0 B9R1.69 CC1=C(N)NC(=O)N=C1 HMDB0002894 [0,0,0,0,0,0|3,0,1]=4 1 B9R1.69 CC1=CC(C)=C(C)C=C1 HMDB0013733 [0,0,0,0,0,0|1,0,0]=1 2 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [0,0,0,0,0,0|2,0,0]=2 3 B9R1.69 CC1=CC=C(O)C(O)=C1 HMDB0000873 [0,0,0,0,0,0|3,0,0]=3 4 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [0,0,0,0,0,0|0,0,0]=0 5 B9R1.69 CC1=CNC(=O)NC1=O HMDB0000262 [0,0,0,0,0,0|3,0,1]=4 6 B9R1.69 CC1=NC(C)=C(C)N=C1 HMDB0031844 [0,0,0,0,0,0|3,0,0]=3 7 B9R1.69 OC1=C(Br)C=C(Br)C=C1 HMDB0032079 [0,0,0,0,0,0|3,0,0]=3 8 B9R1.69 OC1=C(O)C=C(Cl)C=C1 HMDB0041810 [0,0,0,0,0,0|3,0,0]=3 9 B9R1.69 OC1=CC(=N)C=CC1=O HMDB0031713 [0,0,0,0,0,0|3,0,0]=3 10 B9R1.69 OC1=CC=C(Cl)C=C1Cl HMDB0004811 [0,0,0,0,0,0|3,0,0]=3 11 B8R1.3 CC1=CC=C(C)C=C1 HMDB0031461 [1,0,0,0,0,0|1,0,0]=2 12 B8R1.3 CC1=CC=C(O)C=C1 HMDB0001858 [1,0,0,0,0,0|0,0,0]=1 13 B8R1.3 NC1=CC=C(O)C=C1 HMDB0001169 [1,0,0,0,0,0|1,0,0]=2 14 B8R1.3 O=C1C=CC(=O)C=C1 HMDB0003364 [1,0,0,0,0,0|1,0,1]=3 15 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [1,0,0,0,0,0|2,0,0]=3 16 B8R1.4 CC1=CC=CC(O)=C1 HMDB0002048 [1,0,0,0,0,0|0,0,0]=1 17 B8R1.4 OC1=CC(O)=CC=C1 HMDB0032037 [1,0,0,0,0,0|1,0,0]=2 18 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [1,0,0,0,0,0|1,0,0]=2 19 B8R1.5 O=C1C=CC=CC1=O HMDB0012133 [1,0,0,0,0,0|2,0,0]=3 20 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [1,0,0,0,0,0|2,0,0]=3 21 B8R1.5 OC1=CC=CC=C1O HMDB0000957 [1,0,0,0,0,0|2,0,0]=3 22 B10R1.22 CC1=CC(C)=C(O)C(C)=C1 HMDB0032544 [0,1,0,0,0,0|2,0,0]=3 23 B10R1.22 CC1=CC(O)=CC(C)=C1O HMDB0032137 [0,1,0,0,0,0|1,0,0]=2 24 B10R1.22 OC1=C(Br)C=C(Br)C=C1Br HMDB0029642 [0,1,0,0,0,0|3,0,0]=4 25 B10R1.25 CC1=CC(C)=C(C=O)C=C1 HMDB0032142 [0,1,0,0,0,0|1,0,1]=3 26 B10R1.25 CC1=CC(O)=C(C=O)C=C1 HMDB0032603 [0,1,0,0,0,0|2,0,1]=4 27 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [0,1,0,0,0,0|1,0,0]=2 28 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [0,1,0,0,0,0|2,0,0]=3 29 B10R1.30 COC1=CC(=O)C=CC1=O HMDB0032576 [0,1,0,0,0,0|1,0,1]=3 30 B10R1.30 OC1=CC(C=O)=C(O)C=C1 HMDB0004062 [0,1,0,0,0,0|1,0,1]=3 31 B10R1.119 CC1=C(C)C(O)=C(C)C=C1 HMDB0029667 [0,1,0,0,0,0|1,0,0]=2 32 B10R1.176 CCC1=CN=C(C)C(C)=N1 HMDB0029727 [0,1,0,0,0,0|3,0,0]=4 33 B10R1.176 NCC1=CC=C(O)C(O)=C1 HMDB0012153 [0,1,0,0,0,0|3,0,0]=4 34 B8R0.9 COC(=O)/C=C\C(O)=O HMDB0033809 [0,0,1,0,0,0|3,0,0]=4 35 B8R0.23 C/C(=C/C(O)=O)C(O)=O HMDB0000634 [0,0,1,0,0,0|3,0,0]=4 36 B8R0.23 C/C(=C\C(O)=O)C(O)=O HMDB0000749 [0,0,1,0,0,0|3,0,0]=4 37 B8R1.18 CC1=CC(C)=C(C)O1 HMDB0029721 [0,0,0,0,1,0|2,0,0]=3 38 B8R1.50 CN1C(C)=CC=C1C HMDB0029722 [0,0,0,0,1,0|2,0,0]=3 39 B7R0.1 O=C/C=C/C=C\C=O HMDB0031180 [1,0,1,0,0,0|2,0,0]=4 40 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [1,0,1,0,0,0|1,0,0]=3 41 B7R0.6 CC(C)/C=C\C(O)=O HMDB0031561 [1,0,1,0,0,0|1,0,1]=4 42 B7R1.3 CC1=CC=CCC1 HMDB0031532 [2,0,0,0,0,0|0,0,2]=4 43 B7R1.3 CC1=CCCC=C1 HMDB0032395 [2,0,0,0,0,0|0,0,2]=4 44 B7R1.3 NC1=CC=CC=C1 HMDB0003012 [2,0,0,0,0,0|1,0,0]=3 45 B7R1.3 OC1=CC=CC=N1 HMDB0013751 [2,0,0,0,0,0|1,0,0]=3 46 