0 B14R0.337 CCCCCCCCCCCC(=O)OC CHEBI:87494 [0,0,0,0,0,0|0,0,0]=0 1 B13R0.54 C(CCCCCO)CCCCC(=O)O CHEBI:79126 [1,0,0,0,0,0|1,0,0]=2 2 B13R0.54 C(CCCCO)CCC\C=C\C(=O)O CHEBI:79123 [1,0,0,0,0,0|1,0,2]=4 3 B13R0.54 C=CCCCCCCCCCC(=O)O CHEBI:38381 [1,0,0,0,0,0|0,0,2]=3 4 B13R0.54 CC(C)CCCCCCCCCCO CHEBI:77438 [1,0,0,0,0,0|2,0,1]=4 5 B13R0.54 CCCCCCCCCCCC(=O)C CHEBI:77928 [1,0,0,0,0,0|0,0,0]=1 6 B13R0.54 CCCCCCCCCCCC(=O)N CHEBI:34726 [1,0,0,0,0,0|1,0,0]=2 7 B13R0.54 CCCCCCCCCCCC(=O)O CHEBI:30805 [1,0,0,0,0,0|0,0,0]=1 8 B13R0.54 CCCCCCCCCCCC(=O)[O-] CHEBI:131839 [1,0,0,0,0,0|0,0,1]=2 9 B13R0.54 CCCCCCCCCCCC(=O)[O-] CHEBI:18262 [1,0,0,0,0,0|0,0,1]=2 10 B13R0.54 CCCCCCCCCCCC(C)C CHEBI:84277 [1,0,0,0,0,0|1,0,1]=3 11 B13R0.54 CCCCCCCCC\C=C/C(=O)O CHEBI:38372 [1,0,0,0,0,0|0,0,2]=3 12 B13R0.54 CCCCCCCCC\C=C\C(=O)O CHEBI:37162 [1,0,0,0,0,0|0,0,2]=3 13 B13R0.54 CCCCCCCCC\C=C\C(=O)O CHEBI:38371 [1,0,0,0,0,0|0,0,2]=3 14 B13R0.54 CCCCCCCCC\C=C\C(=O)[O-] CHEBI:84274 [1,0,0,0,0,0|0,0,3]=4 15 B13R0.54 CCCCCCCC\C=C/CC(=O)O CHEBI:37207 [1,0,0,0,0,0|0,0,2]=3 16 B13R0.54 CCCCCCCC\C=C\CC(=O)O CHEBI:38373 [1,0,0,0,0,0|0,0,2]=3 17 B13R0.54 CCCCCCCC\C=C\CC(=O)O CHEBI:38374 [1,0,0,0,0,0|0,0,2]=3 18 B13R0.54 CCCCCC\C=C/CCCC(=O)O CHEBI:86595 [1,0,0,0,0,0|0,0,2]=3 19 B13R0.54 CCCCCC\C=C\CCCC(=O)O CHEBI:83044 [1,0,0,0,0,0|0,0,2]=3 20 B13R0.54 CCCCCC\C=C\CCCC(=O)[O-] CHEBI:83046 [1,0,0,0,0,0|0,0,3]=4 21 B13R0.54 CC\C=C/CCCCCCCC(=O)O CHEBI:38377 [1,0,0,0,0,0|0,0,2]=3 22 B13R0.54 CC\C=C\CCCCCCCC(=O)O CHEBI:38375 [1,0,0,0,0,0|0,0,2]=3 23 B13R0.54 CC\C=C\CCCCCCCC(=O)O CHEBI:38376 [1,0,0,0,0,0|0,0,2]=3 24 B13R0.54 C\C=C/CCCCCCCCC(=O)O CHEBI:38380 [1,0,0,0,0,0|0,0,2]=3 25 B13R0.54 C\C=C\CCCCCCCCC(=O)O CHEBI:38378 [1,0,0,0,0,0|0,0,2]=3 26 B13R0.54 C\C=C\CCCCCCCCC(=O)O CHEBI:38379 [1,0,0,0,0,0|0,0,2]=3 27 