0 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,0,0,0,0,0|0,0,0]=0 1 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,0,0,0,0,0|1,0,0]=1 2 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [0,0,0,0,0,0|2,0,1]=3 4 B10R1.61 OC(=O)C1=C(O)C=CC=N1 HMDB0013188 [0,0,0,0,0,0|3,0,0]=3 5 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [1,0,0,0,0,0|2,0,0]=3 6 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [1,0,0,0,0,0|1,0,1]=3 7 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,0,0,0,0,0|0,0,2]=3 8 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,0,0,0,0,0|0,1,1]=3 9 B9R1.6 CN(C)C1=CC=CC=C1 HMDB0001020 [1,0,0,0,0,0|2,0,0]=3 10 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [1,0,0,0,0,0|1,0,0]=2 11 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [1,0,0,0,0,0|2,0,0]=3 12 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [1,0,0,0,0,0|2,0,0]=3 13 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [1,0,0,0,0,0|2,0,0]=3 14 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [1,0,0,0,0,0|1,0,0]=2 15 B9R1.15 COC1=C(O)C=CC=C1 HMDB0001398 [1,0,0,0,0,0|2,0,0]=3 16 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [1,0,0,0,0,0|2,0,0]=3 17 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [1,0,0,0,0,0|2,0,0]=3 18 B9R1.15 OC1=C(COC=C1)C=O HMDB0031256 [1,0,0,0,0,0|2,0,1]=4 19 B11R1.53 CCC1=NC=CN=C1C(C)=O HMDB0029410 [0,1,0,0,0,0|3,0,0]=4 20 B11R1.53 CNC1=CC=CC=C1C(O)=O HMDB0032609 [0,1,0,0,0,0|1,0,0]=2 21 B11R1.53 COC1=CC=CC=C1C(C)=O HMDB0032569 [0,1,0,0,0,0|1,0,0]=2 22 B11R1.53 COC1=CC=CC=C1C(O)=O HMDB0032604 [0,1,0,0,0,0|2,0,0]=3 23 B11R1.53 NC(=O)C1=C(N=CC=C1)CC HMDB0013704 [0,1,0,0,0,0|3,0,0]=4 24 B11R1.53 OCC1=CC=CC=C1C(O)=O HMDB0032594 [0,1,0,0,0,0|2,0,0]=3 25 B11R1.156 CC(=O)C1=C(O)C=CC=C1O HMDB0029660 [0,1,0,0,0,0|1,0,0]=2 26 B11R1.156 OC(=O)C1=C(O)C=CC=C1O HMDB0013676 [0,1,0,0,0,0|2,0,0]=3 27 B11R1.159 CC(=O)C1=C(O)C(O)=CC=C1 HMDB0029658 [0,1,0,0,0,0|1,0,0]=2 28 B11R1.159 NC1=C(O)C=CC=C1C(O)=O HMDB0001476 [0,1,0,0,0,0|1,0,0]=2 29 B11R1.159 OC(=O)C1=C(O)C(O)=CC=C1 HMDB0000397 [0,1,0,0,0,0|2,0,0]=3 30 B11R1.166 CC(=O)C1=C(C)C=C(C)C=C1 HMDB0032140 [0,1,0,0,0,0|1,0,0]=2 31 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 HMDB0029659 [0,1,0,0,0,0|1,0,0]=2 32 B11R1.166 OC(=O)C1=C(O)C=C(O)C=C1 HMDB0029666 [0,1,0,0,0,0|2,0,0]=3 33 B11R1.166 OC1=CC(O)=C(C=C1)[N+]([O-])=O HMDB0006200 [0,1,0,0,0,0|3,0,0]=4 34 B11R1.167 CC(=O)C1=C(O)C=CC(C)=C1 HMDB0032592 [0,1,0,0,0,0|1,0,0]=2 35 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 HMDB0032629 [0,1,0,0,0,0|1,0,0]=2 36 B11R1.167 CC(C)C1=C(O)C=CC(O)=C1 HMDB0032132 [0,1,0,0,0,0|2,0,1]=4 37 B11R1.167 CN1C=CC(=O)C(=C1)C(N)=O HMDB0004194 [0,1,0,0,0,0|3,0,0]=4 38 B11R1.167 