0 B9R0.2 C(CCCO)CCC(=O)O CHEBI:79112 [0,0,0,0,0,0|2,0,1]=3 1 B9R0.2 CCCCCC#CC(=O)O CHEBI:60295 [0,0,0,0,0,0|1,0,3]=4 2 B9R0.2 CCCCCCCC(=O)C CHEBI:77927 [0,0,0,0,0,0|0,0,2]=2 3 B9R0.2 CCCCCCCC(=O)O CHEBI:28837 [0,0,0,0,0,0|1,0,1]=2 4 B9R0.2 CCCCCCCC(=O)[O-] CHEBI:132100 [0,0,0,0,0,0|1,0,2]=3 5 B9R0.2 CCCCCCCC(=O)[O-] CHEBI:25646 [0,0,0,0,0,0|1,0,2]=3 6 B9R0.2 CCCCCCCC(C)O CHEBI:78304 [0,0,0,0,0,0|0,0,0]=0 7 B9R0.2 CCCCCCOC(=O)C CHEBI:87510 [0,0,0,0,0,0|1,0,2]=3 8 B9R0.2 CCCCCSCC(=O)O CHEBI:65241 [0,0,0,0,0,0|2,0,1]=3 9 B9R0.2 CCCCC\C=C\C(=O)C CHEBI:133457 [0,0,0,0,0,0|0,0,4]=4 10 B9R0.2 CCCCC\C=C\C(=O)O CHEBI:86544 [0,0,0,0,0,0|1,0,3]=4 11 B9R0.2 CCOCCCOC(=O)C CHEBI:87294 [0,0,0,0,0,0|2,0,2]=4 12 B9R0.2 CCOCCOCC(=O)O CHEBI:131424 [0,0,0,0,0,0|3,0,1]=4 13 B9R0.2 COCCOCCC(=O)O CHEBI:67254 [0,0,0,0,0,0|3,0,1]=4 14 B8R0.4 C(CCNCCN)CN CHEBI:44736 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.4 C(CN)CNCCCN CHEBI:16841 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.4 C(C[NH3+])C[NH2+]CCC[NH3+] CHEBI:57920 [1,0,0,0,0,0|3,0,0]=4 17 B8R0.4 CCCCCCCC=C CHEBI:77443 [1,0,0,0,0,0|0,0,2]=3 18 B8R0.4 CCCCCCCC=O CHEBI:17935 [1,0,0,0,0,0|0,0,2]=3 19 B8R0.4 CCCCCCCCC CHEBI:32892 [1,0,0,0,0,0|0,0,0]=1 20 B8R0.4 CCCCCCCCN CHEBI:7728 [1,0,0,0,0,0|1,0,0]=2 21 B8R0.4 CCCCCCCCO CHEBI:16188 [1,0,0,0,0,0|0,0,0]=1 22 B8R0.4 CCCCCCN=C=O CHEBI:59058 [1,0,0,0,0,0|1,0,2]=4 23 B8R0.4 CCCC[SnH2]CCCC CHEBI:23686 [1,0,0,0,0,0|1,0,0]=2 24 B8R0.4 CCOCCOCCO CHEBI:40572 [1,0,0,0,0,0|2,0,0]=3 25 B8R0.4 COCCOCCOC CHEBI:46784 [1,0,0,0,0,0|3,0,0]=4 26 B8R0.4 CSCCCC\C=N\O CHEBI:50700 [1,0,0,0,0,0|2,0,1]=4 27 B8R0.7 C(CCC(=O)O)CCBr CHEBI:60700 [1,0,0,0,0,0|2,0,1]=4 28 B8R0.7 C(CCC(=O)O)CCN CHEBI:16586 [1,0,0,0,0,0|2,0,1]=4 29 B8R0.7 C(CCC(=O)O)CCN CHEBI:79212 [1,0,0,0,0,0|2,0,1]=4 30 B8R0.7 C(CCC(=O)O)CCO CHEBI:17869 [1,0,0,0,0,0|2,0,1]=4 31 B8R0.7 CC(CCCCC=C)O CHEBI:87586 [1,0,0,0,0,0|0,0,2]=3 32 B8R0.7 CC(COCCOC)N