0 B7R0.9 CC(=O)CC(C)(C)O CHEBI:55381 [0,0,0,0,0,0|0,1,2]=3 1 B7R0.9 CC(=O)CC(C)(C)S CHEBI:77856 [0,0,0,0,0,0|0,0,2]=2 2 B7R0.9 CC(C)(C)CC(=O)O CHEBI:38647 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.9 CC(C)(CC(=O)O)O CHEBI:37084 [0,0,0,0,0,0|1,1,1]=3 4 B7R0.9 CC(C)(CC(=O)[O-])O CHEBI:82957 [0,0,0,0,0,0|1,1,2]=4 5 B7R0.9 CC(C)CC(C)(C)C CHEBI:62805 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.9 CC(C)O[Si](C)(C)C CHEBI:76336 [0,0,0,0,0,0|3,1,0]=4 7 B7R0.9 CC(CC(C)(C)O)O CHEBI:62995 [0,0,0,0,0,0|0,1,0]=1 8 B7R0.9 CC(CP(=O)(O)O)O CHEBI:1171 [0,0,0,0,0,0|3,1,0]=4 9 B7R0.9 CC(C[N+](C)(C)C)O CHEBI:17059 [0,0,0,0,0,0|2,0,0]=2 10 B7R0.9 C[C@@H](CC(C)(C)O)O CHEBI:44224 [0,0,0,0,0,0|0,1,0]=1 11 B7R0.9 C[C@@H](CP(=O)(O)O)O CHEBI:45410 [0,0,0,0,0,0|3,1,0]=4 12 B7R0.9 C[C@@H](CP(=O)(O)[O-])O CHEBI:62246 [0,0,0,0,0,0|3,1,0]=4 13 B7R0.9 C[N+](C)(C)CC(=O)O CHEBI:41139 [0,0,0,0,0,0|3,0,1]=4 14 B7R0.9 C[N+](C)(C)CC(O)O CHEBI:15870 [0,0,0,0,0,0|3,0,0]=3 15 B6R0.2 CC(C)CC(=O)O CHEBI:28484 [1,0,0,0,0,0|1,0,1]=3 16 B6R0.2 CC(C)CC(=O)[O-] CHEBI:48942 [1,0,0,0,0,0|1,0,2]=4 17 B6R0.2 CC(CC(=O)O)N CHEBI:37081 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.2 CC(CC(=O)O)O CHEBI:20067 [1,0,0,0,0,0|1,1,1]=4 19 B6R0.2 CC(CC(=O)[O-])O CHEBI:113373 [1,0,0,0,0,0|1,1,1]=4 20 B6R0.2 CC(CC(=O)[O-])O CHEBI:37054 [1,0,0,0,0,0|1,1,1]=4 21 B6R0.2 CN(C)CC(=O)O CHEBI:17724 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.2 C[C@@H](CC(=O)O)O CHEBI:17290 [1,0,0,0,0,0|1,1,1]=4 23 B6R0.2 C[C@@H](CC(=O)[O-])O CHEBI:11047 [1,0,0,0,0,0|1,1,1]=4 24 B6R0.2 C[C@H](CC(=O)O)O CHEBI:17066 [1,0,0,0,0,0|1,1,1]=4 25 B6R0.2 C[C@H](CC(=O)[O-])O CHEBI:10983 [1,0,0,0,0,0|1,1,1]=4 26 B6R0.2 C[S+](C)CC(=O)O CHEBI:4623 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.5 C[As+](C)(C)CCO CHEBI:134092 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.5 C[N+](C)(C)CCO CHEBI:133341 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.5 C[N+](C)(C)CCO CHEBI:15354 [1,0,0,0,0,0|2,0,0]=3 30 B6R0.5 C[N+](C)([11CH3])CCO CHEBI:72321 [1,0,0,0,0,0|2,0,0]=3 31 B6R0.5 C[N+](C)([11CH3])CCO CHEBI:72322 [1,0,0,0,0,0|2,0,0]=3 32 B8R0.27 CC(C)(C(C(=O)O)N)S CHEBI:50868 [0,1,0,0,0,0|1,0,1]=3 33 B8R0.27 CC(C)(C(C(=O)O)O)O CHEBI:15689 [0,1,0,0,0,0|1,1,1]=4 34 B8R0.27 CC(C)(C)C(C(=O)O)N