0 B8R0.6 CCCCCC(=O)NC CHEBI:15860 [0,0,0,0,0,0|1,0,2]=3 1 B8R0.6 CCCCCC(=O)OC CHEBI:77322 [0,0,0,0,0,0|0,0,2]=2 2 B8R0.6 CCCOCC(=O)CO CHEBI:37553 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.1 CC=CCCC=CC CHEBI:111518 [1,0,0,0,0,0|1,0,2]=4 4 B7R0.1 CC\C=C\C=C\C=C CHEBI:77504 [1,0,0,0,0,0|1,0,2]=4 5 B7R0.1 CC\C=C\C=C\C=O CHEBI:132837 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.3 CCC(=O)\C=C\C=O CHEBI:76721 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.3 CCCCC(=O)C=C CHEBI:87567 [1,0,0,0,0,0|1,0,2]=4 8 B7R0.3 CCCCC(=O)CC CHEBI:50139 [1,0,0,0,0,0|1,0,1]=3 9 B7R0.3 CCOCC(=O)CO CHEBI:37552 [1,0,0,0,0,0|3,0,0]=4 10 B7R0.3 COC(=O)CCCN CHEBI:42955 [1,0,0,0,0,0|1,0,1]=3 11 B7R0.4 C(CCCl)CC(=O)O CHEBI:60701 [1,0,0,0,0,0|1,0,2]=4 12 B7R0.4 C(CCN)CC(=O)O CHEBI:15887 [1,0,0,0,0,0|1,0,2]=4 13 B7R0.4 C(CCO)CC(=O)O CHEBI:45564 [1,0,0,0,0,0|1,0,2]=4 14 B7R0.4 CCCCCC(=O)C CHEBI:5672 [1,0,0,0,0,0|0,0,2]=3 15 B7R0.4 CCCCCC(=O)O CHEBI:30776 [1,0,0,0,0,0|0,0,2]=3 16 B7R0.4 CCCCCC(=O)[O-] CHEBI:114126 [1,0,0,0,0,0|0,0,3]=4 17 B7R0.4 CCCCCC(=O)[O-] CHEBI:17120 [1,0,0,0,0,0|0,0,3]=4 18 B7R0.4 CCCCOC(=O)C CHEBI:31328 [1,0,0,0,0,0|1,0,2]=4 19 B7R0.4 CCC\C=C\C(=O)O CHEBI:61206 [1,0,0,0,0,0|0,0,2]=3 20 B7R0.4 CCC\C=C\C(=O)O CHEBI:87721 [1,0,0,0,0,0|0,0,2]=3 21 B7R0.4 CCC\C=C\C(=O)[O-] CHEBI:87722 [1,0,0,0,0,0|0,0,3]=4 22 B7R0.4 CC\C=C/CC(=O)O CHEBI:49284 [1,0,0,0,0,0|0,0,0]=1 23 B7R0.4 CC\C=C\CC(=O)C CHEBI:87582 [1,0,0,0,0,0|0,0,0]=1 24 B7R0.4 CC\C=C\CC(=O)O CHEBI:49283 [1,0,0,0,0,0|0,0,0]=1 25 B7R0.4 CC\C=C\CC(=O)O CHEBI:49285 [1,0,0,0,0,0|0,0,0]=1 26 B7R0.4 CNCCCC(=O)O CHEBI:37755 [1,0,0,0,0,0|1,0,2]=4 27 B7R0.4 C\C=C/C=C/C(=O)O CHEBI:38361 [1,0,0,0,0,0|0,0,2]=3 28 B7R0.4 C\C=C/C=C\C(=O)O CHEBI:38359 [1,0,0,0,0,0|0,0,2]=3 29 B7R0.4 C\C=C/CCC(=O)O CHEBI:38357 [1,0,0,0,0,0|0,0,2]=3 30 B7R0.4 C\C=C\C=C/C(=O)O CHEBI:38360 [1,0,0,0,0,0|0,0,2]=3 31 B7R0.4 C\C=C\C=C\C(=O)O CHEBI:35962 [1,0,0,0,0,0|0,0,2]=3 32 B7R0.4 C\C=C\C=C\C(=O)O CHEBI:38358 [1,0,0,0,0,0|0,0,2]=3 33 B7R0.4 