smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
CO[C@@H](CNC(=O)OC(C)(C)C)CC(=O)N(Cc1ccc(F)cc1)CC1CC1 | 1,586,128,098 | [C][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring1] |
Cc1noc(C)c1CCn1c(C(=O)NC(C)C)nnc1N1CCN(C)C(=O)[C@@H]1C | 1,751,947,556 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][N][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][Ring1][O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][Branch2][C] |
COC(=O)c1ccc(OCCNC(=O)Nc2ccccc2S(C)(=O)=O)cc1 | 609,422,534 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][#Branch1] |
c1cncc(-c2cn3nc(NCc4ccnc(N5CCCC5)c4)sc3n2)c1 | 302,103,509 | [C][=C][N][=C][C][Branch2][Ring2][Branch1][C][=C][N][N][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O][S][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O] |
COC(=O)[C@@]1(c2ccccc2)CCN(C(=O)[C@H](C)NC(=O)c2ccccc2)C1 | 583,279,825 | [C][O][C][=Branch1][C][=O][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
COCCN(C(=O)[C@@H](C)S(=O)(=O)C1CCOCC1)[C@H](C)c1ccccc1 | 481,557,613 | [C][O][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C=C[C@@H](CC)CC(=O)NC1(C)CCN(Cc2c(C)nnn2CC)CC1 | 1,733,360,011 | [C][=C][C@@H1][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][Branch1][=C][C][C][=C][Branch1][C][C][N][=N][N][Ring1][=Branch1][C][C][C][C][Ring1][S] |
C[C@H](CCCCO)NC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1 | 650,707,183 | [C][C@H1][Branch1][=Branch1][C][C][C][C][O][N][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CC(C)(Cc1ccccc1)C(=O)NC[C@H]1CCN(C(=O)c2scnc2C2CC2)[C@@H]1c1cccnc1 | 1,803,019,314 | [C][C][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C@@H1][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1cc2cccc(C(=O)N3CCC([C@@H]4CCCCN4C(=O)c4ccc5c(c4)CCN5C)CC3)c2[nH]1 | 1,828,240,923 | [C][C][=C][C][=C][C][=C][C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=N][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][S][NH1][Ring2][Ring2][Ring1] |
Cc1ccc(C)n1-c1sccc1C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1 | 120,680,044 | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][O] |
Cc1cc(N2[C@H]3CC[C@@H]2C[C@@H]3NC(=O)c2cc[nH]c2C2CCC2)nc(CO)n1 | 1,055,199,844 | [C][C][=C][C][Branch2][Ring1][=C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][C][C][Ring1][Ring2][=N][C][Branch1][Ring1][C][O][=N][Ring2][Ring1][O] |
CO[C@H]1c2ccccc2C[C@H]1NC(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N | 1,683,237,082 | [C][O][C@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][N][C][#N] |
CC[C@H](O)CN(Cc1ccccc1)C(=O)NC[C@H](C)N1CCc2ccccc2C1 | 435,908,992 | [C][C][C@H1][Branch1][C][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
C=C(C)CCC(=O)N[C@H]1CC12CCN(C(=O)c1ccncc1)CC2 | 1,744,169,362 | [C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C][Ring1][Ring1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=C] |
COc1ccc(NC(=O)C(=O)N[C@H](C)CCc2ccc(O)cc2)c2cccnc12 | 67,327,781 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring2][Ring1][O][Ring1][=Branch1] |
O=C(CN1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2)Nc1cccc(F)c1 | 1,096,042,337 | [O][=C][Branch2][Ring1][=N][C][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
C=C(C)CCS[C@H]1CC[C@@H]1N | 1,887,479,169 | [C][=C][Branch1][C][C][C][C][S][C@H1][C][C][C@@H1][Ring1][Ring2][N] |
O=C(Nc1ccc(C(=O)N2CCOCC2)c(F)c1)N1CC[C@H](c2ccccc2)C1 | 189,541,507 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][#C][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] |
CC(C)C[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H]1COCCN1CC(F)F | 1,443,911,722 | [C][C][Branch1][C][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][C][Branch1][C][F][F] |
Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)CCn1cc([N+](=O)[O-])nc1C | 61,161,872 | [C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N][=C][Ring1][Branch2][C] |
COc1cc(CCNC(=O)c2cccc(NC(=O)c3cccnc3)c2)ccc1O | 604,084,026 | [C][O][C][=C][C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][=C][C][=C][Ring2][Ring1][#Branch2][O] |
COCCCNC(=O)[C@H](C)N1CCN(c2nnc(C3CCC3)n2Cc2cc(C)no2)CC1 | 1,316,050,431 | [C][O][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][N][Branch2][Ring1][O][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1] |
O=C([C@H]1CC1(F)F)N1CC2(CCCN2C(=O)Cc2ccc3c(c2)CCCO3)C1 | 1,843,919,401 | [O][=C][Branch1][#Branch2][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][N][C][C][Branch2][Ring1][N][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][Branch1] |
CC1(C(=O)NC[C@@H]2CCN(C(=O)[C@@H]3CCCc4c3[nH]c3ccc(Cl)cc43)[C@H]2c2cccnc2)CC1 | 1,806,154,986 | [C][C][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C@@H1][C][C][C][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1][C@H1][Ring2][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring2][C] |
CC[C@@H](C)NC(=O)[C@@H](C)NS(=O)(=O)c1cnc(Cl)c(Br)c1 | 885,381,902 | [C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2] |
O=C1[C@@H](N2CCC[C@H](Oc3ncccc3F)C2)CCCN1Cc1ccccc1 | 785,833,308 | [O][=C][C@@H1][Branch2][Ring1][Branch1][N][C][C][C][C@H1][Branch1][O][O][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C][C][C][C][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)N[C@H](C)[C@@H]3CN(C)CCO3)n(C)c2)C1 | 676,257,589 | [C][C@@H1][C][C][C][N][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][N][Branch1][C][C][C][=Ring2][Ring1][C][C][Ring2][Ring1][O] |
C=C[C@@H](NC[C@@H](CC(C)C)OC)C(=O)O | 1,609,272,202 | [C][=C][C@@H1][Branch1][=C][N][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][O][C][C][=Branch1][C][=O][O] |
Cc1nn(C)c(Br)c1[C@H](CC#CC1CCCC1)NN | 2,274,122,696 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C@H1][Branch1][O][C][C][#C][C][C][C][C][C][Ring1][Branch1][N][N] |
O=C(/C=C/C1CC1)N1CC2(CCCN2C(=O)c2c(Cl)ccc(Cl)c2O)C1 | 1,845,475,813 | [O][=C][Branch1][Branch2][/C][=C][/C][C][C][Ring1][Ring1][N][C][C][Branch2][Ring1][#Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][C][Ring2][Ring1][Ring1] |
COc1cc(CNC(=O)[C@H]2CCO[C@H]2CNC(=O)OC(C)(C)C)ccc1OCC(N)=O | 1,630,265,244 | [C][O][C][=C][C][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C@H1][C][C][O][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Branch2][O][C][C][Branch1][C][N][=O] |
CCCCOC1CCN([C@H](C)C(=O)NCC(=O)Nc2c(C)cccc2C)CC1 | 464,849,048 | [C][C][C][C][O][C][C][C][N][Branch2][Ring1][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][#Branch1] |
CC(=O)N[C@H](C)C(=O)N1CCOC[C@@]2(CN(C(=O)c3cccnc3C)CCO2)C1 | 1,834,043,127 | [C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][O][Ring1][#C][C][Ring2][Ring1][Branch1] |
COc1cc(OC)cc(N2CC[C@@H](N3C[C@@H](C)OC4(CCOCC4)C3)C2=O)c1 | 333,247,536 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][S][N][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][C@@H1][Branch1][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][C][Ring1][P][=O][=C][Ring2][Ring1][#Branch2] |
C#CCC[C@@](C)(CN)c1ccccc1 | 405,173,648 | [C][#C][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C=CCCCC(=O)N(C)[C@@H](CNC(=O)c1c(C)noc1C)C1CC1 | 1,735,166,020 | [C][=C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][C][Ring1][Ring1] |
O=C(Nc1cccc(CN2CCCC2=O)c1)N[C@@H]1COc2ccccc2[C@H]1O | 808,815,942 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N][N][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][O] |
