0 B11R1.166 CC(=O)C1=C(C)C=C(C)C=C1 HMDB0032140 [0,0,0,0,0,0|0,0,0]=0 1 B11R1.166 CC(=O)C1=C(C)N=C(C)C=N1 HMDB0039999 [0,0,0,0,0,0|2,0,0]=2 2 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 HMDB0029659 [0,0,0,0,0,0|2,0,0]=2 3 B11R1.166 CC(C)=C1CCC(C)=CC1=O HMDB0036999 [0,0,0,0,0,0|2,0,2]=4 4 B11R1.166 OC(=O)C1=C(O)C=C(O)C=C1 HMDB0029666 [0,0,0,0,0,0|3,0,0]=3 5 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [1,0,0,0,0,0|1,0,0]=2 6 B10R1.13 CC(=C)C1=CC=C(C)CC1 HMDB0037013 [1,0,0,0,0,0|1,0,2]=4 7 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [1,0,0,0,0,0|0,0,0]=1 8 B10R1.13 CC(=O)C1=NC=C(C)C=C1 HMDB0040222 [1,0,0,0,0,0|1,0,0]=2 9 B10R1.13 CC(C)C1=CC=C(O)C=C1 HMDB0031446 [1,0,0,0,0,0|2,0,1]=4 10 B10R1.13 CC(O)C1=CC=C(C)C=C1 HMDB0034378 [1,0,0,0,0,0|0,0,2]=3 11 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [1,0,0,0,0,0|1,0,0]=2 12 B10R1.25 CC1=CC(C)=C(C=O)C=C1 HMDB0032142 [1,0,0,0,0,0|0,0,0]=1 13 B10R1.25 CC1=CC(O)=C(C=O)C=C1 HMDB0032603 [1,0,0,0,0,0|1,0,0]=2 14 B10R1.25 CC1=CN=C(C=C)C(C)=N1 HMDB0034891 [1,0,0,0,0,0|2,0,1]=4 15 B10R1.25 CCC1=C(C)N=C(C)C=N1 HMDB0040299 [1,0,0,0,0,0|2,0,1]=4 16 B10R1.25 CCC1=C(O)C=C(C)C=C1 HMDB0038987 [1,0,0,0,0,0|1,0,1]=3 17 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [1,0,0,0,0,0|1,0,0]=2 18 B10R1.25 COC1=C(C)N=C(C)C=N1 HMDB0040911 [1,0,0,0,0,0|3,0,0]=4 19 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [1,0,0,0,0,0|1,0,0]=2 20 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [1,0,0,0,0,0|1,0,0]=2 21 B10R1.61 CC(=O)C1=CC=NC=C1C HMDB0040224 [1,0,0,0,0,0|1,0,0]=2 22 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [1,0,0,0,0,0|2,0,0]=3 23 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [1,0,0,0,0,0|1,0,1]=3 24 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [1,0,0,0,0,0|2,0,1]=4 25 B10R1.61 NC(=O)C1=CC=CC=C1N HMDB0033947 [1,0,0,0,0,0|2,0,0]=3 26 B12R1.57 COC1=C(C=CC(C)=C1)C(C)C HMDB0035989 [0,1,0,0,0,0|1,0,1]=3 27 B12R1.232 CC(C)C1=CC(=O)C(C)=CC1=O HMDB0034732 [0,1,0,0,0,0|2,0,1]=4 28 B12R1.1000 CC(=O)C1=C(O)C=C(C)OC1=O HMDB0033129 [0,1,0,0,0,0|2,0,0]=3 29 B12R1.1000 CC(=O)C1=C(O)C=C(O)C=C1O HMDB0029644 [0,1,0,0,0,0|2,0,0]=3 30 B12R1.1000 OC(=O)C1=C(O)C=C(O)C=C1O HMDB0029649 [0,1,0,0,0,0|3,0,0]=4 31 B10R1.59 CC(=O)C1=C(C)C=C(C)O1 HMDB0032159 [0,0,0,0,1,0|1,0,0]=2 32 B10R1.59 CC(=O)C1=C(C)N=C(C)O1 HMDB0038174 [0,0,0,0,1,0|2,0,0]=3 33 B10R1.59 CC(=O)C1=C(C)N=C(C)S1 HMDB0041484 [0,0,0,0,1,0|2,0,0]=3 34 B10R1.59 CC(=O)C1=C(C)OC(C)=C1 HMDB0029563 [0,0,0,0,1,0|1,0,0]=2 35 B10R1.59 CC(=O)C1=C(C)SC(C)=C1 HMDB0040589 [0,0,0,0,1,0|1,0,0]=2 36 B10R1.59 CC(=O)C1=C(O)C=C(C)S1 HMDB0032334 [0,0,0,0,1,0|2,0,0]=3 37 B9R0.1 CC(C)=CC/C=C(/C)C=C HMDB0030088 [1,0,1,0,0,0|1,0,1]=4 38 B9R0.1 CC(C)=CC/C=C(\C)C=C