0 B9R1.12 CCCCC1=CC=CO1 HMDB0040272 [0,0,0,0,0,0|1,0,0]=1 1 B9R1.12 CCCCC1=CN=CO1 HMDB0038289 [0,0,0,0,0,0|2,0,0]=2 2 B9R1.12 CCCCC1=COC=N1 HMDB0038288 [0,0,0,0,0,0|3,0,0]=3 3 B9R1.12 CCOCC1=CC=CO1 HMDB0040445 [0,0,0,0,0,0|0,0,0]=0 4 B9R1.12 CCSCC1=CC=CO1 HMDB0039875 [0,0,0,0,0,0|0,1,0]=1 5 B9R1.12 CSSCC1=CC=CO1 HMDB0036807 [0,0,0,0,0,0|1,1,0]=2 6 B9R1.12 O=C/C=C\C1=CC=CO1 HMDB0032918 [0,0,0,0,0,0|2,0,2]=4 7 B9R1.12 O=CSCC1=CC=CO1 HMDB0037731 [0,0,0,0,0,0|1,1,1]=3 8 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [1,0,0,0,0,0|0,0,0]=1 9 B8R1.8 CCCC1=CC=CS1 HMDB0033160 [1,0,0,0,0,0|0,1,0]=2 10 B8R1.8 CCOC1=NC=CS1 HMDB0041282 [1,0,0,0,0,0|1,1,0]=3 11 B8R1.8 COCC1=CC=CO1 HMDB0034247 [1,0,0,0,0,0|0,0,0]=1 12 B8R1.8 CSCC1=CC=CO1 HMDB0032916 [1,0,0,0,0,0|0,1,0]=2 13 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [1,0,0,0,0,0|2,1,0]=4 14 B10R1.11 CCCC(=O)C1=CC=CO1 HMDB0039802 [0,1,0,0,0,0|1,0,1]=3 15 B10R1.11 CCCC(=O)C1=CC=CS1 HMDB0032935 [0,1,0,0,0,0|1,1,1]=4 16 B10R1.16 CCCCC1=COC(C)=N1 HMDB0037855 [0,1,0,0,0,0|3,0,0]=4 17 B10R1.16 CCCCC1=CSC(C)=N1 HMDB0040103 [0,1,0,0,0,0|3,0,0]=4 18 B10R1.16 CCCCC1=NC(C)=CS1 HMDB0040102 [0,1,0,0,0,0|2,1,0]=4 19 B10R1.21 CCC/C=C/C1=CC=CO1 HMDB0039782 [0,1,0,0,0,0|1,0,1]=3 20 B10R1.21 CCCCCC1=CC=CO1 HMDB0013824 [0,1,0,0,0,0|1,0,0]=2 21 B10R1.21 CCCCCC1=CC=CO1 HMDB0031084 [0,1,0,0,0,0|1,0,0]=2 22 B10R1.21 CCCCCC1=CC=CS1 HMDB0040240 [0,1,0,0,0,0|1,1,0]=3 23 B10R1.21 CCCCCC1=CN=CO1 HMDB0038792 [0,1,0,0,0,0|2,0,0]=3 24 B10R1.21 CCCCCC1=NC=CO1 HMDB0037818 [0,1,0,0,0,0|2,0,0]=3 25 B10R1.21 CCCCCC1=NC=CS1 HMDB0040035 [0,1,0,0,0,0|2,1,0]=4 26 B10R1.29 CCCCC1=C(C)SC=N1 HMDB0040063 [0,1,0,0,0,0|3,0,0]=4 27 B10R1.66 CC(=O)/C=C\C1=CC=CO1 HMDB0033128 [0,1,0,0,0,0|1,0,2]=4 28 B10R1.66 CC(=O)CCC1=CC=CO1 HMDB0032290 [0,1,0,0,0,0|1,0,1]=3 29 B10R1.66 CC(=O)OCC1=CC=CO1 HMDB0034246 [0,1,0,0,0,0|0,0,1]=2 30 B10R1.66 CC(=O)SCC1=CC=CO1 HMDB0035088 [0,1,0,0,0,0|0,1,1]=3 31 B10R1.66 CC(C)SCC1=CC=CO1 HMDB0036181 [0,1,0,0,0,0|0,1,0]=2 32 B8R0.1 CCCCC(=O)/C=C\C HMDB0031301 [0,0,1,0,0,0|1,0,2]=4 33 B8R0.1 CCCCC(O)/C=C/C HMDB0031300 [0,0,1,0,0,0|1,0,2]=4 34 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [0,0,1,0,0,0|1,0,2]=4 35 B8R0.4 CCC/C=C/C=C\CO HMDB0040151 [0,0,1,0,0,0|1,0,2]=4 36 B8R0.4 CCCC/C=C/CCO