CC(C)OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc2ccoc2c1 | 1,799,969,135 | [C][C][Branch1][C][C][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][C][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2] |
CCOc1ccccc1N1CCN(Cn2ncc3cc(C(=O)OC)ccc32)CC1 | 919,936,320 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][#Branch1][C][N][N][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][Ring1][=N][C][C][Ring2][Ring1][Ring2] |
CN1CCN(C(=O)Nc2cc3c(nc2O)CCCC3)C[C@@H]1Cc1ccccc1 | 650,262,528 | [C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][=Branch2][C][C@@H1][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2-n2ccc(C(N)=O)n2)c1C | 509,647,150 | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][Branch2][=C][Ring2][Ring1][#Branch2][C] |
CC(C)c1nn(C)cc1NCc1cc(I)cc([N+](=O)[O-])c1 | 554,976,952 | [C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][C][=C][C][Branch1][C][I][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2] |
C=C(C)CN(C)[C@H](C)[C@@H]1CCCOC1 | 1,956,632,839 | [C][=C][Branch1][C][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][C][C][C][O][C][Ring1][=Branch1] |
C[C@H]1CN(C(=O)C(=O)Nc2ccc(F)cc2C(F)(F)F)C[C@@](C)(C(F)F)O1 | 664,688,741 | [C][C@H1][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][F][F][O][Ring2][Ring1][#Branch2] |
O=C(CC(F)(F)C(=O)O)N1CCC([C@H]2CCCCN2C(=O)COCCO)CC1 | 1,830,369,830 | [O][=C][Branch1][=C][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O][N][C][C][C][Branch2][Ring1][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][O][C][C][Ring2][Ring1][Ring1] |
Cc1cccc2c1N1C[C@@H](C#N)C[C@@H]1C2 | 260,749,320 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][Ring1][C][#N][C][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2] |
NC(=O)c1ccc(C(=O)N2CCOC[C@]3(C2)CN(C(=O)[C@@H]2C[C@@H]2F)CCO3)cc1 | 1,832,131,907 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][F][C][C][O][Ring1][=N][C][=C][Ring2][Ring1][#Branch2] |
CCCN(CCC#N)CCc1cccnc1 | 1,980,725,268 | [C][C][C][N][Branch1][Branch1][C][C][C][#N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
COc1cccc(C(=O)c2ccc(C(=O)OCC(=O)NC[C@@H]3CCCO3)cc2)c1 | 781,245,540 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O] |
Cc1nccn1CCCC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)COCCO)[C@H]2C1 | 1,789,918,915 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][N][C][N][C][=Branch1][C][=O][C][O][C][C][O][C@H1][Ring1][=C][C][Ring2][Ring1][C] |
CCN(C#N)c1ccc(F)c(C#N)c1 | 334,663,661 | [C][C][N][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2] |
C=C[C@@H](CO)NC(=O)Nc1ccc(F)c(F)c1 | 349,909,713 | [C][=C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] |
C=CC(C)(C)C(=O)N(C)CCOCCN(C)C(=O)c1ccc(C)cc1 | 1,719,588,219 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
Cc1ccc(Cl)c2c1N(S(=O)(=O)C[C@@]1(OC(C)C)CCOC1)CCC2 | 1,475,369,782 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][O][C][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring1] |
CO[C@H](C)c1noc(CN2CCCN(Cc3nc4ccccc4n3C)CC2)n1 | 177,468,475 | [C][O][C@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=N][C][N][C][C][C][N][Branch1][S][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2] |
NN[C@H](C#Cc1cccc(Br)c1)[C@H]1CC2(CCC2)CO1 | 2,296,231,832 | [N][N][C@H1][Branch1][=C][C][#C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][O][Ring1][Branch2] |
Cc1nn(C)c(Br)c1C(=O)NC1CCC(O)(c2cccnc2)CC1 | 800,941,944 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] |
