0 B9R1.6 CC(=C)C1=CN=CC=N1 HMDB0037134 [0,0,0,0,0,0|4,0,0]=4 1 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [0,0,0,0,0,0|1,0,0]=1 2 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [0,0,0,0,0,0|2,0,0]=2 3 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [0,0,0,0,0,0|2,0,0]=2 4 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [0,0,0,0,0,0|3,0,0]=3 5 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [0,0,0,0,0,0|2,0,1]=3 6 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,0,0,0,0,0|1,0,1]=2 7 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [0,0,0,0,0,0|1,1,1]=3 8 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [0,0,0,0,0,0|0,0,0]=0 9 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,0,0,0,0,0|1,0,0]=1 10 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [1,0,0,0,0,0|1,0,0]=2 11 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [1,0,0,0,0,0|1,0,0]=2 12 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,0,0,0,0,0|2,0,1]=4 13 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [1,0,0,0,0,0|2,0,0]=3 14 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [1,0,0,0,0,0|2,0,0]=3 15 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [1,0,0,0,0,0|1,0,1]=3 16 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [1,0,0,0,0,0|0,1,1]=3 17 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [1,0,0,0,0,0|1,1,1]=4 18 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [0,1,0,0,0,0|2,0,0]=3 19 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [0,1,0,0,0,0|1,0,0]=2 20 B10R1.13 CC(=O)C1=NC=C(C)C=C1 HMDB0040222 [0,1,0,0,0,0|2,0,0]=3 21 B10R1.13 CC(C)C1=CC=C(O)C=C1 HMDB0031446 [0,1,0,0,0,0|2,0,1]=4 22 B10R1.13 CC(O)C1=CC=C(C)C=C1 HMDB0034378 [0,1,0,0,0,0|1,0,1]=3 23 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [0,1,0,0,0,0|0,0,0]=1 24 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [0,1,0,0,0,0|1,0,1]=3 25 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [0,1,0,0,0,0|1,0,1]=3 26 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,1,0,0,0,0|1,0,0]=2 27 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,1,0,0,0,0|1,0,1]=3 28 B10R1.15 COC(=O)C1=CC=CC=C1 HMDB0033968 [0,1,0,0,0,0|0,0,0]=1 29 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [0,1,0,0,0,0|1,0,0]=2 30 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,1,0,0,0,0|0,1,0]=2 31 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,1,0,0,0,0|1,0,0]=2 32 B10R1.15 OC(C#N)C1=CC=CC=C1 HMDB0034666 [0,1,0,0,0,0|1,0,1]=3 33 B10R1.28 [CH2]C(C)(C)C1=CC=CC=C1 HMDB0031788 [0,1,0,0,0,0|2,0,1]=4 34 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,1,0,0,0,0|1,0,0]=2 35 