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [1,1,0,0,0,0|0,0,1]=3 47 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [1,1,0,0,0,0|0,0,0]=2 48 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [1,1,0,0,0,0|2,0,0]=4 49 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [1,1,0,0,0,0|0,0,0]=2 50 B9R1.1 COC1=CC=C(N)C=C1 HMDB0029300 [1,1,0,0,0,0|1,0,0]=3 51 B9R1.1 COC1=CC=C(O)C=C1 HMDB0029696 [1,1,0,0,0,0|0,0,0]=2 52 B9R1.1 NCC1=CC=C(O)C=C1 HMDB0032578 [1,1,0,0,0,0|0,0,0]=2 53 B9R1.1 OC1=CC=C(C=C)C=C1 HMDB0004072 [1,1,0,0,0,0|0,0,1]=3 54 B9R1.1 OC1=CC=C(C=O)C=C1 HMDB0011718 [1,1,0,0,0,0|0,0,1]=3 55 B9R1.1 OCC1=CC=C(O)C=C1 HMDB0011724 [1,1,0,0,0,0|0,0,0]=2 56 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [1,1,0,0,0,0|0,0,1]=3 57 B9R1.3 CC1=C(C)C(O)=CC=C1 HMDB0032148 [1,1,0,0,0,0|0,0,0]=2 58 B9R1.3 CC1=C(O)C(=O)C=CO1 HMDB0030776 [1,1,0,0,0,0|1,0,1]=4 59 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [1,1,0,0,0,0|1,0,0]=3 60 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [1,1,0,0,0,0|1,0,0]=3 61 B9R1.3 OC1=C(Br)C=CC=C1Br HMDB0032080 [1,1,0,0,0,0|2,0,0]=4 62 B9R1.3 OC1=CC=CC(O)=C1O HMDB0013674 [1,1,0,0,0,0|1,0,0]=3 63 B9R1.34 OC1=CC(O)=CC(O)=C1 HMDB0013675 [1,1,0,0,0,0|1,0,0]=3 64 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [1,1,0,0,0,0|0,0,1]=3 65 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [1,1,0,0,0,0|2,0,0]=4 66 B9R1.15 COC1=C(O)C=CC=C1 HMDB0001398 [1,1,0,0,0,0|1,0,0]=3 67 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [1,1,0,0,0,0|0,0,0]=2 68 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [1,1,0,0,0,0|1,0,0]=3 69 B11R1.14 CC1=CC(C=O)=CC(C)=C1C HMDB0032017 [0,2,0,0,0,0|0,0,1]=3 70 B11R1.464 CC1=CC(C)=C(C=O)C(C)=C1 HMDB0032016 [0,2,0,0,0,0|1,0,1]=4 71 B11R1.464 COC1=C(Cl)C=C(Cl)C=C1Cl HMDB0029643 [0,2,0,0,0,0|2,0,0]=4 72 B11R1.166 CC(=O)C1=C(C)C=C(C)C=C1 HMDB0032140 [0,2,0,0,0,0|1,0,0]=3 73 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 HMDB0029659 [0,2,0,0,0,0|1,0,0]=3 74 B11R1.166 OC(=O)C1=C(O)C=C(O)C=C1 HMDB0029666 [0,2,0,0,0,0|1,0,1]=4 75 B11R1.166 OC1=CC(O)=C(C=C1)[N+]([O-])=O HMDB0006200 [0,2,0,0,0,0|2,0,0]=4 76 B11R1.277 CC1=CC(C)=C(C=O)C=C1C HMDB0032015 [0,2,0,0,0,0|0,0,1]=3 77 B11R1.72 CC1=C(C)C(C=O)=C(C)C=C1 HMDB0032014 [0,2,0,0,0,0|1,0,0]=3 78 B11R1.167 CC(=O)C1=C(O)C=CC(C)=C1 HMDB0032592 [0,2,0,0,0,0|2,0,0]=4 79 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 HMDB0032629 [0,2,0,0,0,0|1,0,0]=3 80 B11R1.167 CC(C)C1=C(O)C=CC(O)=C1 HMDB0032132 [0,2,0,0,0,0|1,0,0]=3 81 B11R1.167 OC(=O)C1=C(O)C=CC(O)=C1 HMDB0000152 [0,2,0,0,0,0|1,0,1]=4 82 B11R1.280 COC1=C(O)C=CC(CO)=C1 HMDB0032012 [0,2,0,0,0,0|1,0,0]=3 83 B11R1.280 COC1=CC(C=C)=CC=C1O HMDB0013744 [0,2,0,0,0,0|2,0,0]=4 84 B11R1.280 COC1=CC(C=O)=CC=C1O HMDB0012308 [0,2,0,0,0,0|1,0,1]=4 85 B11R1.280 COC1=CC(CN)=CC=C1O HMDB0012309 [0,2,0,0,0,0|2,0,0]=4 86 B11R1.21 CC(C)C1=CC(O)=C(C)C=C1 HMDB0035770 [0,2,0,0,0,0|2,0,0]=4 87 B11R1.21 CC1=C(C)C=C(C=C1)C(O)=O HMDB0002237 [0,2,0,0,0,0|0,0,0]=2 88 B11R1.21 CC1=CC(=CC=C1O)C(O)=O HMDB0004815 [0,2,0,0,0,0|1,0,0]=3