Cc1cc(C(=O)N2CCOC[C@]3(CN(C(=O)CCn4ccnn4)CCO3)C2)n[nH]1 | 1,840,447,693 | [C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch2][Ring1][#Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][=C][N][=N][Ring1][Branch1][C][C][O][Ring1][#C][C][Ring2][Ring1][Branch1][=N][NH1][Ring2][Ring1][N] |
C[C@@H](NCC1(N2CCCCC2)CCN(C)CC1)c1ccc(N2CCCCC2)c(F)c1 | 766,198,934 | [C][C@@H1][Branch2][Ring1][Branch2][N][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][Branch1][C][C][C][C][Ring1][=N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=N] |
CCOC(=O)[C@@H]1CCCN(C(=O)CN(C)C(=O)Cc2cccc(Cl)c2)C1 | 67,923,821 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] |
CCC(=O)N(C)c1ccc(NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1 | 1,522,459,202 | [C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][=Branch1] |
C[C@@H](Nc1nc(Cl)c(C#N)s1)c1ccc(Cl)c(F)c1 | 1,322,546,507 | [C][C@@H1][Branch1][S][N][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][#N][S][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] |
C=C[C@H](C)ONC(=O)c1cnc(OC2CCOCC2)c(Cl)c1 | 846,554,321 | [C][=C][C@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][O][C][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=C] |
Cc1cc(CCNC(=O)c2ccc(S(=O)(=O)C3CC3)cc2)c(C)n1-c1ccccc1 | 1,438,177,095 | [C][C][=C][C][Branch2][Ring1][=C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][=C][Branch1][C][C][N][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cccc(COCCNC(=O)N[C@@H](C)c2ccccc2-n2cccn2)c1 | 120,242,992 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][O][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][O] |
C#CCCCCC(=O)N1CC=C(CNC(=O)C(C)(C)C2CC2)CC1 | 1,718,878,877 | [C][#C][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][C][Ring1][S] |
Cc1cc(C(=O)OCc2ccn(-c3cccc(F)c3)n2)ccc1N1CCNC1=O | 748,870,842 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][N][=C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][C][Ring1][Branch1][=O] |
CN(CC(C)(C)S(C)(=O)=O)C(=O)C(=O)N(CC(C)(C)C)CC(C)(C)C | 1,119,008,151 | [C][N][Branch1][P][C][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C] |
O=C(OCC(=O)N(CC(F)(F)F)c1ccc(Cl)cc1)[C@@H]1C[C@]12CCOC2 | 1,323,952,271 | [O][=C][Branch2][Ring1][=C][O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1] |
CCCCN(C(=O)COC(=O)c1cc(C(N)=O)cs1)[C@@H]1CCS(=O)(=O)C1 | 920,602,296 | [C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
C=CCC1(CN[C@]23CCCC[C@@H]2C3)CNC1 | 722,916,464 | [C][=C][C][C][Branch1][=C][C][N][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][N][C][Ring1][=N] |
COC(=O)c1c(F)ccc(NC(=O)c2sc([C@H]3CCOC3)nc2C)c1F | 602,344,466 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][F] |
COCCn1cc(CNC(=O)CC(C)(C)NC(=O)OCc2ccccc2)c(O)nc1=O | 1,636,522,013 | [C][O][C][C][N][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C][Ring2][Ring1][#Branch2][=O] |
COc1ccc(CN2CCN(C(=O)CN3CC[C@H]4OCC(=O)N[C@@H]4C3)CC2)cc1 | 1,653,809,339 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][C][C@H1][O][C][C][=Branch1][C][=O][N][C@@H1][Ring1][#Branch1][C][Ring1][O][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O] |
C=CCN[C@H]1C[C@@H](NC(=O)c2cccc(C)n2)C1 | 1,021,833,553 | [C][=C][C][N][C@H1][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][Ring1][=C] |
C[C@@H](Oc1ccc(Cl)c(Cl)c1)c1nc([C@H]2CCS(=O)(=O)C2)no1 | 545,701,619 | [C][C@@H1][Branch1][S][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=N][C][Branch1][=C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][O][Ring1][N] |
Cc1cc(C)cc(CC(=O)Nc2ccc(CN3CCC[C@H](C(N)=O)C3)cc2)c1 | 667,834,322 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][N][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][=C][Ring1][S][=C][Ring2][Ring1][O] |
