0 B8R0.28 CC(=CCCC(=O)C)C CHEBI:16310 [0,0,0,0,0,0|0,0,2]=2 1 B8R0.28 CC(=O)CCCC(=O)O CHEBI:15888 [0,0,0,0,0,0|2,0,2]=4 2 B8R0.28 CC(=O)CCOC(=O)C CHEBI:87390 [0,0,0,0,0,0|2,0,2]=4 3 B8R0.28 CC(=O)NCCC(=O)O CHEBI:16682 [0,0,0,0,0,0|3,0,1]=4 4 B8R0.28 CC(C)CCOC(=O)C CHEBI:31725 [0,0,0,0,0,0|3,0,0]=3 5 B8R0.28 CC(CCC=C(C)C)O CHEBI:15833 [0,0,0,0,0,0|0,0,0]=0 6 B8R0.28 CC(CCCC(=O)O)O CHEBI:131434 [0,0,0,0,0,0|2,0,1]=3 7 B8R0.28 CC(CCCC(=O)[O-])O CHEBI:132985 [0,0,0,0,0,0|2,0,1]=3 8 B8R0.28 C[C@H](CCCC(=O)O)O CHEBI:78842 [0,0,0,0,0,0|2,0,1]=3 9 B7R0.4 C(CCO)CC(=O)O CHEBI:45564 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.4 C(CCO)CC(=O)[O-] CHEBI:16230 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.4 CC(=O)NCCCN CHEBI:35414 [1,0,0,0,0,0|3,0,0]=4 12 B7R0.4 CC(=O)NCCC[NH3+] CHEBI:70988 [1,0,0,0,0,0|3,0,0]=4 13 B7R0.4 CC(C)CCOC=O CHEBI:31726 [1,0,0,0,0,0|3,0,0]=4 14 B7R0.4 CCCCCC(=O)C CHEBI:5672 [1,0,0,0,0,0|1,0,1]=3 15 B7R0.4 CCCCCC(=O)O CHEBI:30776 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.4 CCCCCC(=O)[O-] CHEBI:114126 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.4 CCCCCC(=O)[O-] CHEBI:17120 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.4 CCCCC[C@H](C)O CHEBI:87378 [1,0,0,0,0,0|0,0,2]=3 19 B7R0.4 CCCCOC(=O)C CHEBI:31328 [1,0,0,0,0,0|2,0,0]=3 20 B7R0.4 CCC\C=C\C(=O)O CHEBI:61206 [1,0,0,0,0,0|2,0,1]=4 21 B7R0.4 CCC\C=C\C(=O)O CHEBI:87721 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.4 CCC\C=C\C(=O)[O-] CHEBI:87722 [1,0,0,0,0,0|2,0,1]=4 23 B7R0.4 C\C=C/CCC(=O)O CHEBI:38357 [1,0,0,0,0,0|1,0,1]=3 24 B7R0.4 C\C=C\CCC(=O)O CHEBI:38355 [1,0,0,0,0,0|1,0,1]=3 25 B7R0.4 C\C=C\CCC(=O)O CHEBI:38356 [1,0,0,0,0,0|1,0,1]=3 26 B9R0.1 CC(=CCCC(=C)C=C)C CHEBI:17221 [0,1,0,0,0,0|1,0,2]=4 27 B9R0.1 CC(=CC\C=C(/C)\C=C)C CHEBI:64280 [0,1,0,0,0,0|1,0,2]=4 28 B9R0.1 CC(=CC\C=C(\C)/C=C)C CHEBI:10436 [0,1,0,0,0,0|1,0,2]=4 29 B9R0.1 CC(=CC\C=C(\C)/C=C)C CHEBI:87574 [0,1,0,0,0,0|1,0,2]=4 30 B9R0.1 CC(C)CCCC(C)CO CHEBI:83104 [0,1,0,0,0,0|0,0,2]=3 31 B9R0.1 CC(CCC=C(C)C)CO CHEBI:87594 [0,1,0,0,0,0|0,0,0]=1 32 B9R0.1 CCC(=C)\C=C/CC(C)C CHEBI:59161 [0,1,0,0,0,0|1,0,2]=4 33 B9R0.1 CCC(=O)OCCC(C)C CHEBI:87419 [0,1,0,0,0,0|3,0,0]=4 34 B9R0.1 CCC(C)C\C=C\C(C)C CHEBI:84231 [0,1,0,0,0,0|1,0,2]=4 35 B9R0.1 C[C@@H](CCCC(C)C)CO CHEBI:83008 [0,1,0,0,0,0|0,0,2]=3 36 B9R0.1 C[C@H](CCCC(C)C)CO CHEBI:83009 [0,1,0,0,0,0|0,0,2]=3 37 B9R0.7 CC(COC(=O)C(=C)C)O CHEBI:53440 [0,1,0,0,0,0|1,0,1]=3 38 B9R0.56 CC(=CCOP(=O)(O)O)C CHEBI:70739 [0,1,0,0,0,0|3,0,0]=4 39 B9R0.56 CC(=CCOP(=O)(O)O)C CHEBI:70742 [0,1,0,0,0,0|3,0,0]=4 40 B9R0.56 CC(=CCOP(=O)(O)O)C CHEBI:88245 [0,1,0,0,0,0|3,0,0]=4 41 B9R1.35 C1C(CN=C1C(=O)O)O CHEBI:16352 [0,0,0,1,0,0|3,0,0]=4 42 B9R1.35 C1C(CN=C1C(=O)[O-])O CHEBI:57745 [0,0,0,1,0,0|3,0,0]=4 43 B9R1.35 C1[C@@H](CN=C1C(=O)O)O CHEBI:88149 [0,0,0,1,0,0|3,0,0]=4 44 B9R1.35 C1[C@@H](CN=C1C(=O)[O-])O CHEBI:87834 [0,0,0,1,0,0|3,0,0]=4 45 B9R1.35 CC(C1CC(=O)OC1)O CHEBI:87296 [0,0,0,1,0,0|2,0,0]=3 46 B7R0.6 CC(=O)CCC(=O)C CHEBI:85014 [0,0,0,0,1,0|1,0,2]=4 47 B7R0.6 CC(=O)CCC(=O)O CHEBI:45630 [0,0,0,0,1,0|2,0,1]=4 48 B7R0.6 CC(C)CCC(=O)O CHEBI:74903 [0,0,0,0,1,0|1,0,2]=4 49 B7R0.6 CC(C)CCC(=O)[O-] CHEBI:74904 [0,0,0,0,1,0|3,0,0]=4 50 B7R0.6 CC(C)COC(=O)C CHEBI:50569 [0,0,0,0,1,0|3,0,0]=4 51 B7R0.6 CC(C)OCC(=O)C CHEBI:87595 [0,0,0,0,1,0|3,0,0]=4 52 B7R0.6 CC(CCC(=O)C)O CHEBI:78816 [0,0,0,0,1,0|1,0,0]=2 53 B7R0.6 CC(CCC(C)O)O CHEBI:84894 [0,0,0,0,1,0|1,0,1]=3 54 B7R0.6 CN(C)CCN(C)C CHEBI:32850 [0,0,0,0,1,0|3,0,0]=4 55 B7R0.6 C[C@H](CCC(=O)C)O CHEBI:78817 [0,0,0,0,1,0|1,0,0]=2 56 B7R0.6 C[C@H](CCC(=O)O)O CHEBI:79019 [0,0,0,0,1,0|2,0,0]=3 57 B9R0.55 CC(CCCCC(=O)O)O CHEBI:78774 [0,0,0,0,0,1|2,0,1]=4 58 B9R0.55 C[C@@H](CCCCC(=O)O)O CHEBI:78781 [0,0,0,0,0,1|2,0,1]=4 59 B9R0.55 C[C@H](CCCCC(=O)O)O CHEBI:78775 [0,0,0,0,0,1|2,0,1]=4 60 B9R0.55 C[C@H](CC\C=C\C(=O)O)O CHEBI:78831 [0,0,0,0,0,1|2,0,0]=3 61 B6R0.4 C(CC(=O)O)CO CHEBI:30830 [2,0,0,0,0,0|2,0,0]=4 62 B6R0.4 C(CC(=O)[O-])CO CHEBI:16724 [2,0,0,0,0,0|2,0,0]=4 63 B6R0.4 C=CCCC(=O)O CHEBI:35936 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.4 CC(=CCCN)C CHEBI:87502 [2,0,0,0,0,0|1,0,0]=3 65 B6R0.4 CC(=O)NCCO CHEBI:74687 [2,0,0,0,0,0|2,0,0]=4 66 B6R0.4 CC(C)CCC=O CHEBI:17998 [2,0,0,0,0,0|2,0,0]=4 67 B6R0.4 CC(C)CCCO CHEBI:63910 [2,0,0,0,0,0|0,0,1]=3 68 B6R0.4 CCCCC(=O)N CHEBI:16459 [2,0,0,0,0,0|2,0,0]=4 69 B6R0.4 CCCCC(=O)O CHEBI:17418 [2,0,0,0,0,0|2,0,0]=4 70 B6R0.4 CCCCC(=O)[O-] CHEBI:31011 [2,0,0,0,0,0|2,0,0]=4 71 B6R0.4 CCCCN(C)C CHEBI:59023 [2,0,0,0,0,0|1,0,0]=3 72 B6R0.4 CCCOC(=O)C CHEBI:40116 [2,0,0,0,0,0|2,0,0]=4 73 B6R0.4 C\C=C/CC(=O)O CHEBI:38369 [2,0,0,0,0,0|1,0,1]=4 74 B6R0.4 C\C=C\CC(=O)O CHEBI:38368 [2,0,0,0,0,0|1,0,1]=4 75 B6R0.4 C\C=C\CC(=O)O CHEBI:38370 [2,0,0,0,0,0|1,0,1]=4 76 B6R0.6 CCCCCC=O CHEBI:88528 [2,0,0,0,0,0|1,0,1]=4 77 B6R0.6 CCCCCCC CHEBI:43098 [2,0,0,0,0,0|0,0,2]=4 78 B6R0.6 CCCCCCO CHEBI:87393 [2,0,0,0,0,0|0,0,2]=4 79 B6R0.6 CCCCNC=O CHEBI:84287 [2,0,0,0,0,0|2,0,0]=4 80 B6R0.6 CCC\C=C/C=O CHEBI:18554 [2,0,0,0,0,0|1,0,1]=4 81 B6R0.6 CCC\C=C\C=O CHEBI:19591 [2,0,0,0,0,0|1,0,1]=4 82 B6R0.6 CCC\C=C\C=O CHEBI:28913 [2,0,0,0,0,0|1,0,1]=4 83 B6R0.6 CCOCCCO CHEBI:87489 [2,0,0,0,0,0|1,0,1]=4 84 B6R0.6 CC\C=C/CCO CHEBI:28857 [2,0,0,0,0,0|0,0,2]=4 85 B8R0.6 CCCCCC(=O)NC CHEBI:15860 [1,1,0,0,0,0|1,0,1]=4 86 B8R0.6 CCCCCC(=O)OC CHEBI:77322 [1,1,0,0,0,0|1,0,1]=4 87 B8R0.6 CCCCCC(CC)O CHEBI:80945 [1,1,0,0,0,0|0,0,2]=4 88 B8R0.7 CC(=O)NCCCCN CHEBI:17768 [1,1,0,0,0,0|2,0,0]=4 89 B8R0.7 CC(=O)NCCCC[NH3+] CHEBI:58263 [1,1,0,0,0,0|2,0,0]=4 90 B8R0.7 CC(=O)OCCCSC CHEBI:87281 [1,1,0,0,0,0|2,0,0]=4 91 B8R0.7 CC(CCCCC=C)O CHEBI:87586 [1,1,0,0,0,0|0,0,2]=4 92 B8R0.7 CCCCCCC(=O)C CHEBI:87434 [1,1,0,0,0,0|1,0,1]=4 93 B8R0.7 CCCCCCC(C)O CHEBI:37869 [1,1,0,0,0,0|0,0,2]=4 94 B8R0.7 CCCCCC[C@@H](C)O CHEBI:37871 [1,1,0,0,0,0|0,0,2]=4 95 B8R0.7 CCCCCC[C@H](C)O CHEBI:37870 [1,1,0,0,0,0|0,0,2]=4 96 B8R0.7 CCCCCOC(=O)C CHEBI:87362 [1,1,0,0,0,0|1,0,1]=4 97 B8R0.7 CCCC\C=C/C(=O)O CHEBI:38365 [1,1,0,0,0,0|2,0,0]=4 98 B8R0.7 CCCC\C=C\C(=O)O CHEBI:36152 [1,1,0,0,0,0|2,0,0]=4 99 B8R0.7 CCCC\C=C\C(=O)O CHEBI:38364 [1,1,0,0,0,0|2,0,0]=4 100 B8R0.7 CCCOCCC(=O)C CHEBI:132292 [1,1,0,0,0,0|1,0,1]=4 101 B8R0.8 CC(=C)C(=O)OCCO CHEBI:34288 [1,1,0,0,0,0|1,0,1]=4 102 B8R0.8 CC(=C)C(=O)OCCO CHEBI:53709 [1,1,0,0,0,0|1,0,1]=4 103 B8R0.8 CCCCC(=O)C(=O)O CHEBI:17308 [1,1,0,0,0,0|2,0,0]=4 104 B8R0.8 CCCCC(=O)C(=O)[O-] CHEBI:35177 [1,1,0,0,0,0|2,0,0]=4 105 B8R0.8 C[C@@H]([C@H](CCC=O)O)O CHEBI:32485 [1,1,0,0,0,0|1,0,1]=4 106 B8R0.8 C[C@H]([C@H](CCC=O)O)O CHEBI:30941 [1,1,0,0,0,0|1,0,1]=4 107 B8R0.9 CCC(C)COC(=O)C CHEBI:50585 [1,1,0,0,0,0|2,0,0]=4 108 B8R0.23 CC(CC(=O)C(=O)O)O CHEBI:17655 [0,1,0,0,1,0|2,0,0]=4 109 B8R0.23 CC(CC(=O)C(=O)[O-])O CHEBI:58222 [0,1,0,0,1,0|2,0,0]=4 110 B8R0.23 C[C@@H](CC(=O)C(=O)O)O CHEBI:73148 [0,1,0,0,1,0|2,0,0]=4 111 B8R0.23 C[C@@H](CC(=O)C(=O)[O-])O CHEBI:73143 [0,1,0,0,1,0|2,0,0]=4 112 B10R0.98 CC(C)CCOC(=O)C(C)C CHEBI:87537 [0,1,0,0,0,1|1,0,1]=4 113 B10R0.3 CC(=CCC\C(=C/C=O)\C)C CHEBI:29020 [0,2,0,0,0,0|0,0,2]=4 114 B10R0.3 CC(=CCC\C(=C/CO)\C)C CHEBI:29452 [0,2,0,0,0,0|0,0,1]=3 115 B10R0.3 CC(=CCC\C(=C\C=C)\C)C CHEBI:60158 [0,2,0,0,0,0|1,0,1]=4 116 B10R0.3 CC(=CCC\C(=C\C=O)\C)C