0 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [0,0,0,0,0,0|2,1,0]=3 1 B8R1.8 CCCC1=CC=CS1 HMDB0033160 [0,0,0,0,0,0|2,0,0]=2 2 B8R1.8 CCOC1=NC=CS1 HMDB0041282 [0,0,0,0,0,0|0,0,0]=0 3 B8R1.8 COCC1=CC=CO1 HMDB0034247 [0,0,0,0,0,0|3,1,0]=4 4 B8R1.8 CSCC1=CC=CO1 HMDB0032916 [0,0,0,0,0,0|3,1,0]=4 5 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [1,0,0,0,0,0|1,0,2]=4 6 B7R1.1 CCC1=CC=CO1 HMDB0040587 [1,0,0,0,0,0|1,1,0]=3 7 B7R1.1 CCC1=CC=CS1 HMDB0035384 [1,0,0,0,0,0|1,0,0]=2 8 B7R1.1 CCC1=COC=C1 HMDB0040588 [1,0,0,0,0,0|3,0,0]=4 9 B7R1.1 CCC1=CSC=C1 HMDB0035385 [1,0,0,0,0,0|3,0,0]=4 10 B7R1.1 CCC1=NC=CS1 HMDB0040036 [1,0,0,0,0,0|0,0,0]=1 11 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [1,0,0,0,0,0|2,0,1]=4 12 B7R1.1 OCC1=CC=CO1 HMDB0013742 [1,0,0,0,0,0|2,1,0]=4 13 B7R1.1 OCC1=CC=CS1 HMDB0032993 [1,0,0,0,0,0|2,0,0]=3 14 B7R1.1 SCC1=CC=CO1 HMDB0032915 [1,0,0,0,0,0|2,1,0]=4 15 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,0,0,0,0,0|2,0,0]=3 16 B9R1.7 CCCC1=COC(C)=N1 HMDB0037853 [0,1,0,0,0,0|3,0,0]=4 17 B9R1.7 CCCC1=NC(C)=CO1 HMDB0037854 [0,1,0,0,0,0|1,1,0]=3 18 B9R1.7 CCCC1=NC=C(C)O1 HMDB0037861 [0,1,0,0,0,0|1,1,0]=3 19 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,1,0,0,0,0|2,0,1]=4 20 B9R1.11 CCC(=O)C1=CC=CO1 HMDB0040280 [0,1,0,0,0,0|2,1,0]=4 21 B9R1.11 CCC(=O)C1=CC=CS1 HMDB0033159 [0,1,0,0,0,0|2,0,0]=3 22 B9R1.11 CCC(=O)C1=NC=CS1 HMDB0037168 [0,1,0,0,0,0|1,0,0]=2 23 B9R1.11 CCC(=O)C1=NCCS1 HMDB0032493 [0,1,0,0,0,0|1,0,2]=4 24 B9R1.11 CCC(C)C1=NC=CS1 HMDB0037140 [0,1,0,0,0,0|1,0,0]=2 25 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,1,0,0,0,0|3,0,0]=4 26 B9R1.12 CCCCC1=CC=CO1 HMDB0040272 [0,1,0,0,0,0|2,1,0]=4 27 B9R1.12 CCCCC1=COC=N1 HMDB0038288 [0,1,0,0,0,0|3,0,0]=4 28 B9R1.12 CCOCC1=CC=CO1 HMDB0040445 [0,1,0,0,0,0|1,1,0]=3 29 B9R1.12 CCSCC1=CC=CO1 HMDB0039875 [0,1,0,0,0,0|1,2,0]=4 30 B9R1.13 CC(C)CC1=NC=CS1 HMDB0031862 [0,1,0,0,0,0|1,0,0]=2 31 B7R0.1 CCCSS/C=C\C HMDB0041392 [0,0,1,0,0,0|3,0,0]=4 32 B7R0.7 CCOC(=O)/C=C\C HMDB0039581 [0,0,1,0,0,0|1,1,1]=4 33 B9R1.8 C/C=C/C1=CN=CC=N1 HMDB0040124 [0,0,0,0,0,1|2,0,1]=4 34 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [0,0,0,0,0,1|2,0,0]=3 35 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [0,0,0,0,0,1|2,0,0]=3 36 B9R1.8 SCCC1=CN=CC=N1 HMDB0037169 [0,0,0,0,0,1|3,0,0]=4 37 B6R0.6 C/C=C/S/C=C/C HMDB0040234 [1,0,1,0,0,0|1,0,1]=4 38 B6R0.6 CCC/C=C\C=O HMDB0040264 [1,0,1,0,0,0|1,1,0]=4 39 B6R0.6 CCCC=CC=O HMDB0031496 [1,0,1,0,0,0|1,1,0]=4 40 B6R0.6 CCCS/C=C/C HMDB0040244 [1,0,1,0,0,0|1,0,1]=4 41 B6R0.1 CCOC(=O)C=C HMDB0033978 [1,0,1,0,0,0|0,1,0]=3 42 B6R1.2 CC1=CC=CN1 HMDB0033114 [2,0,0,0,0,0|1,0,1]=4 43 B6R1.2 CC1=CC=CS1 HMDB0033118 [2,0,0,0,0,0|1,0,0]=3 44 B6R1.2 CC1=CN=CS1 HMDB0033117 [2,0,0,0,0,0|2,0,0]=4 45 