HMDB0030089 [1,0,1,0,0,0|1,0,1]=4 39 B9R0.2 C/C=C/C=C/COC(C)=O HMDB0032311 [1,0,1,0,0,0|1,0,1]=4 40 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [2,0,0,0,0,0|0,0,0]=2 41 B9R1.1 CC1=CC=C(CO)C=C1 HMDB0041609 [2,0,0,0,0,0|0,0,2]=4 42 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [2,0,0,0,0,0|1,0,1]=4 43 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [2,0,0,0,0,0|1,0,1]=4 44 B9R1.1 CCC1=NC=C(C)C=C1 HMDB0040041 [2,0,0,0,0,0|1,0,1]=4 45 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [2,0,0,0,0,0|1,0,0]=3 46 B9R1.1 COC1=CC=C(N)C=C1 HMDB0029300 [2,0,0,0,0,0|2,0,0]=4 47 B9R1.1 COC1=CC=C(O)C=C1 HMDB0029696 [2,0,0,0,0,0|2,0,0]=4 48 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [2,0,0,0,0,0|0,0,0]=2 49 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [2,0,0,0,0,0|1,0,0]=3 50 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [2,0,0,0,0,0|1,0,0]=3 51 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [2,0,0,0,0,0|2,0,0]=4 52 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [2,0,0,0,0,0|1,0,1]=4 53 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [2,0,0,0,0,0|0,0,2]=4 54 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [2,0,0,0,0,0|0,1,1]=4 55 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [2,0,0,0,0,0|1,0,0]=3 56 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [2,0,0,0,0,0|2,0,0]=4 57 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [2,0,0,0,0,0|0,0,0]=2 58 B9R1.15 CCC1=CC=CC=C1S HMDB0041361 [2,0,0,0,0,0|1,0,1]=4 59 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [2,0,0,0,0,0|1,0,0]=3 60 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [2,0,0,0,0,0|2,0,0]=4 61 B9R1.15 CSC1=CC=CC=C1O HMDB0041281 [2,0,0,0,0,0|2,0,0]=4 62 B9R1.15 OC1=CC=CC=C1C=O HMDB0034170 [2,0,0,0,0,0|1,0,0]=3 63 B9R1.69 CC1=C(N)C=C(N)C=C1 HMDB0041799 [2,0,0,0,0,0|2,0,0]=4 64 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [2,0,0,0,0,0|1,0,0]=3 65 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [2,0,0,0,0,0|1,0,0]=3 66 B9R1.69 CC1=NC(C)=C(C)N=C1 HMDB0031844 [2,0,0,0,0,0|2,0,0]=4 67 B9R1.69 OC1=CC(=N)C=CC1=O HMDB0031713 [2,0,0,0,0,0|2,0,0]=4 68 B11R1.3 CC(=C)C1=CC=C(C=O)C=C1 HMDB0035925 [1,1,0,0,0,0|1,0,1]=4 69 B11R1.3 CC(C)C1=CC=C(CO)C=C1 HMDB0031817 [1,1,0,0,0,0|1,0,1]=4 70 B11R1.3 COC1=CC=C(C=C1)C(C)=O HMDB0032570 [1,1,0,0,0,0|0,0,0]=2 71 B11R1.19 CC1=CC=C(C=C1)C(C)(C)O HMDB0029652 [1,1,0,0,0,0|0,0,2]=4 72 B11R1.21 CC(=O)C1=CC(O)=C(O)C=C1 HMDB0029661 [1,1,0,0,0,0|1,0,0]=3 73 B11R1.21 CC(C)C1=CC(O)=C(C)C=C1 HMDB0035770 [1,1,0,0,0,0|1,0,1]=4 74 B11R1.21 OC(=O)C1=CC(O)=C(O)C=C1 HMDB0001856 [1,1,0,0,0,0|2,0,0]=4 75 B11R1.22 CC(C=O)C1=CC=C(C)C=C1 HMDB0033382 [1,1,0,0,0,0|0,0,1]=3 76 B11R1.22 CC(CO)C1=CC=C(C)C=C1 