B13R0.147 CCCCCCCCCCC(=O)OC CHEBI:87527 [1,0,0,0,0,0|0,0,0]=1 28 B13R0.147 COC(=O)CCCCCCCCC=C CHEBI:87493 [1,0,0,0,0,0|0,0,2]=3 29 B13R0.336 CCCCCCCCCCCCC=C CHEBI:77505 [1,0,0,0,0,0|1,0,2]=4 30 B13R0.336 CCCCCCCCCCCCCC CHEBI:41253 [1,0,0,0,0,0|1,0,1]=3 31 B15R0.84 CCCCCCCCCCC[C@H]([C@H](C)N)O CHEBI:73882 [0,1,0,0,0,0|1,0,2]=4 32 B15R0.366 CCCCCCCCCCCC(=O)OCC CHEBI:87427 [0,1,0,0,0,0|0,0,0]=1 33 B15R0.366 CCCCCCCCC\C=C/C(=O)OCC CHEBI:87152 [0,1,0,0,0,0|0,0,2]=3 34 B12R0.5 C(CCCCCO)CCCCCO CHEBI:131330 [2,0,0,0,0,0|1,0,1]=4 35 B12R0.5 CCCCCCCCCCCC=O CHEBI:27836 [2,0,0,0,0,0|0,0,0]=2 36 B12R0.5 CCCCCCCCCCCCC CHEBI:35998 [2,0,0,0,0,0|0,0,1]=3 37 B12R0.5 CCCCCCCCCCCCO CHEBI:28878 [2,0,0,0,0,0|0,0,1]=3 38 B12R0.5 CCCCCCCCCC\C=C\C CHEBI:87590 [2,0,0,0,0,0|0,0,1]=3 39 B12R0.5 CCCCCCCCC\C=C\C=O CHEBI:133741 [2,0,0,0,0,0|0,0,2]=4 40 B12R0.234 C(CCCCC(=O)O)CCCC=O CHEBI:17130 [2,0,0,0,0,0|1,0,1]=4 41 B12R0.234 C(CCCCC(=O)O)CCCCO CHEBI:17409 [2,0,0,0,0,0|1,0,0]=3 42 B12R0.234 C(CCCCC(=O)[O-])CCCCO CHEBI:11305 [2,0,0,0,0,0|1,0,1]=4 43 B12R0.234 C=CCCCCCCCCC(=O)O CHEBI:35045 [2,0,0,0,0,0|0,0,2]=4 44 B12R0.234 CCCCCCCCCCC(=O)O CHEBI:32368 [2,0,0,0,0,0|0,0,0]=2 45 B12R0.234 CCCCCCCCCCC(=O)[O-] CHEBI:32369 [2,0,0,0,0,0|0,0,1]=3 46 B12R0.234 CCCCCCCCCOC(=O)C CHEBI:87511 [2,0,0,0,0,0|1,0,0]=3 47 B12R0.234 CCCCCCCC\C=C/C(=O)O CHEBI:39451 [2,0,0,0,0,0|0,0,2]=4 48 B12R0.234 CCCCCCCC\C=C\C(=O)O CHEBI:39449 [2,0,0,0,0,0|0,0,2]=4 49 B12R0.234 CCCCCCCC\C=C\C(=O)O CHEBI:39450 [2,0,0,0,0,0|0,0,2]=4 50 B12R0.234 C\C=C/CCCCCCCC(=O)O CHEBI:39454 [2,0,0,0,0,0|0,0,2]=4 51 B12R0.234 C\C=C\CCCCCCCC(=O)O CHEBI:39452 [2,0,0,0,0,0|0,0,2]=4 52 B12R0.234 C\C=C\CCCCCCCC(=O)O CHEBI:39453 [2,0,0,0,0,0|0,0,2]=4 53 B12R0.248 CCCCCCCCCC(=O)NO CHEBI:32350 [2,0,0,0,0,0|2,0,0]=4 54 B12R0.248 CCCCCCCCCC(=O)OC