0 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [0,0,0,0,0,0|2,0,2]=4 1 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [0,0,0,0,0,0|2,0,1]=3 2 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,0,0,0,0,0|0,0,0]=0 3 B10R1.15 CCC(=O)C1=CCCCN1 HMDB0034884 [0,0,0,0,0,0|1,0,3]=4 4 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,0,0,0,0,0|0,0,2]=2 5 B10R1.15 COC(=O)C1=CC=CC=C1 HMDB0033968 [0,0,0,0,0,0|1,0,0]=1 6 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [0,0,0,0,0,0|2,0,0]=2 7 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,0,0,0,0,0|1,0,0]=1 8 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,0,0,0,0,0|1,0,0]=1 9 B10R1.15 OC(C#N)C1=CC=CC=C1 HMDB0034666 [0,0,0,0,0,0|1,0,3]=4 10 B9R1.6 CC(=C)C1=CN=CC=N1 HMDB0037134 [1,0,0,0,0,0|3,0,0]=4 11 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [1,0,0,0,0,0|0,0,0]=1 12 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [1,0,0,0,0,0|1,0,0]=2 13 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [1,0,0,0,0,0|1,0,0]=2 14 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [1,0,0,0,0,0|2,0,0]=3 15 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [1,0,0,0,0,0|1,0,1]=3 16 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,0,0,0,0,0|0,0,2]=3 17 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,0,0,0,0,0|0,1,1]=3 18 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [1,0,0,0,0,0|1,0,0]=2 19 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [1,0,0,0,0,0|2,0,0]=3 20 B9R1.8 C/C=C/C1=CN=CC=N1 HMDB0040124 [1,0,0,0,0,0|2,0,1]=4 21 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [1,0,0,0,0,0|1,0,2]=4 22 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,0,0,0,0,0|1,0,1]=3 23 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [1,0,0,0,0,0|2,0,1]=4 24 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,0,0,0,0,0|1,0,1]=3 25 B9R1.8 CSSC1=CC=CC=C1 HMDB0040939 [1,0,0,0,0,0|2,0,0]=3 26 B9R1.8 N#CCC1=CC=CC=C1 HMDB0034171 [1,0,0,0,0,0|1,0,2]=4 27 B9R1.8 OCCC1=CC=CC=C1 HMDB0033944 [1,0,0,0,0,0|1,0,1]=3 28 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [1,0,0,0,0,0|1,0,1]=3 29 B11R1.7 COP(O)(=O)C1=CC=CC=C1 HMDB0031868 [0,1,0,0,0,0|2,0,0]=3 30 B11R1.12 C/C=C(/C=O)C1=CC=CC=C1 HMDB0031619 [0,1,0,0,0,0|0,0,1]=2 31 B11R1.12 COC(OC)C1=CC=CC=C1 HMDB0041326 [0,1,0,0,0,0|1,0,2]=4 32 B11R1.16 CCOC(=O)C1=CC=CC=C1 HMDB0033967 [0,1,0,0,0,0|0,0,0]=1 33 B11R1.22 CC(CO)C1=CC=C(C)C=C1 HMDB0034846 [0,1,0,0,0,0|2,0,1]=4 34 B11R1.22 COC(=O)C1=CC=C(O)C=C1 HMDB0032572 [0,1,0,0,0,0|1,0,0]=2 35 B11R1.22 OCC(=O)C1=CC=C(O)C=C1 HMDB0029657 [0,1,0,0,0,0|1,0,0]=2 36 B11R1.36 CC(=O)C(=O)C1=CC=CC=C1 HMDB0035243 [0,1,0,0,0,0|0,0,1]=2 37 B11R1.36 