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,1,0,0,0,0|1,0,0]=2 36 B10R1.61 CC(=O)C1=CC=NC=C1C HMDB0040224 [0,1,0,0,0,0|2,0,0]=3 37 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [0,1,0,0,0,0|3,0,0]=4 38 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [0,1,0,0,0,0|2,0,1]=4 39 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [0,1,0,0,0,0|2,0,1]=4 40 B10R1.61 NC(=O)C1=CC=CC=C1N HMDB0033947 [0,1,0,0,0,0|1,0,0]=2 41 B10R1.113 CC(=O)C1=CC=CC(C)=N1 HMDB0037072 [0,1,0,0,0,0|2,0,0]=3 42 B10R1.113 CC(=O)C1=CC=NC(C)=C1 HMDB0040223 [0,1,0,0,0,0|2,0,0]=3 43 B10R1.113 CC(=O)C1=NC(C)=NC=C1 HMDB0037819 [0,1,0,0,0,0|3,0,0]=4 44 B10R1.113 CC(=O)C1=NC=CC(C)=C1 HMDB0037071 [0,1,0,0,0,0|2,0,0]=3 45 B10R1.113 CC(C)C1=CC=CC(C)=C1 HMDB0037051 [0,1,0,0,0,0|2,0,1]=4 46 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [0,1,0,0,0,0|1,0,1]=3 47 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [0,0,1,0,0,0|1,0,2]=4 48 B8R1.7 CC(=O)C1=CC=CN1 HMDB0035882 [0,0,0,0,1,0|2,0,0]=3 49 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [0,0,0,0,1,0|2,0,0]=3 50 B8R1.7 CC(=O)C1=CC=CS1 HMDB0033133 [0,0,0,0,1,0|2,0,0]=3 51 B8R1.7 CC(=O)C1=CSC=C1 HMDB0033134 [0,0,0,0,1,0|2,0,0]=3 52 B8R1.7 CC(=O)C1=NC=CO1 HMDB0038175 [0,0,0,0,1,0|3,0,0]=4 53 B8R1.7 CC(=O)C1=NC=CS1 HMDB0032964 [0,0,0,0,1,0|3,0,0]=4 54 B10R1.18 CC(=O)OC1=CC=CC=C1 HMDB0040733 [0,0,0,0,0,1|1,0,0]=2 55 B7R0.1 O=C/C=C/C=C\C=O HMDB0031180 [1,0,1,0,0,0|1,0,0]=3 56 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [1,0,1,0,0,0|0,0,1]=3 57 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [2,0,0,0,0,0|0,0,1]=3 58 B7R1.3 SC1=CC=CC=C1 HMDB0033746 [2,0,0,0,0,0|0,1,0]=3 59 B9R0.55 OC(=O)/C=C/C=C/C(O)=O HMDB0002349 [0,1,1,0,0,0|1,0,0]=3 60 B9R0.55 OC(=O)/C=C\C=C/C(O)=O HMDB0006331 [0,1,1,0,0,0|1,0,0]=3 61 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [1,1,0,0,0,0|0,0,0]=2 62 B9R1.1 CC1=CC=C(CO)C=C1 HMDB0041609 [1,1,0,0,0,0|0,0,1]=3 63 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [1,1,0,0,0,0|1,0,1]=4 64 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [1,1,0,0,0,0|2,0,0]=4 65 B9R1.1 COC1=CC=C(N)C=C1 HMDB0029300 [1,1,0,0,0,0|2,0,0]=4 66 B9R1.1 COC1=CC=C(O)C=C1 HMDB0029696 [1,1,0,0,0,0|2,0,0]=4 67 B9R1.1 NCC1=CC=C(O)C=C1 HMDB0032578 [1,1,0,0,0,0|1,0,1]=4 68 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [1,1,0,0,0,0|0,0,0]=2 69 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [1,1,0,0,0,0|1,0,0]=3 70 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,1,0,0,0,0|0,1,1]=4 71 B9R1.8 CSSC1=CC=CC=C1 HMDB0040939 [1,1,0,0,0,0|1,1,0]=4 72 B9R1.8 N#CCC1=CC=CC=C1 HMDB0034171 [1,1,0,0,0,0|1,0,1]=4 73 B9R1.8 