0 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,0,0,0,0,0|2,0,0]=2 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|4,0,0]=4 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|1,0,0]=1 5 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [1,0,0,0,0,0|3,0,0]=4 6 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [1,0,0,0,0,0|2,0,1]=4 7 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,0,0,0,0,0|1,0,1]=3 8 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,0,0,0,0,0|1,1,1]=4 9 B9R1.6 CN(C)C1=CC=CC=C1 HMDB0001020 [1,0,0,0,0,0|3,0,0]=4 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|1,0,0]=2 13 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [1,0,0,0,0,0|1,0,0]=2 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|3,0,0]=4 17 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [1,0,0,0,0,0|2,1,0]=4 18 B9R1.15 OC1=C(COC=C1)C=O HMDB0031256 [1,0,0,0,0,0|1,0,1]=3 19 B11R1.53 CNC1=CC=CC=C1C(O)=O HMDB0032609 [0,1,0,0,0,0|1,0,0]=2 20 B11R1.53 COC1=CC=CC=C1C(C)=O HMDB0032569 [0,1,0,0,0,0|1,0,0]=2 21 B11R1.53 COC1=CC=CC=C1C(O)=O HMDB0032604 [0,1,0,0,0,0|0,0,0]=1 22 B11R1.53 NC(=O)C1=C(N=CC=C1)CC HMDB0013704 [0,1,0,0,0,0|3,0,0]=4 23 B11R1.53 OCC1=CC=CC=C1C(O)=O HMDB0032594 [0,1,0,0,0,0|0,0,0]=1 24 B11R1.156 CC(=O)C1=C(O)C=CC=C1O HMDB0029660 [0,1,0,0,0,0|1,0,0]=2 25 B11R1.156 OC(=O)C1=C(O)C=CC=C1O HMDB0013676 [0,1,0,0,0,0|0,0,0]=1 26 B11R1.159 CC(=O)C1=C(O)C(O)=CC=C1 HMDB0029658 [0,1,0,0,0,0|1,0,0]=2 27 B11R1.159 NC1=C(O)C=CC=C1C(O)=O HMDB0001476 [0,1,0,0,0,0|1,0,0]=2 28 B11R1.159 OC(=O)C1=C(O)C(O)=CC=C1 HMDB0000397 [0,1,0,0,0,0|0,0,0]=1 29 B11R1.166 CC(=O)C1=C(C)C=C(C)C=C1 HMDB0032140 [0,1,0,0,0,0|2,0,0]=3 30 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 HMDB0029659 [0,1,0,0,0,0|1,0,0]=2 31 B11R1.166 OC(=O)C1=C(O)C=C(O)C=C1 HMDB0029666 [0,1,0,0,0,0|0,0,0]=1 32 B11R1.166 OC1=CC(O)=C(C=C1)[N+]([O-])=O HMDB0006200 [0,1,0,0,0,0|1,0,1]=3 33 B11R1.167 CC(=O)C1=C(O)C=CC(C)=C1 HMDB0032592 [0,1,0,0,0,0|1,0,0]=2 34 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 HMDB0032629 [0,1,0,0,0,0|1,0,0]=2 35 B11R1.167 CC(C)C1=C(O)C=CC(O)=C1 HMDB0032132 [0,1,0,0,0,0|2,0,1]=4 36 B11R1.167 CN1C=CC(=O)C(=C1)C(N)=O HMDB0004194 [0,1,0,0,0,0|2,0,1]=4 37 B11R1.167 OC(=O)C1=C(O)C=CC(O)=C1 HMDB0000152 [0,1,0,0,0,0|0,0,0]=1 38 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [0,1,0,0,0,0|1,0,0]=2 