CHEBI:63044 [1,0,0,0,0,0|3,0,0]=4 33 B8R0.7 CCCCCCC(=O)C CHEBI:87434 [1,0,0,0,0,0|0,0,2]=3 34 B8R0.7 CCCCCCC(=O)O CHEBI:45571 [1,0,0,0,0,0|1,0,1]=3 35 B8R0.7 CCCCCCC(=O)[O-] CHEBI:32362 [1,0,0,0,0,0|1,0,2]=4 36 B8R0.7 CCCCCCC(C)O CHEBI:37869 [1,0,0,0,0,0|0,0,0]=1 37 B8R0.7 CCCCCC[C@@H](C)O CHEBI:37871 [1,0,0,0,0,0|0,0,0]=1 38 B8R0.7 CCCCCC[C@H](C)O CHEBI:37870 [1,0,0,0,0,0|0,0,0]=1 39 B8R0.7 CCCCCOC(=O)C CHEBI:87362 [1,0,0,0,0,0|1,0,2]=4 40 B8R0.7 CCCOCCC(=O)C CHEBI:132292 [1,0,0,0,0,0|1,0,2]=4 41 B10R0.3 CCCC(=O)OCCC(C)C CHEBI:87422 [0,1,0,0,0,0|2,0,1]=4 42 B10R0.3 CCCC(CCOC(=O)C)S CHEBI:77818 [0,1,0,0,0,0|1,0,2]=4 43 B10R0.4 C(CCCC(=O)O)CCCO CHEBI:79162 [0,1,0,0,0,0|1,0,1]=3 44 B10R0.4 CCCCCCCCC(=O)C CHEBI:77929 [0,1,0,0,0,0|0,0,2]=3 45 B10R0.4 CCCCCCCCC(=O)O CHEBI:29019 [0,1,0,0,0,0|1,0,1]=3 46 B10R0.4 CCCCCCCCC(=O)[O-] CHEBI:32361 [0,1,0,0,0,0|1,0,2]=4 47 B10R0.4 CS(=O)CCCCCCCN CHEBI:91155 [0,1,0,0,0,0|1,0,1]=3 48 B10R0.6 C(CCN)C[C@@H](CC(=O)O)N CHEBI:41030 [0,1,0,0,0,0|2,0,1]=4 49 B10R0.6 CCCCCC(=O)CC(=O)O CHEBI:44680 [0,1,0,0,0,0|1,0,2]=4 50 B10R0.6 CCCCCC(CC(=O)O)N CHEBI:73739 [0,1,0,0,0,0|1,0,1]=3 51 B10R0.6 CCCCCC(CC(=O)O)O CHEBI:37098 [0,1,0,0,0,0|1,0,1]=3 52 B10R0.6 CCCCCC(CC(=O)[O-])O CHEBI:133511 [0,1,0,0,0,0|1,0,2]=4 53 B10R0.6 CCCCC[C@@H](CC(=O)O)O CHEBI:37100 [0,1,0,0,0,0|1,0,1]=3 54 B10R0.6 CCCCC[C@H](CC(=O)O)O CHEBI:37099 [0,1,0,0,0,0|1,0,1]=3 55 B10R0.74 CCCCCCCC(=O)CC CHEBI:87309 [0,1,0,0,0,0|0,0,2]=3 56 B10R0.74 CCCCCCCC(=O)OC CHEBI:87432 [0,1,0,0,0,0|0,0,2]=3 57 B10R0.74 CCCCCCOC(=O)CC CHEBI:87549 [0,1,0,0,0,0|1,0,2]=4 58 B10R0.74 [*]SC(=O)CCCCCCC CHEBI:7725 [0,1,0,0,0,0|1,0,2]=4 59 B10R0.75 CCCCCCC(C(=O)O)N CHEBI:75145 [0,1,0,0,0,0|1,0,1]=3 60 B10R0.75 CCCCCCC(C(=O)O)O CHEBI:86543 [0,1,0,0,0,0|1,0,1]=3 61 B10R0.75 CCCCCCC(C(=O)[O-])O CHEBI:133514 [0,1,0,0,0,0|1,0,2]=4 62 B10R0.75 CCCCCCC(C(=O)[O-])[NH3+] CHEBI:133660 [0,1,0,0,0,0|1,0,2]=4 63 B10R0.75 