0 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [0,0,0,0,0,0|1,1,0]=2 1 B7R1.4 CC1=C(C)N=CO1 HMDB0032970 [0,0,0,0,0,0|2,0,0]=2 2 B7R1.4 CC1=C(C)N=CS1 HMDB0032976 [0,0,0,0,0,0|2,1,0]=3 3 B7R1.4 CC1=C(S)C=CO1 HMDB0036611 [0,0,0,0,0,0|0,0,0]=0 4 B7R1.4 CC1=C(S)C=CS1 HMDB0039787 [0,0,0,0,0,0|0,1,0]=1 5 B7R1.4 CC1=C(S)CCO1 HMDB0040580 [0,0,0,0,0,0|0,0,2]=2 6 B7R1.4 CC1=C(S)CCS1 HMDB0039792 [0,0,0,0,0,0|0,1,2]=3 7 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,0,0,0,0,0|1,1,2]=4 8 B7R1.4 CC1=CSC=C1C HMDB0032980 [0,0,0,0,0,0|3,0,0]=3 9 B7R1.4 CC1OCCC1=O HMDB0031178 [0,0,0,0,0,0|0,1,3]=4 10 B7R1.4 CC1OCCC1S HMDB0036138 [0,0,0,0,0,0|0,0,4]=4 11 B6R1.2 CC1=CC=CN1 HMDB0033114 [1,0,0,0,0,0|1,0,0]=2 12 B6R1.2 CC1=CC=CS1 HMDB0033118 [1,0,0,0,0,0|0,1,0]=2 13 B6R1.2 CC1=CCCS1 HMDB0033565 [1,0,0,0,0,0|0,1,2]=4 14 B6R1.2 CC1=CN=CS1 HMDB0033117 [1,0,0,0,0,0|1,1,0]=3 15 B6R1.2 CC1=COCC1 HMDB0040584 [1,0,0,0,0,0|1,0,2]=4 16 B6R1.2 CC1=CSC=C1 HMDB0033119 [1,0,0,0,0,0|1,1,0]=3 17 B6R1.2 CC1=CSC=N1 HMDB0033116 [1,0,0,0,0,0|2,0,0]=3 18 B6R1.2 CC1CC=CS1 HMDB0033564 [1,0,0,0,0,0|0,1,2]=4 19 B6R1.2 CC1CCC=C1 HMDB0031544 [1,0,0,0,0,0|1,0,2]=4 20 B6R1.2 CC1CNC=C1 HMDB0033529 [1,0,0,0,0,0|2,0,1]=4 21 B6R1.2 CC1COC=C1 HMDB0037788 [1,0,0,0,0,0|1,0,2]=4 22 B6R1.2 CN1C=CC=C1 HMDB0033113 [1,0,0,0,0,0|2,0,0]=3 23 B6R1.2 O=C1OCC=C1 HMDB0032330 [1,0,0,0,0,0|1,0,1]=3 24 B6R1.2 S=C1SSC=C1 HMDB0035702 [1,0,0,0,0,0|1,1,1]=4 25 B6R1.2 SC1=CC=CS1 HMDB0029720 [1,0,0,0,0,0|1,1,0]=3 26 B8R1.11 CC1=C(SC=N1)C=C HMDB0031858 [0,1,0,0,0,0|3,0,0]=4 27 B8R1.11 CCC1=C(C)N=CO1 HMDB0037863 [0,1,0,0,0,0|2,0,0]=3 28 B8R1.11 CCC1=C(C)N=CS1 HMDB0029732 [0,1,0,0,0,0|2,1,0]=4 29 B8R1.11 CCC1=C(C)SC=N1 HMDB0040062 [0,1,0,0,0,0|2,1,0]=4 30 B8R1.11 CN1C=CC=C1C=O HMDB0040582 [0,1,0,0,0,0|2,1,0]=4 31 B8R1.11 CSC1=C(C)OC=C1 HMDB0036610 [0,1,0,0,0,0|0,0,0]=1 32 B8R1.18 CC1=CC(C)=C(C)O1 HMDB0029721 [0,1,0,0,0,0|1,0,0]=2 33 B8R1.18 CC1=CC(S)=C(C)O1 HMDB0040197 [0,1,0,0,0,0|0,0,0]=1 34 B8R1.18 CC1=NC(C)=C(C)O1 HMDB0040148 [0,1,0,0,0,0|2,0,0]=3 35 B8R1.18 CC1=NC(C)=C(C)S1 HMDB0033155 [0,1,0,0,0,0|2,1,0]=4 36 B8R1.18 CC1OC(=O)C(C)=C1 HMDB0039778 [0,1,0,0,0,0|2,0,1]=4 37 B8R1.18 CC1OC(C)=CC1=O HMDB0032233 [0,1,0,0,0,0|0,1,1]=3 38 B8R1.50 CC1=C(O)C(=N)CC1 