39 B11R2.1 C=C1C=NC2=CC=CC=C12 HMDB0011664 [0,0,0,1,0,0|3,0,0]=4 40 B11R2.1 CC1=CNC2=C1C=CC=C2 HMDB0000466 [0,0,0,1,0,0|3,0,0]=4 41 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [0,0,0,1,0,0|1,0,0]=2 42 B11R2.1 OC1=CNC2=CC=CC=C12 HMDB0004094 [0,0,0,1,0,0|2,0,0]=3 43 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,0,0,0,0,1|2,0,0]=3 44 B11R1.86 CC(C)OC1=CC=CC=C1O HMDB0041804 [0,0,0,0,0,1|2,0,1]=4 45 B11R1.86 OC(=O)CC1=CC=CC=C1O HMDB0000669 [0,0,0,0,0,1|0,0,0]=1 46 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [2,0,0,0,0,0|1,0,0]=3 47 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [2,0,0,0,0,0|0,0,0]=2 48 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [2,0,0,0,0,0|0,1,1]=4 49 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [2,0,0,0,0,0|0,1,1]=4 50 B8R1.5 O=C1C=CC=CC1=O HMDB0012133 [2,0,0,0,0,0|0,0,1]=3 51 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [2,0,0,0,0,0|1,0,0]=3 52 B8R1.5 OC1=CC=CC=C1O HMDB0000957 [2,0,0,0,0,0|0,0,0]=2 53 B8R1.5 O[C@@H]1C=CC=C[C@H]1O HMDB0001164 [2,0,0,0,0,0|0,0,2]=4 54 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [1,1,0,0,0,0|2,0,0]=4 55 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [1,1,0,0,0,0|1,0,0]=3 56 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [1,1,0,0,0,0|0,0,0]=2 57 B10R1.13 NC1=CC=C(C=C1)C(O)=O HMDB0001392 [1,1,0,0,0,0|0,0,0]=2 58 B10R1.13 OC(=O)C1=CC=C(O)C=C1 HMDB0000500 [1,1,0,0,0,0|0,0,0]=2 59 B10R1.13 OC(=O)C1=CN=C(O)C=C1 HMDB0002658 [1,1,0,0,0,0|1,0,0]=3 60 B10R1.13 OC1=CC=C(C=C1)[N+]([O-])=O HMDB0001232 [1,1,0,0,0,0|1,0,1]=4 61 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [1,1,0,0,0,0|1,0,1]=4 62 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [1,1,0,0,0,0|1,0,1]=4 63 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [1,1,0,0,0,0|1,0,0]=3 64 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [1,1,0,0,0,0|1,0,1]=4 65 B10R1.15 CNC(=O)C1=CN=CC=C1 HMDB0003152 [1,1,0,0,0,0|2,0,0]=4 66 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [1,1,0,0,0,0|1,0,0]=3 67 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [1,1,0,0,0,0|0,1,0]=3 68 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [1,1,0,0,0,0|1,0,0]=3 69 B10R1.15 NCC(O)C1=CC=CC=C1 HMDB0001065 [1,1,0,0,0,0|1,0,1]=4 70 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [1,1,0,0,0,0|1,0,1]=4 