0 B8R1.4 CC1=CC(=O)CCC1 HMDB0031541 [0,0,0,0,0,0|0,0,4]=4 1 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [0,0,0,0,0,0|2,0,0]=2 2 B8R1.4 CC1=CC=CC(O)=C1 HMDB0002048 [0,0,0,0,0,0|0,0,0]=0 3 B8R1.4 NC1=CC=NC(=O)N1 HMDB0000630 [0,0,0,0,0,0|3,0,1]=4 4 B8R1.4 O=C1NC=CC(=O)N1 HMDB0000300 [0,0,0,0,0,0|3,0,1]=4 5 B8R1.4 OC1=CC(O)=CC=C1 HMDB0032037 [0,0,0,0,0,0|1,0,0]=1 6 B7R1.3 CC1=CC=CCC1 HMDB0031532 [1,0,0,0,0,0|0,0,2]=3 7 B7R1.3 CC1=CCCC=C1 HMDB0032395 [1,0,0,0,0,0|0,0,2]=3 8 B7R1.3 NC1=CC=CC=C1 HMDB0003012 [1,0,0,0,0,0|1,0,0]=2 9 B7R1.3 OC1=CC=CC=N1 HMDB0013751 [1,0,0,0,0,0|1,0,0]=2 10 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [0,1,0,0,0,0|0,0,1]=2 11 B9R1.2 COC1=NC=CC(N)=N1 HMDB0004339 [0,1,0,0,0,0|3,0,0]=4 12 B9R1.3 CC1=C(C)C(O)=CC=C1 HMDB0032148 [0,1,0,0,0,0|0,0,0]=1 13 B9R1.3 CC1=C(O)C(=O)C=CO1 HMDB0030776 [0,1,0,0,0,0|1,0,1]=3 14 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [0,1,0,0,0,0|1,0,0]=2 15 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [0,1,0,0,0,0|1,0,0]=2 16 B9R1.3 OC1=C(Br)C=CC=C1Br HMDB0032080 [0,1,0,0,0,0|2,0,0]=3 17 B9R1.3 OC1=CC=CC(O)=C1O HMDB0013674 [0,1,0,0,0,0|1,0,0]=2 18 B9R1.34 OC1=CC(O)=CC(O)=C1 HMDB0013675 [0,1,0,0,0,0|1,0,0]=2 19 B9R1.69 CC1=CC(C)=C(C)C=C1 HMDB0013733 [0,1,0,0,0,0|1,0,0]=2 20 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [0,1,0,0,0,0|0,0,0]=1 21 B9R1.69 CC1=CC=C(O)C(O)=C1 HMDB0000873 [0,1,0,0,0,0|0,0,0]=1 22 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [0,1,0,0,0,0|0,0,0]=1 23 B9R1.69 CC1=NC(C)=C(C)N=C1 HMDB0031844 [0,1,0,0,0,0|3,0,0]=4 24 B9R1.69 OC1=C(Br)C=C(Br)C=C1 HMDB0032079 [0,1,0,0,0,0|2,0,0]=3 25 B9R1.69 OC1=C(O)C=C(Cl)C=C1 HMDB0041810 [0,1,0,0,0,0|1,0,0]=2 26 B9R1.69 OC1=CC(=N)C=CC1=O HMDB0031713 [0,1,0,0,0,0|1,0,0]=2 27 B9R1.69 OC1=CC=C(Cl)C=C1Cl HMDB0004811 [0,1,0,0,0,0|2,0,0]=3 28 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,0,1,0,0,0|1,0,0]=2 29 B7R0.4 CCC/C=C/C(O)=O HMDB0010719 [0,0,1,0,0,0|1,0,2]=4 30 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,0,0,0,1,0|0,0,3]=4 31 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,0,0,0,1,0|1,0,2]=4 32 B7R1.2 OC1C=CC(O)=N1 HMDB0030276 [0,0,0,0,1,0|2,0,1]=4 33 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,0,0,0,1,0|0,0,3]=4 34 B6R0.2 CC(C)=CC(O)=O HMDB0000509 [1,0,1,0,0,0|1,0,1]=4 35 B6R0.4 CC/C=C/C(O)=O HMDB0032459 [1,0,1,0,0,0|1,0,1]=4 36 B6R1.1 C1=CN=CN=C1 HMDB0003361 [2,0,0,0,0,0|2,0,0]=4 37 B6R1.1 [C]1=CC=CC=C1 HMDB0031789 [2,0,0,0,0,0|0,0,1]=3 38 B6R1.1 [C]1=CC=CC=C1 HMDB0031790 [2,0,0,0,0,0|0,0,1]=3 39 B6R1.1 [C]1=CC=CC=C1 HMDB0031807 [2,0,0,0,0,0|0,0,1]=3 40 B8R0.23 C/C(=C/C(O)=O)C(O)=O HMDB0000634 [0,1,1,0,0,0|2,0,0]=4 41 B8R0.23 C/C(=C\C(O)=O)C(O)=O HMDB0000749 [0,1,1,0,0,0|2,0,0]=4 42 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [0,1,1,0,0,0|1,0,0]=3 43 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [0,1,1,0,0,0|0,0,2]=4 44 B8R0.9 CC(=O)/C=C/C(=O)C=O HMDB0032651 [0,1,1,0,0,0|1,0,1]=4 45 B8R0.9 COC(=O)/C=C\C(O)=O HMDB0033809 [0,1,1,0,0,0|2,0,0]=4 46 B8R0.28 