0 B7R0.9 CC(C)(O)CC(=O)O C20827 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.9 CC(O)C[N+](C)(C)C C02224 [0,0,0,0,0,0|1,0,2]=3 2 B7R0.9 C[As+](C)(C)CC(=O)[O-] C19331 [0,0,0,0,0,0|0,1,0]=1 3 B7R0.9 C[N+](C)(C)CC(=O)[O-] C00719 [0,0,0,0,0,0|0,0,0]=0 4 B7R0.9 C[N+](C)(C)CC(O)O C07345 [0,0,0,0,0,0|0,0,3]=3 5 B6R0.2 CC(=O)CC(=O)O C00164 [1,0,0,0,0,0|2,0,1]=4 6 B6R0.2 CC(=O)CC(=O)[O-] C17688 [1,0,0,0,0,0|2,0,0]=3 7 B6R0.2 CC(=O)CC(C)=O C15499 [1,0,0,0,0,0|3,0,0]=4 8 B6R0.2 CC(=O)CC(C)C C19263 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.2 CC(=O)CC(N)=O C11106 [1,0,0,0,0,0|3,0,0]=4 10 B6R0.2 CC(C)CC(=O)O C08262 [1,0,0,0,0,0|1,0,1]=3 11 B6R0.2 CC(O)CC(N)=O C11109 [1,0,0,0,0,0|3,0,0]=4 12 B6R0.2 CN(C)CC(=O)O C01026 [1,0,0,0,0,0|0,0,2]=3 13 B6R0.2 C[C@@H](O)CC(=O)O C01089 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.2 C[C@H](O)CC(=O)O C03197 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.2 C[S+](C)CC(=O)O C03392 [1,0,0,0,0,0|1,0,1]=3 16 B6R0.5 C[N+](C)(C)CC=O C00576 [1,0,0,0,0,0|0,0,0]=1 17 B6R0.5 C[N+](C)(C)CCCl C18585 [1,0,0,0,0,0|1,0,1]=3 18 B6R0.5 C[N+](C)(C)CCO C00114 [1,0,0,0,0,0|0,0,2]=3 19 B8R0.27 CC(C)(O)C(O)C(=O)O C04039 [0,1,0,0,0,0|2,0,1]=4 20 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O C04272 [0,1,0,0,0,0|2,0,1]=4 21 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O C07418 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.7 CC(C)(N)C(=O)O C03665 [0,0,0,0,1,0|2,0,1]=4 23 B6R0.7 CC(C)(O)C(=O)O C21297 [0,0,0,0,1,0|2,0,1]=4 24 B8R0.29 C[N+](C)(C)CCC(=O)[O-] C08263 [0,0,0,0,0,1|0,0,0]=1 25 B5R0.1 CC(C)=CC=O C07330 [2,0,0,0,0,0|1,0,1]=4 26 B5R0.1 CC(C)CC=O C07329 [2,0,0,0,0,0|1,0,0]=3 27 B5R0.1 CCCC(=O)O C00246 [2,0,0,0,0,0|1,0,1]=4 28 B5R0.1 CCCC(C)=O C01949 [2,0,0,0,0,0|2,0,0]=4 29 B5R0.1 CNCC(=O)O C00213 [2,0,0,0,0,0|0,0,2]=4 30 B5R0.1 CSCC(=O)O C03173 [2,0,0,0,0,0|1,0,1]=4 31 B5R0.4 CC(C)(O)C=O C21291 [2,0,0,0,0,0|2,0,0]=4 32 B7R0.16 CC(C)C(N)C(=O)O C16436 [1,1,0,0,0,0|1,0,1]=4 33 B7R0.16 CC(C)[C@@H](N)C(=O)O C06417 [1,1,0,0,0,0|1,0,1]=4 34 B7R0.16 CC(C)[C@H](N)C(=O)O C00183 [1,1,0,0,0,0|1,0,1]=4 35 B9R0.77 C[N+](C)(C)CCP(=O)(O)O C06459 [0,1,0,0,0,1|1,0,1]=4 36 B9R0.32 CC(C)(CO)[C@@H](O)C(=O)O C00522 [0,2,0,0,0,0|1,0,1]=4 37 B9R1.138 CC1(C)COC(=O)[C@@H]1O C01012 [0,1,0,1,0,0|1,0,1]=4 38 B9R1.125 CCC1(C)COC(=O)C1 C13717 [0,1,0,1,0,0|1,0,1]=4 39 B5R0.5 CC(=O)N(C)C C20339 [1,0,0,0,1,0|1,0,1]=4 40 B5R0.5 CC(C)C(=O)O C02632 [1,0,0,0,1,0|1,0,1]=4 41 B5R0.5 CC(C)[N+](=O)[O-] C02116 [1,0,0,0,1,0|2,0,0]=4 42 B5R0.5 CN(C)C(=O)Cl C19175 [1,0,0,0,1,0|1,0,1]=4 43 B7R0.6 CC(C)CCC(=O)O C21399 [1,0,0,0,0,1|1,0,1]=4 44 B7R0.6 C[S+](C)CCC(=O)[O-] C04022 [1,0,0,0,0,1|1,0,0]=3 45 B9R0.56 CC(=O)OCC[N+](C)(C)C C01996 [0,0,0,0,0,2|1,0,0]=3 46 B9R0.56 CC(=O)OCC[N+](C)(C)C C08201 [0,0,0,0,0,2|1,0,0]=3 47 B9R0.56 C[N+](C)(C)CCCC(=O)O C01181 [0,0,0,0,0,2|0,0,1]=3 48 B9R0.56 C[N+](C)(C)C\C=C\C(=O)[O-] C04114 [0,0,0,0,0,2|0,0,0]=2 49 B9R0.56 [*]C(=O)OCC[N+](C)(C)C C01777 [0,0,0,0,0,2|1,0,0]=3