OCCC1=CC=CC=C1 HMDB0033944 [1,1,0,0,0,0|0,0,1]=3 74 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [1,1,0,0,0,0|0,1,1]=4 75 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [1,1,0,0,0,0|0,0,0]=2 76 B9R1.15 CCC1=CC=CC=C1S HMDB0041361 [1,1,0,0,0,0|1,0,1]=4 77 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [1,1,0,0,0,0|2,0,0]=4 78 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [1,1,0,0,0,0|2,0,0]=4 79 B9R1.15 CSC1=CC=CC=C1O HMDB0041281 [1,1,0,0,0,0|2,0,0]=4 80 B9R1.15 OC1=C(COC=C1)C=O HMDB0031256 [1,1,0,0,0,0|1,0,1]=4 81 B9R1.15 OC1=CC=CC=C1C=O HMDB0034170 [1,1,0,0,0,0|0,0,0]=2 82 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,1,0,0,1,0|2,0,0]=4 83 B9R1.11 CCC(=O)C1=CC=CO1 HMDB0040280 [0,1,0,0,1,0|2,0,0]=4 84 B9R1.11 CCC(=O)C1=CC=CS1 HMDB0033159 [0,1,0,0,1,0|2,0,0]=4 85 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [0,1,0,0,1,0|1,0,0]=3 86 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,1,0,0,1,0|1,0,0]=3 87 B9R1.11 CSC(=O)C1=CC=CO1 HMDB0037762 [0,1,0,0,1,0|1,1,0]=4 88 B9R1.35 CC(=O)C1=CC=C(C)O1 HMDB0035226 [0,1,0,0,1,0|2,0,0]=4 89 B9R1.35 CC(=O)C1=CC=C(C)S1 HMDB0033130 [0,1,0,0,1,0|2,0,0]=4 90 B9R1.35 OC(=O)C1=CC(O)=CN1 HMDB0034368 [0,1,0,0,1,0|1,0,0]=3 91 B9R1.41 CC(=O)C1=C(C)C=CO1 HMDB0034877 [0,1,0,0,1,0|2,0,0]=4 92 B9R1.41 CC(=O)C1=C(C)C=CS1 HMDB0041502 [0,1,0,0,1,0|2,0,0]=4 93 B9R1.41 CN1C=CC=C1C(C)=O HMDB0040360 [0,1,0,0,1,0|2,0,0]=4 94 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [0,1,0,0,0,1|1,0,0]=3 95 B11R1.20 OC(=O)CC1=CC=C(O)C=C1 HMDB0000020 [0,1,0,0,0,1|0,0,0]=2 96 B11R1.36 CC(=O)C(=O)C1=CC=CC=C1 HMDB0035243 [0,1,0,0,0,1|1,0,0]=3 97 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,1,0,0,0,1|1,0,0]=3 98 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,1,0,0,0,1|0,0,0]=2 99 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,1,0,0,0,1|1,0,0]=3 100 B11R1.509 CC(C)(O)CC1=CC=CC=C1 HMDB0031570 [0,1,0,0,0,1|1,0,1]=4 101 B11R1.3 CC(=C)C1=CC=C(C=O)C=C1 HMDB0035925 [0,2,0,0,0,0|2,0,0]=4 102 B11R1.3 COC1=CC=C(C=C1)C(C)=O HMDB0032570 [0,2,0,0,0,0|1,0,0]=3 103 B11R1.19 CC1=CC=C(C=C1)C(C)(C)O HMDB0029652 [0,2,0,0,0,0|1,0,1]=4 104 B11R1.21 CC(=O)C1=CC(O)=C(O)C=C1 HMDB0029661 [0,2,0,0,0,0|1,0,0]=3 105 B11R1.21 OC(=O)C1=CC(O)=C(O)C=C1 HMDB0001856 [0,2,0,0,0,0|0,0,0]=2 106 B11R1.22 CC(C=O)C1=CC=C(C)C=C1 HMDB0033382 [0,2,0,0,0,0|1,0,1]=4 107 B11R1.22 CC(CO)C1=CC=C(C)C=C1 HMDB0034846 [0,2,0,0,0,0|1,0,1]=4 108 B11R1.22 COC(=O)C1=CC=C(O)C=C1 HMDB0032572 [0,2,0,0,0,0|0,0,0]=2 109 B11R1.22 OCC(=O)C1=CC=C(O)C=C1 HMDB0029657 [0,2,0,0,0,0|0,0,0]=2 110 B11R1.166 CC(=O)C1=C(C)C=C(C)C=C1 HMDB0032140 [0,2,0,0,0,0|1,0,0]=3 111 