HMDB0035768 [0,0,1,0,0,0|1,0,2]=4 37 B8R0.4 CCCC/C=C\CCO HMDB0035231 [0,0,1,0,0,0|1,0,2]=4 38 B8R0.4 CCCCC/C=C\C=O HMDB0030961 [0,0,1,0,0,0|1,0,2]=4 39 B8R0.4 CCCCC/C=C\CO HMDB0031296 [0,0,1,0,0,0|1,0,2]=4 40 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [0,0,0,0,0,1|2,0,0]=3 41 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [0,0,0,0,0,1|1,0,0]=2 42 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [0,0,0,0,0,1|3,0,0]=4 43 B10R1.17 CSSCC1=CC=CC=C1 HMDB0040590 [0,0,0,0,0,1|2,1,0]=4 44 B10R1.17 O=COCC1=CC=CC=C1 HMDB0041485 [0,0,0,0,0,1|2,0,1]=4 45 B10R1.17 OCCCC1=CC=CC=C1 HMDB0033962 [0,0,0,0,0,1|3,0,0]=4 46 B7R0.1 CC/C=C/C=C/CO HMDB0032301 [1,0,1,0,0,0|0,0,2]=4 47 B7R0.1 CCCC/C=C/C=C HMDB0040966 [1,0,1,0,0,0|1,0,0]=3 48 B7R0.1 CCCC/C=C/C=O HMDB0033827 [1,0,1,0,0,0|0,0,2]=4 49 B7R0.7 CCCC(=O)/C=C/C HMDB0031488 [1,0,1,0,0,0|0,0,2]=4 50 B7R0.7 CCOC(=O)/C=C\C HMDB0039581 [1,0,1,0,0,0|0,0,2]=4 51 B7R1.1 CCC1=CC=CO1 HMDB0040587 [2,0,0,0,0,0|0,0,0]=2 52 B7R1.1 CCC1=CC=CS1 HMDB0035384 [2,0,0,0,0,0|0,1,0]=3 53 B7R1.1 CCC1=COC=C1 HMDB0040588 [2,0,0,0,0,0|2,0,0]=4 54 B7R1.1 CCC1=CSC=C1 HMDB0035385 [2,0,0,0,0,0|2,0,0]=4 55 B7R1.1 CCC1=NC=CS1 HMDB0040036 [2,0,0,0,0,0|1,1,0]=4 56 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [2,0,0,0,0,0|0,0,2]=4 57 B7R1.1 OCC1=CC=CO1 HMDB0013742 [2,0,0,0,0,0|0,0,0]=2 58 B7R1.1 OCC1=CC=CS1 HMDB0032993 [2,0,0,0,0,0|0,1,0]=3 59 B7R1.1 OCC1=CSC=C1 HMDB0041504 [2,0,0,0,0,0|2,0,0]=4 60 B7R1.1 SCC1=CC=CO1 HMDB0032915 [2,0,0,0,0,0|0,1,0]=3 61 B7R1.1 SCC1=CC=CS1 HMDB0031853 [2,0,0,0,0,0|0,2,0]=4 62 B9R0.18 CCCCC(=O)OCC=C HMDB0032164 [0,1,1,0,0,0|2,0,0]=4 63 B9R0.2 C/C=C/C=C/COC(C)=O HMDB0032311 [0,1,1,0,0,0|1,0,1]=4 64 B9R0.2 CCCCC/C=C/C(O)=O HMDB0001568 [0,1,1,0,0,0|1,0,1]=4 65 B9R0.2 CCCCC/C=C\C(O)=O HMDB0000392 [0,1,1,0,0,0|1,0,1]=4 66 B9R0.45 CCCC/C=C/C=C/CO HMDB0034845 [0,1,1,0,0,0|1,0,0]=3 67 B9R0.45 CCCC/C=C/C=C\C=O HMDB0031685 [0,1,1,0,0,0|1,0,1]=4 68 B9R0.45 CCCC/C=C\C=C/CO HMDB0038400 [0,1,1,0,0,0|1,0,0]=3 69 B9R1.7 CCCC1=CN=C(C)O1 HMDB0037860 [1,1,0,0,0,0|1,0,0]=3 70 B9R1.7 CCCC1=COC(C)=N1 HMDB0037853 [1,1,0,0,0,0|2,0,0]=4 71 B9R1.7 CCCC1=NC(C)=CO1 HMDB0037854 [1,1,0,0,0,0|1,0,0]=3 72 B9R1.7 CCCC1=NC=C(C)O1 HMDB0037861 [1,1,0,0,0,0|1,0,0]=3 73 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [1,1,0,0,0,0|1,0,1]=4 