CHEBI:87658 [2,0,0,0,0,0|0,0,0]=2 55 B12R0.248 [*]SC(=O)CCCCCCCCC CHEBI:4349 [2,0,0,0,0,0|1,1,0]=4 56 B14R0.68 C(CCCCC(=O)O)CCCCC(=O)O CHEBI:73713 [1,1,0,0,0,0|1,0,1]=4 57 B14R0.68 CC(C)CCCCCCCCCC(=O)O CHEBI:77359 [1,1,0,0,0,0|0,0,0]=2 58 B14R0.68 CC(C)CCCCCCCCCC(=O)[O-] CHEBI:77197 [1,1,0,0,0,0|0,0,1]=3 59 B14R0.68 CC(C)CCCCCCC\C=C\C(=O)O CHEBI:87153 [1,1,0,0,0,0|0,0,2]=4 60 B14R0.68 CC(CCCCCCCCCC(=O)O)O CHEBI:76937 [1,1,0,0,0,0|0,0,0]=2 61 B14R0.68 CC(CCCCCCCCCC(=O)[O-])O CHEBI:76628 [1,1,0,0,0,0|0,0,1]=3 62 B14R0.68 CC(CCCCCCC\C=C\C(=O)O)O CHEBI:78977 [1,1,0,0,0,0|0,0,2]=4 63 B14R0.68 C[C@H](CCCCCCCCCC(=O)O)O CHEBI:78978 [1,1,0,0,0,0|0,0,0]=2 64 B14R0.68 C[C@H](CCCCCCCCCC(=O)[O-])O CHEBI:78423 [1,1,0,0,0,0|0,0,1]=3 65 B14R0.88 CCCCCCCCCCNS(=O)(=O)O CHEBI:83086 [1,1,0,0,0,0|2,0,0]=4 66 B14R0.88 CCCCCCCCCCOS(=O)(=O)O CHEBI:83121 [1,1,0,0,0,0|2,0,0]=4 67 B14R0.231 CCCCCC(CCCCCC(=O)O)O CHEBI:85510 [1,1,0,0,0,0|0,0,0]=2 68 B14R0.231 CCCCCC(CCCCCC(=O)[O-])O CHEBI:84921 [1,1,0,0,0,0|0,0,1]=3 69 B14R0.305 CCC(C)CCCCCCCCC(=O)O CHEBI:84872 [1,1,0,0,0,0|0,0,0]=2 70 B14R0.340 C(CCNCCCCN)C[C@@H](C(=O)O)N CHEBI:50038 [1,1,0,0,0,0|2,0,0]=4 71 B14R0.340 CCCCCCCCCCC(C(=O)O)O CHEBI:36211 [1,1,0,0,0,0|0,0,0]=2 72 B14R0.340 CCCCCCCCCC[C@@H](C(=O)O)O CHEBI:36213 [1,1,0,0,0,0|0,0,0]=2 73 B14R0.340 CCCCCCCCCC[C@H](C(=O)O)O CHEBI:36212 [1,1,0,0,0,0|0,0,0]=2 74 B14R0.340 CSCCCCCCCCC(C(=O)O)N CHEBI:50714 [1,1,0,0,0,0|1,0,0]=3 75 B14R0.340 CSCCCCCCCCC(C(=O)[O-])[NH3+] CHEBI:58836 [1,1,0,0,0,0|1,0,1]=4 76 B14R0.344 CCCCCCCCC(=O)NCC(=O)O CHEBI:74439 [1,1,0,0,0,0|1,0,1]=4 77 B14R0.344 CCCCCCCCC(CCC(=O)O)O CHEBI:36214 [1,1,0,0,0,0|0,0,0]=2 78 B14R0.344 CCCCCCCC[C@@H](CCC(=O)O)O CHEBI:36215 [1,1,0,0,0,0|0,0,0]=2 79 B14R0.344 CCCCCCCC[C@H](CCC(=O)O)O CHEBI:36216 [1,1,0,0,0,0|0,0,0]=2 80 B14R0.391 