CC(N(C)C)C1=CC=CC=C1 HMDB0032243 [0,1,0,0,0,0|2,0,1]=4 38 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [0,1,0,0,0,0|1,0,0]=2 39 B11R1.222 COC(=O)C1=CC=CC=C1O HMDB0034172 [0,1,0,0,0,0|1,0,0]=2 40 B11R2.1 O=C1NSC2=CC=CC=C12 HMDB0034413 [0,0,0,1,0,0|2,0,0]=3 41 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [0,0,0,1,0,0|1,0,0]=2 42 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,0,0,0,1,0|1,0,0]=2 43 B9R1.11 CCC(=O)C1=CC=CO1 HMDB0040280 [0,0,0,0,1,0|1,0,0]=2 44 B9R1.11 CCC(=O)C1=CC=CS1 HMDB0033159 [0,0,0,0,1,0|1,0,0]=2 45 B9R1.11 CCC(=O)C1=NC=CS1 HMDB0037168 [0,0,0,0,1,0|2,0,0]=3 46 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [0,0,0,0,1,0|2,0,0]=3 47 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,0,0,0,1,0|2,0,0]=3 48 B9R1.11 CSC(=O)C1=CC=CO1 HMDB0037762 [0,0,0,0,1,0|2,0,0]=3 49 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,0,0,0,0,1|2,0,1]=4 50 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,0,0,0,0,1|1,0,0]=2 51 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [1,0,1,0,0,0|1,0,1]=4 52 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [1,0,1,0,0,0|1,0,1]=4 53 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [1,0,1,0,0,0|0,0,2]=4 54 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [2,0,0,0,0,0|0,0,1]=3 55 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [2,0,0,0,0,0|0,0,1]=3 56 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [2,0,0,0,0,0|1,0,0]=3 57 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [2,0,0,0,0,0|2,0,0]=4 58 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [2,0,0,0,0,0|1,0,0]=3 59 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [2,0,0,0,0,0|1,0,0]=3 60 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [2,0,0,0,0,0|1,0,0]=3 61 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [2,0,0,0,0,0|1,0,0]=3 62 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [2,0,0,0,0,0|2,0,0]=4 63 B10R0.74 CCC(=O)OC/C=C/C=C/C HMDB0032314 [0,1,1,0,0,0|0,0,2]=4 64 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [1,1,0,0,0,0|1,0,0]=3 65 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [1,1,0,0,0,0|0,0,0]=2 66 B10R1.13 CC(=O)C1=NC=C(C)C=C1 HMDB0040222 [1,1,0,0,0,0|1,0,0]=3 67 B10R1.13 CC(C)C1=CC=C(O)C=C1 HMDB0031446 [1,1,0,0,0,0|1,0,1]=4 68 B10R1.13 CC(O)C1=CC=C(C)C=C1 HMDB0034378 [1,1,0,0,0,0|0,0,2]=4 69 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [1,1,0,0,0,0|1,0,0]=3 70 B10R1.28 [CH2]C(C)(C)C1=CC=CC=C1 HMDB0031788 [1,1,0,0,0,0|1,0,1]=4 71 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [1,1,0,0,0,0|0,0,0]=2 72 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [1,1,0,0,0,0|0,0,0]=2 73 B10R1.61 CC(=O)C1=CC=NC=C1C HMDB0040224 [1,1,0,0,0,0|1,0,0]=3 74 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [1,1,0,0,0,0|2,0,0]=4 75 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [1,1,0,0,0,0|1,0,1]=4 76 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [1,1,0,0,0,0|1,0,1]=4 77 B10R1.61 NC(=O)C1=CC=CC=C1N HMDB0033947 [1,1,0,0,0,0|1,0,0]=3 78 B10R1.113 CC(=O)C1=CC=CC(C)=N1 HMDB0037072 [1,1,0,0,0,0|1,0,0]=3 79 B10R1.113 CC(=O)C1=CC=NC(C)=C1 HMDB0040223 [1,1,0,0,0,0|1,0,0]=3 80 B10R1.113 CC(=O)C1=NC(C)=NC=C1 HMDB0037819 [1,1,0,0,0,0|2,0,0]=4 81 B10R1.113 CC(=O)C1=NC=CC(C)=C1 HMDB0037071 [1,1,0,0,0,0|1,0,0]=3 82 B10R1.113 CC(C)C1=CC=CC(C)=C1 HMDB0037051 [1,1,0,0,0,0|1,0,1]=4 83 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [1,1,0,0,0,0|2,0,0]=4 84 B10R1.1 C/C=C\C1=CC=C(O)C=C1 HMDB0030839 [1,1,0,0,0,0|0,0,1]=3 85 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [1,1,0,0,0,0|0,0,1]=3 86 B10R1.1 CCOC1=CC=C(O)C=C1 HMDB0032036 [1,1,0,0,0,0|1,0,0]=3 87 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [1,1,0,0,0,0|0,0,1]=3 88 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [1,1,0,0,0,0|0,0,1]=3 89 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [1,1,0,0,0,0|1,0,1]=4 90 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [1,1,0,0,0,0|0,0,1]=3 91 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [1,1,0,0,0,0|0,0,1]=3 92 B10R1.17 CSSCC1=CC=CC=C1 HMDB0040590 [1,1,0,0,0,0|1,0,1]=4 93 B10R1.17 N#CCCC1=CC=CC=C1 HMDB0034236 [1,1,0,0,0,0|0,0,2]=4 94 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [1,1,0,0,0,0|0,0,2]=4 95 B10R1.17 O=CCCC1=CC=CC=C1 HMDB0033716 [1,1,0,0,0,0|0,0,2]=4 96 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [1,1,0,0,0,0|0,0,1]=3 97 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [1,1,0,0,0,0|0,0,1]=3 98 B10R1.17 OCCCC1=CC=CC=C1 HMDB0033962 [1,1,0,0,0,0|0,0,1]=3 99 B10R1.17 OCCOC1=CC=CC=C1 HMDB0041607 [1,1,0,0,0,0|1,0,0]=3 100 B10R1.18 CC(=O)OC1=CC=CC=C1 HMDB0040733 [1,1,0,0,0,0|1,0,1]=4 101 B10R1.18 CC(C)CC1=CC=CC=N1 HMDB0037291 [1,1,0,0,0,0|1,0,1]=4 102 B10R1.18 CC(C)CC1=CN=CC=C1 HMDB0037287 [1,1,0,0,0,0|1,0,1]=4 103 B10R1.11 CCCC(=O)C1=CC=CO1 HMDB0039802 [0,1,0,0,1,0|1,0,0]=3 104 B10R1.11 CCCC(=O)C1=CC=CS1 HMDB0032935 [0,1,0,0,1,0|1,0,0]=3 105 B10R1.14 CCC(=O)C1=CC=C(C)S1 HMDB0040231 [0,1,0,0,1,0|1,0,0]=3 106 B10R1.23 CC(=O)C(=O)C1=CC=CO1 HMDB0032920 [0,1,0,0,1,0|1,0,1]=4 107 B10R1.23 CC(=O)C(=O)C1=CC=CS1 HMDB0040002 [0,1,0,0,1,0|1,0,1]=4 108 B12R1.32 CCCC(=O)OC1=CC=CC=C1 HMDB0041612 [0,1,0,0,0,1|0,0,0]=2 109 B12R1.32 CCCC(O)CC1=CC=CC=C1 HMDB0031625 [0,1,0,0,0,1|0,0,2]=4 110 B12R1.32 CCOC(=O)CC1=CC=CC=C1 HMDB0032618 [0,1,0,0,0,1|0,0,0]=2 111 B12R1.43 CC(=O)C(/C)=C\C1=CC=CC=C1 HMDB0031567 [0,1,0,0,0,1|1,0,1]=4 112 B12R1.3 C=CCC(C=O)C1=CC=CC=C1 HMDB0035207 [0,2,0,0,0,0|0,0,2]=4 113 B12R1.478 CC(C)C(C=O)C1=CC=CC=C1 HMDB0033562 [0,2,0,0,0,0|0,0,1]=3 114 B12R1.16 CCOC(=O)C1=CC=C(O)C=C1 HMDB0032573 [0,2,0,0,0,0|0,0,0]=2 115 B12R1.16 OCCC(=O)C1=CC=C(O)C=C1 HMDB0040645 [0,2,0,0,0,0|0,0,0]=2 116 B12R1.30 C=CCOC(=O)C1=CC=CC=C1 HMDB0040592 [0,2,0,0,0,0|0,0,1]=3 117 B12R1.30 CCCCC(=O)C1=CC=CC=C1 HMDB0031208 [0,2,0,0,0,0|0,0,0]=2 118 B12R1.30 CCCOC(=O)C1=CC=CC=C1 HMDB0031761 [0,2,0,0,0,0|0,0,0]=2 119 B12R1.30 O=C(C#CC#C)C1=CC=CC=C1 HMDB0032945 [0,2,0,0,0,0|0,0,2]=4 120 B12R1.107 CC(C)OC(=O)C1=CC=CC=C1 HMDB0032038 [0,2,0,0,0,0|0,0,0]=2 121 B12R1.308 CCOC(=O)C1=C(O)C=CC=C1 HMDB0029817 [0,2,0,0,0,0|0,0,0]=2 122 B12R1.308 CCOC(=O)C1=CC=CC=C1N HMDB0033589 [0,2,0,0,0,0|0,0,0]=2 123 B12R1.5 COC(=O)C1=CC=C(OC)C=C1 HMDB0032639 [0,2,0,0,0,0|1,0,0]=3 124 B12R1.124 C/C(N)=C(/N)C1=CC=CC=C1O HMDB0034900 [0,2,0,0,0,0|1,0,1]=4 125 B12R1.77 CNC1=CC=CC=C1C(=O)OC HMDB0034169 [0,2,0,0,0,0|1,0,0]=3 126 B12R1.77 COC(=O)C1=CC=CC=C1OC HMDB0032605 [0,2,0,0,0,0|1,0,0]=3 127 B10R1.20 COC1=CC=CC=C1C=C HMDB0036441 [0,0,1,1,0,0|2,0,0]=4 128 B10R2.7 O1C=CC2=C1C=CC=C2 HMDB0032929 [1,0,0,1,0,0|1,0,1]=4 129 B12R2.18 CC1=C(C)C2=CC=CC=C2O1 HMDB0033176 [0,0,0,1,0,1|1,0,1]=4 130 B12R2.24 O=C1CCC2=CC=CC=C2O1 HMDB0036626 [0,0,0,1,0,1|0,0,0]=2 131 B12R2.24 O=C1COC2=CC=CC=C2O1 HMDB0040528 [0,0,0,1,0,1|1,0,0]=3 132 B12R2.32 CCC1=NC2=CC=CC=C2S1 HMDB0040034 [0,0,0,1,0,1|0,1,0]=3 133 B12R2.586 O=C1CCC2=C1NCCC=C2 HMDB0039662 [0,0,0,1,0,1|0,0,2]=4 134 B12R2.1 NCC1=CNC2=CC=CC=C12 HMDB0029740 [0,1,0,1,0,0|2,0,0]=4 135 B12R2.1 O=CC1=CNC2=C1C=CC=C2 HMDB0029737 [0,1,0,1,0,0|1,0,1]=4 136 B12R2.2 C1CN=C(C1)C2=CN=CC=C2 HMDB0030386 [0,1,0,1,0,0|2,0,0]=4 137 B12R2.1081 O=C1C=COC2=CC=CC=C12 HMDB0032938 [0,1,0,1,0,0|0,0,2]=4 138 B12R2.196 OC1=CC=CC2=C1COC2=O HMDB0032598 [0,1,0,1,0,0|1,0,0]=3 139 B8R1.7 CC(=O)C1=CC=CN1 HMDB0035882 [1,0,0,0,1,0|1,0,0]=3 140 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [1,0,0,0,1,0|1,0,0]=3 141 B8R1.7 CC(=O)C1=CC=CS1 HMDB0033133 [1,0,0,0,1,0|1,0,0]=3 142 B8R1.7 CC(=O)C1=CSC=C1 HMDB0033134 [1,0,0,0,1,0|1,0,0]=3 143 B8R1.7 CC(=O)C1=NC=CO1 HMDB0038175 [1,0,0,0,1,0|2,0,0]=4 144 B8R1.7 CC(=O)C1=NC=CS1 HMDB0032964 [1,0,0,0,1,0|2,0,0]=4 145 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [1,0,0,0,1,0|1,0,1]=4 146 B8R1.8 CCCC1=CC=CS1 HMDB0033160 [1,0,0,0,1,0|1,0,1]=4 147 B12R1.27 CCC(=O)OCC1=CC=CC=C1 HMDB0030063 [0,0,0,0,0,2|0,0,0]=2 148 B12R1.27 COC(=O)/C=C\C1=CC=CC=C1 HMDB0033833 [0,0,0,0,0,2|1,0,0]=3 149 B12R1.27 COC(=O)CCC1=CC=CC=C1 HMDB0030060 [0,0,0,0,0,2|1,0,0]=3 150 B12R1.27 NCC(=O)OCC1=CC=CC=C1 HMDB0033374 [0,0,0,0,0,2|1,0,0]=3