O=C(Nc1cncc(Br)c1)NC1CCC(N2CCNCC2)CC1 | 333,077,186 | [O][=C][Branch1][=N][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][N] |
Cn1c(CCC2CCCC2)nnc1N1CCC(OC[C@@H]2CCCCO2)CC1 | 1,340,008,559 | [C][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][N][N][C][C][C][Branch1][O][O][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C] |
CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1CC(c2cc(F)ccc2F)=NO1 | 732,630,022 | [C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=N][O][Ring1][=N] |
CC#CCN(C)C(=O)CCc1cncc(F)c1 | 341,020,823 | [C][C][#C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
C[C@@H]1[C@@H](C)N(C(=O)Nc2cc(Cl)cc3c2OCC(=O)N3)[C@H](C)C(=O)N1C | 640,134,178 | [C][C@@H1][C@@H1][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch2][C] |
COc1cc(/C=C/c2nc3ccccc3c(-c3ccccc3)c2CC(=O)O)ccc1OCC(=O)O | 747,099,947 | [C][O][C][=C][C][Branch2][Ring1][P][/C][=C][/C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][N][O][C][C][=Branch1][C][=O][O] |
O=C1NCCN(S(=O)(=O)CCOc2ccccc2)[C@H]1c1ccccc1Cl | 579,056,171 | [O][=C][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
C[C@@H](NS(C)(=O)=O)c1nnc(N2CCS(=O)(=O)C3(CCCCC3)C2)n1C | 508,233,066 | [C][C@@H1][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][N][Ring2][Ring1][C][C] |
CCc1occc1C(=O)N1CCOC[C@@H]1c1c(C)nn(CC(F)(F)F)c1C | 370,528,184 | [C][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Ring1][O][C] |
COc1cccc2[nH]cc(C(=O)Nc3cc([C@@H]4CCCCN4C(=O)c4ccc5cc[nH]c5c4)[nH]n3)c12 | 1,821,489,882 | [C][O][C][=C][C][=C][C][NH1][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][NH1][N][=Ring2][Ring1][=Branch1][C][Ring2][Ring2][C][=Ring2][Ring1][=C] |
C=C/C=C/CCNC(=O)[C@@H]1CCO[C@H]1C=C | 881,566,469 | [C][=C][/C][=C][/C][C][N][C][=Branch1][C][=O][C@@H1][C][C][O][C@H1][Ring1][Branch1][C][=C] |
N#Cc1ccc(-c2nc(-c3ccncc3)no2)cn1 | 115,179,364 | [N][#C][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][=N][Ring1][P] |
C[C@@H](CCOCc1ccccc1)NCc1ccc(C(=O)N2CCOCC2)cc1 | 876,907,460 | [C][C@@H1][Branch1][=N][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] |
CCOC(=O)c1cnn2c(C(=O)N[C@@]3(C(=O)O)CCCC(C)(C)C3)ccnc12 | 1,605,579,738 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][O][=C][C][=N][C][=Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] |
C[C@H](NC(=O)C(=O)N1CCC[C@H](c2nc(N(C)C)no2)C1)[C@H](C)N1CCOCC1 | 561,366,293 | [C][C@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][O][Ring1][Branch2][C][Ring1][=C][C@H1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1] |
Cn1cnnc1[C@@H]1CCCN1Cc1c[nH]nc1-c1ccc(Br)s1 | 529,528,835 | [C][N][C][=N][N][=C][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1] |
O=S(=O)(Cc1cc(F)ccc1Cl)NCc1ccc(-n2ccnc2)c(F)c1 | 1,666,655,715 | [O][=S][=Branch1][C][=O][Branch1][=C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N] |
C[C@H]1CN(C(=O)C(=O)Nc2cccc(Oc3ccccn3)c2)CCC1(F)F | 290,797,211 | [C][C@H1][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][C][C][C][Ring2][Ring1][Branch2][Branch1][C][F][F] |
C[C@H](CC(=O)NS(=O)(=O)c1cnc2c(cnn2C)c1)NC(=O)c1ccccc1 | 1,320,748,209 | [C][C@H1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cnc(Cl)c(NC(=O)C(=O)NC[C@@H]2CCC[C@H](C(F)(F)F)C2)c1 | 787,889,938 | [C][C][=C][N][=C][Branch1][C][Cl][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch2] |
CC(C)C[C@@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1cc[nH]n1 | 546,175,695 | [C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=Ring1][Branch1] |
N#CC1(C(=O)N2CCCC23CN(C(=O)CCCCc2ccc(F)c(Br)c2)C3)CCC1 | 1,846,974,445 | [N][#C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][Ring2][Ring1][C][C][C][C][Ring2][Ring1][N] |
Subsets and Splits