CNCCCCC(C(=O)O)N CHEBI:64349 [0,1,0,0,0,0|2,0,1]=4 64 B10R0.75 CNCCCC[C@@H](C(=O)O)N CHEBI:17604 [0,1,0,0,0,0|2,0,1]=4 65 B10R0.75 CSCCCCC(C(=O)O)N CHEBI:50710 [0,1,0,0,0,0|2,0,1]=4 66 B10R0.97 CC(C)CCCCCC(=O)O CHEBI:37108 [0,1,0,0,0,0|1,0,1]=3 67 B10R0.97 C[C@H](CCCCCC(=O)O)O CHEBI:78949 [0,1,0,0,0,0|1,0,1]=3 68 B10R1.10 CCCC1CCOC(S1)C CHEBI:87335 [0,0,0,1,0,0|1,1,0]=3 69 B10R1.10 C\C=C\[C@H]1CCC[C@H](N1)C CHEBI:8217 [0,0,0,1,0,0|1,0,2]=4 70 B10R1.16 CCCCC1CC(=O)OC1 CHEBI:87416 [0,0,0,1,0,0|1,0,2]=4 71 B10R1.18 C1CCC(CC1)CC(=O)O CHEBI:37277 [0,0,0,1,0,0|1,0,1]=3 72 B10R1.61 C1CCC(C(C1)C(=O)O)O CHEBI:37377 [0,0,0,1,0,0|2,0,1]=4 73 B10R1.64 CC(=O)CC1CCCN1C CHEBI:84448 [0,0,0,1,0,0|1,0,2]=4 74 B10R1.64 CC(=O)C[C@@H]1CCCN1C CHEBI:92 [0,0,0,1,0,0|1,0,2]=4 75 B10R1.64 CC(=O)C[C@H]1CCCN1C CHEBI:46750 [0,0,0,1,0,0|1,0,2]=4 76 B10R1.66 C1CCC(C1)CCC(=O)O CHEBI:50899 [0,0,0,1,0,0|1,0,1]=3 77 B7R0.1 C(CCCN)CCN CHEBI:39618 [2,0,0,0,0,0|2,0,0]=4 78 B7R0.1 C(CCCO)CCO CHEBI:43078 [2,0,0,0,0,0|1,0,0]=3 79 B7R0.1 C(CCN)CCNO CHEBI:50440 [2,0,0,0,0,0|2,0,0]=4 80 B7R0.1 C(CO)CSCCO CHEBI:87679 [2,0,0,0,0,0|2,0,0]=4 81 B7R0.1 CCCCCCC=C CHEBI:46708 [2,0,0,0,0,0|0,0,2]=4 82 B7R0.1 CCCCCCCC CHEBI:17590 [2,0,0,0,0,0|0,0,0]=2 83 B7R0.1 CCCCOCCO CHEBI:63921 [2,0,0,0,0,0|1,0,0]=3 84 B7R0.1 CCCSSCCC CHEBI:45758 [2,0,0,0,0,0|2,0,0]=4 85 B7R0.1 CCNCCNCC CHEBI:182290 [2,0,0,0,0,0|2,0,0]=4 86 B7R0.1 COCCOCCO CHEBI:44836 [2,0,0,0,0,0|2,0,0]=4 87 B7R0.4 CCCCCC(=O)C CHEBI:5672 [2,0,0,0,0,0|0,0,2]=4 88 B7R0.4 CCCCCC(=O)O CHEBI:30776 [2,0,0,0,0,0|1,0,1]=4 89 B7R0.4 CCCCC[C@H](C)O CHEBI:87378 [2,0,0,0,0,0|0,0,0]=2 90 B9R0.5 CCCCCC(=O)OCC CHEBI:86055 [1,1,0,0,0,0|1,0,1]=4 91 B9R0.5 CCCCOC(=O)CCC CHEBI:87429 [1,1,0,0,0,0|1,0,1]=4 92 B9R0.5 CCCCOC(C)OCC CHEBI:87383 [1,1,0,0,0,0|2,0,0]=4 93 B9R0.45 C(CCCCN)CCCN CHEBI:73112 [1,1,0,0,0,0|1,0,0]=3 94 B9R0.45 C(CCCCO)CCCO CHEBI:44630 [1,1,0,0,0,0|0,0,0]=2 95 B9R0.45 C(CCNCCCN)CN