71 B10R1.113 C[N+]1=CC=CC(=C1)C(N)=O HMDB0000699 [1,1,0,0,0,0|2,0,0]=4 72 B10R1.113 NC(=O)C1=C[N+]([O-])=CC=C1 HMDB0002730 [1,1,0,0,0,0|2,0,0]=4 73 B10R1.113 OC(=O)C1=CC(Cl)=CC=C1 HMDB0001544 [1,1,0,0,0,0|0,0,0]=2 74 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [1,1,0,0,0,0|1,0,1]=4 75 B10R1.20 COC1=CC=CC=C1OC HMDB0032139 [1,1,0,0,0,0|2,0,0]=4 76 B10R1.25 CC1=CC(C)=C(C=O)C=C1 HMDB0032142 [1,1,0,0,0,0|1,0,0]=3 77 B10R1.25 CC1=CC(O)=C(C=O)C=C1 HMDB0032603 [1,1,0,0,0,0|0,0,0]=2 78 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [1,1,0,0,0,0|2,0,0]=4 79 B10R1.30 OC1=CC(C=O)=C(O)C=C1 HMDB0004062 [1,1,0,0,0,0|0,0,0]=2 80 B10R1.59 CC(=O)C1=C(O)C=C(C)S1 HMDB0032334 [0,1,0,0,1,0|2,0,0]=4 81 B12R1.75 COC1=CC=CC=C1OC(C)=O HMDB0032030 [0,1,0,0,0,1|1,0,0]=3 82 B12R1.127 OC(=O)CC1=C(O)C=CC(O)=C1 HMDB0000130 [0,1,0,0,0,1|0,0,0]=2 83 B12R1.127 OC(=O)CC1=CC(=O)C=CC1=O HMDB0002334 [0,1,0,0,0,1|0,0,1]=3 84 B12R1.77 COC(=O)C1=CC=CC=C1OC HMDB0032605 [0,2,0,0,0,0|0,0,0]=2 85 B12R1.261 OC(=O)C1=CC=CN=C1C(O)=O HMDB0000232 [0,2,0,0,0,0|1,0,0]=3 86 B12R1.283 OC(=O)C1=CC=CC=C1NC=O HMDB0004089 [0,2,0,0,0,0|0,0,1]=3 87 B12R1.894 NC1=CC=C(O)C(C(O)=O)=C1N HMDB0013159 [0,2,0,0,0,0|0,0,0]=2 88 B12R1.1000 CC(=O)C1=C(O)C=C(O)C=C1O HMDB0029644 [0,2,0,0,0,0|1,0,0]=3 89 B12R1.1000 OC(=O)C1=C(O)C=C(O)C=C1O HMDB0029649 [0,2,0,0,0,0|0,0,0]=2 90 B12R1.308 CCOC(=O)C1=C(O)C=CC=C1 HMDB0029817 [0,2,0,0,0,0|0,0,0]=2 91 B12R1.308 NCCC(=O)C1=C(N)C=CC=C1 HMDB0012246 [0,2,0,0,0,0|2,0,0]=4 92 B10R1.16 CC1=CC=C(O1)/C=C/C=O HMDB0032400 [0,0,1,1,0,0|1,0,1]=4 93 B10R1.18 OC(=O)CC1=CC=CC=C1 HMDB0000209 [0,0,1,1,0,0|1,0,1]=4 94 B10R1.66 OC(=O)/C=C/C1=CNC=N1 HMDB0000301 [0,0,1,1,0,0|2,0,0]=4 95 B10R2.7 C1=CC=C2C(OCC2)=C1 HMDB0013815 [1,0,0,1,0,0|1,0,1]=4 96 B10R2.7 N1C=CC2=C1C=CC=C2 HMDB0000738 [1,0,0,1,0,0|2,0,0]=4 97 B12R2.24 OC1=CC2=CC=CC=C2C=C1 HMDB0012322 [0,0,0,1,0,1|2,0,0]=4 98 B12R2.1081 OC1=C2C=CC=CC2=CC=C1 HMDB0012138 [0,1,0,1,0,0|2,0,0]=4 99 B12R2.196 OC1=CC=CC2=C1COC2=O HMDB0032598 [0,1,0,1,0,0|1,0,0]=3 100 B12R2.1 O=CC1=CNC2=C1C=CC=C2 HMDB0029737 [0,1,0,1,0,0|2,0,0]=4 101 B8R1.7 OC(=O)C1=CC=CN1 HMDB0004230 [1,0,0,0,1,0|1,0,0]=3 102 B8R1.7 OC(=O)C1=CC=CO1 HMDB0000617 [1,0,0,0,1,0|1,0,0]=3 103 B8R1.7 OC(=O)C1=COC=C1 HMDB0000444 [1,0,0,0,1,0|1,0,0]=3 104 B12R1.125 OC(=O)/C=C/C1=CC=CC=C1O HMDB0002641 [0,0,0,0,0,2|0,0,0]=2