0 B8R1.7 CC(=O)C1=CC=CN1 HMDB0035882 [0,0,0,0,0,0|0,0,0]=0 1 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [0,0,0,0,0,0|1,0,0]=1 2 B8R1.7 CC(=O)C1=CC=CS1 HMDB0033133 [0,0,0,0,0,0|1,0,0]=1 3 B8R1.7 CC(=O)C1=CSC=C1 HMDB0033134 [0,0,0,0,0,0|2,0,0]=2 4 B8R1.7 CC(=O)C1=NC=CO1 HMDB0038175 [0,0,0,0,0,0|1,0,1]=2 5 B8R1.7 CC(=O)C1=NC=CS1 HMDB0032964 [0,0,0,0,0,0|1,0,1]=2 6 B8R1.7 CC(=O)C1=NCCC1 HMDB0031308 [0,0,0,0,0,0|0,0,4]=4 7 B8R1.7 CC(=O)C1=NCCS1 HMDB0033561 [0,0,0,0,0,0|1,0,3]=4 8 B8R1.7 CC(=O)C1CCCN1 HMDB0037293 [0,0,0,0,0,0|0,0,4]=4 9 B8R1.7 CC(=O)N1CCC=C1 HMDB0031163 [0,0,0,0,0,0|2,0,1]=3 10 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [0,0,0,0,0,0|2,0,1]=3 11 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [0,0,0,0,0,0|1,1,1]=3 12 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [1,0,0,0,0,0|1,0,1]=3 13 B7R1.1 CCC1=CC=CO1 HMDB0040587 [1,0,0,0,0,0|1,0,1]=3 14 B7R1.1 CCC1=CC=CS1 HMDB0035384 [1,0,0,0,0,0|1,0,1]=3 15 B7R1.1 CCC1=COC=C1 HMDB0040588 [1,0,0,0,0,0|2,0,1]=4 16 B7R1.1 CCC1=CSC=C1 HMDB0035385 [1,0,0,0,0,0|2,0,1]=4 17 B7R1.1 CCC1=NC=CS1 HMDB0040036 [1,0,0,0,0,0|1,0,2]=4 18 B7R1.1 CSC1=CSC=C1 HMDB0032939 [1,0,0,0,0,0|3,0,0]=4 19 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [1,0,0,0,0,0|0,0,0]=1 20 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [1,0,0,0,0,0|1,0,0]=2 21 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [1,0,0,0,0,0|1,0,0]=2 22 B7R1.1 OCC1=CC=CO1 HMDB0013742 [1,0,0,0,0,0|1,0,2]=4 23 B7R1.1 OCC1=CC=CS1 HMDB0032993 [1,0,0,0,0,0|1,0,2]=4 24 B7R1.1 SCC1=CC=CO1 HMDB0032915 [1,0,0,0,0,0|1,1,1]=4 25 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,0,0,0,0,0|1,1,1]=4 26 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,1,0,0,0,0|0,0,0]=1 27 B9R1.11 CCC(=O)C1=CC=CO1 HMDB0040280 [0,1,0,0,0,0|1,0,0]=2 28 B9R1.11 CCC(=O)C1=CC=CS1 HMDB0033159 [0,1,0,0,0,0|1,0,0]=2 29 B9R1.11 CCC(=O)C1=NC=CS1 HMDB0037168 [0,1,0,0,0,0|1,0,1]=3 30 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [0,1,0,0,0,0|1,0,0]=2 31 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,1,0,0,0,0|1,0,0]=2 32 B9R1.11 CSC(=O)C1=CC=CO1 HMDB0037762 [0,1,0,0,0,0|1,0,0]=2 33 B9R1.35 CC(=O)C1=CC=C(C)O1 HMDB0035226 [0,1,0,0,0,0|1,0,0]=2 34 B9R1.35 CC(=O)C1=CC=C(C)S1 HMDB0033130 [0,1,0,0,0,0|1,0,0]=2 35 B9R1.35 CC(C)C1=CC=C(C)O1 HMDB0033238 [0,1,0,0,0,0|2,0,1]=4 36 B9R1.35 OC(=O)C1=CC(O)=CN1 HMDB0034368 [0,1,0,0,0,0|1,0,0]=2 37 B9R1.41 CC(=O)C1=C(C)C=CO1 HMDB0034877 [0,1,0,0,0,0|1,0,0]=2 38 B9R1.41 CC(=O)C1=C(C)C=CS1 HMDB0041502 [0,1,0,0,0,0|1,0,0]=2 39 B9R1.41 CN1C=CC=C1C(C)=O HMDB0040360 [0,1,0,0,0,0|0,0,0]=1 40 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,0,1,0,0,0|2,0,0]=3 41 B7R0.4 CC/C=C/CC(C)=O HMDB0031487 [0,0,1,0,0,0|1,0,2]=4 42 B7R0.4 CCC/C=C/C(C)=O HMDB0031486 [0,0,1,0,0,0|1,0,2]=4 43 B7R0.5 CC(=O)C(/C)=C\C=O HMDB0033569 [0,0,1,0,0,0|2,0,0]=3 44 B9R1.6 CC(=C)C1=CN=CC=N1 HMDB0037134 [0,0,0,0,0,1|1,0,1]=3 45 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [0,0,0,0,0,1|1,0,0]=2 46 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [0,0,0,0,0,1|0,0,1]=2 