][C][C][=C][Branch1][C][C][N][C][Branch2][Ring1][=Branch1][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][=C][N][=C][Ring2][Ring1][Ring2][N][=Ring2][Ring1][=Branch2] |
CN(C[C@H]1COCCCO1)OCC(F)(F)F | 1,975,495,030 | [C][N][Branch1][O][C][C@H1][C][O][C][C][C][O][Ring1][#Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F] |
C[C@@H](C(=O)NCC1CCCCC1)N1CCC[C@@H](c2ccncn2)C1 | 373,939,935 | [C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Ring1][N] |
Cc1cccc(Cl)c1C(=O)NCCNC(=O)[C@H]1Cc2ccccc21 | 1,703,292,292 | [C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2] |
Cn1c([C@H](NC(=O)Nc2ccc(N3CCCCC3)cc2)c2ccccc2)nc2ccccc21 | 726,270,482 | [C][N][C][Branch2][Ring2][Branch1][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][S] |
C[C@@H]1CN(C2CC2)CCN1CC[C@H](N)C1CC1 | 402,703,759 | [C][C@@H1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][N][Ring1][=Branch2][C][C][C@H1][Branch1][C][N][C][C][C][Ring1][Ring1] |
CC(C)CCOC(=O)[C@@H](C)S(=O)[C@H](C)C(=O)OCCC(C)C | 586,376,000 | [C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C] |
COC(=O)[C@H]1CNC(=O)CN1S(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1 | 447,930,204 | [C][O][C][=Branch1][C][=O][C@H1][C][N][C][=Branch1][C][=O][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] |
CC(C)OCCCN1CC[C@@]2(CCCCN(C(=O)C(F)F)C2)C1 | 1,724,122,665 | [C][C][Branch1][C][C][O][C][C][C][N][C][C][C@@][Branch2][Ring1][Ring2][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][F][F][C][Ring1][N][C][Ring1][S] |
CCOC(=O)N[C@@H](CC(C)C)Cn1c([C@H]2CCOC2)nnc1N1CCS(=O)(=O)CC1 | 1,296,394,041 | [C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][N][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] |
CCn1c(S)nnc1N1CC(F)(F)C[C@H]1C | 1,981,237,478 | [C][C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][N][C][C][Branch1][C][F][Branch1][C][F][C][C@H1][Ring1][#Branch1][C] |
CC[C@@H]1CNC[C@H]1COCCO[C@H]1CCOC1 | 1,911,475,273 | [C][C][C@@H1][C][N][C][C@H1][Ring1][Branch1][C][O][C][C][O][C@H1][C][C][O][C][Ring1][Branch1] |
COC[C@@H](NC(=O)C(=O)NC[C@@H](c1cccs1)N1CCC(C)CC1)c1ccccc1 | 574,885,762 | [C][O][C][C@@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(=O)C[C@H](C)C(=O)N1CCC(N2CCC(NC(=O)C[C@@H](N)c3cccnc3)CC2)CC1 | 1,834,763,986 | [C][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#C][N][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2] |
O[C@@H]1CN(C2CC2)C[C@H]1N[C@H]1CCCC12CC2 | 1,950,787,298 | [O][C@@H1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C@H1][Ring1][Branch2][N][C@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
NC(=O)c1cc(Cl)ccc1NC[C@H](O)CF | 1,917,235,956 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C@H1][Branch1][C][O][C][F] |
CN(C)C(=O)CN(CC(F)(F)F)C(=O)CN1CC=C(c2cccc3ccccc23)CC1 | 1,190,627,095 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C][N][C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][S] |
CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)c2cccc3cnccc23)cs1 | 750,362,443 | [C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring1] |
COc1cc(C#N)ccc1OC(=O)CS(=O)(=O)C(C)(C)C | 270,913,518 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cc(N)ccc1S(=O)(=O)NCC(C)C | 37,054,618 | [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C] |
COCCSc1ccc([N+](=O)[O-])cc1C(=O)N1CCCN(c2ccc(OC)cc2)CC1 | 763,963,026 | [C][O][C][C][S][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][#C] |
CCN(Cc1ccccc1)C(=O)CNC(=O)c1cn(-c2nc(C)cc(C)n2)nc1C(C)C | 463,166,220 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][N][=C][Ring1][=N][C][Branch1][C][C][C] |
CCCCN(C)C(=O)c1[nH]nc(Cl)c1CN1CC[C@@H](c2nc(-c3ccccn3)no2)C1 | 1,853,506,754 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][C][N][C][C][C@@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][S] |
C#CCN1CCC(C(=O)N2CC[C@H](NCc3cnon3)[C@H](C)C2)CC1 | 1,036,312,214 | [C][#C][C][N][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#Branch2][N][C][C][C][=N][O][N][=Ring1][Branch1][C@H1][Branch1][C][C][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1] |
CCOC(=O)[C@H](N)C[C@H]1CC[C@@H](C2CC2)O1 | 715,407,192 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C@H1][C][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][Branch2] |