0 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [0,0,0,0,0,0|2,0,0]=2 1 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [0,0,0,0,0,0|2,0,0]=2 2 B9R1.15 COC1=C(O)C=CC=C1 HMDB0001398 [0,0,0,0,0,0|1,0,0]=1 3 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [0,0,0,0,0,0|0,0,0]=0 4 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [0,0,0,0,0,0|1,0,0]=1 5 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [1,0,0,0,0,0|1,0,1]=3 6 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,0,0,0,0,0|2,0,0]=3 7 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [1,0,0,0,0,0|3,0,0]=4 8 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [1,0,0,0,0,0|2,0,0]=3 9 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [1,0,0,0,0,0|2,0,0]=3 10 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [1,0,0,0,0,0|0,1,0]=2 11 B8R1.5 O=C1C=CC=CC1=O HMDB0012133 [1,0,0,0,0,0|1,0,1]=3 12 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [1,0,0,0,0,0|1,0,0]=2 13 B8R1.5 OC1=CC=CC=C1O HMDB0000957 [1,0,0,0,0,0|1,0,0]=2 14 B8R1.5 O[C@@H]1C=CC=C[C@H]1O HMDB0001164 [1,0,0,0,0,0|1,0,2]=4 15 B10R1.2 CCC1=C(O)C(=O)C=CO1 HMDB0031735 [0,1,0,0,0,0|3,0,0]=4 16 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [0,1,0,0,0,0|1,0,0]=2 17 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [0,1,0,0,0,0|2,0,0]=3 18 B10R1.4 CCOC1=C(C)N=CC=N1 HMDB0031850 [0,1,0,0,0,0|2,0,0]=3 19 B10R1.20 COC1=CC=CC=C1OC HMDB0032139 [0,1,0,0,0,0|0,0,0]=1 20 B10R1.25 CC1=CC(C)=C(C=O)C=C1 HMDB0032142 [0,1,0,0,0,0|2,0,0]=3 21 B10R1.25 CC1=CC(O)=C(C=O)C=C1 HMDB0032603 [0,1,0,0,0,0|3,0,0]=4 22 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [0,1,0,0,0,0|0,0,0]=1 23 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [0,1,0,0,0,0|1,0,0]=2 24 B10R1.30 COC1=CC(=O)C=CC1=O HMDB0032576 [0,1,0,0,0,0|1,0,0]=2 25 B10R1.30 OC1=CC(C=O)=C(O)C=C1 HMDB0004062 [0,1,0,0,0,0|3,0,0]=4 26 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,1,0,0,0,0|2,0,0]=3 27 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,1,0,0,0,0|2,0,0]=3 28 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [0,1,0,0,0,0|3,0,0]=4 29 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [0,1,0,0,0,0|2,0,0]=3 30 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [0,0,1,0,0,0|2,0,1]=4 31 B10R2.7 C1=CC=C2C(OCC2)=C1 HMDB0013815 [0,0,0,1,0,0|0,0,0]=1 32 B10R2.7 N1C=CC2=C1C=CC=C2 HMDB0000738 [0,0,0,1,0,0|1,0,2]=4 33 B8R1.11 CCC1=C(C)N=CS1 HMDB0029732 [0,0,0,0,1,0|3,0,0]=4 34 B7R0.1 C/C=C\C/C=C/CO HMDB0040339 [1,0,1,0,0,0|0,0,2]=4 35 B7R0.1 CC/C=C/C=C/CO