CC(C)=C/C=C\C(C)=O HMDB0031582 [0,1,1,0,0,0|0,0,2]=4 47 B8R0.1 C/C=C\C(=O)OCC=C HMDB0032067 [0,1,1,0,0,0|0,0,2]=4 48 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [1,1,0,0,0,0|0,0,1]=3 49 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,1,0,0,0,0|1,0,0]=3 50 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [1,1,0,0,0,0|2,0,0]=4 51 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [1,1,0,0,0,0|0,0,1]=3 52 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [1,1,0,0,0,0|0,0,0]=2 53 B8R1.3 CC1=CC=C(C)C=C1 HMDB0031461 [1,1,0,0,0,0|0,0,0]=2 54 B8R1.3 CC1=CC=C(O)C=C1 HMDB0001858 [1,1,0,0,0,0|0,0,0]=2 55 B8R1.3 NC1=CC=C(O)C=C1 HMDB0001169 [1,1,0,0,0,0|0,0,0]=2 56 B8R1.3 O=C1C=CC(=O)C=C1 HMDB0003364 [1,1,0,0,0,0|0,0,1]=3 57 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [1,1,0,0,0,0|0,0,0]=2 58 B8R1.5 O=C1C=CC=CC1=O HMDB0012133 [1,1,0,0,0,0|0,0,1]=3 59 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [1,1,0,0,0,0|0,0,0]=2 60 B8R1.5 OC1=CC=CC=C1O HMDB0000957 [1,1,0,0,0,0|0,0,0]=2 61 B8R1.5 O[C@@H]1C=CC=C[C@H]1O HMDB0001164 [1,1,0,0,0,0|0,0,2]=4 62 B8R1.1 CC1=CC=C(S1)C=O HMDB0032431 [0,1,0,0,1,0|1,0,1]=4 63 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [0,1,0,0,1,0|2,0,0]=4 64 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [0,1,0,0,1,0|2,0,0]=4 65 B8R1.18 CC1=CC(C)=C(C)O1 HMDB0029721 [0,1,0,0,1,0|2,0,0]=4 66 B8R1.50 CN1C(C)=CC=C1C HMDB0029722 [0,1,0,0,1,0|2,0,0]=4 67 B10R1.2 CCC1=C(O)C(=O)C=CO1 HMDB0031735 [0,2,0,0,0,0|1,0,1]=4 68 B10R1.10 NCCC1=CC(O)=CC=C1 HMDB0004989 [0,2,0,0,0,0|0,0,0]=2 69 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [0,2,0,0,0,0|0,0,0]=2 70 B10R1.30 COC1=CC(=O)C=CC1=O HMDB0032576 [0,2,0,0,0,0|0,0,1]=3 71 B10R1.30 OC1=CC(C=O)=C(O)C=C1 HMDB0004062 [0,2,0,0,0,0|0,0,1]=3 72 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [0,2,0,0,0,0|1,0,1]=4 73 B10R1.113 C[N+]1=CC=CC(=C1)C(N)=O HMDB0000699 [0,2,0,0,0,0|1,0,1]=4 74 B10R1.113 OC(=O)C1=CC(Cl)=CC=C1 HMDB0001544 [0,2,0,0,0,0|1,0,0]=3 75 B10R1.172 COC1=CC(C=O)=CC=C1 HMDB0031459 [0,2,0,0,0,0|0,0,1]=3 76 B10R1.172 COC1=CC(OC)=CC=C1 HMDB0029672 [0,2,0,0,0,0|0,0,0]=2 77 B10R1.176 NCC1=CC=C(O)C(O)=C1 HMDB0012153 [0,2,0,0,0,0|0,0,0]=2 78 B10R1.22 CC1=CC(C)=C(O)C(C)=C1 HMDB0032544 [0,2,0,0,0,0|1,0,0]=3 79 B10R1.22 CC1=CC(O)=CC(C)=C1O HMDB0032137 [0,2,0,0,0,0|0,0,0]=2 80 B10R1.22 OC1=C(Br)C=C(Br)C=C1Br HMDB0029642 [0,2,0,0,0,0|2,0,0]=4 81 B10R1.119 CC1=C(C)C(O)=C(C)C=C1 HMDB0029667 [0,2,0,0,0,0|0,0,0]=2 82 B10R1.25 CC1=CC(C)=C(C=O)C=C1 HMDB0032142 [0,2,0,0,0,0|1,0,0]=3 83 B10R1.25 CC1=CC(O)=C(C=O)C=C1 HMDB0032603 [0,2,0,0,0,0|0,0,0]=2 84 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [0,2,0,0,0,0|1,0,0]=3 85 B8R1.7 OC(=O)C1=CC=CN1 HMDB0004230 [0,0,1,1,0,0|2,0,0]=4 86 B8R1.7 OC(=O)C1=CC=CO1 HMDB0000617 [0,0,1,1,0,0|2,0,0]=4 87 B6R0.3 C/C=C(/C)C(O)=O HMDB0029608 [0,0,1,0,1,0|1,0,1]=4 88 B6R0.3 C/C=C(\C)C(O)=O HMDB0001470 [0,0,1,0,1,0|1,0,1]=4 89 B6R1.2 CC1=CC=CO1 HMDB0013749 [1,0,0,0,1,0|1,0,0]=3 90 B6R1.2 SC1=CC=CS1 HMDB0029720 [1,0,0,0,1,0|1,1,0]=4