CHEBI:16980 [0,2,0,0,0,0|0,0,2]=4 117 B10R0.3 CC(=CCC\C(=C\C=O)\C)C CHEBI:23316 [0,2,0,0,0,0|0,0,2]=4 118 B10R0.3 CC(=CCC\C(=C\CO)\C)C CHEBI:17447 [0,2,0,0,0,0|0,0,1]=3 119 B10R0.3 CC(=CCC\C(=C\CO)\C)C CHEBI:24221 [0,2,0,0,0,0|0,0,1]=3 120 B10R0.3 CC(CCC=C(C)C)CC=O CHEBI:47856 [0,2,0,0,0,0|0,0,1]=3 121 B10R0.3 CC(CCC=C(C)C)CCO CHEBI:50462 [0,2,0,0,0,0|0,0,0]=2 122 B10R0.3 C[C@@H](CCC=C(C)C)CC=O CHEBI:368 [0,2,0,0,0,0|0,0,1]=3 123 B10R0.3 C[C@@H](CCC=C(C)C)CCO CHEBI:88 [0,2,0,0,0,0|0,0,0]=2 124 B10R0.3 C[C@H](CCC=C(C)C)CC=O CHEBI:299 [0,2,0,0,0,0|0,0,1]=3 125 B10R0.3 C[C@H](CCC=C(C)C)CCO CHEBI:10360 [0,2,0,0,0,0|0,0,0]=2 126 B10R0.65 CC(=CCCC(C)(C=C)O)C CHEBI:17580 [0,2,0,0,0,0|0,0,0]=2 127 B10R0.65 CC(=CCC[C@@](C)(C=C)O)C CHEBI:98 [0,2,0,0,0,0|0,0,0]=2 128 B10R0.65 CC(=CCC[C@](C)(C=C)O)C CHEBI:28 [0,2,0,0,0,0|0,0,0]=2 129 B10R0.65 CCC(C)(CCCC(C)C)O CHEBI:84242 [0,2,0,0,0,0|0,0,2]=4 130 B10R0.84 CC(=CCC(CO)C(=C)C)C CHEBI:50281 [0,2,0,0,0,0|1,0,1]=4 131 B10R0.84 CC(=CC[C@@H](CO)C(=C)C)C CHEBI:50283 [0,2,0,0,0,0|1,0,1]=4 132 B10R0.84 CC(=CC[C@H](CO)C(=C)C)C CHEBI:50282 [0,2,0,0,0,0|1,0,1]=4 133 B10R0.93 C[C@@H]([C@@H](CC(=O)C(=O)O)O)O CHEBI:18078 [0,2,0,0,0,0|2,0,0]=4 134 B10R0.93 C[C@@H]([C@@H](CC(=O)C(=O)[O-])O)O CHEBI:58371 [0,2,0,0,0,0|2,0,0]=4 135 B10R0.93 C[C@@H]([C@H](CC(=O)C(=O)O)O)O CHEBI:16950 [0,2,0,0,0,0|2,0,0]=4 136 B10R0.93 C[C@@H]([C@H](CC(=O)C(=O)[O-])O)O CHEBI:37448 [0,2,0,0,0,0|2,0,0]=4 137 B10R0.93 C[C@H]([C@@H](CC(=O)C(=O)O)O)O CHEBI:18104 [0,2,0,0,0,0|2,0,0]=4 138 B10R0.93 C[C@H]([C@@H](CC(=O)C(=O)[O-])O)O CHEBI:58378 [0,2,0,0,0,0|2,0,0]=4 139 B8R1.4 C1CC(CC(=O)C1)O CHEBI:17611 [1,0,0,1,0,0|1,0,1]=4 140 B8R1.7 CC(=O)C1=NCCC1 CHEBI:67125 [1,0,0,1,0,0|2,0,0]=4 141 B8R1.7 CC(C1CCCC1)O CHEBI:131340 [1,0,0,1,0,0|0,0,2]=4 142 B8R1.19 CC1=CCCC1(C)C