0 B7R0.4 C(CC=O)CC(=O)O CHEBI:39153 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.4 C(CC=O)CC(=O)[O-] CHEBI:16120 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.4 CC(=O)NCCC=O CHEBI:30322 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.4 CC(C)CCOC=O CHEBI:31726 [0,0,0,0,0,0|0,0,0]=0 4 B7R0.4 CC(C)CCON=O CHEBI:2691 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.4 CCCCC[C@H](C)O CHEBI:87378 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.4 C(CC(=O)O)C=O CHEBI:16265 [1,0,0,0,0,0|2,0,1]=4 7 B6R0.4 C(CC(=O)[O-])C=O CHEBI:57706 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.4 CC(=O)CCC=O CHEBI:87363 [1,0,0,0,0,0|1,0,1]=3 9 B6R0.4 CC(C)CCC=O CHEBI:17998 [1,0,0,0,0,0|0,0,0]=1 10 B6R0.4 CC(C)CCCO CHEBI:63910 [1,0,0,0,0,0|0,0,2]=3 11 B6R0.4 CC(C)CON=O CHEBI:46643 [1,0,0,0,0,0|1,0,0]=2 12 B6R0.4 CC(C)NCCN CHEBI:84288 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.4 CC(C)\C=N\OC CHEBI:16616 [1,0,0,0,0,0|1,0,2]=4 14 B6R0.4 CC(C)\C=N\OC CHEBI:35961 [1,0,0,0,0,0|1,0,2]=4 15 B6R0.4 CCCCN(C)C CHEBI:59023 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.4 C[S+](C)CCC=O CHEBI:74027 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.6 C(CC=O)CC=O CHEBI:64276 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.6 CCCCCC=O CHEBI:88528 [1,0,0,0,0,0|1,0,0]=2 19 B6R0.6 CCCCCCC CHEBI:43098 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.6 CCCCCCN CHEBI:5712 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.6 CCCCCCO CHEBI:87393 [1,0,0,0,0,0|1,0,2]=4 22 B6R0.6 CCCCN=C=O CHEBI:136519 [1,0,0,0,0,0|1,0,1]=3 23 B6R0.6 CCCCN=C=S CHEBI:50534 [1,0,0,0,0,0|1,1,1]=4 24 B6R0.6 CCCCNC=O CHEBI:84287 [1,0,0,0,0,0|1,0,0]=2 25 B6R0.6 CCC\C=C/C=O CHEBI:18554 [1,0,0,0,0,0|1,0,1]=3 26 B6R0.6 CCC\C=C\C=O CHEBI:19591 [1,0,0,0,0,0|1,0,1]=3 27 B6R0.6 CCC\C=C\C=O CHEBI:28913 [1,0,0,0,0,0|1,0,1]=3 28 B6R0.6 CCOCCCO CHEBI:87489 