C\C=C\C=C\C(=O)[O-] CHEBI:36550 [1,0,0,0,0,0|0,0,3]=4 34 B7R0.4 C\C=C\C=C\C(=O)[O-] CHEBI:77868 [1,0,0,0,0,0|0,0,3]=4 35 B7R0.4 C\C=C\C=C\C(=O)[O-] CHEBI:77869 [1,0,0,0,0,0|0,0,3]=4 36 B7R0.4 C\C=C\CCC(=O)O CHEBI:38355 [1,0,0,0,0,0|0,0,2]=3 37 B7R0.4 C\C=C\CCC(=O)O CHEBI:38356 [1,0,0,0,0,0|0,0,2]=3 38 B9R0.1 CCC(C)C\C=C\C(C)C CHEBI:84231 [0,1,0,0,0,0|2,0,1]=4 39 B9R0.5 CCCCCC(=O)OCC CHEBI:86055 [0,1,0,0,0,0|0,0,2]=3 40 B9R0.5 CCC\C=C\C(=O)OCC CHEBI:87514 [0,1,0,0,0,0|0,0,2]=3 41 B9R0.5 CCOC(=O)\C=C\C=C\C CHEBI:72819 [0,1,0,0,0,0|0,0,2]=3 42 B9R0.5 CC\C=C\CC(=O)OCC CHEBI:87560 [0,1,0,0,0,0|0,0,0]=1 43 B9R0.24 COC(=O)CCC(=O)CN CHEBI:724125 [0,1,0,0,0,0|1,0,1]=3 44 B9R0.24 COC(=O)CCC(=O)C[NH3+] CHEBI:60641 [0,1,0,0,0,0|1,0,1]=3 45 B9R0.24 COC(=O)\C=C/C(=O)OC CHEBI:35460 [0,1,0,0,0,0|1,0,1]=3 46 B9R0.24 COC(=O)\C=C\C(=O)OC CHEBI:76004 [0,1,0,0,0,0|1,0,1]=3 47 B9R0.46 CCCCCOC(=O)CC CHEBI:87373 [0,1,0,0,0,0|1,0,2]=4 48 B9R0.50 CC\C=C\CC(CC)C=C CHEBI:87288 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.6 CCCCCC=O CHEBI:88528 [2,0,0,0,0,0|0,0,2]=4 50 B6R0.6 CCC\C=C/C=O CHEBI:18554 [2,0,0,0,0,0|0,0,2]=4 51 B6R0.6 CCC\C=C\C=O CHEBI:19591 [2,0,0,0,0,0|0,0,2]=4 52 B6R0.6 CCC\C=C\C=O CHEBI:28913 [2,0,0,0,0,0|0,0,2]=4 53 B6R0.6 CC\C=C/CC=O CHEBI:23292 [2,0,0,0,0,0|0,0,0]=2 54 B6R0.6 CC\C=C/CCO CHEBI:28857 [2,0,0,0,0,0|0,0,1]=3 55 B6R0.6 CC\C=C\CC=O CHEBI:20030 [2,0,0,0,0,0|0,0,0]=2 56 B6R0.1 C(=C/N)/C(=O)OO CHEBI:59892 [2,0,0,0,0,0|2,0,0]=4 57 B6R0.1 CCC(=O)OCC CHEBI:41330 [2,0,0,0,0,0|2,0,0]=4 58 B6R0.1 COC(=O)CC#N CHEBI:51928 [2,0,0,0,0,0|1,0,1]=4 59 B6R0.4 C(C(=O)O)NC=N CHEBI:18415 [2,0,0,0,0,0|2,0,0]=4 60 B6R0.4 C(C(=O)O)NC=O CHEBI:21717 [2,0,0,0,0,0|2,0,0]=4 61 B6R0.4 C(CC(=O)O)C=O CHEBI:16265 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.4 C(CC(=O)O)CN CHEBI:16865 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.4 C(CC(=O)O)CO CHEBI:30830 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.4 C=CCCC(=O)O CHEBI:35936 [2,0,0,0,0,0|0,0,2]=4 65 B6R0.4 C=C\C=C\C(=O)O CHEBI:35964 [2,0,0,0,0,0|0,0,2]=4 66 B6R0.4 C=C\C=C\C(=O)O CHEBI:37331 [2,0,0,0,0,0|0,0,2]=4 67 B6R0.4 CC(=O)CCC=O CHEBI:87363 [2,0,0,0,0,0|1,0,1]=4 68 B6R0.4 CCCCC(=O)N CHEBI:16459 [2,0,0,0,0,0|1,0,1]=4 69 B6R0.4 CCCCC(=O)O CHEBI:17418 [2,0,0,0,0,0|0,0,1]=3 70 B6R0.4 CCCCC(=O)[O-] CHEBI:31011 [2,0,0,0,0,0|0,0,2]=4 71 B6R0.4 CCCOC(=O)C CHEBI:40116 [2,0,0,0,0,0|1,0,1]=4 72 B6R0.4 CCNCC(=O)O CHEBI:15620 [2,0,0,0,0,0|1,0,0]=3 73 B6R0.4 CC[NH2+]CC(=O)[O-] CHEBI:57440 [2,0,0,0,0,0|1,0,1]=4 74 B6R0.4 CC\C=C/C(=O)O CHEBI:38367 [2,0,0,0,0,0|0,0,0]=2 75 B6R0.4 CC\C=C\C(=O)O CHEBI:35939 [2,0,0,0,0,0|0,0,0]=2 76 B6R0.4 CC\C=C\C(=O)O CHEBI:38366 [2,0,0,0,0,0|0,0,0]=2 77 B6R0.4 CSCCC(=O)O CHEBI:1438 [2,0,0,0,0,0|1,0,1]=4 78 B6R0.4 C\C=C/CC(=O)O CHEBI:38369 [2,0,0,0,0,0|0,0,0]=2 79 B6R0.4 C\C=C\CC(=O)O CHEBI:38368 [2,0,0,0,0,0|0,0,0]=2 80 B6R0.4 C\C=C\CC(=O)O CHEBI:38370 [2,0,0,0,0,0|0,0,0]=2 81 B8R0.8 C\C=C/CC(=O)C(=O)O CHEBI:38352 [1,1,0,0,0,0|2,0,0]=4 82 B8R0.8 C\C=C/CC(=O)C(=O)[O-] CHEBI:38354 [1,1,0,0,0,0|2,0,0]=4 83 B8R0.8 C\C=C\CC(=O)C(=O)O CHEBI:28998 [1,1,0,0,0,0|2,0,0]=4 84 B8R0.8 C\C=C\CC(=O)C(=O)O CHEBI:38353 [1,1,0,0,0,0|2,0,0]=4 85 B8R0.8 C\C=C\CC(=O)C(=O)[O-] CHEBI:19751 [1,1,0,0,0,0|2,0,0]=4 86 B8R0.8 C\C=C\CC(=O)C(=O)[O-] CHEBI:38351 [1,1,0,0,0,0|2,0,0]=4 87 B8R0.9 CC(=O)NCC(=O)NC CHEBI:74101 [1,1,0,0,0,0|2,0,0]=4 88 B8R0.9 COC(=O)CCC(=O)O CHEBI:75146 [1,1,0,0,0,0|1,0,1]=4 89 B8R0.5 CCCC(=O)CC(=O)O CHEBI:28422 [1,1,0,0,0,0|0,0,1]=3 90 B8R0.5 CCCC(=O)CC(=O)[O-] CHEBI:37030 [1,1,0,0,0,0|0,0,2]=4 91 B8R0.5 CCCC(CC(=O)O)O CHEBI:37035 [1,1,0,0,0,0|0,0,2]=4 92 B8R0.5 CCC[C@@H](CC(=O)O)O CHEBI:37049 [1,1,0,0,0,0|0,0,2]=4 93 B8R0.28 C(\C=C/C(=O)O)C(=O)O CHEBI:50429 [1,1,0,0,0,0|1,0,1]=4 94 B8R0.28 C(\C=C\C(=O)O)C(=O)O CHEBI:15670 [1,1,0,0,0,0|1,0,1]=4 95 B8R0.28 C(\C=C\C(=O)O)C(=O)O CHEBI:24309 [1,1,0,0,0,0|1,0,1]=4 96 B8R0.28 CC(=CCCC(=O)C)C CHEBI:16310 [1,1,0,0,0,0|0,0,2]=4 97 B8R0.28 CC(CCCC(=O)O)O CHEBI:131434 [1,1,0,0,0,0|0,0,2]=4 98 B8R0.28 C[C@H](CCCC(=O)O)O CHEBI:78842 [1,1,0,0,0,0|0,0,2]=4 99 