HMDB0039584 [0,1,0,0,0,0|1,1,1]=4 39 B8R1.50 CC1=C(O)C(=O)CO1 HMDB0031859 [0,1,0,0,0,0|0,1,1]=3 40 B8R1.50 CC1=C(O)C(=O)CS1 HMDB0033548 [0,1,0,0,0,0|0,2,1]=4 41 B8R1.50 CC1=C(S)C(=O)CS1 HMDB0039828 [0,1,0,0,0,0|0,1,1]=3 42 B8R1.50 CC1SC=C(O)C1S HMDB0039797 [0,1,0,0,0,0|0,1,2]=4 43 B8R1.50 CN1C(C)=CC=C1C HMDB0029722 [0,1,0,0,0,0|3,0,0]=4 44 B8R1.50 OC1=C(O)C(=O)C=C1 HMDB0039437 [0,1,0,0,0,0|2,1,0]=4 45 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,0,1,0,0,0|1,1,1]=4 46 B6R0.1 CCC(=O)/C=C/C HMDB0035239 [0,0,1,0,0,0|1,1,1]=4 47 B6R0.3 C/C=C(/C)C(O)=O HMDB0029608 [0,0,1,0,0,0|2,0,1]=4 48 B6R0.3 C/C=C(\C)C(O)=O HMDB0001470 [0,0,1,0,0,0|2,0,1]=4 49 B6R0.3 COC(=O)C(C)=C HMDB0032385 [0,0,1,0,0,0|2,0,1]=4 50 B6R0.6 C/C=C/C=C\C=O HMDB0034729 [0,0,1,0,0,0|1,1,0]=3 51 B6R0.6 C/C=C/S/C=C/C HMDB0040234 [0,0,1,0,0,0|3,0,0]=4 52 B6R0.6 CCC/C=C\C=O HMDB0040264 [0,0,1,0,0,0|1,1,1]=4 53 B6R0.6 CCCC=CC=O HMDB0031496 [0,0,1,0,0,0|1,1,1]=4 54 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [0,0,0,0,0,1|2,0,0]=3 55 B8R1.4 CC1=CC=CC(C)=N1 HMDB0032972 [0,0,0,0,0,1|2,0,0]=3 56 B8R1.4 CC1=CN=CC(C)=N1 HMDB0035248 [0,0,0,0,0,1|3,0,0]=4 57 B8R1.4 OC1=CC(O)=CC=C1 HMDB0032037 [0,0,0,0,0,1|2,1,0]=4 58 B8R1.5 CC1=C(C)N=CC=N1 HMDB0032971 [0,0,0,0,0,1|2,0,0]=3 59 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [0,0,0,0,0,1|1,0,0]=2 60 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [0,0,0,0,0,1|2,1,0]=4 61 B8R1.5 OC1=CC=COC1=O HMDB0032994 [0,0,0,0,0,1|1,1,0]=3 62 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,0,1,0,0,0|1,0,1]=4 63 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,0,1,0,0,0|1,0,1]=4 64 B5R0.1 CC(=O)CC=C HMDB0031606 [1,0,1,0,0,0|0,0,2]=4 65 B5R0.1 CC(=O)OC=C HMDB0031209 [1,0,1,0,0,0|0,1,0]=3 66 B5R0.1 CC(C)=CC=O HMDB0012157 [1,0,1,0,0,0|1,0,1]=4 67 B5R0.1 CC(C)=CCO HMDB0030124 [1,0,1,0,0,0|1,0,1]=4 68 B5R0.2 C=C/C=C\C=O HMDB0031597 [1,0,1,0,0,0|0,0,2]=4 69 B5R0.2 CC/C=C\C=O HMDB0031601 [1,0,1,0,0,0|0,0,2]=4 70 B5R0.2 CC/C=C\CO HMDB0031604 [1,0,1,0,0,0|0,0,2]=4 71 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,0,1,0,0,0|0,1,1]=4 72 B5R0.3 C/C=C(\C)CO HMDB0034465 [1,0,1,0,0,0|1,0,1]=4 73 B5R0.3 CC/C(C)=C/S HMDB0040347 [1,0,1,0,0,0|0,0,2]=4 74 B5R0.3 CCC(=O)C=C HMDB0031607 [1,0,1,0,0,0|0,1,1]=4 75 B5R0.3 COC(=O)C=C HMDB0033977 [1,0,1,0,0,0|1,0,1]=4 76 B5R0.5 CC(=C)C(C)=O HMDB0031530 [1,0,1,0,0,0|0,1,1]=4 77 B5R0.5 CC(O)C(C)=C HMDB0039779 [1,0,1,0,0,0|1,0,1]=4 78 B5R1.1 N1C=CC=C1 HMDB0035924 [2,0,0,0,0,0|1,0,0]=3 79 B5R1.1 S1C=CC=C1 HMDB0029718 [2,0,0,0,0,0|0,1,0]=3 80 B5R1.1 S1C=CN=C1 HMDB0029713 [2,0,0,0,0,0|1,1,0]=4 81 B7R0.5 CC(=O)C(/C)=C\C=O HMDB0033569 [0,1,1,0,0,0|1,0,1]=4 82 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,1,1,0,0,0|1,1,0]=4 83 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [1,1,0,0,0,0|0,1,1]=4 84 B7R1.1 CCC1=CC=CO1 HMDB0040587 [1,1,0,0,0,0|0,0,0]=2 85 B7R1.1 CCC1=CC=CS1 HMDB0035384 [1,1,0,0,0,0|0,1,0]=3 86 B7R1.1 CCC1=COC=C1 HMDB0040588 [1,1,0,0,0,0|1,0,0]=3 87 B7R1.1 CCC1=CSC=C1 HMDB0035385 [1,1,0,0,0,0|1,1,0]=4 88 B7R1.1 CCC1=NC=CS1 HMDB0040036 [1,1,0,0,0,0|1,1,0]=4 89 B7R1.1 CSC1=CSC=C1 HMDB0032939 [1,1,0,0,0,0|0,1,0]=3 90 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [1,1,0,0,0,0|1,0,1]=4 91 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [1,1,0,0,0,0|0,0,1]=3 92 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [1,1,0,0,0,0|0,1,1]=4 93 B7R1.1 OCC1=CC=CO1 HMDB0013742 [1,1,0,0,0,0|0,0,0]=2 94 B7R1.1 OCC1=CC=CS1 HMDB0032993 [1,1,0,0,0,0|0,1,0]=3 95 B7R1.1 OCC1=CSC=C1 HMDB0041504 [1,1,0,0,0,0|0,2,0]=4 96 B7R1.1 SCC1=CC=CO1 HMDB0032915 [1,1,0,0,0,0|0,0,0]=2 97 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,1,0,0,0,0|0,1,0]=3 98 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [1,1,0,0,0,0|1,0,1]=4 99 B7R1.2 CC1=CC(C)=CO1 HMDB0032965 [1,1,0,0,0,0|0,0,0]=2 100 B7R1.2 CC1=CC(C)=CS1 HMDB0032978 [1,1,0,0,0,0|0,1,0]=3 101 B7R1.2 CC1=CC(S)=CO1 HMDB0039798 [1,1,0,0,0,0|0,0,0]=2 102 B7R1.2 CC1=CC(S)=CS1 HMDB0039788 [1,1,0,0,0,0|0,1,0]=3 103 B7R1.2 CC1=CC=C(C)N1 HMDB0032973 [1,1,0,0,0,0|1,0,0]=3 104 B7R1.2 CC1=CC=C(C)O1 HMDB0033182 [1,1,0,0,0,0|0,0,0]=2 105 B7R1.2 CC1=CC=C(C)S1 HMDB0032979 [1,1,0,0,0,0|0,1,0]=3 106 B7R1.2 CC1=CN=C(C)O1 HMDB0032969 [1,1,0,0,0,0|1,0,0]=3 107 B7R1.2 CC1=CN=C(C)S1 HMDB0032975 [1,1,0,0,0,0|1,1,0]=4 108 B7R1.2 CC1=NC(C)=CO1 HMDB0032968 [1,1,0,0,0,0|1,0,0]=3 109 B7R1.2 CC1=NC(C)=CS1 HMDB0032974 [1,1,0,0,0,0|1,1,0]=4 110 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [1,1,0,0,0,0|0,0,1]=3 