OC(=O)C1=C(O)C=CC(O)=C1 HMDB0000152 [0,1,0,0,0,0|2,0,0]=3 39 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [0,1,0,0,0,0|0,0,0]=1 40 B9R0.2 C/C=C/C=C/COC(C)=O HMDB0032311 [0,0,1,0,0,0|2,0,1]=4 41 B11R2.1 C=C1C=NC2=CC=CC=C12 HMDB0011664 [0,0,0,1,0,0|1,0,2]=4 42 B11R2.1 CC1=CNC2=C1C=CC=C2 HMDB0000466 [0,0,0,1,0,0|1,0,0]=2 43 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [0,0,0,1,0,0|2,0,0]=3 44 B11R2.1 OC1=CNC2=CC=CC=C12 HMDB0004094 [0,0,0,1,0,0|0,0,2]=3 45 B9R1.41 NC(=O)C1=C(N)N=CN1 HMDB0003192 [0,0,0,0,1,0|3,0,0]=4 46 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,0,0,0,0,1|1,0,0]=2 47 B11R1.86 CC(C)OC1=CC=CC=C1O HMDB0041804 [0,0,0,0,0,1|2,0,1]=4 48 B11R1.86 OC(=O)CC1=CC=CC=C1O HMDB0000669 [0,0,0,0,0,1|2,0,0]=3 49 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [1,0,1,0,0,0|0,0,2]=4 50 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [2,0,0,0,0,0|0,0,1]=3 51 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [2,0,0,0,0,0|1,0,1]=4 52 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [2,0,0,0,0,0|0,0,0]=2 53 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [2,0,0,0,0,0|0,1,1]=4 54 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [2,0,0,0,0,0|1,0,0]=3 55 B8R1.5 O=C1C=CC=CC1=O HMDB0012133 [2,0,0,0,0,0|1,0,0]=3 56 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [2,0,0,0,0,0|1,0,1]=4 57 B8R1.5 OC1=CC=CC=C1O HMDB0000957 [2,0,0,0,0,0|1,0,1]=4 58 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [1,1,0,0,0,0|1,0,0]=3 59 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [1,1,0,0,0,0|0,0,0]=2 60 B10R1.13 CC(C)C1=CC=C(O)C=C1 HMDB0031446 [1,1,0,0,0,0|1,0,1]=4 61 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [1,1,0,0,0,0|1,0,0]=3 62 B10R1.13 NC1=CC=C(C=C1)C(O)=O HMDB0001392 [1,1,0,0,0,0|1,0,0]=3 63 B10R1.13 OC(=O)C1=CC=C(O)C=C1 HMDB0000500 [1,1,0,0,0,0|1,0,0]=3 64 B10R1.13 OC(=O)C1=CN=C(O)C=C1 HMDB0002658 [1,1,0,0,0,0|2,0,0]=4 65 B10R1.13 OC1=CC=C(C=C1)[N+]([O-])=O HMDB0001232 [1,1,0,0,0,0|2,0,0]=4 66 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [1,1,0,0,0,0|0,0,1]=3 67 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [1,1,0,0,0,0|0,0,2]=4 68 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [1,1,0,0,0,0|0,0,0]=2 69 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [1,1,0,0,0,0|0,0,2]=4 70 B10R1.15 CNC(=O)C1=CN=CC=C1 HMDB0003152 [1,1,0,0,0,0|1,0,0]=3 71 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [1,1,0,0,0,0|1,0,0]=3 72 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [1,1,0,0,0,0|0,0,0]=2 73 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [1,1,0,0,0,0|0,0,0]=2 74 B10R1.15 NCC(O)C1=CC=CC=C1 HMDB0001065 [1,1,0,0,0,0|0,0,2]=4 75 B10R1.28 C[N+](C)([O-])C1=CC=CC=C1 HMDB0001466 [1,1,0,0,0,0|1,0,1]=4 