0 B9R1.35 CC(=O)C1=CC=C(C)O1 HMDB0035226 [0,0,0,0,0,0|0,0,0]=0 1 B9R1.35 CC(=O)C1=CC=C(C)S1 HMDB0033130 [0,0,0,0,0,0|0,1,0]=1 2 B9R1.35 CC(=O)C1CCC(=O)O1 HMDB0038072 [0,0,0,0,0,0|1,0,3]=4 3 B9R1.35 CC(C)C1=CC=C(C)O1 HMDB0033238 [0,0,0,0,0,0|1,0,1]=2 4 B9R1.35 CC(C)C1=CSC(C)=N1 HMDB0040100 [0,0,0,0,0,0|3,0,1]=4 5 B9R1.35 CC(C)C1=NC(C)=CS1 HMDB0037156 [0,0,0,0,0,0|3,0,1]=4 6 B9R1.35 CC(C)C1OC(=O)C=C1 HMDB0041474 [0,0,0,0,0,0|2,0,2]=4 7 B9R1.35 CC(O)C1OC(=O)C=C1 HMDB0033285 [0,0,0,0,0,0|1,0,3]=4 8 B9R1.35 OC(=O)C1=CC(O)=CN1 HMDB0034368 [0,0,0,0,0,0|4,0,0]=4 9 B8R1.1 CC1=CC=C(CS)O1 HMDB0039800 [1,0,0,0,0,0|0,1,1]=3 10 B8R1.1 CC1=CC=C(O1)C=O HMDB0033002 [1,0,0,0,0,0|0,0,0]=1 11 B8R1.1 CC1=CC=C(S1)C=O HMDB0032431 [1,0,0,0,0,0|0,1,0]=2 12 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [1,0,0,0,0,0|0,0,1]=2 13 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [1,0,0,0,0,0|0,1,1]=3 14 B8R1.1 CCC1=CN=C(C)O1 HMDB0037859 [1,0,0,0,0,0|1,0,1]=3 15 B8R1.1 CCC1=CN=C(C)S1 HMDB0040096 [1,0,0,0,0,0|1,1,1]=4 16 B8R1.1 CCC1=COC(C)=N1 HMDB0037838 [1,0,0,0,0,0|2,0,1]=4 17 B8R1.1 CCC1=CSC(C)=N1 HMDB0029731 [1,0,0,0,0,0|2,0,1]=4 18 B8R1.1 CCC1=NC(C)=CO1 HMDB0037837 [1,0,0,0,0,0|2,0,1]=4 19 B8R1.1 CCC1=NC(C)=CS1 HMDB0029730 [1,0,0,0,0,0|2,0,1]=4 20 B8R1.1 CCC1=NC=C(C)O1 HMDB0037858 [1,0,0,0,0,0|1,0,1]=3 21 B8R1.1 COC1=CN=C(C)S1 HMDB0037178 [1,0,0,0,0,0|2,1,0]=4 22 B8R1.1 CSC1=CC=C(C)O1 HMDB0041566 [1,0,0,0,0,0|1,0,0]=2 23 B8R1.1 CSC1=CC=C(C)S1 HMDB0040259 [1,0,0,0,0,0|1,1,0]=3 24 B8R1.7 CC(=O)C1=CC=CN1 HMDB0035882 [1,0,0,0,0,0|1,0,0]=2 25 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [1,0,0,0,0,0|0,0,0]=1 26 B8R1.7 CC(=O)C1=CC=CS1 HMDB0033133 [1,0,0,0,0,0|0,1,0]=2 27 B8R1.7 CC(=O)C1=CSC=C1 HMDB0033134 [1,0,0,0,0,0|2,0,0]=3 28 B8R1.7 CC(=O)C1=NC=CO1 HMDB0038175 [1,0,0,0,0,0|1,0,0]=2 29 B8R1.7 CC(=O)C1=NC=CS1 HMDB0032964 [1,0,0,0,0,0|1,1,0]=3 30 B8R1.7 CC(=O)N1CCC=C1 HMDB0031163 [1,0,0,0,0,0|2,0,1]=4 31 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [1,0,0,0,0,0|1,0,1]=3 32 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [1,0,0,0,0,0|0,1,1]=3 33 B10R1.14 CCC(=O)C1=CC=C(C)S1 HMDB0040231 [0,1,0,0,0,0|0,1,0]=2 34 B10R1.58 CC(C)C1=NC(C)=C(C)O1 HMDB0037871 [0,1,0,0,0,0|2,0,1]=4 35 B10R1.59 CC(=O)C1=C(C)C=C(C)O1 HMDB0032159 [0,1,0,0,0,0|0,0,0]=1 36 B10R1.59 CC(=O)C1=C(C)N=C(C)O1 HMDB0038174 [0,1,0,0,0,0|1,0,0]=2 37 B10R1.59 CC(=O)C1=C(C)N=C(C)S1 HMDB0041484 [0,1,0,0,0,0|1,1,0]=3 38 B10R1.59 CC(=O)C1=C(C)OC(C)=C1 HMDB0029563 [0,1,0,0,0,0|2,0,0]=3 39 B10R1.59 CC(=O)C1=C(C)SC(C)=C1 HMDB0040589 [0,1,0,0,0,0|2,0,0]=3 40 B10R1.59 CC(=O)C1=C(O)C=C(C)S1 HMDB0032334 [0,1,0,0,0,0|0,1,0]=2 41 B8R0.8 CCC/C=C(\C)C(C)=O HMDB0031590 [0,0,1,0,0,0|1,0,2]=4 42 B8R0.9 C/C=C(/C)CCC(C)=O HMDB0031591 [0,0,1,0,0,0|1,0,2]=4 43 B8R0.9 CC(=O)/C=C/C(=O)C=O HMDB0032651 [0,0,1,0,0,0|3,0,0]=4 44 B8R0.23 CC(OC(C)=O)C(C)=O HMDB0033698 [0,0,1,0,0,0|1,0,2]=4 45 B8R0.28 CC(C)/C=C\C=C(C)C HMDB0031415 [0,0,1,0,0,0|2,0,1]=4 46 B8R0.28 CC(C)=C/C=C\C(C)=O HMDB0031582 [0,0,1,0,0,0|1,0,0]=2 47 B8R0.28 CC(C)=CCCC(C)=O HMDB0035915 [0,0,1,0,0,0|1,0,2]=4 48 B8R0.28 CC(C)=CCOC(C)=O HMDB0029314 [0,0,1,0,0,0|2,0,1]=4 49 B8R0.28 CC(C)=CCSC(C)=O HMDB0031698 [0,0,1,0,0,0|2,0,1]=4 50 B8R0.28 CC(C)C/C=C/C(C)=O HMDB0032403 [0,0,1,0,0,0|1,0,2]=4 51 B8R0.28 OC(=O)C/C=C/C(O)=O HMDB0000620 [0,0,1,0,0,0|2,0,1]=4 52 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [0,0,0,0,0,1|2,0,0]=3 53 B10R1.13 CC(=C)C1=CC=C(C)CC1 HMDB0037013 [0,0,0,0,0,1|2,0,0]=3 54 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [0,0,0,0,0,1|1,0,0]=2 55 B10R1.13 CC(=O)C1=NC=C(C)C=C1 HMDB0040222 [0,0,0,0,0,1|1,0,0]=2 56 B10R1.13 CC(=O)C1CCC(C)=CC1 HMDB0033434 [0,0,0,0,0,1|1,0,2]=4 57 B10R1.13 CC(C)=C1CCC(C)=CC1 HMDB0036994 [0,0,0,0,0,1|2,0,1]=4 58 B10R1.13 CC(C)C1=CC=C(C)CC1 HMDB0036995 [0,0,0,0,0,1|2,0,1]=4 59 B10R1.13 CC(O)C1=CC=C(C)C=C1 HMDB0034378 [0,0,0,0,0,1|1,0,2]=4 60 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [0,0,0,0,0,1|2,0,0]=3 61 B10R1.113 CC(=O)C1=CC=CC(C)=N1 HMDB0037072 [0,0,0,0,0,1|1,0,0]=2 62 B10R1.113 CC(=O)C1=CC=NC(C)=C1 HMDB0040223 [0,0,0,0,0,1|1,0,0]=2 63 B10R1.113 CC(=O)C1=NC(C)=NC=C1 HMDB0037819 [0,0,0,0,0,1|1,0,0]=2 64 B10R1.113 CC(=O)C1=NC=CC(C)=C1 HMDB0037071 [0,0,0,0,0,1|1,0,0]=2 65 B10R1.113 CC(C)=C1CCC=C(C)C1 HMDB0033200 [0,0,0,0,0,1|2,0,1]=4 66 B10R1.113 CC(C)C1=CC=CC(C)=C1 HMDB0037051 [0,0,0,0,0,1|2,0,1]=4 67 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [0,0,0,0,0,1|3,0,0]=4 68 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [1,0,1,0,0,0|1,0,0]=3 69 B7R0.4 