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.6 CC\C=C/CC=O CHEBI:23292 [1,0,0,0,0,0|1,0,2]=4 30 B6R0.6 CC\C=C\CC=O CHEBI:20030 [1,0,0,0,0,0|1,0,2]=4 31 B8R0.5 CCOC(=O)CC(C)C CHEBI:31571 [0,1,0,0,0,0|1,0,2]=4 32 B8R0.7 CC(=O)NCCCC=O CHEBI:7386 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.7 CC(CCCCC=C)O CHEBI:87586 [0,1,0,0,0,0|3,0,0]=4 34 B8R0.8 C[C@@H]([C@H](CCC=O)O)O CHEBI:32485 [0,1,0,0,0,0|2,0,0]=3 35 B8R0.8 C[C@H]([C@H](CCC=O)O)O CHEBI:30941 [0,1,0,0,0,0|2,0,0]=3 36 B8R0.9 CC(C)CCC(=NO)C CHEBI:131376 [0,1,0,0,0,0|2,0,1]=4 37 B8R0.21 C[N+](C)(C)CCCC=O CHEBI:18020 [0,1,0,0,0,0|2,0,0]=3 38 B8R0.28 CC(=CCCC(=O)C)C CHEBI:16310 [0,1,0,0,0,0|1,0,2]=4 39 B8R0.28 CC(=O)CCCC(=O)O CHEBI:15888 [0,1,0,0,0,0|2,0,1]=4 40 B8R0.28 CC(=O)CCCC(=O)[O-] CHEBI:12154 [0,1,0,0,0,0|2,0,1]=4 41 B8R0.28 CC(=O)CCOC(=O)C CHEBI:87390 [0,1,0,0,0,0|1,0,1]=3 42 B8R0.28 CC(C)CCOC(=O)C CHEBI:31725 [0,1,0,0,0,0|0,0,0]=1 43 B8R0.28 CC(CCC=C(C)C)O CHEBI:15833 [0,1,0,0,0,0|3,0,0]=4 44 B8R0.28 CC(CCCC(=O)O)O CHEBI:131434 [0,1,0,0,0,0|2,0,0]=3 45 B8R0.28 CC(CCCC(=O)[O-])O CHEBI:132985 [0,1,0,0,0,0|2,0,0]=3 46 B8R0.28 C[C@H](CCCC(=O)O)O CHEBI:78842 [0,1,0,0,0,0|2,0,0]=3 47 B8R1.4 C1CC(=O)CC(=O)C1 CHEBI:17766 [0,0,0,1,0,0|2,0,1]=4 48 B8R1.4 C1CC(CC(=O)C1)O CHEBI:17611 [0,0,0,1,0,0|2,0,0]=3 49 B8R1.19 CC1=CCCC1(C)C CHEBI:49154 [0,0,0,1,0,0|2,0,0]=3 50 B8R1.43 CC(C)N1CC1C=O CHEBI:51360 [0,0,0,1,0,0|2,0,0]=3 51 B5R0.1 CC(=C)CCO CHEBI:62898 [2,0,0,0,0,0|0,0,2]=4 52 B5R0.1 CC(=CC=O)C CHEBI:15825 [2,0,0,0,0,0|0,0,2]=4 53 B5R0.1 CC(=CCO)C CHEBI:16019 [2,0,0,0,0,0|0,0,2]=4 54 B5R0.1 CC(=O)CCO CHEBI:41268 [2,0,0,0,0,0|1,0,1]=4 55 B5R0.1 CC(C)CC=O CHEBI:16638 [2,0,0,0,0,0|0,0,0]=2 56 B5R0.1 CC(C)CCN CHEBI:43689 [2,0,0,0,0,0|1,0,0]=3 57 B5R0.1 CC(C)CCO CHEBI:15837 [2,0,0,0,0,0|0,0,0]=2 58 B5R0.1 CC(C)CNO CHEBI:131928 [2,0,0,0,0,0|1,0,0]=3 59 B5R0.1 CC(C)\C=C\O CHEBI:77922 [2,0,0,0,0,0|0,0,2]=4 60 B5R0.1 