47 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [0,0,0,0,0,1|0,0,1]=2 48 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [0,0,0,0,0,1|0,0,1]=2 49 B9R1.6 CC(=O)C1=CSCCN1 HMDB0034882 [0,0,0,0,0,1|0,0,2]=3 50 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [0,0,0,0,0,1|2,0,1]=4 51 B9R1.6 CC(C)C1=CN=CC=N1 HMDB0041570 [0,0,0,0,0,1|1,0,2]=4 52 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,0,0,0,0,1|1,0,2]=4 53 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [0,0,0,0,0,1|1,1,1]=4 54 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [0,0,0,0,0,1|2,0,0]=3 55 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,0,0,0,0,1|1,0,1]=3 56 B9R1.13 CC(=O)CC1=CC=CO1 HMDB0032917 [0,0,0,0,0,1|1,0,0]=2 57 B6R0.6 C/C=C/C=C\C=O HMDB0034729 [1,0,1,0,0,0|1,0,0]=3 58 B6R0.6 C/C=C/S/C=C/C HMDB0040234 [1,0,1,0,0,0|1,0,1]=4 59 B6R1.2 CC1=CC=CN1 HMDB0033114 [2,0,0,0,0,0|0,0,0]=2 60 B6R1.2 CC1=CC=CS1 HMDB0033118 [2,0,0,0,0,0|1,0,0]=3 61 B6R1.2 CC1=CN=CS1 HMDB0033117 [2,0,0,0,0,0|2,0,0]=4 62 B6R1.2 CC1=CSC=C1 HMDB0033119 [2,0,0,0,0,0|2,0,0]=4 63 B6R1.2 CC1=CSC=N1 HMDB0033116 [2,0,0,0,0,0|1,0,1]=4 64 B6R1.2 CN1C=CC=C1 HMDB0033113 [2,0,0,0,0,0|2,0,0]=4 65 B6R1.2 O=C1OCC=C1 HMDB0032330 [2,0,0,0,0,0|1,0,1]=4 66 B6R1.2 SC1=CC=CS1 HMDB0029720 [2,0,0,0,0,0|1,1,0]=4 67 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [0,1,1,0,0,0|1,0,0]=3 68 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [0,1,1,0,0,0|1,0,0]=3 69 B8R0.9 CC(=O)/C=C/C(=O)C=O HMDB0032651 [0,1,1,0,0,0|1,0,0]=3 70 B8R0.28 CC(C)=C/C=C\C(C)=O HMDB0031582 [0,1,1,0,0,0|1,0,0]=3 71 B8R1.1 CC1=CC=C(O1)C=O HMDB0033002 [1,1,0,0,0,0|1,0,0]=3 72 B8R1.1 CC1=CC=C(S1)C=O HMDB0032431 [1,1,0,0,0,0|1,0,0]=3 73 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [1,1,0,0,0,0|1,0,1]=4 74 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [1,1,0,0,0,0|1,0,1]=4 75 B8R1.1 CSC1=CC=C(C)O1 HMDB0041566 [1,1,0,0,0,0|2,0,0]=4 76 B8R1.1 CSC1=CC=C(C)S1 HMDB0040259 [1,1,0,0,0,0|2,0,0]=4 77 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [1,1,0,0,0,0|1,0,1]=4 78 B8R1.8 CCCC1=CC=CS1 HMDB0033160 [1,1,0,0,0,0|1,0,1]=4 79 B8R1.8 COCC1=CC=CO1 HMDB0034247 [1,1,0,0,0,0|1,0,1]=4 80 B8R1.8 CSCC1=CC=CO1 HMDB0032916 [1,1,0,0,0,0|1,0,1]=4 81 B8R1.11 CN1C=CC=C1C=O HMDB0040582 [1,1,0,0,0,0|0,0,0]=2 82 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [0,1,0,0,0,1|2,0,0]=4 83 B10R1.13 CC(=C)C1=CC=C(C)CC1 HMDB0037013 [0,1,0,0,0,1|2,0,0]=4 84 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [0,1,0,0,0,1|1,0,0]=3 85 B10R1.13 CC(=O)C1=NC=C(C)C=C1 HMDB0040222 [0,1,0,0,0,1|0,0,1]=3 86 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [0,1,0,0,0,1|2,0,0]=4 87 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [0,1,0,0,0,1|1,0,1]=4 88 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,1,0,0,0,1|1,0,0]=3 89 B10R1.15 CCC(=O)C1=CCCCN1 HMDB0034884 [0,1,0,0,0,1|0,0,2]=4 90 B10R1.15 COC(=O)C1=CC=CC=C1 HMDB0033968 [0,1,0,0,0,1|1,0,0]=3 91 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [0,1,0,0,0,1|0,0,1]=3 92 