CHEBI:16610 [1,1,0,0,0,0|2,0,0]=4 96 B9R0.45 C(CC[NH2+]CCC[NH3+])C[NH3+] CHEBI:57834 [1,1,0,0,0,0|2,0,0]=4 97 B9R0.45 C(COCCOCCO)O CHEBI:44926 [1,1,0,0,0,0|2,0,0]=4 98 B9R0.45 CCCCCCCCC#C CHEBI:87322 [1,1,0,0,0,0|0,0,1]=3 99 B9R0.45 CCCCCCCCC=C CHEBI:87315 [1,1,0,0,0,0|0,0,1]=3 100 B9R0.45 CCCCCCCCC=O CHEBI:84268 [1,1,0,0,0,0|0,0,1]=3 101 B9R0.45 CCCCCCCCCC CHEBI:41808 [1,1,0,0,0,0|0,0,0]=2 102 B9R0.45 CCCCCCCCCO CHEBI:35986 [1,1,0,0,0,0|0,0,0]=2 103 B9R0.45 CCCCCCCCOO CHEBI:25644 [1,1,0,0,0,0|0,0,0]=2 104 B9R0.45 CSCCCCC\C=N\O CHEBI:50701 [1,1,0,0,0,0|1,0,1]=4 105 B9R0.46 CCCC#CCC(CC)O CHEBI:131369 [1,1,0,0,0,0|0,0,2]=4 106 B9R0.46 CCCCCCC(CO)O CHEBI:34056 [1,1,0,0,0,0|0,0,0]=2 107 B9R0.46 CCCCCC[C@@H](CO)O CHEBI:37873 [1,1,0,0,0,0|0,0,0]=2 108 B9R0.46 CCCCCC[C@H](CO)O CHEBI:37874 [1,1,0,0,0,0|0,0,0]=2 109 B9R0.46 CCCCCOC(=O)CC CHEBI:87373 [1,1,0,0,0,0|1,0,1]=4 110 B9R0.46 CCCC[SnH2]CC(CC)O CHEBI:22841 [1,1,0,0,0,0|1,0,0]=3 111 B9R0.46 CC[C@H](C)CCCCCO CHEBI:83010 [1,1,0,0,0,0|0,0,0]=2 112 B9R0.1 CC(C)CCCC(C)CO CHEBI:83104 [1,1,0,0,0,0|2,0,0]=4 113 B9R0.1 C[C@@H](CCCC(C)C)CO CHEBI:83008 [1,1,0,0,0,0|2,0,0]=4 114 B9R0.1 C[C@H](CCCC(C)C)CO CHEBI:83009 [1,1,0,0,0,0|2,0,0]=4 115 B9R0.4 CCCCC(CC(=O)O)O CHEBI:132838 [1,1,0,0,0,0|1,0,1]=4 116 B9R0.47 CCCCCC(C(=O)O)N CHEBI:64304 [1,1,0,0,0,0|1,0,1]=4 117 B9R0.47 CCCCCC(C(=O)O)O CHEBI:73752 [1,1,0,0,0,0|1,0,1]=4 118 B9R0.47 CCCCC[C@@H](C(=O)O)N CHEBI:40682 [1,1,0,0,0,0|1,0,1]=4 119 B9R0.47 CCCCC[C@H](C(=O)O)N CHEBI:73738 [1,1,0,0,0,0|1,0,1]=4 120 B9R0.55 CC(CCCCC(=O)O)O CHEBI:78774 [1,1,0,0,0,0|1,0,1]=4 121 B9R0.55 C[C@@H](CCCCC(=O)O)O CHEBI:78781 [1,1,0,0,0,0|1,0,1]=4 122 B9R0.55 C[C@H](CCCCC(=O)O)O CHEBI:78775 [1,1,0,0,0,0|1,0,1]=4 123 B11R0.147 CCCCC(C)CCOC(=O)C CHEBI:87326 [0,2,0,0,0,0|0,0,2]=4 124 B11R0.180 CC(CCCC(C)(C)O)CC=O CHEBI:53459 [0,2,0,0,0,0|1,0,1]=4 125 B11R0.30 C[C@H](CCCCCCC(=O)O)O CHEBI:78839 [0,2,0,0,0,0|0,0,1]=3 