76 B10R1.28 [CH2]C(C)(C)C1=CC=CC=C1 HMDB0031788 [1,1,0,0,0,0|1,0,1]=4 77 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [1,1,0,0,0,0|2,0,0]=4 78 B10R1.113 C[N+]1=CC=CC(=C1)C(N)=O HMDB0000699 [1,1,0,0,0,0|2,0,0]=4 79 B10R1.113 NC(=O)C1=C[N+]([O-])=CC=C1 HMDB0002730 [1,1,0,0,0,0|2,0,0]=4 80 B10R1.113 OC(=O)C1=CC(Cl)=CC=C1 HMDB0001544 [1,1,0,0,0,0|1,0,0]=3 81 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [1,1,0,0,0,0|1,0,1]=4 82 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [1,1,0,0,0,0|1,0,1]=4 83 B10R1.20 COC1=CC=CC=C1OC HMDB0032139 [1,1,0,0,0,0|2,0,0]=4 84 B10R1.25 CC1=CC(C)=C(C=O)C=C1 HMDB0032142 [1,1,0,0,0,0|1,0,0]=3 85 B10R1.25 CC1=CC(O)=C(C=O)C=C1 HMDB0032603 [1,1,0,0,0,0|1,0,0]=3 86 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [1,1,0,0,0,0|2,0,0]=4 87 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [1,1,0,0,0,0|2,0,0]=4 88 B10R1.30 COC1=CC(=O)C=CC1=O HMDB0032576 [1,1,0,0,0,0|2,0,0]=4 89 B10R1.30 OC1=CC(C=O)=C(O)C=C1 HMDB0004062 [1,1,0,0,0,0|1,0,0]=3 90 B10R1.39 CCN1C=CC=C1C(C)=O HMDB0029759 [0,1,0,0,1,0|2,0,0]=4 91 B10R1.59 CC(=O)C1=C(C)C=C(C)O1 HMDB0032159 [0,1,0,0,1,0|2,0,0]=4 92 B10R1.59 CC(=O)C1=C(C)OC(C)=C1 HMDB0029563 [0,1,0,0,1,0|2,0,0]=4 93 B10R1.59 CC(=O)C1=C(O)C=C(C)S1 HMDB0032334 [0,1,0,0,1,0|2,0,0]=4 94 B12R1.75 COC1=CC=CC=C1OC(C)=O HMDB0032030 [0,1,0,0,0,1|1,0,0]=3 95 B12R1.127 OC(=O)CC1=C(O)C=CC(O)=C1 HMDB0000130 [0,1,0,0,0,1|2,0,0]=4 96 B12R1.127 OC(=O)CC1=CC(=O)C=CC1=O HMDB0002334 [0,1,0,0,0,1|2,0,0]=4 97 B12R1.77 COC(=O)C1=CC=CC=C1OC HMDB0032605 [0,2,0,0,0,0|1,0,0]=3 98 B12R1.283 OC(=O)C1=CC=CC=C1NC=O HMDB0004089 [0,2,0,0,0,0|1,0,0]=3 99 B12R1.894 NC1=CC=C(O)C(C(O)=O)=C1N HMDB0013159 [0,2,0,0,0,0|1,0,0]=3 100 B12R1.1000 CC(=O)C1=C(O)C=C(O)C=C1O HMDB0029644 [0,2,0,0,0,0|1,0,0]=3 101 B12R1.1000 OC(=O)C1=C(O)C=C(O)C=C1O HMDB0029649 [0,2,0,0,0,0|2,0,0]=4 102 B12R1.308 CCOC(=O)C1=C(O)C=CC=C1 HMDB0029817 [0,2,0,0,0,0|1,0,0]=3 103 B12R1.308 NCCC(=O)C1=C(N)C=CC=C1 HMDB0012246 [0,2,0,0,0,0|0,0,0]=2 104 B10R1.16 CC1=CC=C(O1)/C=C/C=O HMDB0032400 [0,0,1,1,0,0|1,0,1]=4 105 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [0,0,1,1,0,0|2,0,0]=4 106 B10R2.7 C1=CC=C2C(OCC2)=C1 HMDB0013815 [1,0,0,1,0,0|1,0,1]=4 107 B10R2.7 N1C=CC2=C1C=CC=C2 HMDB0000738 [1,0,0,1,0,0|0,0,1]=3 108 B12R2.196 OC1=CC=CC2=C1COC2=O HMDB0032598 [0,1,0,1,0,0|2,0,0]=4 109 B12R2.1 NCC1=CNC2=CC=CC=C12 HMDB0029740 [0,1,0,1,0,0|1,0,0]=3 110 B12R2.1 O=CC1=CNC2=C1C=CC=C2 HMDB0029737 [0,1,0,1,0,0|0,0,1]=3 111 B8R1.7 OC(=O)C1=CC=CN1 HMDB0004230 [1,0,0,0,1,0|2,0,0]=4 112 B8R1.7 OC(=O)C1=CC=CO1 HMDB0000617 [1,0,0,0,1,0|2,0,0]=4 113 B8R1.7 OC(=O)C1=COC=C1 HMDB0000444 [1,0,0,0,1,0|2,0,0]=4 114 B12R1.125 OC(=O)/C=C/C1=CC=CC=C1O HMDB0002641 [0,0,0,0,0,2|2,0,0]=4