C(CCCCO)CCC[C@H](CC(=O)O)O CHEBI:79275 [1,1,0,0,0,0|1,0,0]=3 81 B14R0.391 CCCCCCCCCC(=O)CC(=O)O CHEBI:18037 [1,1,0,0,0,0|0,0,1]=3 82 B14R0.391 CCCCCCCCCC(=O)CC(=O)[O-] CHEBI:29743 [1,1,0,0,0,0|0,0,2]=4 83 B14R0.391 CCCCCCCCCC(CC(=O)O)O CHEBI:36206 [1,1,0,0,0,0|0,0,0]=2 84 B14R0.391 CCCCCCCCCC(CC(=O)[O-])O CHEBI:76616 [1,1,0,0,0,0|0,0,1]=3 85 B14R0.391 CCCCCCCCC[C@@H](CC(=O)O)O CHEBI:36210 [1,1,0,0,0,0|0,0,0]=2 86 B14R0.391 CCCCCCCCC[C@H](CC(=O)O)O CHEBI:43197 [1,1,0,0,0,0|0,0,0]=2 87 B14R0.394 C(CCCCCC(=O)O)CCCCCBr CHEBI:49519 [1,1,0,0,0,0|0,0,0]=2 88 B14R0.394 C(CCCCCC(=O)O)CCCCCN CHEBI:42025 [1,1,0,0,0,0|0,0,0]=2 89 B14R0.394 C(CCCCCC(=O)O)CCCCCO CHEBI:39567 [1,1,0,0,0,0|0,0,0]=2 90 B14R0.394 C(CCCCCC(=O)[O-])CCCCCO CHEBI:36204 [1,1,0,0,0,0|0,0,1]=3 91 B14R0.394 C(CCCC\C=C\C(=O)O)CCCCO CHEBI:79164 [1,1,0,0,0,0|0,0,2]=4 92 B14R0.394 CC(C)CCCCCCCCCCCO CHEBI:84909 [1,1,0,0,0,0|1,0,1]=4 93 B14R0.394 CCCCCCCCCCCCC(=O)O CHEBI:45919 [1,1,0,0,0,0|0,0,0]=2 94 B14R0.394 CCCCCCCCCCCCC(=O)[O-] CHEBI:125832 [1,1,0,0,0,0|0,0,1]=3 95 B14R0.394 CCCCCCCCCCCCC(C)O CHEBI:84284 [1,1,0,0,0,0|0,0,2]=4 96 B14R0.82 CCCCCCCCC(C)OC(=O)CC CHEBI:87386 [1,1,0,0,0,0|2,0,0]=4 97 B14R0.392 CCCCCCCCCCCCCCC CHEBI:28897 [1,1,0,0,0,0|1,0,1]=4 98 B14R0.392 CCCCCCCCCCCCCCI CHEBI:87532 [1,1,0,0,0,0|1,0,1]=4 99 B14R0.392 CCCCCCCCCCCCCCO CHEBI:77417 [1,1,0,0,0,0|1,0,1]=4 100 B16R0.70 CCCCCCCCCCCC(=O)[C@H](CO)N CHEBI:71043 [0,2,0,0,0,0|1,0,0]=3 101 B16R0.70 CCCCCCCCCCCC(=O)[C@H](CO)[NH3+] CHEBI:71008 [0,2,0,0,0,0|1,0,0]=3 102 B16R0.221 [*]SC(=O)CCCCCCCCCCCCC CHEBI:50651 [0,2,0,0,0,0|1,1,0]=4 103 B16R0.41 CCOC(=O)\C=C/CCCCCCCC(C)C CHEBI:87151 [0,2,0,0,0,0|0,0,2]=4 104 B16R0.302 CCCCCCCCCCCC(=O)CC(=O)O CHEBI:37270 [0,2,0,0,0,0|1,0,1]=4 105 B16R0.661 CCCCCCCCCCCC(=O)NCCO CHEBI:85263 [0,2,0,0,0,0|1,0,0]=3