B6R1.2 CC1=CSC=N1 HMDB0033116 [2,0,0,0,0,0|2,0,0]=4 46 B6R1.2 CC1=NCCS1 HMDB0029555 [2,0,0,0,0,0|0,0,2]=4 47 B6R1.2 CC1CC=CS1 HMDB0033564 [2,0,0,0,0,0|1,0,1]=4 48 B6R1.2 SC1=CC=CS1 HMDB0029720 [2,0,0,0,0,0|1,1,0]=4 49 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [1,1,0,0,0,0|1,1,0]=4 50 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [1,1,0,0,0,0|1,0,0]=3 51 B8R1.1 CCC1=CN=C(C)S1 HMDB0040096 [1,1,0,0,0,0|2,0,0]=4 52 B8R1.1 CCC1=COC(C)=N1 HMDB0037838 [1,1,0,0,0,0|2,0,0]=4 53 B8R1.1 CCC1=CSC(C)=N1 HMDB0029731 [1,1,0,0,0,0|2,0,0]=4 54 B8R1.1 CCC1=NC(C)=CO1 HMDB0037837 [1,1,0,0,0,0|0,1,0]=3 55 B8R1.1 CCC1=NC(C)=CS1 HMDB0029730 [1,1,0,0,0,0|0,0,0]=2 56 B8R1.1 CCC1=NC=C(C)O1 HMDB0037858 [1,1,0,0,0,0|0,1,0]=3 57 B8R1.1 COC1=CN=C(C)S1 HMDB0037178 [1,1,0,0,0,0|2,0,0]=4 58 B8R1.1 CSC1=CC=C(C)S1 HMDB0040259 [1,1,0,0,0,0|1,1,0]=4 59 B8R1.7 CC(=O)C1=CC=CS1 HMDB0033133 [1,1,0,0,0,0|1,0,1]=4 60 B8R1.7 CC(=O)C1=NC=CO1 HMDB0038175 [1,1,0,0,0,0|0,1,1]=4 61 B8R1.7 CC(=O)C1=NC=CS1 HMDB0032964 [1,1,0,0,0,0|0,0,1]=3 62 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [1,1,0,0,0,0|1,1,0]=4 63 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [1,1,0,0,0,0|1,1,0]=4 64 B8R1.11 CCC1=C(C)N=CS1 HMDB0029732 [1,1,0,0,0,0|2,0,0]=4 65 B8R1.11 CCC1=C(C)SC=N1 HMDB0040062 [1,1,0,0,0,0|2,0,0]=4 66 B10R1.1 CCCC1=NC=C(C)N=C1 HMDB0040000 [0,1,0,0,0,1|2,0,0]=4 67 B10R1.1 CCOC1=CC=C(O)C=C1 HMDB0032036 [0,1,0,0,0,1|2,0,0]=4 68 B10R1.1 CCOC1=NC=C(C)N=C1 HMDB0040142 [0,1,0,0,0,1|1,0,0]=3 69 B10R1.4 CCCC1=C(C)N=CC=N1 HMDB0041252 [0,1,0,0,0,1|2,0,0]=4 70 B10R1.4 CCOC1=C(C)N=CC=N1 HMDB0031850 [0,1,0,0,0,1|1,0,0]=3 71 B10R1.10 CCOC1=CN=CC(C)=N1 HMDB0040144 [0,1,0,0,0,1|1,0,0]=3 72 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [0,1,0,0,0,1|2,0,0]=4 73 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [0,1,0,0,0,1|2,0,0]=4 74 B10R1.17 OCCOC1=CC=CC=C1 HMDB0041607 [0,1,0,0,0,1|2,0,0]=4 75 B10R1.18 CC(C)CC1=CC=CC=N1 HMDB0037291 [0,1,0,0,0,1|2,0,0]=4 76 B10R1.18 CC(C)CC1=CN=CC=C1 HMDB0037287 [0,1,0,0,0,1|2,0,0]=4 77 B10R1.14 CCC(=O)C1=CC=C(C)S1 HMDB0040231 [0,2,0,0,0,0|2,0,0]=4 78 B10R1.16 CCCCC1=NC(C)=CS1 HMDB0040102 [0,2,0,0,0,0|1,0,0]=3 79 B10R1.96 CCCC1=NC(CC)=CS1 HMDB0040105 [0,2,0,0,0,0|1,0,0]=3 80 B10R1.131 CCCC1=NC(C)=C(C)O1 HMDB0037869 [0,2,0,0,0,0|1,1,0]=4 81 B10R1.131 CCCC1=NC(C)=C(C)S1 HMDB0040073 [0,2,0,0,0,0|1,0,0]=3 82 B10R1.11 CCCC(=O)C1=CC=CS1 HMDB0032935 [0,2,0,0,0,0|2,0,0]=4 83 B10R1.21 CCCCCC1=CC=CS1 HMDB0040240 [0,2,0,0,0,0|2,0,0]=4 84 B10R1.21 CCCCCC1=NC=CO1 HMDB0037818 [0,2,0,0,0,0|1,1,0]=4 85 B10R1.21 CCCCCC1=NC=CS1 HMDB0040035 [0,2,0,0,0,0|1,0,0]=3 86 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [0,0,1,1,0,0|2,0,0]=4 87 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [0,0,1,1,0,0|2,0,0]=4