CC/C=C/CC(C)=O HMDB0031487 [1,0,1,0,0,0|0,0,2]=4 70 B7R0.4 CCC/C=C/C(C)=O HMDB0031486 [1,0,1,0,0,0|0,0,2]=4 71 B7R0.5 CC(=O)C(/C)=C\C=O HMDB0033569 [1,0,1,0,0,0|2,0,0]=4 72 B7R0.6 CC(=C)CCC(C)=O HMDB0031551 [1,0,1,0,0,0|1,0,1]=4 73 B7R0.6 CC(=O)COC(C)=O HMDB0034466 [1,0,1,0,0,0|1,0,1]=4 74 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [2,0,0,0,0,0|0,1,1]=4 75 B7R1.1 CCC1=CC=CO1 HMDB0040587 [2,0,0,0,0,0|0,0,1]=3 76 B7R1.1 CCC1=CC=CS1 HMDB0035384 [2,0,0,0,0,0|0,1,1]=4 77 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [2,0,0,0,0,0|1,0,0]=3 78 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [2,0,0,0,0,0|0,0,0]=2 79 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [2,0,0,0,0,0|0,1,0]=3 80 B7R1.1 OCC1=CC=CO1 HMDB0013742 [2,0,0,0,0,0|0,0,2]=4 81 B7R1.1 SCC1=CC=CO1 HMDB0032915 [2,0,0,0,0,0|0,1,1]=4 82 B7R1.2 CC1=CC(C)=CO1 HMDB0032965 [2,0,0,0,0,0|2,0,0]=4 83 B7R1.2 CC1=CC(C)=CS1 HMDB0032978 [2,0,0,0,0,0|2,0,0]=4 84 B7R1.2 CC1=CC=C(C)N1 HMDB0032973 [2,0,0,0,0,0|1,0,0]=3 85 B7R1.2 CC1=CC=C(C)O1 HMDB0033182 [2,0,0,0,0,0|0,0,0]=2 86 B7R1.2 CC1=CC=C(C)S1 HMDB0032979 [2,0,0,0,0,0|0,1,0]=3 87 B7R1.2 CC1=CN=C(C)O1 HMDB0032969 [2,0,0,0,0,0|1,0,0]=3 88 B7R1.2 CC1=CN=C(C)S1 HMDB0032975 [2,0,0,0,0,0|1,1,0]=4 89 B7R1.2 CC1=NC(C)=CO1 HMDB0032968 [2,0,0,0,0,0|2,0,0]=4 90 B7R1.2 CC1=NC(C)=CS1 HMDB0032974 [2,0,0,0,0,0|2,0,0]=4 91 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [2,0,0,0,0,0|0,0,1]=3 92 B9R1.7 CCCC1=CN=C(C)O1 HMDB0037860 [1,1,0,0,0,0|1,0,1]=4 93 B9R1.7 CCCC1=NC=C(C)O1 HMDB0037861 [1,1,0,0,0,0|1,0,1]=4 94 B9R1.21 OCC1=CC=C(O1)C=O HMDB0034355 [1,1,0,0,0,0|0,0,0]=2 95 B9R1.22 CCC1=C(C)N=C(C)O1 HMDB0037867 [1,1,0,0,0,0|1,0,1]=4 96 B9R1.23 CCC1=NC(C)=C(C)O1 HMDB0037865 [1,1,0,0,0,0|1,0,1]=4 97 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [1,1,0,0,0,0|1,0,0]=3 98 B9R1.11 CCC(=O)C1=CC=CO1 HMDB0040280 [1,1,0,0,0,0|0,0,0]=2 99 B9R1.11 CCC(=O)C1=CC=CS1 HMDB0033159 [1,1,0,0,0,0|0,1,0]=3 100 B9R1.11 CCC(=O)C1=NC=CS1 HMDB0037168 [1,1,0,0,0,0|1,1,0]=4 101 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [1,1,0,0,0,0|0,0,0]=2 102 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [1,1,0,0,0,0|0,1,0]=3 103 B9R1.11 CSC(=O)C1=CC=CO1 HMDB0037762 [1,1,0,0,0,0|0,0,0]=2 104 B9R1.41 CC(=O)C1=C(C)C=CO1 