B10R0.1 CCCCCCC(=O)OCC CHEBI:86618 [0,2,0,0,0,0|0,0,2]=4 100 B10R0.1 CCCC\C=C\C(=O)OCC CHEBI:87688 [0,2,0,0,0,0|0,0,2]=4 101 B10R0.2 CCCC(=O)CC(=O)CCC CHEBI:16111 [0,2,0,0,0,0|1,0,1]=4 102 B10R0.2 CCCC(=O)CC(=O)OCC CHEBI:18119 [0,2,0,0,0,0|0,0,1]=3 103 B10R0.2 CCCC(CC(=O)OCC)O CHEBI:23997 [0,2,0,0,0,0|0,0,2]=4 104 B10R0.2 CCC[C@@H](CC(=O)OCC)O CHEBI:16036 [0,2,0,0,0,0|0,0,2]=4 105 B10R0.2 CCC[C@H](CC(=O)OCC)O CHEBI:16641 [0,2,0,0,0,0|0,0,2]=4 106 B10R0.2 CCOC(=O)OC(=O)OCC CHEBI:59051 [0,2,0,0,0,0|2,0,0]=4 107 B10R0.83 COC(=O)[C@H](CCCCN)N CHEBI:21354 [0,2,0,0,0,0|0,0,2]=4 108 B10R0.91 CCCCCC(=O)OCCC CHEBI:87365 [0,2,0,0,0,0|0,0,2]=4 109 B10R0.74 CCCCCCCC(=O)OC CHEBI:87432 [0,2,0,0,0,0|0,0,2]=4 110 B10R0.74 CCC\C=C\COC(=O)CC CHEBI:87682 [0,2,0,0,0,0|1,0,0]=3 111 B10R0.74 CC\C=C/CCOC(=O)OC CHEBI:132845 [0,2,0,0,0,0|0,0,0]=2 112 B8R1.49 C1CCC\C=C\CC1 CHEBI:73156 [1,0,0,1,0,0|1,0,1]=4 113 B8R1.7 C1CC(N=C1)C(=O)O CHEBI:1372 [1,0,0,1,0,0|1,0,0]=3 114 B8R1.7 C1CC(N=C1)C(=O)[O-] CHEBI:15893 [1,0,0,1,0,0|1,0,1]=4 115 B8R1.7 C1CC(NC1)C(=O)O CHEBI:26271 [1,0,0,1,0,0|1,0,1]=4 116 B8R1.7 C1CC([NH2+]C1)C(=O)O CHEBI:32872 [1,0,0,1,0,0|1,0,1]=4 117 B8R1.7 C1C[C@@H](N=C1)C(=O)O CHEBI:36750 [1,0,0,1,0,0|1,0,0]=3 118 B8R1.7 C1C[C@@H](N=C1)C(=O)[O-] CHEBI:58667 [1,0,0,1,0,0|1,0,1]=4 119 B8R1.7 C1C[C@@H](NC1)C(=O)O CHEBI:16313 [1,0,0,1,0,0|1,0,1]=4 120 B8R1.7 C1C[C@@H]([NH2+]C1)C(=O)O CHEBI:32868 [1,0,0,1,0,0|1,0,1]=4 121 B8R1.7 C1C[C@H](N=C1)C(=O)O CHEBI:371 [1,0,0,1,0,0|1,0,0]=3 122 B8R1.7 C1C[C@H](N=C1)C(=O)[O-] CHEBI:17388 [1,0,0,1,0,0|1,0,1]=4 123 B8R1.7 C1C[C@H](NC1)C(=O)O CHEBI:17203 [1,0,0,1,0,0|1,0,1]=4 124 B8R1.7 C1C[C@H]([NH2+]C1)C(=O)O CHEBI:32864 [1,0,0,1,0,0|1,0,1]=4 125 B10R1.13 CC(C)C1=CCC(=C)CC1 CHEBI:59159 [0,1,0,1,0,0|2,0,0]=4 126 B10R1.13 CC1=CCC(=CC1)C(C)C CHEBI:10577 [0,1,0,1,0,0|2,0,0]=4 127 B10R1.15 COC(=O)C1=CCCNC1 CHEBI:80754 [0,1,0,1,0,0|0,0,2]=4 128 B10R1.16 CCCCC1CC(=O)OC1 CHEBI:87416 [0,1,0,1,0,0|0,0,2]=4 129 B10R2.30 C[C@H]1C=CN2[C@H]1CC2=O CHEBI:46764 [0,0,0,2,0,0|2,0,0]=4