126 B11R0.40 CCCCCCCCC(=O)OC CHEBI:44499 [0,2,0,0,0,0|0,0,2]=4 127 B11R0.42 CCCCCCCC(=O)C(=O)O CHEBI:55523 [0,2,0,0,0,0|1,0,1]=4 128 B11R0.42 CCCCCCCC(C(=O)O)O CHEBI:73753 [0,2,0,0,0,0|0,0,1]=3 129 B11R0.42 CCCCCCC[C@H](C(=O)O)O CHEBI:55538 [0,2,0,0,0,0|0,0,1]=3 130 B11R0.42 CCCCCCC[C@H](C(=O)[O-])O CHEBI:55540 [0,2,0,0,0,0|0,0,1]=3 131 B11R0.42 CSCCCCCC(C(=O)O)N CHEBI:50711 [0,2,0,0,0,0|1,0,1]=4 132 B11R0.46 CCCCCC(=O)OCC(C)C CHEBI:87421 [0,2,0,0,0,0|1,0,1]=4 133 B11R0.148 C(CCCC=O)CCCC(=O)O CHEBI:78700 [0,2,0,0,0,0|1,0,1]=4 134 B11R0.148 C(CCCCN)CCCC(=O)O CHEBI:73740 [0,2,0,0,0,0|1,0,1]=4 135 B11R0.148 C(CCCCO)CCCC(=O)O CHEBI:79121 [0,2,0,0,0,0|1,0,1]=4 136 B11R0.148 C=CCCCCCCCC(=O)O CHEBI:32381 [0,2,0,0,0,0|1,0,1]=4 137 B11R0.148 CC(C)CCCCCCCC=O CHEBI:87150 [0,2,0,0,0,0|1,0,0]=3 138 B11R0.148 CC(C)CCCCCCCCO CHEBI:87138 [0,2,0,0,0,0|1,0,0]=3 139 B11R0.148 CCCCCCCCCC(=O)C CHEBI:17700 [0,2,0,0,0,0|0,0,2]=4 140 B11R0.148 CCCCCCCCCC(=O)O CHEBI:30813 [0,2,0,0,0,0|1,0,1]=4 141 B11R0.148 CCCCCCCCCC(C)O CHEBI:77930 [0,2,0,0,0,0|0,0,0]=2 142 B11R0.148 CCCCCCCCOC(=O)C CHEBI:87495 [0,2,0,0,0,0|0,0,2]=4 143 B11R0.148 CCCCCCCCSC(=O)C CHEBI:87547 [0,2,0,0,0,0|0,0,2]=4 144 B11R0.148 CCCCCCC\C=C/C(=O)O CHEBI:50466 [0,2,0,0,0,0|1,0,1]=4 145 B11R0.148 CCCCCCC\C=C\C(=O)O CHEBI:50465 [0,2,0,0,0,0|1,0,1]=4 146 B11R0.148 CCCCCCC\C=C\C(=O)O CHEBI:50467 [0,2,0,0,0,0|1,0,1]=4 147 B11R0.148 CCCCCC\C=C\CC(=O)O CHEBI:37809 [0,2,0,0,0,0|1,0,1]=4 148 B11R0.148 CCCCCC\C=C\CC(=O)O CHEBI:61200 [0,2,0,0,0,0|1,0,1]=4 149 B11R0.148 CCCCCOCCOC(=O)C CHEBI:87270 [0,2,0,0,0,0|0,0,2]=4 150 B11R0.148 CCCCC\C=C/CCC(=O)O CHEBI:32380 [0,2,0,0,0,0|1,0,1]=4 151 B11R0.148 CS(=O)CCCCCCCC#N CHEBI:91154 [0,2,0,0,0,0|1,0,1]=4 152 B11R0.148 CS(=O)CCCCCCCCN CHEBI:91158 [0,2,0,0,0,0|1,0,1]=4 153 B11R0.159 CCCCCCCCS(=O)(=O)O CHEBI:39422 [0,2,0,0,0,0|2,0,0]=4 154 B11R0.159 CCCCCCCC[N+](C)(C)C CHEBI:346954 [0,2,0,0,0,0|2,0,0]=4 155 