CC(C)\C=N/O CHEBI:61144 [2,0,0,0,0,0|1,0,1]=4 61 B5R0.1 CC(C)\C=N\O CHEBI:17502 [2,0,0,0,0,0|1,0,1]=4 62 B5R0.1 CC(C)\C=N\O CHEBI:61143 [2,0,0,0,0,0|1,0,1]=4 63 B5R0.1 CC(CCO)O CHEBI:52683 [2,0,0,0,0,0|1,0,0]=3 64 B5R0.1 CCCC(C)O CHEBI:77518 [2,0,0,0,0,0|1,0,1]=4 65 B5R0.1 CN(C)CCCl CHEBI:78153 [2,0,0,0,0,0|2,0,0]=4 66 B5R0.1 CN(C)CCCl CHEBI:78155 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.1 CN(C)CCO CHEBI:271436 [2,0,0,0,0,0|1,0,0]=3 68 B5R0.1 C[C@@H](CCO)O CHEBI:52688 [2,0,0,0,0,0|1,0,0]=3 69 B5R0.1 C[C@H](CCO)O CHEBI:52687 [2,0,0,0,0,0|1,0,0]=3 70 B5R0.1 C[NH+](C)CCCl CHEBI:78154 [2,0,0,0,0,0|2,0,0]=4 71 B5R0.1 C[S+](C)CCO CHEBI:63035 [2,0,0,0,0,0|1,0,0]=3 72 B5R0.2 C(CC=O)CN CHEBI:17769 [2,0,0,0,0,0|1,0,0]=3 73 B5R0.2 C(CC=O)C[NH3+] CHEBI:58264 [2,0,0,0,0,0|1,0,0]=3 74 B5R0.2 CCCCC=C CHEBI:24579 [2,0,0,0,0,0|1,0,0]=3 75 B5R0.2 CCCCC=O CHEBI:84069 [2,0,0,0,0,0|0,0,0]=2 76 B5R0.2 CCCCCC CHEBI:29021 [2,0,0,0,0,0|1,0,1]=4 77 B5R0.2 CCCCCN CHEBI:74848 [2,0,0,0,0,0|1,0,1]=4 78 B5R0.2 CCCCCO CHEBI:44884 [2,0,0,0,0,0|0,0,2]=4 79 B5R0.2 CCCCNC CHEBI:59019 [2,0,0,0,0,0|1,0,1]=4 80 B5R0.2 CC\C=C\C=O CHEBI:61722 [2,0,0,0,0,0|0,0,2]=4 81 B5R0.2 COCCOC CHEBI:42263 [2,0,0,0,0,0|1,0,1]=4 82 B5R0.2 CSCCC=O CHEBI:49017 [2,0,0,0,0,0|1,0,0]=3 83 B7R0.5 CC(C)C(C)CC=C CHEBI:87517 [1,1,0,0,0,0|1,0,0]=3 84 B7R0.6 CC(=O)CCC(=O)C CHEBI:85014 [1,1,0,0,0,0|1,0,1]=4 85 B7R0.6 CC(=O)CCC(=O)O CHEBI:45630 [1,1,0,0,0,0|1,0,1]=4 86 B7R0.6 CC(=O)CCC(=O)[O-] CHEBI:39150 [1,1,0,0,0,0|1,0,1]=4 87 B7R0.6 CC(C)CCC(=O)O CHEBI:74903 [1,1,0,0,0,0|0,0,0]=2 88 B7R0.6 CC(C)CCC(=O)[O-] CHEBI:74904 [1,1,0,0,0,0|0,0,0]=2 89 B7R0.6 CC(C)COC(=O)C CHEBI:50569 [1,1,0,0,0,0|0,0,0]=2 90 B7R0.6 CC(C)OCC(=O)C CHEBI:87595 [1,1,0,0,0,0|1,0,0]=3 91 B7R0.6 CC(CCC(=O)C)O CHEBI:78816 [1,1,0,0,0,0|1,0,0]=3 92 B7R0.6 C[C@H](CCC(=O)C)O CHEBI:78817 [1,1,0,0,0,0|1,0,0]=3 93 B7R0.6 C[C@H](CCC(=O)O)O CHEBI:79019 [1,1,0,0,0,0|1,0,0]=3 94 B7R0.6 C[S+](C)CCC(=O)[O-] CHEBI:16457 [1,1,0,0,0,0|1,0,0]=3 95 B7R0.1 CCCCCCC=C CHEBI:46708 [1,1,0,0,0,0|2,0,0]=4 96 B7R0.1 CCCCCON=O CHEBI:55344 [1,1,0,0,0,0|1,0,0]=3 97 B7R0.1 CCCCOCCO CHEBI:63921 [1,1,0,0,0,0|0,0,2]=4 98 B7R0.1 CCCC\C=C\C=O CHEBI:61724 [1,1,0,0,0,0|1,0,0]=3 99 B9R0.6 C[C@@H]([C@H]([C@@H](CC=O)N)O)O CHEBI:32537 [0,2,0,0,0,0|2,0,0]=4 100 B9R0.6 C[C@@H]([C@H]([C@H](CC=O)N)O)O CHEBI:32539 [0,2,0,0,0,0|2,0,0]=4 101 B9R0.6 C[C@H]([C@@H]([C@H](CC=O)O)O)O CHEBI:32576 [0,2,0,0,0,0|2,0,0]=4 102 B9R0.6 C[C@H]([C@H]([C@H](CC=O)O)O)O CHEBI:30981 [0,2,0,0,0,0|2,0,0]=4 103 B9R0.53 C[C@@H](C[C@@H](CC(=O)O)N)N CHEBI:15616 [0,2,0,0,0,0|2,0,0]=4 104 B9R0.53 C[C@@H](C[C@@H](CC(=O)[O-])N)N CHEBI:21282 [0,2,0,0,0,0|2,0,0]=4 105 B9R0.53 C[C@@H](C[C@@H](CC(=O)[O-])[NH3+])[NH3+] CHEBI:57436 [0,2,0,0,0,0|2,0,0]=4 106 B9R0.1 CC(CCC=C(C)C)CO CHEBI:87594 [0,2,0,0,0,0|2,0,0]=4 107 B9R0.1 CCC(=O)OCCC(C)C CHEBI:87419 [0,2,0,0,0,0|0,0,0]=2 108 B9R0.24 [C@@H2]([C@@H2][C@@H](N)C=O)[C@H](O)CN CHEBI:32573 [0,2,0,0,0,0|2,0,0]=4 109 B9R0.55 CC(CCCCC(=O)O)O CHEBI:78774 [0,2,0,0,0,0|2,0,0]=4 110 B9R0.55 C[C@@H](CCCCC(=O)O)O CHEBI:78781 [0,2,0,0,0,0|2,0,0]=4 111 B9R0.55 C[C@H](CCCCC(=O)O)O CHEBI:78775 [0,2,0,0,0,0|2,0,0]=4 112 B9R0.55 C[C@H](CC\C=C\C(=O)O)O CHEBI:78831 [0,2,0,0,0,0|2,0,0]=4 113 B9R0.7 CC(CCC(C(=O)O)N)N CHEBI:16926 [0,2,0,0,0,0|2,0,0]=4 114 B9R0.7 CC(CCC(C(=O)[O-])[NH3+])[NH3+] CHEBI:57950 [0,2,0,0,0,0|2,0,0]=4 115 B9R0.7 C[S+](C)CC[C@@H](C(=O)O)N CHEBI:17728 [0,2,0,0,0,0|2,0,0]=4 116 B9R0.7 C[S+](C)CC[C@@H](C(=O)[O-])N CHEBI:67050 [0,2,0,0,0,0|2,0,0]=4 117 B9R0.7 C[S+](C)CC[C@@H](C(=O)[O-])[NH3+] CHEBI:58252 [0,2,0,0,0,0|2,0,0]=4 118 B9R0.42 C[C@@H]([C@@H](C[C@H](C=O)O)O)O CHEBI:78669 [0,2,0,0,0,0|2,0,0]=4 119 B9R0.42 C[C@H]([C@H](C[C@H](C=O)O)O)O CHEBI:32478 [0,2,0,0,0,0|2,0,0]=4 120 B9R0.42 [C@@H2]([C@@H](O)[C@H](O)C)[C@@H](O)C=O CHEBI:27778 [0,2,0,0,0,0|2,0,0]=4 121 B9R0.42 [C@@H2]([C@H](O)[C@@H](O)C)[C@H](O)C=O CHEBI:23360 [0,2,0,0,0,0|2,0,0]=4 122 B9R0.42 [C@@H2]([C@H](O)[C@H](O)C)[C@H](O)C=O CHEBI:30943 [0,2,0,0,0,0|2,0,0]=4 123 B9R0.56 CC(=O)CCC[N+](C)(C)C CHEBI:44470 [0,2,0,0,0,0|2,0,0]=4 124 B9R0.56 CC(=O)OCC[N+](C)(C)C CHEBI:15355 [0,2,0,0,0,0|1,0,0]=3 125 B9R0.56 CC(=O)OCC[N+](C)(C)C CHEBI:2417 [0,2,0,0,0,0|1,0,0]=3 126 B9R0.56 CC(=O)OCC[N+](C)(C)C CHEBI:55316 [0,2,0,0,0,0|1,0,0]=3 127 B9R0.56 CN(C)CCOP(=O)(O)O CHEBI:31997 [0,2,0,0,0,0|2,0,0]=4 128 B9R0.56 C[N+](C)(C)CCCC(=O)O CHEBI:1941 [0,2,0,0,0,0|2,0,0]=4 129 B9R0.56 C[N+](C)(C)CCCC(=O)[O-] CHEBI:16244 [0,2,0,0,0,0|2,0,0]=4 130 B9R0.56 C[N+](C)(C)CCOC(=O)N CHEBI:3385 [0,2,0,0,0,0|1,0,0]=3 131 B9R0.56 C[NH+](C)CCOP(=O)([O-])[O-] CHEBI:58641 [0,2,0,0,0,0|2,0,0]=4 132 B7R1.2 C1CC(=O)CC1=O CHEBI:41456 [1,0,0,1,0,0|1,0,1]=4 133 B7R1.2 CC1CCC(=C1)O CHEBI:111510 [1,0,0,1,0,0|0,0,2]=4 134 B7R1.2 CC1CCC(=O)O1 CHEBI:48569 [1,0,0,1,0,0|1,0,0]=3 135 B7R1.2 C[C@@H]1CCC(=O)O1 CHEBI:48570 [1,0,0,1,0,0|1,0,0]=3 136 B7R1.2 C[C@H]1CCC(=O)O1 CHEBI:48571 [1,0,0,1,0,0|1,0,0]=3 137 B7R1.4 C1COC(=O)C1N CHEBI:17289 [1,0,0,1,0,0|1,0,0]=3 138 B7R1.4 C1COC(=O)C1[NH3+] CHEBI:58093 [1,0,0,1,0,0|1,0,0]=3 139 B7R1.4 C1COC(=O)[C@@H]1N CHEBI:30657 [1,0,0,1,0,0|1,0,0]=3 140 B7R1.4 C1COC(=O)[C@H]1N CHEBI:30655 [1,0,0,1,0,0|1,0,0]=3 141 B7R1.4 C1COC(=O)[C@H]1[NH3+] CHEBI:58633 [1,0,0,1,0,0|1,0,0]=3 142 B7R1.4 C1CSC(=O)[C@H]1N CHEBI:60315 [1,0,0,1,0,0|1,1,0]=4 143 B7R1.4 C=C1CCOC1=O CHEBI:104120 [1,0,0,1,0,0|0,0,2]=4 144 B7R1.4 CC1C(=O)CCS1 CHEBI:87506 [1,0,0,1,0,0|2,0,0]=4 145 B7R1.4 CN1CCCC1=O CHEBI:7307 [1,0,0,1,0,0|2,0,0]=4 146 B7R1.24 C1CCCOCC1 CHEBI:49106 [1,0,0,1,0,0|1,0,1]=4 147 B9R1.66 CC1(CCCC(=C1)O)C CHEBI:131397 [0,1,0,1,0,0|1,0,1]=4 148 B9R1.35 CC(C1CC(=O)OC1)O CHEBI:87296 [0,1,0,1,0,0|1,0,0]=3 149 B9R1.138 CC1(COC(=O)C1=O)C CHEBI:18395 [0,1,0,1,0,0|2,0,0]=4