0 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [0,0,0,0,0,0|1,0,0]=1 1 B9R1.6 CC(=O)C1=NCCCC1 HMDB0030345 [0,0,0,0,0,0|0,0,4]=4 2 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [0,0,0,0,0,0|2,0,1]=3 3 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,0,0,0,0,0|1,0,2]=3 4 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [0,0,0,0,0,0|1,1,1]=3 5 B9R1.6 CN(C)C1=CC=CC=C1 HMDB0001020 [0,0,0,0,0,0|3,0,0]=3 6 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [0,0,0,0,0,0|2,0,0]=2 7 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [0,0,0,0,0,0|3,0,0]=3 8 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [0,0,0,0,0,0|1,0,0]=1 9 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,0,0,0,0,0|3,0,0]=3 10 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [1,0,0,0,0,0|1,0,1]=3 11 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,0,0,0,0,0|2,0,1]=4 12 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [1,0,0,0,0,0|1,0,1]=3 13 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [1,0,0,0,0,0|1,0,0]=2 14 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [1,0,0,0,0,0|1,1,1]=4 15 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [0,1,0,0,0,0|2,0,0]=3 16 B10R1.13 CC(=C)C1=CC=C(C)CC1 HMDB0037013 [0,1,0,0,0,0|2,0,1]=4 17 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [0,1,0,0,0,0|1,0,0]=2 18 B10R1.13 CC(C)C1=CC=C(O)C=C1 HMDB0031446 [0,1,0,0,0,0|2,0,1]=4 19 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [0,1,0,0,0,0|2,0,0]=3 20 B10R1.13 NC(=O)C1=CNC(=O)C=N1 HMDB0001978 [0,1,0,0,0,0|2,0,0]=3 21 B10R1.13 NC1=CC=C(C=C1)C(O)=O HMDB0001392 [0,1,0,0,0,0|2,0,0]=3 22 B10R1.13 OC(=O)C1=CC=C(O)C=C1 HMDB0000500 [0,1,0,0,0,0|2,0,0]=3 23 B10R1.13 OC(=O)C1=CN=C(O)C=C1 HMDB0002658 [0,1,0,0,0,0|3,0,0]=4 24 B10R1.13 OC1=CC=C(C=C1)[N+]([O-])=O HMDB0001232 [0,1,0,0,0,0|3,0,0]=4 25 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [0,1,0,0,0,0|1,0,1]=3 26 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [0,1,0,0,0,0|1,0,2]=4 27 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,1,0,0,0,0|1,0,0]=2 28 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,1,0,0,0,0|1,0,2]=4 29 B10R1.15 CNC(=O)C1=CN=CC=C1 HMDB0003152 [0,1,0,0,0,0|2,0,0]=3 30 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [0,1,0,0,0,0|2,0,0]=3 31 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,1,0,0,0,0|1,0,0]=2 32 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,1,0,0,0,0|1,0,0]=2 33 B10R1.15 NCC(O)C1=CC=CC=C1 HMDB0001065 [0,1,0,0,0,0|1,0,2]=4 34 B10R1.28 C[N+](C)([O-])C1=CC=CC=C1 HMDB0001466 [0,1,0,0,0,0|2,0,1]=4 35 B10R1.28 [CH2]C(C)(C)C1=CC=CC=C1 HMDB0031788 [0,1,0,0,0,0|2,0,1]=4 36 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,1,0,0,0,0|1,0,0]=2 37 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,1,0,0,0,0|1,0,0]=2 38 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [0,1,0,0,0,0|1,0,0]=2 39 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [0,1,0,0,0,0|2,0,1]=4 40 B10R1.61 OC(=O)C1=C(O)C=CC=N1 HMDB0013188 [0,1,0,0,0,0|1,0,0]=2 41 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [0,1,0,0,0,0|3,0,0]=4 42 B10R1.113 C[N+]1=CC=CC(=C1)C(N)=O HMDB0000699 [0,1,0,0,0,0|3,0,0]=4 43 B10R1.113 NC(=O)C1=C[N+]([O-])=CC=C1 HMDB0002730 [0,1,0,0,0,0|3,0,0]=4 44 B10R1.113 OC(=O)C1=CC(Cl)=CC=C1 HMDB0001544 [0,1,0,0,0,0|2,0,0]=3 45 