0 B9R1.13 CC(=O)CC1=CC=CO1 HMDB0032917 [0,0,0,0,0,0|0,0,0]=0 1 B9R1.13 CC(C)CC1=NC=CS1 HMDB0031862 [0,0,0,0,0,0|2,1,1]=4 2 B9R1.13 OC(=O)CN1C=CN=C1 HMDB0029736 [0,0,0,0,0,0|4,0,0]=4 3 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [1,0,0,0,0,0|0,0,1]=2 4 B8R1.8 CCCC1=CC=CS1 HMDB0033160 [1,0,0,0,0,0|0,1,1]=3 5 B8R1.8 COCC1=CC=CO1 HMDB0034247 [1,0,0,0,0,0|1,0,0]=2 6 B8R1.8 CSCC1=CC=CO1 HMDB0032916 [1,0,0,0,0,0|1,0,0]=2 7 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [1,0,0,0,0,0|3,0,0]=4 8 B10R1.23 CC(=O)C(=O)C1=CC=CO1 HMDB0032920 [0,1,0,0,0,0|0,0,1]=2 9 B10R1.23 CC(=O)C(=O)C1=CC=CS1 HMDB0040002 [0,1,0,0,0,0|0,1,1]=3 10 B10R1.27 C/C(C=O)=C/C1=COC=C1 HMDB0040638 [0,1,0,0,0,0|2,0,1]=4 11 B10R1.27 C/C(C=O)=C\C1=CC=CO1 HMDB0038176 [0,1,0,0,0,0|0,0,1]=2 12 B10R1.64 CC(=O)SC1=C(C)OC=C1 HMDB0032160 [0,1,0,0,0,0|3,0,0]=4 13 B8R0.5 CCOC(=O)CC(C)=O HMDB0031216 [0,0,1,0,0,0|1,0,2]=4 14 B8R0.5 CCOC(=O)CC(C)=O HMDB0031218 [0,0,1,0,0,0|1,0,2]=4 15 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [0,0,1,0,0,0|1,0,2]=4 16 B8R0.7 CC/C=C\CCC(C)=O HMDB0035390 [0,0,1,0,0,0|1,0,2]=4 17 B8R1.7 CC(=O)C1=CC=CN1 HMDB0035882 [0,0,0,0,1,0|1,0,0]=2 18 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [0,0,0,0,1,0|0,0,0]=1 19 B8R1.7 CC(=O)C1=CC=CS1 HMDB0033133 [0,0,0,0,1,0|0,1,0]=2 20 B8R1.7 CC(=O)C1=CSC=C1 HMDB0033134 [0,0,0,0,1,0|2,0,0]=3 21 B8R1.7 CC(=O)C1=NC=CO1 HMDB0038175 [0,0,0,0,1,0|1,0,0]=2 22 B8R1.7 CC(=O)C1=NC=CS1 HMDB0032964 [0,0,0,0,1,0|1,1,0]=3 23 B8R1.7 CC(=O)N1CCC=C1 HMDB0031163 [0,0,0,0,1,0|2,0,1]=4 24 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [0,0,0,0,1,0|1,0,1]=3 25 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [0,0,0,0,1,0|0,1,1]=3 26 B10R1.18 CC(=O)OC1=CC=CC=C1 HMDB0040733 [0,0,0,0,0,1|2,0,0]=3 27 B10R1.18 CC(C)CC1=CC=CC=N1 HMDB0037291 [0,0,0,0,0,1|2,0,1]=4 28 B10R1.18 CC(C)CC1=CN=CC=C1 HMDB0037287 [0,0,0,0,0,1|2,0,1]=4 29 B10R1.66 CC(=O)/C=C\C1=CC=CO1 HMDB0033128 [0,0,0,0,0,1|0,0,1]=2 30 B10R1.66 CC(=O)CCC1=CC=CO1 HMDB0032290 [0,0,0,0,0,1|0,0,0]=1 31 B10R1.66 CC(=O)OCC1=CC=CO1 HMDB0034246 [0,0,0,0,0,1|0,0,0]=1 32 B10R1.66 CC(=O)SCC1=CC=CO1 HMDB0035088 [0,0,0,0,0,1|0,0,0]=1 33 B10R1.66 CC(C)SCC1=CC=CO1 HMDB0036181 [0,0,0,0,0,1|1,0,1]=3 