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,1,0,0,0,1|1,0,0]=3 93 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,1,0,0,0,1|1,0,0]=3 94 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,1,0,0,0,1|1,0,0]=3 95 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,1,0,0,0,1|1,0,0]=3 96 B10R1.61 CC(=O)C1=CC=NC=C1C HMDB0040224 [0,1,0,0,0,1|1,0,0]=3 97 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [0,1,0,0,0,1|0,0,1]=3 98 B10R1.61 NC(=O)C1=CC=CC=C1N HMDB0033947 [0,1,0,0,0,1|2,0,0]=4 99 B10R1.113 CC(=O)C1=CC=CC(C)=N1 HMDB0037072 [0,1,0,0,0,1|0,0,1]=3 100 B10R1.113 CC(=O)C1=CC=NC(C)=C1 HMDB0040223 [0,1,0,0,0,1|1,0,0]=3 101 B10R1.113 CC(=O)C1=NC(C)=NC=C1 HMDB0037819 [0,1,0,0,0,1|0,0,1]=3 102 B10R1.113 CC(=O)C1=NC=CC(C)=C1 HMDB0037071 [0,1,0,0,0,1|0,0,1]=3 103 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [0,1,0,0,0,1|1,0,1]=4 104 B10R1.23 CC(=O)C(=O)C1=CC=CO1 HMDB0032920 [0,1,0,0,0,1|1,0,0]=3 105 B10R1.23 CC(=O)C(=O)C1=CC=CS1 HMDB0040002 [0,1,0,0,0,1|1,0,0]=3 106 B10R1.27 C/C(C=O)=C/C1=COC=C1 HMDB0040638 [0,1,0,0,0,1|2,0,0]=4 107 B10R1.27 C/C(C=O)=C\C1=CC=CO1 HMDB0038176 [0,1,0,0,0,1|1,0,0]=3 108 B10R1.64 CC(=O)SC1=C(C)OC=C1 HMDB0032160 [0,1,0,0,0,1|2,0,0]=4 109 B10R1.11 CCCC(=O)C1=CC=CO1 HMDB0039802 [0,2,0,0,0,0|1,0,0]=3 110 B10R1.11 CCCC(=O)C1=CC=CS1 HMDB0032935 [0,2,0,0,0,0|1,0,0]=3 111 B10R1.14 CCC(=O)C1=CC=C(C)S1 HMDB0040231 [0,2,0,0,0,0|1,0,0]=3 112 B10R1.59 CC(=O)C1=C(C)C=C(C)O1 HMDB0032159 [0,2,0,0,0,0|1,0,0]=3 113 B10R1.59 CC(=O)C1=C(C)N=C(C)O1 HMDB0038174 [0,2,0,0,0,0|2,0,0]=4 114 B10R1.59 CC(=O)C1=C(C)N=C(C)S1 HMDB0041484 [0,2,0,0,0,0|2,0,0]=4 115 B10R1.59 CC(=O)C1=C(C)OC(C)=C1 HMDB0029563 [0,2,0,0,0,0|2,0,0]=4 116 B10R1.59 CC(=O)C1=C(C)SC(C)=C1 HMDB0040589 [0,2,0,0,0,0|2,0,0]=4 117 B10R1.59 CC(=O)C1=C(O)C=C(C)S1 HMDB0032334 [0,2,0,0,0,0|1,0,0]=3 118 B10R1.39 CCN1C=CC=C1C(C)=O HMDB0029759 [0,2,0,0,0,0|0,0,0]=2 119 B8R1.4 CC1=CC=CC(C)=N1 HMDB0032972 [0,0,1,1,0,0|2,0,0]=4 120 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [0,0,1,1,0,0|2,0,0]=4 121 B8R1.5 OC1=CC=COC1=O HMDB0032994 [0,0,1,1,0,0|2,0,0]=4 122 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [1,0,0,0,0,1|1,0,1]=4 123 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [1,0,0,0,0,1|1,0,1]=4 124 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,0,0,0,0,1|0,0,2]=4 125 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [1,0,0,0,0,1|0,0,2]=4 126 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [1,0,0,0,0,1|2,0,0]=4 127 B8R1.2 COC1=CN=CC=N1 HMDB0033156 [1,0,0,0,0,1|1,0,1]=4 128 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [1,0,0,0,0,1|2,0,0]=4 129 B8R1.2 CSC1=CN=CC=N1 HMDB0033152 [1,0,0,0,0,1|1,0,1]=4 130 B10R1.18 CC(=O)OC1=CC=CC=C1 HMDB0040733 [0,0,0,0,0,2|1,0,0]=3 131 B10R1.66 CC(=O)/C=C\C1=CC=CO1 HMDB0033128 [0,0,0,0,0,2|1,0,0]=3 132 B10R1.66 CC(=O)CCC1=CC=CO1 HMDB0032290 [0,0,0,0,0,2|1,0,0]=3 133 B10R1.66 CC(=O)OCC1=CC=CO1 HMDB0034246 [0,0,0,0,0,2|1,0,0]=3 134 B10R1.66 CC(=O)SCC1=CC=CO1 HMDB0035088 [0,0,0,0,0,2|1,0,0]=3 135 B10R1.66 OC(=O)/C=C\C1=CN=CN1 HMDB0034174 [0,0,0,0,0,2|2,0,0]=4