0 B13R1.119 CCCCCCCCc1ccco1 CHEBI:87592 [1,0,0,0,0,0|0,0,3]=4 1 B13R0.54 C(CCCCCO)CCCCC(=O)O CHEBI:79126 [0,0,1,0,0,0|1,0,0]=2 2 B13R0.54 C(CCCCO)CCC\C=C\C(=O)O CHEBI:79123 [0,0,1,0,0,0|1,0,2]=4 3 B13R0.54 C=CCCCCCCCCCC(=O)O CHEBI:38381 [0,0,1,0,0,0|0,0,2]=3 4 B13R0.54 CCCCCCCCCCCC(=O)C CHEBI:77928 [0,0,1,0,0,0|1,0,0]=2 5 B13R0.54 CCCCCCCCCCCC(=O)N CHEBI:34726 [0,0,1,0,0,0|1,0,0]=2 6 B13R0.54 CCCCCCCCCCCC(=O)O CHEBI:30805 [0,0,1,0,0,0|0,0,0]=1 7 B13R0.54 CCCCCCCCCCCC(=O)[O-] CHEBI:131839 [0,0,1,0,0,0|0,0,1]=2 8 B13R0.54 CCCCCCCCCCCC(=O)[O-] CHEBI:18262 [0,0,1,0,0,0|0,0,1]=2 9 B13R0.54 CCCCCCCCCCCC(C)C CHEBI:84277 [0,0,1,0,0,0|2,0,1]=4 10 B13R0.54 CCCCCCCCC\C=C/C(=O)O CHEBI:38372 [0,0,1,0,0,0|0,0,2]=3 11 B13R0.54 CCCCCCCCC\C=C\C(=O)O CHEBI:37162 [0,0,1,0,0,0|0,0,2]=3 12 B13R0.54 CCCCCCCCC\C=C\C(=O)O CHEBI:38371 [0,0,1,0,0,0|0,0,2]=3 13 B13R0.54 CCCCCCCCC\C=C\C(=O)[O-] CHEBI:84274 [0,0,1,0,0,0|0,0,3]=4 14 B13R0.54 CCCCCCCC\C=C/CC(=O)O CHEBI:37207 [0,0,1,0,0,0|0,0,2]=3 15 B13R0.54 CCCCCCCC\C=C\CC(=O)O CHEBI:38373 [0,0,1,0,0,0|0,0,2]=3 16 B13R0.54 CCCCCCCC\C=C\CC(=O)O CHEBI:38374 [0,0,1,0,0,0|0,0,2]=3 17 B13R0.54 CCCCCC\C=C/CCCC(=O)O CHEBI:86595 [0,0,1,0,0,0|0,0,2]=3 18 B13R0.54 CCCCCC\C=C\CCCC(=O)O CHEBI:83044 [0,0,1,0,0,0|0,0,2]=3 19 B13R0.54 CCCCCC\C=C\CCCC(=O)[O-] CHEBI:83046 [0,0,1,0,0,0|0,0,3]=4 20 B13R0.54 CC\C=C/CCCCCCCC(=O)O CHEBI:38377 [0,0,1,0,0,0|0,0,2]=3 21 B13R0.54 CC\C=C\CCCCCCCC(=O)O CHEBI:38375 [0,0,1,0,0,0|0,0,2]=3 22 B13R0.54 CC\C=C\CCCCCCCC(=O)O CHEBI:38376 [0,0,1,0,0,0|0,0,2]=3 23 B13R0.54 C\C=C/CCCCCCCCC(=O)O CHEBI:38380 [0,0,1,0,0,0|0,0,2]=3 24 B13R0.54 C\C=C\CCCCCCCCC(=O)O CHEBI:38378 [0,0,1,0,0,0|0,0,2]=3 25 B13R0.54 C\C=C\CCCCCCCCC(=O)O CHEBI:38379 [0,0,1,0,0,0|0,0,2]=3 26 B13R0.147 CCCCCCCCCCC(=O)OC CHEBI:87527 [0,0,1,0,0,0|2,0,0]=3 27 B13R0.335 CCCCCCCCC(C)CC(=O)O CHEBI:85059 [0,0,1,0,0,0|2,0,0]=3 28 B13R0.335 CCCCCCCCC(C)CC(=O)[O-] CHEBI:84184 [0,0,1,0,0,0|2,0,0]=3 29 B12R0.5 C(CCCCCO)CCCCCO CHEBI:131330 [1,0,1,0,0,0|1,0,1]=4 30 B12R0.5 CCCCCCCCCCCC=O CHEBI:27836 [1,0,1,0,0,0|0,0,0]=2 31 B12R0.5 CCCCCCCCCCCCC CHEBI:35998 [1,0,1,0,0,0|1,0,1]=4 32 B12R0.5 