CHEBI:49154 [1,0,0,1,0,0|1,0,0]=3 143 B8R1.22 C1CCC(=O)NCC1 CHEBI:28579 [1,0,0,1,0,0|2,0,0]=4 144 B8R1.22 C1CCC(=O)OCC1 CHEBI:17915 [1,0,0,1,0,0|2,0,0]=4 145 B8R1.72 C[N+]1(CCCCC1)C CHEBI:81772 [1,0,0,1,0,0|1,0,1]=4 146 B8R1.72 C[N+]1(CCCCC1)C CHEBI:90548 [1,0,0,1,0,0|1,0,1]=4 147 B10R1.13 CC1=CCC(=C(C)C)CC1 CHEBI:9457 [0,1,0,1,0,0|1,0,1]=4 148 B10R1.13 CC1=CCC(=CC1)C(C)C CHEBI:10577 [0,1,0,1,0,0|1,0,1]=4 149 B10R1.13 CC1=CCC(C=C1)C(C)C CHEBI:50035 [0,1,0,1,0,0|1,0,1]=4 150 B10R1.13 CC1=CCC(CC1)C(=C)C CHEBI:15384 [0,1,0,1,0,0|1,0,1]=4 151 B10R1.13 CC1=CCC(CC1)C(C)C CHEBI:134312 [0,1,0,1,0,0|1,0,0]=3 152 B10R1.13 CC1=CC[C@@H](C=C1)C(C)C CHEBI:301 [0,1,0,1,0,0|1,0,1]=4 153 B10R1.13 CC1=CC[C@@H](CC1)C(=C)C CHEBI:15382 [0,1,0,1,0,0|1,0,1]=4 154 B10R1.13 CC1=CC[C@H](C=C1)C(C)C CHEBI:367 [0,1,0,1,0,0|1,0,1]=4 155 B10R1.13 CC1=CC[C@H](CC1)C(=C)C CHEBI:15383 [0,1,0,1,0,0|1,0,1]=4 156 B10R1.13 CC1=CC[C@H](CC1)C(C)C CHEBI:134313 [0,1,0,1,0,0|1,0,0]=3 157 B10R1.205 CC(=C)C(=O)OCC1CO1 CHEBI:132844 [0,1,0,1,0,0|1,0,1]=4 158 B10R1.329 CC1=CC(=O)CC(C1)(C)C CHEBI:34800 [0,1,0,1,0,0|1,0,1]=4 159 B10R1.329 CC1CC(CC(C1)(C)C)O CHEBI:59065 [0,1,0,1,0,0|0,0,2]=4 160 B6R0.2 CC(=CC(=O)O)C CHEBI:37127 [0,0,0,0,2,0|1,0,1]=4 161 B6R0.2 CC(CC(=O)O)O CHEBI:20067 [0,0,0,0,2,0|2,0,0]=4 162 B6R0.2 CC(CC(=O)[O-])O CHEBI:113373 [0,0,0,0,2,0|2,0,0]=4 163 B6R0.2 CC(CC(=O)[O-])O CHEBI:37054 [0,0,0,0,2,0|2,0,0]=4 164 B6R0.2 C[C@@H](CC(=O)O)O CHEBI:17290 [0,0,0,0,2,0|2,0,0]=4 165 B6R0.2 C[C@@H](CC(=O)[O-])O CHEBI:11047 [0,0,0,0,2,0|2,0,0]=4 166 B6R0.2 C[C@H](CC(=O)O)O CHEBI:17066 [0,0,0,0,2,0|2,0,0]=4 167 B6R0.2 C[C@H](CC(=O)[O-])O CHEBI:10983 [0,0,0,0,2,0|2,0,0]=4 168 B6R0.2 C\C(=C\C(=O)C)\O CHEBI:131370 [0,0,0,0,2,0|1,0,1]=4 169 B10R0.97 C[C@H](CCC\C=C\C(=O)O)O CHEBI:78850 [0,0,0,0,0,2|2,0,0]=4