HMDB0032301 [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|1,0,1]=4 37 B7R1.3 CC1=CC=CCC1 HMDB0031532 [2,0,0,0,0,0|0,0,2]=4 38 B7R1.3 CC1=CCCC=C1 HMDB0032395 [2,0,0,0,0,0|0,0,2]=4 39 B7R1.3 NC1=CC=CC=C1 HMDB0003012 [2,0,0,0,0,0|1,0,0]=3 40 B7R1.3 OC1=CC=CC=N1 HMDB0013751 [2,0,0,0,0,0|1,0,0]=3 41 B9R0.45 CC/C=C\C=C/C=C\C=O HMDB0032441 [0,1,1,0,0,0|1,0,1]=4 42 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [1,1,0,0,0,0|2,0,0]=4 43 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [1,1,0,0,0,0|1,0,0]=3 44 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [1,1,0,0,0,0|2,0,0]=4 45 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [1,1,0,0,0,0|0,0,0]=2 46 B9R1.1 COC1=CC=C(N)C=C1 HMDB0029300 [1,1,0,0,0,0|0,0,0]=2 47 B9R1.1 COC1=CC=C(O)C=C1 HMDB0029696 [1,1,0,0,0,0|0,0,0]=2 48 B9R1.1 NCC1=CC=C(O)C=C1 HMDB0032578 [1,1,0,0,0,0|2,0,0]=4 49 B9R1.1 OC1=CC=C(C=C)C=C1 HMDB0004072 [1,1,0,0,0,0|1,0,1]=4 50 B9R1.1 OC1=CC=C(C=O)C=C1 HMDB0011718 [1,1,0,0,0,0|2,0,0]=4 51 B9R1.1 OCC1=CC=C(O)C=C1 HMDB0011724 [1,1,0,0,0,0|2,0,0]=4 52 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [1,1,0,0,0,0|2,0,0]=4 53 B9R1.2 COC1=NC=CC(N)=N1 HMDB0004339 [1,1,0,0,0,0|2,0,0]=4 54 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [1,1,0,0,0,0|1,0,0]=3 55 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,1,0,0,0,0|1,0,0]=3 56 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,1,0,0,0,0|1,0,0]=3 57 B9R1.6 CN(C)C1=CC=CC=C1 HMDB0001020 [1,1,0,0,0,0|1,0,0]=3 58 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [1,1,0,0,0,0|2,0,0]=4 59 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [1,1,0,0,0,0|0,1,1]=4 60 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,1,0,0,0,0|2,0,0]=4 61 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,1,0,0,0,0|0,1,0]=3 62 B9R1.8 NCCC1=CC=CC=C1 HMDB0012275 [1,1,0,0,0,0|1,0,0]=3 63 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [1,1,0,0,0,0|1,0,1]=4 64 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [1,1,0,0,0,0|1,0,0]=3 65 B9R1.3 CC1=C(C)C(O)=CC=C1 HMDB0032148 [1,1,0,0,0,0|0,0,0]=2 66 B9R1.3 CC1=C(O)C(=O)C=CO1 HMDB0030776 [1,1,0,0,0,0|1,0,0]=3 67 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [1,1,0,0,0,0|0,0,0]=2 68 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [1,1,0,0,0,0|0,1,0]=3 69 B9R1.3 OC1=C(Br)C=CC=C1Br HMDB0032080 [1,1,0,0,0,0|1,0,0]=3 70 B9R1.3 OC1=CC=CC(O)=C1O HMDB0013674 [1,1,0,0,0,0|1,0,0]=3 71 B9R1.69 CC1=CC(C)=C(C)C=C1 HMDB0013733 [1,1,0,0,0,0|0,0,0]=2 72 