HMDB0034846 [1,1,0,0,0,0|0,0,2]=4 77 B11R1.22 COC(=O)C1=CC=C(O)C=C1 HMDB0032572 [1,1,0,0,0,0|1,0,0]=3 78 B11R1.22 OCC(=O)C1=CC=C(O)C=C1 HMDB0029657 [1,1,0,0,0,0|1,0,0]=3 79 B11R1.81 C/C=C/C1=C(C)N=C(C)C=N1 HMDB0039987 [1,1,0,0,0,0|2,0,0]=4 80 B11R1.277 CC1=CC(C)=C(C=O)C=C1C HMDB0032015 [1,1,0,0,0,0|0,0,0]=2 81 B11R1.464 CC1=CC(C)=C(C=O)C(C)=C1 HMDB0032016 [1,1,0,0,0,0|0,0,0]=2 82 B11R1.53 CCC1=NC=CN=C1C(C)=O HMDB0029410 [1,1,0,0,0,0|2,0,0]=4 83 B11R1.53 CNC1=CC=CC=C1C(O)=O HMDB0032609 [1,1,0,0,0,0|1,0,0]=3 84 B11R1.53 COC1=CC=CC=C1C(C)=O HMDB0032569 [1,1,0,0,0,0|0,0,0]=2 85 B11R1.53 COC1=CC=CC=C1C(O)=O HMDB0032604 [1,1,0,0,0,0|1,0,0]=3 86 B11R1.53 OCC1=CC=CC=C1C(O)=O HMDB0032594 [1,1,0,0,0,0|1,0,0]=3 87 B11R1.156 CC(=O)C1=C(O)C=CC=C1O HMDB0029660 [1,1,0,0,0,0|1,0,0]=3 88 B11R1.159 CC(=O)C1=C(O)C(O)=CC=C1 HMDB0029658 [1,1,0,0,0,0|1,0,0]=3 89 B11R1.167 CC(=O)C1=C(C)N=CC(C)=N1 HMDB0039998 [1,1,0,0,0,0|2,0,0]=4 90 B11R1.167 CC(=O)C1=C(O)C=CC(C)=C1 HMDB0032592 [1,1,0,0,0,0|1,0,0]=3 91 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 HMDB0032629 [1,1,0,0,0,0|1,0,0]=3 92 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [1,1,0,0,0,0|1,0,0]=3 93 B11R1.222 COC(=O)C1=CC=CC=C1O HMDB0034172 [1,1,0,0,0,0|1,0,0]=3 94 B13R1.163 CC(C(C)=O)C1=C(O)C=C(C)C=C1 HMDB0038179 [0,1,0,0,0,1|1,0,0]=3 95 B13R1.315 COC1=CC(O)=CC(O)=C1C(C)=O HMDB0041270 [0,2,0,0,0,0|1,0,0]=3 96 B13R1.428 COC1=CC(O)=C(C(C)=O)C(O)=C1 HMDB0029646 [0,2,0,0,0,0|1,0,0]=3 97 B13R1.4656 COC(=O)C1=C(O)C=C(O)C=C1O HMDB0029650 [0,2,0,0,0,0|2,0,0]=4 98 B13R1.1511 CCCC(=O)C1=C(O)C=C(O)C=C1 HMDB0032128 [0,2,0,0,0,0|2,0,0]=4 99 B11R1.645 CC(=O)SC1=C(C)OC(C)=C1 HMDB0032234 [0,0,1,1,0,0|2,0,0]=4 100 B11R1.175 CC(=C)C1CC=C(C1)C(C)=O HMDB0036070 [0,0,1,1,0,0|0,0,2]=4 101 B11R2.1 O=C1NSC2=CC=CC=C12 HMDB0034413 [1,0,0,1,0,0|2,0,0]=4 102 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [1,0,0,1,0,0|1,0,0]=3 103 B13R2.3683 CC1=CC2=C(OC(=O)C=C2)C=C1 HMDB0032394 [0,0,0,1,0,1|0,0,2]=4 104 B13R2.5190 CC1C(=O)OC2=C1C=CC(C)=C2 HMDB0038893 [0,1,0,1,0,0|1,0,1]=4 105 B9R1.35 CC(=O)C1=CC=C(C)O1 HMDB0035226 [1,0,0,0,1,0|1,0,0]=3 106 B9R1.35 CC(=O)C1=CC=C(C)S1 HMDB0033130 [1,0,0,0,1,0|1,0,0]=3 107 B9R1.22 CSC1=C(C)OC(C)=C1 HMDB0040198 [1,0,0,0,1,0|2,0,0]=4 108 B9R1.41 CC(=O)C1=C(C)C=CO1 HMDB0034877 [1,0,0,0,1,0|1,0,0]=3 109 B9R1.41 CC(=O)C1=C(C)C=CS1 HMDB0041502 [1,0,0,0,1,0|1,0,0]=3 110 B9R1.41 CN1C=CC=C1C(C)=O HMDB0040360 [1,0,0,0,1,0|1,0,0]=3 111 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [1,0,0,0,0,1|0,0,0]=2 112 B11R1.20 OC(=O)CC1=CC=C(O)C=C1 HMDB0000020 [1,0,0,0,0,1|2,0,0]=4 113 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [1,0,0,0,0,1|0,0,0]=2 114 B11R1.74 CC(=O)C1=CC(O)=CC(O)=C1 HMDB0029662 [0,0,0,0,1,1|2,0,0]=4