B11R0.159 CCCCCCCC[N+](C)(C)C CHEBI:55321 [0,2,0,0,0,0|2,0,0]=4 156 B11R0.176 C(CCC(=O)O)CC(CCS)S CHEBI:18047 [0,2,0,0,0,0|1,0,1]=4 157 B11R0.176 C(CCC(=O)O)C[C@@H](CCS)S CHEBI:30318 [0,2,0,0,0,0|1,0,1]=4 158 B11R0.176 C(CCC(=O)O)C[C@H](CCS)S CHEBI:45230 [0,2,0,0,0,0|1,0,1]=4 159 B11R0.68 CCCC[C@H](C)[C@H](CC(=O)O)O CHEBI:72563 [0,2,0,0,0,0|1,0,1]=4 160 B11R0.4 CCCCCCCC(=O)OCC CHEBI:87426 [0,2,0,0,0,0|0,0,2]=4 161 B11R0.4 CCCCCCCC(C)CCC CHEBI:84250 [0,2,0,0,0,0|1,0,0]=3 162 B9R1.8 C1CCN(CC1)CCO CHEBI:61238 [1,0,0,1,0,0|1,0,0]=3 163 B9R1.8 C1COCCN1CCO CHEBI:67144 [1,0,0,1,0,0|2,0,0]=4 164 B9R1.8 CCC[C@H]1CCCCN1 CHEBI:28322 [1,0,0,1,0,0|1,0,0]=3 165 B9R1.12 CCCCC1CCCO1 CHEBI:39028 [1,0,0,1,0,0|0,0,0]=2 166 B9R1.103 C1CCCC#CCCC1 CHEBI:37816 [1,0,0,1,0,0|0,0,2]=4 167 B9R1.103 C1COCCOCCO1 CHEBI:32400 [1,0,0,1,0,0|2,0,0]=4 168 B9R1.6 C1CCC(CC1)C(=O)O CHEBI:36096 [1,0,0,1,0,0|1,0,1]=4 169 B9R1.6 CN(C)C1CCCCC1 CHEBI:59022 [1,0,0,1,0,0|2,0,0]=4 170 B11R1.166 CC1CCC(C(C1)O)C(C)C CHEBI:25187 [0,1,0,1,0,0|2,0,0]=4 171 B11R1.166 C[C@@H]1CC[C@@H]([C@@H](C1)O)C(C)C CHEBI:18451 [0,1,0,1,0,0|2,0,0]=4 172 B11R1.166 C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C CHEBI:15409 [0,1,0,1,0,0|2,0,0]=4 173 B11R1.166 C[C@@H]1CC[C@H]([C@H](C1)O)C(C)C CHEBI:15402 [0,1,0,1,0,0|2,0,0]=4 174 B11R1.166 C[C@H]1CC[C@@H]([C@H](C1)O)C(C)C CHEBI:76306 [0,1,0,1,0,0|2,0,0]=4 175 B11R1.928 C1CCC(CC1)(CC(=O)O)O CHEBI:37276 [0,1,0,1,0,0|1,0,1]=4 176 B11R2.533 CC1CCC2CC1C2(C)C CHEBI:35710 [0,0,0,2,0,0|1,0,0]=3 177 B11R2.432 CN1[C@@H]2CC[C@H]1C[C@@H](C2)O CHEBI:15742 [0,0,0,2,0,0|1,0,0]=3 178 B11R2.432 CN1[C@@H]2CC[C@H]1C[C@H](C2)O CHEBI:15884 [0,0,0,2,0,0|1,0,0]=3 179 B11R2.432 C[NH+]1[C@@H]2CC[C@H]1C[C@@H](C2)O CHEBI:57493 [0,0,0,2,0,0|1,0,0]=3 180 B11R2.432 C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)O CHEBI:57554 [0,0,0,2,0,0|1,0,0]=3 181 B11R2.1034 C1C(O1)CCCCC2CO2 CHEBI:23705 [0,0,0,2,0,0|1,0,0]=3