0 B9R1.3 CC1=C(C)C(=O)CCC1 HMDB0031414 [0,0,0,0,0,0|2,0,2]=4 1 B9R1.3 CC1=C(C)C(O)=CC=C1 HMDB0032148 [0,0,0,0,0,0|2,0,1]=3 2 B9R1.3 CC1=C(O)C(=O)C=CO1 HMDB0030776 [0,0,0,0,0,0|0,0,0]=0 3 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [0,0,0,0,0,0|2,0,0]=2 4 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [0,0,0,0,0,0|2,1,0]=3 5 B9R1.3 OC1=C(Br)C=CC=C1Br HMDB0032080 [0,0,0,0,0,0|3,0,0]=3 6 B9R1.3 OC1=CC=CC(O)=C1O HMDB0013674 [0,0,0,0,0,0|2,0,1]=3 7 B8R1.4 CC1=CC(=O)CCC1 HMDB0031541 [1,0,0,0,0,0|1,0,2]=4 8 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [1,0,0,0,0,0|2,0,0]=3 9 B8R1.4 CC1=CC=CC(O)=C1 HMDB0002048 [1,0,0,0,0,0|1,0,1]=3 10 B8R1.4 O=C1NC=CC(=O)N1 HMDB0000300 [1,0,0,0,0,0|3,0,0]=4 11 B8R1.4 OC1=CC(O)=CC=C1 HMDB0032037 [1,0,0,0,0,0|2,0,1]=4 12 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [1,0,0,0,0,0|1,1,0]=3 13 B8R1.5 O=C1C=CC=CC1=O HMDB0012133 [1,0,0,0,0,0|1,0,1]=3 14 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [1,0,0,0,0,0|2,0,0]=3 15 B8R1.5 OC1=CC=CC=C1O HMDB0000957 [1,0,0,0,0,0|1,0,1]=3 16 B10R1.2 CCC1=C(O)C(=O)C=CO1 HMDB0031735 [0,1,0,0,0,0|0,0,0]=1 17 B10R1.22 CC1=CC(C)=C(O)C(C)=C1 HMDB0032544 [0,1,0,0,0,0|2,0,0]=3 18 B10R1.22 CC1=CC(O)=CC(C)=C1O HMDB0032137 [0,1,0,0,0,0|2,0,0]=3 19 B10R1.22 OC1=C(Br)C=C(Br)C=C1Br HMDB0029642 [0,1,0,0,0,0|3,0,0]=4 20 B10R1.119 CC1=C(C)C(O)=C(C)C=C1 HMDB0029667 [0,1,0,0,0,0|2,0,0]=3 21 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [0,0,1,0,0,0|3,0,0]=4 22 B8R1.50 CC1=C(O)C(=O)CO1 HMDB0031859 [0,0,0,0,1,0|0,0,1]=2 23 B8R1.50 CN1C(C)=CC=C1C HMDB0029722 [0,0,0,0,1,0|3,0,0]=4 24 B7R0.5 CC(CC=C)C(O)=O HMDB0031158 [1,0,1,0,0,0|1,0,1]=4 25 B7R0.1 O=C/C=C/C=C\C=O HMDB0031180 [1,0,1,0,0,0|1,0,1]=4 26 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [1,0,1,0,0,0|1,0,0]=3 27 B7R0.4 CCC/C=C/C(O)=O HMDB0010719 [1,0,1,0,0,0|1,0,1]=4 28 B7R1.3 CC1=CC=CCC1 HMDB0031532 [2,0,0,0,0,0|1,0,1]=4 29 B7R1.3 NC1=CC=CC=C1 HMDB0003012 [2,0,0,0,0,0|2,0,0]=4 30 B7R1.3 OC1=CC=CC=N1 HMDB0013751 [2,0,0,0,0,0|2,0,0]=4 31 B9R0.79 OC(O)=C(O)C(=O)C(O)=O HMDB0002050 [0,1,1,0,0,0|2,0,0]=4 32 B9R0.47 N/C(=C/C=C\C=O)C(O)=O HMDB0001280 [0,1,1,0,0,0|2,0,0]=4 33 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [1,1,0,0,0,0|1,0,0]=3 34 B9R1.69 CC1=CC(C)=C(C)C=C1 HMDB0013733 [1,1,0,0,0,0|2,0,0]=4 35 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [1,1,0,0,0,0|1,0,1]=4 36 B9R1.69 CC1=CC=C(O)C(O)=C1 HMDB0000873 [1,1,0,0,0,0|1,0,1]=4 37 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [1,1,0,0,0,0|1,0,1]=4 38 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [1,1,0,0,0,0|1,0,1]=4 39 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [1,1,0,0,0,0|2,0,0]=4 40 B9R1.15 COC1=C(O)C=CC=C1 HMDB0001398 [1,1,0,0,0,0|1,0,0]=3 41 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [1,1,0,0,0,0|1,0,0]=3 42 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [1,1,0,0,0,0|1,1,0]=4 43 B9R1.37 CC1OC(=O)C(O)=C1C HMDB0031306 [0,1,0,0,1,0|1,0,1]=4 44 B9R1.132 CCC1=C(O)C(=O)CC1 HMDB0031223 [0,1,0,0,1,0|0,0,2]=4 45 B9R1.132 CCC1=C(O)C(=O)CO1 HMDB0031847 [0,1,0,0,1,0|0,0,1]=3 46 B11R1.72 CC1=C(C)C(C=O)=C(C)C=C1 HMDB0032014 [0,2,0,0,0,0|2,0,0]=4 47 B11R1.159 CC(=O)C1=C(O)C(O)=CC=C1 HMDB0029658 [0,2,0,0,0,0|1,0,1]=4 48 B11R1.159 OC(=O)C1=C(O)C(O)=CC=C1 HMDB0000397 [0,2,0,0,0,0|2,0,0]=4 49 B11R1.464 CC1=C(CO)C(=O)NC(=O)N1 HMDB0000544 [0,2,0,0,0,0|2,0,0]=4 50 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [0,0,1,1,0,0|2,0,0]=4 51 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [1,0,0,0,1,0|0,0,2]=4 52 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [1,0,0,0,1,0|1,0,1]=4