34 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [1,0,1,0,0,0|2,0,0]=4 35 B7R0.4 CC/C=C/CC(C)=O HMDB0031487 [1,0,1,0,0,0|0,0,2]=4 36 B7R0.1 O=C/C=C/C=C\C=O HMDB0031180 [1,0,1,0,0,0|0,0,2]=4 37 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [2,0,0,0,0,0|0,1,1]=4 38 B7R1.1 CCC1=CC=CO1 HMDB0040587 [2,0,0,0,0,0|0,0,0]=2 39 B7R1.1 CCC1=CC=CS1 HMDB0035384 [2,0,0,0,0,0|0,1,0]=3 40 B7R1.1 CCC1=COC=C1 HMDB0040588 [2,0,0,0,0,0|2,0,0]=4 41 B7R1.1 CCC1=CSC=C1 HMDB0035385 [2,0,0,0,0,0|2,0,0]=4 42 B7R1.1 CCC1=NC=CS1 HMDB0040036 [2,0,0,0,0,0|1,1,0]=4 43 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [2,0,0,0,0,0|1,0,0]=3 44 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [2,0,0,0,0,0|0,0,0]=2 45 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [2,0,0,0,0,0|0,1,0]=3 46 B7R1.1 OCC1=CC=CO1 HMDB0013742 [2,0,0,0,0,0|0,0,1]=3 47 B7R1.1 OCC1=CC=CS1 HMDB0032993 [2,0,0,0,0,0|0,1,1]=4 48 B7R1.1 SCC1=CC=CO1 HMDB0032915 [2,0,0,0,0,0|0,1,0]=3 49 B7R1.1 SCC1=CC=CS1 HMDB0031853 [2,0,0,0,0,0|0,2,0]=4 50 B9R0.2 C/C=C/C=C/COC(C)=O HMDB0032311 [0,1,1,0,0,0|1,0,0]=3 51 B9R0.55 OC(=O)/C=C/C=C/C(O)=O HMDB0002349 [0,1,1,0,0,0|1,0,1]=4 52 B9R0.55 OC(=O)/C=C\C=C/C(O)=O HMDB0006331 [0,1,1,0,0,0|1,0,1]=4 53 B9R0.55 OC(=O)C/C=C/CC(O)=O HMDB0000393 [0,1,1,0,0,0|1,0,1]=4 54 B9R0.55 OC(=O)CC/C=C/C(O)=O HMDB0013311 [0,1,1,0,0,0|1,0,1]=4 55 B9R1.7 CCCC1=CN=C(C)O1 HMDB0037860 [1,1,0,0,0,0|1,0,1]=4 56 B9R1.7 CCCC1=NC(C)=CO1 HMDB0037854 [1,1,0,0,0,0|1,0,1]=4 57 B9R1.7 CCCC1=NC=C(C)O1 HMDB0037861 [1,1,0,0,0,0|1,0,1]=4 58 B9R1.11 CCC(=O)C1=CC=CO1 HMDB0040280 [1,1,0,0,0,0|0,0,2]=4 59 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [1,1,0,0,0,0|1,0,1]=4 60 B9R1.11 CSC(=O)C1=CC=CO1 HMDB0037762 [1,1,0,0,0,0|1,0,1]=4 61 B9R1.12 CCCCC1=CC=CO1 HMDB0040272 [1,1,0,0,0,0|0,0,1]=3 62 B9R1.12 CCCCC1=CN=CO1 HMDB0038289 [1,1,0,0,0,0|1,0,1]=4 63 B9R1.12 CCOCC1=CC=CO1 HMDB0040445 [1,1,0,0,0,0|0,0,1]=3 64 B9R1.12 CCSCC1=CC=CO1 HMDB0039875 [1,1,0,0,0,0|0,0,1]=3 65 B9R1.12 CSSCC1=CC=CO1 HMDB0036807 [1,1,0,0,0,0|1,0,0]=3 66 B9R1.12 O=C/C=C\C1=CC=CO1 HMDB0032918 [1,1,0,0,0,0|0,0,1]=3 67 B9R1.12 O=CSCC1=CC=CO1 HMDB0037731 [1,1,0,0,0,0|0,0,0]=2 68 B9R1.35 CC(=O)C1=CC=C(C)O1 HMDB0035226 [0,1,0,0,1,0|0,0,0]=2 69 B9R1.35 CC(=O)C1=CC=C(C)S1 HMDB0033130 [0,1,0,0,1,0|0,1,0]=3 70 B9R1.35 CC(C)C1=CC=C(C)O1 HMDB0033238 [0,1,0,0,1,0|1,0,1]=4 71 B9R1.35 OC(=O)C1=CC(O)=CN1 HMDB0034368 [0,1,0,0,1,0|2,0,0]=4 72 B9R1.41 CC(=O)C1=C(C)C=CO1 HMDB0034877 [0,1,0,0,1,0|0,0,0]=2 73 B9R1.41 CC(=O)C1=C(C)C=CS1 HMDB0041502 [0,1,0,0,1,0|0,1,0]=3 74 B9R1.41 CN1C=CC=C1C(C)=O HMDB0040360 [0,1,0,0,1,0|1,0,0]=3 75 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [0,1,0,0,0,1|2,0,0]=4 76 B11R1.20 OC(=O)CC1=CC=C(O)C=C1 HMDB0000020 [0,1,0,0,0,1|2,0,0]=4 77 B11R1.36 CC(=O)C(=O)C1=CC=CC=C1 HMDB0035243 [0,1,0,0,0,1|1,0,1]=4 78 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,1,0,0,0,1|1,0,1]=4 79 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,1,0,0,0,1|1,0,0]=3 80 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,1,0,0,0,1|2,0,0]=4 81 B11R1.25 CCC(=O)OCC1=CC=CO1 HMDB0037728 [0,1,0,0,0,1|0,0,0]=2 82 B11R1.25 CCC(=O)SCC1=CC=CO1 HMDB0037732 [0,1,0,0,0,1|0,0,0]=2 83 B11R1.25 COC(=O)/C=C/C1=CC=CO1 HMDB0032399 [0,1,0,0,0,1|0,0,1]=3 84 B11R1.77 CC(=O)CC(=O)C1=CC=CO1 HMDB0041283 [0,1,0,0,0,1|0,0,0]=2 85 B11R1.31 CCC(=O)C(=O)C1=CC=CO1 HMDB0032919 [0,2,0,0,0,0|0,0,1]=3 86 B11R1.298 CC(C)=C(C=O)C1=CC=CO1 HMDB0040925 [0,2,0,0,0,0|1,0,1]=4 87 B11R1.314 CC(=O)C(=O)C1=CC=C(C)O1 HMDB0033003 [0,2,0,0,0,0|0,0,1]=3 88 B11R1.84 CC/C(C=O)=C\C1=CC=CO1 HMDB0038355 [0,2,0,0,0,0|0,0,1]=3 89 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [0,0,1,1,0,0|1,0,1]=4 90 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [0,0,1,1,0,0|1,0,1]=4 91 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [0,0,1,1,0,0|1,0,1]=4 92 B7R0.5 CC(=O)C(/C)=C\C=O HMDB0033569 [0,0,1,0,1,0|2,0,0]=4 93 B9R1.8 C/C=C/C1=CN=CC=N1 HMDB0040124 [1,0,0,0,0,1|1,0,1]=4 94 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,0,0,0,0,1|1,0,1]=4 95 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [1,0,0,0,0,1|1,0,1]=4 96 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,0,0,0,0,1|2,0,0]=4 97 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [0,0,0,0,0,2|1,0,1]=4 98 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,0,0,0,0,2|1,0,0]=3 99 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [0,0,0,0,0,2|2,0,0]=4