HMDB0034877 [1,1,0,0,0,0|0,0,0]=2 105 B9R1.41 CC(=O)C1=C(C)C=CS1 HMDB0041502 [1,1,0,0,0,0|0,1,0]=3 106 B9R1.41 CN1C=CC=C1C(C)=O HMDB0040360 [1,1,0,0,0,0|1,0,0]=3 107 B11R1.3 COC1=CC=C(C=C1)C(C)=O HMDB0032570 [0,1,0,0,0,1|1,0,0]=3 108 B11R1.21 CC(=O)C1=CC(O)=C(O)C=C1 HMDB0029661 [0,1,0,0,0,1|2,0,0]=4 109 B11R1.22 CC(C=O)C1=CC=C(C)C=C1 HMDB0033382 [0,1,0,0,0,1|1,0,1]=4 110 B11R1.22 COC(=O)C1=CC=C(O)C=C1 HMDB0032572 [0,1,0,0,0,1|2,0,0]=4 111 B11R1.22 OCC(=O)C1=CC=C(O)C=C1 HMDB0029657 [0,1,0,0,0,1|2,0,0]=4 112 B11R1.166 CC(=O)C1=C(C)C=C(C)C=C1 HMDB0032140 [0,1,0,0,0,1|1,0,0]=3 113 B11R1.166 CC(=O)C1=C(C)N=C(C)C=N1 HMDB0039999 [0,1,0,0,0,1|2,0,0]=4 114 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 HMDB0029659 [0,1,0,0,0,1|2,0,0]=4 115 B11R1.166 CC(C)=C1CCC(C)=CC1=O HMDB0036999 [0,1,0,0,0,1|2,0,0]=4 116 B11R1.314 CC(=O)C(=O)C1=CC=C(C)O1 HMDB0033003 [0,1,0,0,0,1|0,0,0]=2 117 B11R1.645 CC(=O)SC1=C(C)OC(C)=C1 HMDB0032234 [0,1,0,0,0,1|2,0,0]=4 118 B11R1.74 CC(=O)C1=CC(O)=CC(O)=C1 HMDB0029662 [0,1,0,0,0,1|2,0,0]=4 119 B11R1.159 CC(=O)C1=C(O)C(O)=CC=C1 HMDB0029658 [0,1,0,0,0,1|2,0,0]=4 120 B11R1.167 CC(=O)C1=C(C)N=CC(C)=N1 HMDB0039998 [0,1,0,0,0,1|1,0,0]=3 121 B11R1.167 CC(=O)C1=C(O)C=CC(C)=C1 HMDB0032592 [0,1,0,0,0,1|1,0,0]=3 122 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 HMDB0032629 [0,1,0,0,0,1|2,0,0]=4 123 B11R1.266 COC1=CC=CC(=C1)C(O)=O HMDB0032606 [0,1,0,0,0,1|2,0,0]=4 124 B11R1.15 CC(CC=O)C1=CC=C(C)O1 HMDB0036169 [0,2,0,0,0,0|0,0,1]=3 125 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [0,0,1,1,0,0|1,0,1]=4 126 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [0,0,1,1,0,0|1,0,1]=4 127 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [0,0,1,1,0,0|2,0,0]=4 128 B9R0.55 OC(=O)/C=C/C=C/C(O)=O HMDB0002349 [0,0,1,0,0,1|2,0,0]=4 129 B9R0.55 OC(=O)/C=C\C=C/C(O)=O HMDB0006331 [0,0,1,0,0,1|2,0,0]=4 130 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [1,0,0,0,0,1|1,0,0]=3 131 B9R1.2 CCC1=CN=CC(C)=N1 HMDB0041569 [1,0,0,0,0,1|1,0,1]=4 132 B9R1.2 COC1=CN=CC(C)=N1 HMDB0040143 [1,0,0,0,0,1|2,0,0]=4 133 B9R1.2 CSC1=CN=CC(C)=N1 HMDB0040061 [1,0,0,0,0,1|2,0,0]=4 134 B9R1.13 CC(=O)CC1=CC=CO1 HMDB0032917 [1,0,0,0,0,1|0,0,0]=2 135 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [0,0,0,0,0,2|1,0,0]=3