74 B9R1.11 CCC(=O)C1=CC=CO1 HMDB0040280 [1,1,0,0,0,0|0,0,1]=3 75 B9R1.11 CCC(=O)C1=CC=CS1 HMDB0033159 [1,1,0,0,0,0|0,1,1]=4 76 B9R1.11 CCC(C)C1=NC=CS1 HMDB0037140 [1,1,0,0,0,0|1,1,0]=4 77 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [1,1,0,0,0,0|0,0,1]=3 78 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [1,1,0,0,0,0|0,1,1]=4 79 B9R1.11 CSC(=O)C1=CC=CO1 HMDB0037762 [1,1,0,0,0,0|0,1,1]=4 80 B9R1.13 CC(=O)CC1=CC=CO1 HMDB0032917 [1,1,0,0,0,0|0,0,1]=3 81 B9R1.13 CC(C)CC1=NC=CS1 HMDB0031862 [1,1,0,0,0,0|1,1,0]=4 82 B11R1.1 CCOCC1=CC=C(O)C=C1 HMDB0039956 [0,1,0,0,0,1|1,0,0]=3 83 B11R1.16 CCOC(=O)C1=CC=CC=C1 HMDB0033967 [0,1,0,0,0,1|1,0,1]=4 84 B11R1.17 CCOCC1=CC=CC=C1O HMDB0040449 [0,1,0,0,0,1|1,0,0]=3 85 B11R1.28 CCCCCC1=CN=CC=C1 HMDB0034886 [0,1,0,0,0,1|2,0,0]=4 86 B11R1.28 CCCCCC1=NC=CC=C1 HMDB0034893 [0,1,0,0,0,1|2,0,0]=4 87 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,1,0,0,0,1|1,0,1]=4 88 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,1,0,0,0,1|2,0,0]=4 89 B11R1.29 C=CCOC(=O)C1=CC=CO1 HMDB0036907 [0,2,0,0,0,0|0,0,2]=4 90 B11R1.29 CCCCC(=O)C1=CC=CO1 HMDB0039801 [0,2,0,0,0,0|1,0,0]=3 91 B11R1.29 CCCOC(=O)C1=CC=CO1 HMDB0037724 [0,2,0,0,0,0|0,0,1]=3 92 B11R1.31 CCC(=O)C(=O)C1=CC=CO1 HMDB0032919 [0,2,0,0,0,0|1,0,1]=4 93 B11R1.27 CCCCCC1=NC(C)=CO1 HMDB0037857 [0,2,0,0,0,0|2,0,0]=4 94 B11R1.27 CCCCCC1OC(=O)C=C1 HMDB0032442 [0,2,0,0,0,0|1,0,1]=4 95 B11R1.214 CCCCC1=CN=C(CC)O1 HMDB0037862 [0,2,0,0,0,0|2,0,0]=4 96 B11R1.230 CCCCC1=C(C)N=C(C)O1 HMDB0037882 [0,2,0,0,0,0|2,0,0]=4 97 B11R1.231 CCCCC1=NC(C)=C(C)O1 HMDB0037875 [0,2,0,0,0,0|2,0,0]=4 98 B11R1.4 CCCCCCC1=CC=CO1 HMDB0039816 [0,2,0,0,0,0|1,0,0]=3 99 B11R1.4 CCCCCCC1=CC=CS1 HMDB0032329 [0,2,0,0,0,0|1,1,0]=4 100 B11R1.4 CCCSSCC1=CC=CO1 HMDB0032289 [0,2,0,0,0,0|0,1,0]=3 101 B11R1.25 CCC(=O)OCC1=CC=CO1 HMDB0037728 [0,2,0,0,0,0|0,0,0]=2 102 B11R1.25 CCC(=O)SCC1=CC=CO1 HMDB0037732 [0,2,0,0,0,0|0,1,0]=3 103 B11R1.84 CC/C(C=O)=C\C1=CC=CO1 HMDB0038355 [0,2,0,0,0,0|1,0,1]=4 104 B11R2.1 CC1CCC2=C1N=CC=N2 HMDB0037149 [0,0,0,1,0,1|2,0,0]=4 105 B11R2.20 C1CCC2=C(C1)N=CC=N2 HMDB0033154 [0,0,0,1,0,1|2,0,0]=4 106 B11R2.2 C1CN=C(C1)C2=CC=CO2 HMDB0040013 [0,1,0,1,0,0|1,0,1]=4 107 B11R2.2 C1CNC(C1)C2=CC=CO2 HMDB0040059 [0,1,0,1,0,0|1,0,0]=3