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=CC=NC=C1C HMDB0040224 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [0,0,0,0,0,0|4,0,0]=4 4 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [0,0,0,0,0,0|3,0,1]=4 5 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [0,0,0,0,0,0|2,0,1]=3 6 B10R1.61 NC(=O)C1=CC=CC=C1N HMDB0033947 [0,0,0,0,0,0|1,0,0]=1 7 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [1,0,0,0,0,0|1,0,0]=2 8 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [1,0,0,0,0,0|2,0,0]=3 9 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [1,0,0,0,0,0|2,0,0]=3 10 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [1,0,0,0,0,0|3,0,0]=4 11 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [1,0,0,0,0,0|2,0,1]=4 12 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,0,0,0,0,0|1,0,2]=4 13 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,0,0,0,0,0|1,1,1]=4 14 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [1,0,0,0,0,0|1,0,0]=2 15 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [1,0,0,0,0,0|2,0,0]=3 16 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [1,0,0,0,0,0|1,0,0]=2 17 B9R1.15 CCC1=CC=CC=C1S HMDB0041361 [1,0,0,0,0,0|1,1,1]=4 18 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [1,0,0,0,0,0|3,0,0]=4 19 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [1,0,0,0,0,0|2,1,0]=4 20 B9R1.15 CSC1=CC=CC=C1O HMDB0041281 [1,0,0,0,0,0|2,0,0]=3 21 B9R1.15 OC1=C(COC=C1)C=O HMDB0031256 [1,0,0,0,0,0|1,0,1]=3 22 B9R1.15 OC1=CC=CC=C1C=O HMDB0034170 [1,0,0,0,0,0|0,0,0]=1 23 B11R1.53 CNC1=CC=CC=C1C(O)=O HMDB0032609 [0,1,0,0,0,0|2,0,0]=3 24 B11R1.53 COC1=CC=CC=C1C(C)=O HMDB0032569 [0,1,0,0,0,0|1,0,0]=2 25 B11R1.53 COC1=CC=CC=C1C(O)=O HMDB0032604 [0,1,0,0,0,0|1,0,0]=2 26 B11R1.53 OCC1=CC=CC=C1C(O)=O HMDB0032594 [0,1,0,0,0,0|1,0,0]=2 27 B11R1.156 CC(=O)C1=C(O)C=CC=C1O HMDB0029660 [0,1,0,0,0,0|1,0,0]=2 28 B11R1.159 CC(=O)C1=C(O)C(O)=CC=C1 HMDB0029658 [0,1,0,0,0,0|1,0,0]=2 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|1,0,0]=2 32 B11R1.167 CC(=O)C1=C(O)C=CC(C)=C1 HMDB0032592 [0,1,0,0,0,0|1,0,0]=2 33 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 HMDB0032629 [0,1,0,0,0,0|1,0,0]=2 34 B11R1.167 CC(C)C1=C(O)C=CC(O)=C1 HMDB0032132 [0,1,0,0,0,0|2,0,1]=4 35 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [0,1,0,0,0,0|2,0,0]=3 36 B11R1.222 COC(=O)C1=CC=CC=C1O HMDB0034172 [0,1,0,0,0,0|1,0,0]=2 37 B11R2.1 O=C1NSC2=CC=CC=C12 HMDB0034413 [0,0,0,1,0,0|0,1,0]=2 38 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [0,0,0,1,0,0|2,0,0]=3 39 B9R1.41 CC(=O)C1=C(C)C=CO1 HMDB0034877 [0,0,0,0,1,0|3,0,0]=4 40 B9R1.41 CC(=O)C1=C(C)C=CS1 HMDB0041502 [0,0,0,0,1,0|3,0,0]=4 41 B9R1.41 CN1C=CC=C1C(C)=O HMDB0040360 [0,0,0,0,1,0|3,0,0]=4 42 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,0,0,0,0,1|2,0,0]=3 43 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [2,0,0,0,0,0|1,0,0]=3 44 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [2,0,0,0,0,0|1,0,0]=3 45 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [2,0,0,0,0,0|2,0,0]=4 46 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [2,0,0,0,0,0|2,0,0]=4 47 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [2,0,0,0,0,0|0,0,1]=3 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 OC1=CC=CC=C1Br HMDB0032059 [2,0,0,0,0,0|1,0,0]=3 51 B8R1.5 OC1=CC=COC1=O HMDB0032994 [2,0,0,0,0,0|1,0,0]=3 52 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [1,1,0,0,0,0|2,0,0]=4 53 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [1,1,0,0,0,0|1,0,0]=3 54 B10R1.13 CC(=O)C1=NC=C(C)C=C1 HMDB0040222 [1,1,0,0,0,0|2,0,0]=4 55 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [1,1,0,0,0,0|1,0,0]=3 56 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [1,1,0,0,0,0|1,0,1]=4 57 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [1,1,0,0,0,0|1,0,0]=3 58 B10R1.15 COC(=O)C1=CC=CC=C1 HMDB0033968 [1,1,0,0,0,0|1,0,0]=3 59 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [1,1,0,0,0,0|2,0,0]=4 60 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [1,1,0,0,0,0|1,0,0]=3 61 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [1,1,0,0,0,0|0,0,0]=2 62 B10R1.113 CC(=O)C1=CC=CC(C)=N1 HMDB0037072 [1,1,0,0,0,0|2,0,0]=4 63 B10R1.113 CC(=O)C1=CC=NC(C)=C1 HMDB0040223 [1,1,0,0,0,0|2,0,0]=4 64 B10R1.113 CC(=O)C1=NC=CC(C)=C1 HMDB0037071 [1,1,0,0,0,0|2,0,0]=4 65 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [1,1,0,0,0,0|2,0,0]=4 66 B10R1.2 CCC1=C(O)C(O)=CC=C1 HMDB0040177 [1,1,0,0,0,0|1,0,1]=4 67 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [1,1,0,0,0,0|1,0,1]=4 68 B10R1.20 COC1=CC=CC=C1C=C HMDB0036441 [1,1,0,0,0,0|1,0,0]=3 69 B10R1.20 COC1=CC=CC=C1C=O HMDB0033766 [1,1,0,0,0,0|0,0,0]=2 70 B10R1.20 COC1=CC=CC=C1OC HMDB0032139 [1,1,0,0,0,0|2,0,0]=4 71 B10R1.25 CC1=CC(C)=C(C=O)C=C1 HMDB0032142 [1,1,0,0,0,0|1,0,0]=3 72 B10R1.25 CC1=CC(O)=C(C=O)C=C1 HMDB0032603 [1,1,0,0,0,0|0,0,0]=2 73 B10R1.25 CCC1=C(O)C=C(C)C=C1 HMDB0038987 [1,1,0,0,0,0|1,0,1]=4 74 B10R1.30 CCC1=C(O)C=CC(C)=C1 HMDB0038988 [1,1,0,0,0,0|1,0,1]=4 75 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [1,1,0,0,0,0|2,0,0]=4 76 B10R1.59 CC(=O)C1=C(O)C=C(C)S1 HMDB0032334 [0,1,0,0,1,0|2,0,0]=4 77 B12R1.75 COC1=CC=CC=C1OC(C)=O HMDB0032030 [0,1,0,0,0,1|1,0,0]=3 78 B12R1.124 C/C(N)=C(/N)C1=CC=CC=C1O HMDB0034900 [0,1,0,0,0,1|1,0,0]=3 79 B12R1.77 CNC1=CC=CC=C1C(=O)OC HMDB0034169 [0,2,0,0,0,0|2,0,0]=4 80 B12R1.77 COC(=O)C1=CC=CC=C1OC HMDB0032605 [0,2,0,0,0,0|1,0,0]=3 81 B12R1.1000 CC(=O)C1=C(O)C=C(C)OC1=O HMDB0033129 [0,2,0,0,0,0|2,0,0]=4 82 B12R1.1000 CC(=O)C1=C(O)C=C(O)C=C1O HMDB0029644 [0,2,0,0,0,0|1,0,0]=3 83 B12R1.1000 OC(=O)C1=C(O)C=C(O)C=C1O HMDB0029649 [0,2,0,0,0,0|1,0,0]=3 84 B12R1.308 CCOC(=O)C1=C(O)C=CC=C1 HMDB0029817 [0,2,0,0,0,0|1,0,0]=3 85 B12R1.308 CCOC(=O)C1=CC=CC=C1N HMDB0033589 [0,2,0,0,0,0|2,0,0]=4 86 B10R1.66 CC(=O)/C=C\C1=CC=CO1 HMDB0033128 [0,0,1,1,0,0|1,0,0]=3 87 B10R1.23 CC(=O)C(=O)C1=CC=CO1 HMDB0032920 [0,0,1,1,0,0|2,0,0]=4 88 B10R2.7 O1C=CC2=C1C=CC=C2 HMDB0032929 [1,0,0,1,0,0|1,0,0]=3 89 B12R2.24 NC1=NC2=C(C=CC=C2)C=C1 HMDB0034175 [0,0,0,1,0,1|2,0,0]=4 90 B12R2.24 O=C1CCC2=CC=CC=C2O1 HMDB0036626 [0,0,0,1,0,1|2,0,0]=4 91 B12R2.24 O=C1COC2=CC=CC=C2O1 HMDB0040528 [0,0,0,1,0,1|1,0,0]=3 92 B12R2.202 CC1=CC2=C(C)C=CC=C2N1 HMDB0032967 [0,0,0,1,0,1|2,0,0]=4 93 B12R2.1081 O=C1C=COC2=CC=CC=C12 HMDB0032938 [0,1,0,1,0,0|1,0,0]=3 94 B12R2.196 OC1=CC=CC2=C1COC2=O HMDB0032598 [0,1,0,1,0,0|2,0,0]=4 95 B12R2.1 NCC1=CNC2=CC=CC=C12 HMDB0029740 [0,1,0,1,0,0|2,0,0]=4 96 B12R2.1 O=CC1=CNC2=C1C=CC=C2 HMDB0029737 [0,1,0,1,0,0|2,0,0]=4 97 B12R2.18 CC1=C(C)C2=CC=CC=C2O1 HMDB0033176 [0,1,0,1,0,0|2,0,0]=4 98 B8R1.7 CC(=O)C1=CC=CN1 HMDB0035882 [1,0,0,0,1,0|2,0,0]=4 99 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [1,0,0,0,1,0|2,0,0]=4 100 B8R1.7 CC(=O)C1=CC=CS1 HMDB0033133 [1,0,0,0,1,0|2,0,0]=4 101 B8R1.7 CC(=O)C1=CSC=C1 HMDB0033134 [1,0,0,0,1,0|2,0,0]=4 102 B8R1.11 CN1C=CC=C1C=O HMDB0040582 [1,0,0,0,1,0|2,0,0]=4 103 B12R1.125 CC(=O)OCC1=CC=CC=C1C HMDB0041472 [0,0,0,0,0,2|2,0,0]=4 104 B12R1.125 OC(=O)/C=C\C1=CC=CC=C1O HMDB0041592 [0,0,0,0,0,2|1,0,0]=3 105 B12R1.125 OC(=O)CCC1=CC=CC=C1O HMDB0033752 [0,0,0,0,0,2|1,0,0]=3