CHEBI:72770 [0,1,0,0,0,0|2,0,1]=4 35 B8R0.27 CC(C)([C@@H](C(=O)O)N)S CHEBI:50869 [0,1,0,0,0,0|1,0,1]=3 36 B8R0.27 CC(C)([C@H](C(=O)O)N)S CHEBI:7959 [0,1,0,0,0,0|1,0,1]=3 37 B8R0.27 CC(C)([C@H](C(=O)O)O)O CHEBI:15684 [0,1,0,0,0,0|1,1,1]=4 38 B6R0.7 CC(C)(C(=O)O)N CHEBI:27971 [0,0,0,0,1,0|2,0,1]=4 39 B6R0.7 CC(C)(C(=O)O)O CHEBI:50129 [0,0,0,0,1,0|1,1,1]=4 40 B6R0.7 CC(C)(C)C(=O)O CHEBI:45133 [0,0,0,0,1,0|2,0,1]=4 41 B8R0.29 CC(C)NCC(C)(C)N CHEBI:84265 [0,0,0,0,0,1|2,0,0]=3 42 B5R0.1 C(CS)C(=O)O CHEBI:44111 [2,0,0,0,0,0|1,0,1]=4 43 B5R0.1 CC(=C)CCO CHEBI:62898 [2,0,0,0,0,0|0,0,2]=4 44 B5R0.1 CC(=CCO)C CHEBI:16019 [2,0,0,0,0,0|0,0,2]=4 45 B5R0.1 CC(=O)CCO CHEBI:41268 [2,0,0,0,0,0|0,1,1]=4 46 B5R0.1 CC(C)CC=O CHEBI:16638 [2,0,0,0,0,0|0,0,2]=4 47 B5R0.1 CC(C)CCN CHEBI:43689 [2,0,0,0,0,0|1,0,0]=3 48 B5R0.1 CC(C)CCO CHEBI:15837 [2,0,0,0,0,0|0,0,0]=2 49 B5R0.1 CC(C)CNO CHEBI:131928 [2,0,0,0,0,0|1,0,0]=3 50 B5R0.1 CC(C)\C=C\O CHEBI:77922 [2,0,0,0,0,0|0,0,2]=4 51 B5R0.1 CC(C)\C=N/O CHEBI:61144 [2,0,0,0,0,0|1,0,1]=4 52 B5R0.1 CC(C)\C=N\O CHEBI:17502 [2,0,0,0,0,0|1,0,1]=4 53 B5R0.1 CC(C)\C=N\O CHEBI:61143 [2,0,0,0,0,0|1,0,1]=4 54 B5R0.1 CC(CCO)O CHEBI:52683 [2,0,0,0,0,0|0,1,0]=3 55 B5R0.1 CCCC(=O)C CHEBI:16472 [2,0,0,0,0,0|0,0,2]=4 56 B5R0.1 CCCC(=O)O CHEBI:30772 [2,0,0,0,0,0|1,0,1]=4 57 B5R0.1 CCCC(C)O CHEBI:77518 [2,0,0,0,0,0|0,0,0]=2 58 B5R0.1 CN(C)CCCl CHEBI:78153 [2,0,0,0,0,0|2,0,0]=4 59 B5R0.1 CN(C)CCCl CHEBI:78155 [2,0,0,0,0,0|2,0,0]=4 60 B5R0.1 CN(C)CCO CHEBI:271436 [2,0,0,0,0,0|1,0,0]=3 61 B5R0.1 C[C@@H](CCO)O CHEBI:52688 [2,0,0,0,0,0|0,1,0]=3 62 B5R0.1 C[C@H](CCO)O CHEBI:52687 [2,0,0,0,0,0|0,1,0]=3 63 B5R0.1 C[NH+](C)CCCl CHEBI:78154 [2,0,0,0,0,0|2,0,0]=4 64 B5R0.1 C[S+](C)CCO CHEBI:63035 [2,0,0,0,0,0|1,0,0]=3 65 B5R0.4 CC(C)(C)OC CHEBI:27642 [2,0,0,0,0,0|2,0,0]=4 66 B5R0.4 CC(C)(C)OO CHEBI:64090 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.4 CC(C)(CO)O CHEBI:131845 [2,0,0,0,0,0|0,1,0]=3 68 B5R0.4 CCC(C)(C)N CHEBI:84236 [2,0,0,0,0,0|1,0,0]=3 69 B5R0.4 CCC(C)(C)O CHEBI:132750 [2,0,0,0,0,0|0,1,0]=3 70 B5R0.4 CC[N+](C)(C)C CHEBI:271685 [2,0,0,0,0,0|2,0,0]=4 71 B5R0.4 CC[N+](C)(C)C CHEBI:55320 [2,0,0,0,0,0|2,0,0]=4 72 B5R0.4 CC[Si](C)(C)C CHEBI:48788 [2,0,0,0,0,0|1,1,0]=4 73 B7R0.16 CC(C)C(=O)C(C)C CHEBI:87754 