111 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [0,1,0,0,0,1|1,1,0]=4 112 B9R1.2 CSC1=CN=CC(C)=N1 HMDB0040061 [0,1,0,0,0,1|2,0,0]=4 113 B9R1.3 CC1=C(C)C(O)=CC=C1 HMDB0032148 [0,1,0,0,0,1|1,1,0]=4 114 B9R1.3 CC1=C(O)C(=O)C=CO1 HMDB0030776 [0,1,0,0,0,1|0,1,0]=3 115 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [0,1,0,0,0,1|2,0,0]=4 116 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [0,1,0,0,0,1|2,0,0]=4 117 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [0,1,0,0,0,1|1,1,0]=4 118 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [0,1,0,0,0,1|1,1,0]=4 119 B9R1.15 CC1=C(C=C)N=CC=N1 HMDB0039989 [0,1,0,0,0,1|2,0,0]=4 120 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [0,1,0,0,0,1|1,1,0]=4 121 B9R1.15 CCC1=C(C)N=CC=N1 HMDB0041254 [0,1,0,0,0,1|2,0,0]=4 122 B9R1.15 CCC1=CC=CC=C1S HMDB0041361 [0,1,0,0,0,1|1,0,0]=3 123 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [0,1,0,0,0,1|1,1,0]=4 124 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [0,1,0,0,0,1|1,1,0]=4 125 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [0,1,0,0,0,1|1,0,0]=3 126 B9R1.15 CSC1=C(C)N=CC=N1 HMDB0032384 [0,1,0,0,0,1|1,0,0]=3 127 B9R1.15 CSC1=CC=CC=C1O HMDB0041281 [0,1,0,0,0,1|1,1,0]=4 128 B9R1.15 OC1=C(COC=C1)C=O HMDB0031256 [0,1,0,0,0,1|0,1,1]=4 129 B9R1.22 CCC1=C(C)N=C(C)O1 HMDB0037867 [0,2,0,0,0,0|2,0,0]=4 130 B9R1.22 CCC1=C(C)OC(C)=N1 HMDB0037866 [0,2,0,0,0,0|2,0,0]=4 131 B9R1.22 CSC1=C(C)OC(C)=C1 HMDB0040198 [0,2,0,0,0,0|0,0,0]=2 132 B9R1.33 CSSC1=C(C)OC=C1 HMDB0040199 [0,2,0,0,0,0|0,0,0]=2 133 B9R1.41 CC(=O)C1=C(C)C=CO1 HMDB0034877 [0,2,0,0,0,0|1,0,0]=3 134 B9R1.41 CC(=O)C1=C(C)C=CS1 HMDB0041502 [0,2,0,0,0,0|1,1,0]=4 135 B9R1.132 CCC1=C(O)C(=O)CO1 HMDB0031847 [0,2,0,0,0,0|0,1,1]=4 136 B9R1.23 CCC1=NC(C)=C(C)O1 HMDB0037865 [0,2,0,0,0,0|2,0,0]=4 137 B9R1.37 CC1OC(=O)C(O)=C1C HMDB0031306 [0,2,0,0,0,0|1,0,1]=4 138 B9R1.37 CC1OC(C)=C(O)C1=O HMDB0040594 [0,2,0,0,0,0|0,1,1]=4 139 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [0,0,1,1,0,0|2,0,0]=4 140 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,0,1,1,0,0|2,0,0]=4 141 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [0,0,1,1,0,0|2,0,0]=4 142 B7R1.3 SC1=CC=CC=C1 HMDB0033746 [0,0,1,1,0,0|1,0,1]=4