CCCCCCCCCCCCO CHEBI:28878 [1,0,1,0,0,0|0,0,1]=3 33 B12R0.5 CCCCCCCCCC\C=C\C CHEBI:87590 [1,0,1,0,0,0|1,0,1]=4 34 B12R0.5 CCCCCCCCC\C=C\C=O CHEBI:133741 [1,0,1,0,0,0|0,0,2]=4 35 B12R0.234 C(CCCCC(=O)O)CCCC=O CHEBI:17130 [1,0,1,0,0,0|1,0,1]=4 36 B12R0.234 C(CCCCC(=O)O)CCCCO CHEBI:17409 [1,0,1,0,0,0|1,0,0]=3 37 B12R0.234 C(CCCCC(=O)[O-])CCCCO CHEBI:11305 [1,0,1,0,0,0|1,0,1]=4 38 B12R0.234 C=CCCCCCCCCC(=O)O CHEBI:35045 [1,0,1,0,0,0|0,0,2]=4 39 B12R0.234 CCCCCCCCCCC(=O)O CHEBI:32368 [1,0,1,0,0,0|0,0,0]=2 40 B12R0.234 CCCCCCCCCCC(=O)[O-] CHEBI:32369 [1,0,1,0,0,0|0,0,1]=3 41 B12R0.234 CCCCCCCCCOC(=O)C CHEBI:87511 [1,0,1,0,0,0|0,0,0]=2 42 B12R0.234 CCCCCCCC\C=C/C(=O)O CHEBI:39451 [1,0,1,0,0,0|0,0,2]=4 43 B12R0.234 CCCCCCCC\C=C\C(=O)O CHEBI:39449 [1,0,1,0,0,0|0,0,2]=4 44 B12R0.234 CCCCCCCC\C=C\C(=O)O CHEBI:39450 [1,0,1,0,0,0|0,0,2]=4 45 B12R0.234 C\C=C/CCCCCCCC(=O)O CHEBI:39454 [1,0,1,0,0,0|0,0,2]=4 46 B12R0.234 C\C=C\CCCCCCCC(=O)O CHEBI:39452 [1,0,1,0,0,0|0,0,2]=4 47 B12R0.234 C\C=C\CCCCCCCC(=O)O CHEBI:39453 [1,0,1,0,0,0|0,0,2]=4 48 B12R0.248 CCCCCCCCCC(=O)NO CHEBI:32350 [1,0,1,0,0,0|2,0,0]=4 49 B12R0.248 CCCCCCCCCC(=O)OC CHEBI:87658 [1,0,1,0,0,0|1,0,0]=3 50 B12R0.248 [*]SC(=O)CCCCCCCCC CHEBI:4349 [1,0,1,0,0,0|2,0,0]=4 51 B14R0.68 C(CCCCC(=O)O)CCCCC(=O)O CHEBI:73713 [0,1,1,0,0,0|1,0,1]=4 52 B14R0.68 CC(C)CCCCCCCCCC(=O)O CHEBI:77359 [0,1,1,0,0,0|0,0,0]=2 53 B14R0.68 CC(C)CCCCCCCCCC(=O)[O-] CHEBI:77197 [0,1,1,0,0,0|0,0,1]=3 54 B14R0.68 CC(C)CCCCCCC\C=C\C(=O)O CHEBI:87153 [0,1,1,0,0,0|0,0,2]=4 55 B14R0.68 CC(CCCCCCCCCC(=O)O)O CHEBI:76937 [0,1,1,0,0,0|0,0,0]=2 56 B14R0.68 CC(CCCCCCCCCC(=O)[O-])O CHEBI:76628 [0,1,1,0,0,0|0,0,1]=3 57 B14R0.68 CC(CCCCCCC\C=C\C(=O)O)O CHEBI:78977 [0,1,1,0,0,0|0,0,2]=4 58 B14R0.68 C[C@H](CCCCCCCCCC(=O)O)O CHEBI:78978 [0,1,1,0,0,0|0,0,0]=2 59 B14R0.68 C[C@H](CCCCCCCCCC(=O)[O-])O CHEBI:78423 [0,1,1,0,0,0|0,0,1]=3 60 B14R0.88 CCCCCCCCCCNS(=O)(=O)O CHEBI:83086 [0,1,1,0,0,0|2,0,0]=4 61 B14R0.88 CCCCCCCCCCOS(=O)(=O)O CHEBI:83121 [0,1,1,0,0,0|2,0,0]=4 62 B14R0.231 CCCCCC(CCCCCC(=O)O)O CHEBI:85510 [0,1,1,0,0,0|0,0,0]=2 63 B14R0.231 CCCCCC(CCCCCC(=O)[O-])O CHEBI:84921 [0,1,1,0,0,0|0,0,1]=3 64 B14R0.305 CCC(C)CCCCCCCCC(=O)O CHEBI:84872 [0,1,1,0,0,0|0,0,0]=2 65 B14R0.337 CCCCCCCCCCCC(=O)OC CHEBI:87494 [0,1,1,0,0,0|0,0,0]=2 66 B14R0.340 C(CCNCCCCN)C[C@@H](C(=O)O)N CHEBI:50038 [0,1,1,0,0,0|2,0,0]=4 67 B14R0.340 CCCCCCCCCCC(C(=O)O)O CHEBI:36211 [0,1,1,0,0,0|0,0,0]=2 68 B14R0.340 CCCCCCCCCC[C@@H](C(=O)O)O CHEBI:36213 [0,1,1,0,0,0|0,0,0]=2 69 B14R0.340 CCCCCCCCCC[C@H](C(=O)O)O CHEBI:36212 [0,1,1,0,0,0|0,0,0]=2 70 B14R0.340 CSCCCCCCCCC(C(=O)O)N CHEBI:50714 [0,1,1,0,0,0|1,0,0]=3 71 B14R0.340 CSCCCCCCCCC(C(=O)[O-])[NH3+] CHEBI:58836 [0,1,1,0,0,0|1,0,1]=4 72 B14R0.344 CCCCCCCCC(=O)NCC(=O)O CHEBI:74439 [0,1,1,0,0,0|1,0,1]=4 73 B14R0.344 CCCCCCCCC(CCC(=O)O)O CHEBI:36214 [0,1,1,0,0,0|0,0,0]=2 74 B14R0.344 CCCCCCCC[C@@H](CCC(=O)O)O CHEBI:36215 [0,1,1,0,0,0|0,0,0]=2 75 B14R0.344 CCCCCCCC[C@H](CCC(=O)O)O CHEBI:36216 [0,1,1,0,0,0|0,0,0]=2 76 B14R0.391 C(CCCCO)CCC[C@H](CC(=O)O)O CHEBI:79275 [0,1,1,0,0,0|1,0,0]=3 77 B14R0.391 CCCCCCCCCC(=O)CC(=O)O CHEBI:18037 [0,1,1,0,0,0|0,0,1]=3 78 B14R0.391 CCCCCCCCCC(=O)CC(=O)[O-] CHEBI:29743 [0,1,1,0,0,0|0,0,2]=4 79 B14R0.391 CCCCCCCCCC(CC(=O)O)O CHEBI:36206 [0,1,1,0,0,0|0,0,0]=2 80 B14R0.391 CCCCCCCCCC(CC(=O)[O-])O CHEBI:76616 [0,1,1,0,0,0|0,0,1]=3 81 B14R0.391 CCCCCCCCC[C@@H](CC(=O)O)O CHEBI:36210 [0,1,1,0,0,0|0,0,0]=2 82 B14R0.391 CCCCCCCCC[C@H](CC(=O)O)O CHEBI:43197 [0,1,1,0,0,0|0,0,0]=2 83 B14R0.394 C(CCCCCC(=O)O)CCCCCBr CHEBI:49519 [0,1,1,0,0,0|0,0,0]=2 84 B14R0.394 C(CCCCCC(=O)O)CCCCCN CHEBI:42025 [0,1,1,0,0,0|0,0,0]=2 85 B14R0.394 C(CCCCCC(=O)O)CCCCCO CHEBI:39567 [0,1,1,0,0,0|0,0,0]=2 86 B14R0.394 C(CCCCCC(=O)[O-])CCCCCO CHEBI:36204 [0,1,1,0,0,0|0,0,1]=3 87 B14R0.394 C(CCCC\C=C\C(=O)O)CCCCO CHEBI:79164 [0,1,1,0,0,0|0,0,2]=4 88 B14R0.394 CCCCCCCCCCCCC(=O)O CHEBI:45919 [0,1,1,0,0,0|0,0,0]=2 89 B14R0.394 CCCCCCCCCCCCC(=O)[O-] CHEBI:125832 [0,1,1,0,0,0|0,0,1]=3 90 B14R0.394 CCCCCCCCCCCCC(C)O CHEBI:84284 [0,1,1,0,0,0|1,0,1]=4 91 B12R0.251 CCCCCCCCC(C(=O)O)Br CHEBI:72820 [0,0,1,0,1,0|2,0,0]=4 92 B12R0.251 CCCCCCCCC(C(=O)O)O CHEBI:133172 [0,0,1,0,1,0|2,0,0]=4 93 B12R0.251 CCCCCCCCC(C(=O)[O-])O CHEBI:133174 [0,0,1,0,1,0|2,0,0]=4