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [0,0,1,0,0,0|1,0,1]=3 46 B8R1.7 CC(=O)C1=NCCC1 HMDB0031308 [0,0,0,0,1,0|0,0,3]=4 47 B8R1.7 CC(=O)N1CCC=C1 HMDB0031163 [0,0,0,0,1,0|1,0,2]=4 48 B8R1.7 OC(=O)C1=CC=CN1 HMDB0004230 [0,0,0,0,1,0|1,0,1]=3 49 B8R1.7 OC(=O)C1=CC=CO1 HMDB0000617 [0,0,0,0,1,0|2,0,0]=3 50 B8R1.7 OC(=O)C1=COC=C1 HMDB0000444 [0,0,0,0,1,0|2,0,0]=3 51 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [0,0,0,0,0,1|1,0,0]=2 52 B10R1.18 NC(=O)CC1=CC=CC=C1 HMDB0010715 [0,0,0,0,0,1|2,0,0]=3 53 B10R1.18 OC(=O)CC1=CC=CC=C1 HMDB0000209 [0,0,0,0,0,1|2,0,0]=3 54 B10R1.18 OC(=O)CC1=CN=CC=C1 HMDB0001538 [0,0,0,0,0,1|3,0,0]=4 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|1,0,1]=4 57 B7R1.3 CC1=CC=CCC1 HMDB0031532 [2,0,0,0,0,0|1,0,1]=4 58 B7R1.3 NC1=CC=CC=C1 HMDB0003012 [2,0,0,0,0,0|2,0,0]=4 59 B7R1.3 OC1=CC=CC=N1 HMDB0013751 [2,0,0,0,0,0|0,0,1]=3 60 B9R0.1 CC(C)=CC/C=C(/C)C=C HMDB0030088 [0,1,1,0,0,0|2,0,0]=4 61 B9R0.1 CC(C)=CC/C=C(\C)C=C HMDB0030089 [0,1,1,0,0,0|2,0,0]=4 62 B9R0.2 C/C=C/C=C/COC(C)=O HMDB0032311 [0,1,1,0,0,0|1,0,1]=4 63 B9R0.47 N/C(=C/C=C\C=O)C(O)=O HMDB0001280 [0,1,1,0,0,0|2,0,0]=4 64 B9R0.55 OC(=O)/C=C/C=C/C(O)=O HMDB0002349 [0,1,1,0,0,0|2,0,0]=4 65 B9R0.55 OC(=O)/C=C\C=C/C(O)=O HMDB0006331 [0,1,1,0,0,0|2,0,0]=4 66 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [1,1,0,0,0,0|1,0,0]=3 67 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [1,1,0,0,0,0|1,0,1]=4 68 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [1,1,0,0,0,0|2,0,0]=4 69 B9R1.1 COC1=CC=C(N)C=C1 HMDB0029300 [1,1,0,0,0,0|2,0,0]=4 70 B9R1.1 COC1=CC=C(O)C=C1 HMDB0029696 [1,1,0,0,0,0|2,0,0]=4 71 B9R1.1 OC1=CC=C(C=C)C=C1 HMDB0004072 [1,1,0,0,0,0|1,0,1]=4 72 B9R1.1 OC1=CC=C(C=O)C=C1 HMDB0011718 [1,1,0,0,0,0|1,0,0]=3 73 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [1,1,0,0,0,0|1,0,0]=3 74 B9R1.2 COC1=NC=CC(N)=N1 HMDB0004339 [1,1,0,0,0,0|2,0,0]=4 75 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [1,1,0,0,0,0|1,0,1]=4 76 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,1,0,0,0,0|0,0,1]=3 77 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,1,0,0,0,0|1,0,1]=4 78 B9R1.8 NCCC1=CC=CC=C1 HMDB0012275 [1,1,0,0,0,0|1,0,1]=4 79 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [1,1,0,0,0,0|1,0,0]=3 80 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [1,1,0,0,0,0|1,0,1]=4 81 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [1,1,0,0,0,0|1,0,0]=3 82 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [1,1,0,0,0,0|2,0,0]=4 83 B9R1.15 COC1=C(O)C=CC=C1 HMDB0001398 [1,1,0,0,0,0|2,0,0]=4 84 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [1,1,0,0,0,0|2,0,0]=4 85 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [1,1,0,0,0,0|2,0,0]=4 86 B9R1.15 OC1=C(COC=C1)C=O HMDB0031256 [1,1,0,0,0,0|2,0,0]=4 87 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,1,0,0,1,0|0,0,1]=3 88 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [0,1,0,0,1,0|1,0,0]=3 89 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,1,0,0,1,0|1,0,0]=3 90 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [0,1,0,0,0,1|1,0,0]=3 91 B11R1.36 CC(C(O)=O)C1=CC=CC=C1 HMDB0011743 [0,1,0,0,0,1|2,0,0]=4 92 B11R1.36 NC(C(O)=O)C1=CC=CC=C1 HMDB0002210 [0,1,0,0,0,1|2,0,0]=4 93 B11R1.36 OC(=O)C(=O)C1=CC=CC=C1 HMDB0001587 [0,1,0,0,0,1|2,0,0]=4 94 B11R1.36 O[C@H](C(O)=O)C1=CC=CC=C1 HMDB0000703 [0,1,0,0,0,1|2,0,0]=4 95 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,1,0,0,0,1|1,0,0]=3 96 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,1,0,0,0,1|1,0,0]=3 97 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,1,0,0,0,1|1,0,0]=3 98 B11R1.86 OC(=O)CC1=CC=CC=C1O HMDB0000669 [0,1,0,0,0,1|2,0,0]=4 99 B11R1.157 CC1=CC(CC(O)=O)=CC=C1 HMDB0002222 [0,1,0,0,0,1|2,0,0]=4 100 B11R1.3 CC(=C)C1=CC=C(C=O)C=C1 HMDB0035925 [0,2,0,0,0,0|2,0,0]=4 101 B11R1.3 COC1=CC=C(C=C1)C(C)=O HMDB0032570 [0,2,0,0,0,0|1,0,0]=3 102 B11R1.3 COC1=CC=C(C=C1)C(O)=O HMDB0001101 [0,2,0,0,0,0|2,0,0]=4 103 B11R1.21 CC(=O)C1=CC(O)=C(O)C=C1 HMDB0029661 [0,2,0,0,0,0|1,0,0]=3 104 B11R1.21 CC1=C(C)C=C(C=C1)C(O)=O HMDB0002237 [0,2,0,0,0,0|2,0,0]=4 105 B11R1.21 CC1=CC(=CC=C1O)C(O)=O HMDB0004815 [0,2,0,0,0,0|2,0,0]=4 106 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 COC(=O)C1=CC=C(O)C=C1 HMDB0032572 [0,2,0,0,0,0|1,0,0]=3 108 B11R1.22 OCC(=O)C1=CC=C(O)C=C1 HMDB0029657 [0,2,0,0,0,0|1,0,0]=3 109 B11R1.166 CC(=O)C1=C(C)C=C(C)C=C1 HMDB0032140 [0,2,0,0,0,0|1,0,0]=3 110 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 HMDB0029659 [0,2,0,0,0,0|1,0,0]=3 111 B11R1.166 OC(=O)C1=C(O)C=C(O)C=C1 HMDB0029666 [0,2,0,0,0,0|2,0,0]=4 112 B11R1.7 COP(O)(=O)C1=CC=CC=C1 HMDB0031868 [0,2,0,0,0,0|2,0,0]=4 113 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [0,2,0,0,0,0|1,0,0]=3 114 B11R1.53 CCC1=NC=CN=C1C(C)=O HMDB0029410 [0,2,0,0,0,0|1,0,0]=3 115 B11R1.53 CNC1=CC=CC=C1C(O)=O HMDB0032609 [0,2,0,0,0,0|2,0,0]=4 116 B11R1.53 COC1=CC=CC=C1C(C)=O HMDB0032569 [0,2,0,0,0,0|1,0,0]=3 117 B11R1.53 COC1=CC=CC=C1C(O)=O HMDB0032604 [0,2,0,0,0,0|2,0,0]=4 118 B11R1.53 OCC1=CC=CC=C1C(O)=O HMDB0032594 [0,2,0,0,0,0|2,0,0]=4 119 B11R1.156 CC(=O)C1=C(O)C=CC=C1O HMDB0029660 [0,2,0,0,0,0|1,0,0]=3 120 B11R1.156 OC(=O)C1=C(O)C=CC=C1O HMDB0013676 [0,2,0,0,0,0|2,0,0]=4 121 B11R1.159 CC(=O)C1=C(O)C(O)=CC=C1 HMDB0029658 [0,2,0,0,0,0|1,0,0]=3 122 B11R1.159 NC1=C(O)C=CC=C1C(O)=O HMDB0001476 [0,2,0,0,0,0|2,0,0]=4 123 B11R1.159 OC(=O)C1=C(O)C(O)=CC=C1 HMDB0000397 [0,2,0,0,0,0|2,0,0]=4 124 B11R1.167 CC(=O)C1=C(O)C=CC(C)=C1 HMDB0032592 [0,2,0,0,0,0|1,0,0]=3 125 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 HMDB0032629 [0,2,0,0,0,0|1,0,0]=3 126 B11R1.167 OC(=O)C1=C(O)C=CC(O)=C1 HMDB0000152 [0,2,0,0,0,0|2,0,0]=4 127 B11R1.74 CC(=O)C1=CC(O)=CC(O)=C1 HMDB0029662 [0,2,0,0,0,0|1,0,0]=3 128 B11R1.74 OC(=O)C1=CC(O)=CC(O)=C1 HMDB0013677 [0,2,0,0,0,0|2,0,0]=4 129 B11R1.266 COC1=CC=CC(=C1)C(O)=O HMDB0032606 [0,2,0,0,0,0|2,0,0]=4 130 B11R2.10 CC1=NC2=CC=CC=C2O1 HMDB0032390 [0,0,0,1,0,1|1,0,1]=4 131 B11R2.1 CC1=CNC2=C1C=CC=C2 HMDB0000466 [0,1,0,1,0,0|2,0,0]=4 132 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [0,1,0,1,0,0|1,0,0]=3 133 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [1,0,0,0,1,0|1,0,1]=4 134 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [1,0,0,0,1,0|1,0,0]=3 135 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [0,0,0,0,0,2|1,0,0]=3 136 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,0,0,0,0,2|1,0,0]=3 137 B11R1.91 OC(=O)/C=C/C1=CC=CC=C1 HMDB0000930 [0,0,0,0,0,2|2,0,0]=4 138 B11R1.91 OC(=O)/C=C\C1=CC=CC=C1 HMDB0000567 [0,0,0,0,0,2|2,0,0]=4 139 B11R1.91 OC(=O)CCC1=CC=CC=C1 HMDB0000764 [0,0,0,0,0,2|2,0,0]=4 140 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [0,0,0,0,0,2|2,0,0]=4