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 HMDB0029659 [0,2,0,0,0,0|1,0,0]=3 112 B11R1.166 OC(=O)C1=C(O)C=C(O)C=C1 HMDB0029666 [0,2,0,0,0,0|0,0,0]=2 113 B11R1.7 COP(O)(=O)C1=CC=CC=C1 HMDB0031868 [0,2,0,0,0,0|1,0,0]=3 114 B11R1.12 C/C=C(/C=O)C1=CC=CC=C1 HMDB0031619 [0,2,0,0,0,0|1,0,0]=3 115 B11R1.12 COC(OC)C1=CC=CC=C1 HMDB0041326 [0,2,0,0,0,0|0,0,2]=4 116 B11R1.16 CC(OC=O)C1=CC=CC=C1 HMDB0037715 [0,2,0,0,0,0|1,0,1]=4 117 B11R1.16 CCOC(=O)C1=CC=CC=C1 HMDB0033967 [0,2,0,0,0,0|0,0,0]=2 118 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [0,2,0,0,0,0|0,0,0]=2 119 B11R1.222 COC(=O)C1=CC=CC=C1O HMDB0034172 [0,2,0,0,0,0|0,0,0]=2 120 B11R1.53 CNC1=CC=CC=C1C(O)=O HMDB0032609 [0,2,0,0,0,0|0,0,0]=2 121 B11R1.53 COC1=CC=CC=C1C(C)=O HMDB0032569 [0,2,0,0,0,0|1,0,0]=3 122 B11R1.53 COC1=CC=CC=C1C(O)=O HMDB0032604 [0,2,0,0,0,0|0,0,0]=2 123 B11R1.53 OCC1=CC=CC=C1C(O)=O HMDB0032594 [0,2,0,0,0,0|0,0,0]=2 124 B11R1.156 CC(=O)C1=C(O)C=CC=C1O HMDB0029660 [0,2,0,0,0,0|1,0,0]=3 125 B11R1.159 CC(=O)C1=C(O)C(O)=CC=C1 HMDB0029658 [0,2,0,0,0,0|1,0,0]=3 126 B11R1.167 CC(=O)C1=C(O)C=CC(C)=C1 HMDB0032592 [0,2,0,0,0,0|1,0,0]=3 127 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 HMDB0032629 [0,2,0,0,0,0|1,0,0]=3 128 B11R1.74 CC(=O)C1=CC(O)=CC(O)=C1 HMDB0029662 [0,2,0,0,0,0|1,0,0]=3 129 B11R1.266 COC1=CC=CC(=C1)C(O)=O HMDB0032606 [0,2,0,0,0,0|0,0,0]=2 130 B11R2.10 CC1=NC2=CC=CC=C2O1 HMDB0032390 [0,0,0,1,0,1|1,0,0]=3 131 B11R2.10 CC1=NC2=CC=CC=C2S1 HMDB0033001 [0,0,0,1,0,1|1,1,0]=4 132 B11R2.10 O=C1NC2=CC=CC=C2O1 HMDB0032931 [0,0,0,1,0,1|0,0,0]=2 133 B11R2.10 S=C1NC2=C(S1)C=CC=C2 HMDB0030524 [0,0,0,1,0,1|0,2,0]=4 134 B11R2.1 O=C1NSC2=CC=CC=C12 HMDB0034413 [0,1,0,1,0,0|0,1,0]=3 135 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [0,1,0,1,0,0|0,0,0]=2 136 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [1,0,0,0,1,0|2,0,0]=4 137 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [1,0,0,0,1,0|1,0,0]=3 138 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [1,0,0,0,1,0|1,0,0]=3 139 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [1,0,0,0,1,0|1,0,0]=3 140 B7R1.1 OCC1=CC=CO1 HMDB0013742 [1,0,0,0,1,0|1,0,1]=4 141 B7R1.1 OCC1=CC=CS1 HMDB0032993 [1,0,0,0,1,0|1,0,1]=4 142 B7R1.1 OCC1=CSC=C1 HMDB0041504 [1,0,0,0,1,0|1,0,1]=4 143 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [0,0,0,0,0,2|1,0,0]=3 144 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,0,0,0,0,2|1,0,0]=3 145 B11R1.91 CC(O)/C=C\C1=CC=CC=C1 HMDB0031616 [0,0,0,0,0,2|1,0,1]=4 146 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,0,0,0,0,2|1,0,1]=4 147 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [0,0,0,0,0,2|0,0,0]=2