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.16 CC(C)C(C(=O)O)N CHEBI:27266 [1,1,0,0,0,0|1,0,1]=4 75 B7R0.16 CC(C)C(C(=O)O)O CHEBI:60645 [1,1,0,0,0,0|1,0,1]=4 76 B7R0.16 CC(C)C(C(=O)O)[NH3+] CHEBI:32860 [1,1,0,0,0,0|1,0,1]=4 77 B7R0.16 CC(C)C(C(C)C)N CHEBI:84245 [1,1,0,0,0,0|1,0,0]=3 78 B7R0.16 CC(C)C(C)C(=O)O CHEBI:38650 [1,1,0,0,0,0|1,0,1]=4 79 B7R0.16 CC(C)[C@@H](C(=O)O)N CHEBI:16414 [1,1,0,0,0,0|1,0,1]=4 80 B7R0.16 CC(C)[C@@H](C(=O)O)O CHEBI:60631 [1,1,0,0,0,0|1,0,1]=4 81 B7R0.16 CC(C)[C@@H](C(=O)O)[NH3+] CHEBI:32852 [1,1,0,0,0,0|1,0,1]=4 82 B7R0.16 CC(C)[C@H](C(=O)O)N CHEBI:27477 [1,1,0,0,0,0|1,0,1]=4 83 B7R0.16 CC(C)[C@H](C(=O)O)O CHEBI:46415 [1,1,0,0,0,0|1,0,1]=4 84 B7R0.16 CC(C)[C@H](C(=O)O)[NH3+] CHEBI:32856 [1,1,0,0,0,0|1,0,1]=4 85 B7R0.16 C[C@@H](C(C)C)C(=O)O CHEBI:38652 [1,1,0,0,0,0|1,0,1]=4 86 B7R0.16 C[C@H](C(C)C)C(=O)O CHEBI:38651 [1,1,0,0,0,0|1,0,1]=4 87 B7R0.16 [13CH3][13CH]([13CH3])[13C@@H]([13C](=O)O)[15NH2] CHEBI:87977 [1,1,0,0,0,0|1,0,1]=4 88 B7R0.11 CC(C)(\C=N\O)SC CHEBI:60330 [1,1,0,0,0,0|1,0,1]=4 89 B7R0.11 CCCC(C)(C)CC CHEBI:132182 [1,1,0,0,0,0|1,0,0]=3 90 B7R0.17 CC(C)(C(C)(C)O)O CHEBI:131185 [0,1,0,0,1,0|0,1,0]=3 91 B7R1.2 CC1CCC(=C1)O CHEBI:111510 [1,0,0,1,0,0|0,0,2]=4 92 B5R0.5 CC(C(=O)C)O CHEBI:15688 [1,0,0,0,1,0|0,1,1]=4 93 B5R0.5 CC(C(=O)O)S CHEBI:47872 [1,0,0,0,1,0|1,0,1]=4 94 B5R0.5 CC(C(C)O)O CHEBI:62064 [1,0,0,0,1,0|0,1,0]=3 95 B5R0.5 CC(C)C(=O)O CHEBI:16135 [1,0,0,0,1,0|1,0,1]=4 96 B5R0.5 CC(C)C(C)O CHEBI:77517 [1,0,0,0,1,0|0,0,0]=2 97 B5R0.5 C[C@@H](C(=O)C)O CHEBI:15687 [1,0,0,0,1,0|0,1,1]=4 98 B5R0.5 C[C@@H](C(=O)O)S CHEBI:47873 [1,0,0,0,1,0|1,0,1]=4 99 B5R0.5 C[C@@H]([C@H](C)O)O CHEBI:16812 [1,0,0,0,1,0|0,1,0]=3 100 B5R0.5 C[C@H](C(=O)C)O CHEBI:15686 [1,0,0,0,1,0|0,1,1]=4 101 B5R0.5 C[C@H](C(=O)O)S CHEBI:47874 [1,0,0,0,1,0|1,0,1]=4 102 B5R0.5 C[C@H]([C@@H](C)O)O CHEBI:16982 [1,0,0,0,1,0|0,1,0]=3 103 B5R0.5 C[C@H]([C@H](C)O)O CHEBI:75460 [1,0,0,0,1,0|0,1,0]=3 104 B7R0.6 CC(C)CCC(=O)O CHEBI:74903 [1,0,0,0,0,1|1,0,1]=4 105 B7R0.6 CC(C)COC(=O)C CHEBI:50569 [1,0,0,0,0,1|0,0,2]=4 106 B7R0.6 CC(C)OCC(=O)C CHEBI:87595 [1,0,0,0,0,1|0,0,2]=4 107 B7R0.6 CC(CCC(=O)C)O CHEBI:78816 [1,0,0,0,0,1|0,1,1]=4 108 B7R0.6 CC(CCC(C)O)O CHEBI:84894 [1,0,0,0,0,1|0,1,0]=3 109 B7R0.6 C[C@H](CCC(=O)C)O CHEBI:78817 [1,0,0,0,0,1|0,1,1]=4