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [1,1,0,0,0,0|0,0,0]=2 73 B9R1.69 CC1=CC=C(O)C(O)=C1 HMDB0000873 [1,1,0,0,0,0|1,0,0]=3 74 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [1,1,0,0,0,0|0,0,0]=2 75 B9R1.69 CC1=NC(C)=C(C)N=C1 HMDB0031844 [1,1,0,0,0,0|2,0,0]=4 76 B9R1.69 OC1=C(Br)C=C(Br)C=C1 HMDB0032079 [1,1,0,0,0,0|1,0,0]=3 77 B9R1.69 OC1=C(O)C=C(Cl)C=C1 HMDB0041810 [1,1,0,0,0,0|1,0,0]=3 78 B9R1.69 OC1=CC(=N)C=CC1=O HMDB0031713 [1,1,0,0,0,0|1,0,0]=3 79 B9R1.69 OC1=CC=C(Cl)C=C1Cl HMDB0004811 [1,1,0,0,0,0|1,0,0]=3 80 B11R1.72 CC1=C(C)C(C=O)=C(C)C=C1 HMDB0032014 [0,2,0,0,0,0|2,0,0]=4 81 B11R1.159 CC(=O)C1=C(O)C(O)=CC=C1 HMDB0029658 [0,2,0,0,0,0|2,0,0]=4 82 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,2,0,0,0,0|0,0,0]=2 83 B11R1.86 CC(C)OC1=CC=CC=C1O HMDB0041804 [0,2,0,0,0,0|1,0,0]=3 84 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [0,2,0,0,0,0|1,0,0]=3 85 B11R1.53 CNC1=CC=CC=C1C(O)=O HMDB0032609 [0,2,0,0,0,0|1,0,1]=4 86 B11R1.53 COC1=CC=CC=C1C(C)=O HMDB0032569 [0,2,0,0,0,0|0,0,0]=2 87 B11R1.53 COC1=CC=CC=C1C(O)=O HMDB0032604 [0,2,0,0,0,0|0,0,1]=3 88 B11R1.53 OCC1=CC=CC=C1C(O)=O HMDB0032594 [0,2,0,0,0,0|2,0,0]=4 89 B11R1.166 CC(=O)C1=C(C)C=C(C)C=C1 HMDB0032140 [0,2,0,0,0,0|1,0,0]=3 90 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 HMDB0029659 [0,2,0,0,0,0|2,0,0]=4 91 B11R1.277 CC1=CC(C)=C(C=O)C=C1C HMDB0032015 [0,2,0,0,0,0|2,0,0]=4 92 B11R1.464 CC1=CC(C)=C(C=O)C(C)=C1 HMDB0032016 [0,2,0,0,0,0|2,0,0]=4 93 B11R1.464 COC1=C(Cl)C=C(Cl)C=C1Cl HMDB0029643 [0,2,0,0,0,0|1,0,0]=3 94 B11R1.167 CC(=O)C1=C(O)C=CC(C)=C1 HMDB0032592 [0,2,0,0,0,0|2,0,0]=4 95 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 HMDB0032629 [0,2,0,0,0,0|2,0,0]=4 96 B11R1.167 CC(C)C1=C(O)C=CC(O)=C1 HMDB0032132 [0,2,0,0,0,0|2,0,0]=4 97 B11R1.280 COC1=C(O)C=CC(CO)=C1 HMDB0032012 [0,2,0,0,0,0|1,0,0]=3 98 B11R1.280 COC1=CC(C=C)=CC=C1O HMDB0013744 [0,2,0,0,0,0|1,0,0]=3 99 B11R1.280 COC1=CC(C=O)=CC=C1O HMDB0012308 [0,2,0,0,0,0|1,0,0]=3 100 B11R1.280 COC1=CC(CN)=CC=C1O HMDB0012309 [0,2,0,0,0,0|1,0,0]=3 101 B11R1.156 CC(=O)C1=C(O)C=CC=C1O HMDB0029660 [0,2,0,0,0,0|2,0,0]=4 102 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [0,0,1,1,0,0|2,0,0]=4 103 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,0,1,1,0,0|2,0,0]=4 104 B11R2.10 CC1=NC2=CC=CC=C2O1 HMDB0032390 [0,1,0,1,0,0|1,0,0]=3 105 B11R2.20 C1CC2=C(CN1)C=CC=C2 HMDB0012489 [0,1,0,1,0,0|1,0,0]=3 106 B11R2.1 CC1=CNC2=C1C=CC=C2 HMDB0000466 [0,1,0,1,0,0|1,0,1]=4 107 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [0,1,0,1,0,0|2,0,0]=4