0 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [0,0,0,0,0,0|1,0,0]=1 1 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,0,0,0,0,0|1,0,2]=3 2 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,0,0,0,0,0|1,0,2]=3 3 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [0,0,0,0,0,0|3,0,0]=3 4 B7R1.3 O=C1CCC=CO1 HMDB0040145 [0,0,0,0,0,0|1,0,3]=4 5 B7R1.3 SC1=CC=CC=C1 HMDB0033746 [0,0,0,0,0,0|0,1,0]=1 6 B6R1.1 C1=CN=CC=N1 HMDB0034176 [1,0,0,0,0,0|2,0,0]=3 7 B6R1.1 [C]1=CC=CC=C1 HMDB0031789 [1,0,0,0,0,0|0,0,1]=2 8 B6R1.1 [C]1=CC=CC=C1 HMDB0031790 [1,0,0,0,0,0|0,0,1]=2 9 B6R1.1 [C]1=CC=CC=C1 HMDB0031807 [1,0,0,0,0,0|0,0,1]=2 10 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [0,1,0,0,0,0|1,0,0]=2 11 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [0,1,0,0,0,0|1,0,0]=2 12 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [0,1,0,0,0,0|2,0,0]=3 13 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [0,1,0,0,0,0|3,0,0]=4 14 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [0,1,0,0,0,0|0,0,0]=1 15 B8R1.2 COC1=CN=CC=N1 HMDB0033156 [0,1,0,0,0,0|2,0,0]=3 16 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [0,1,0,0,0,0|0,1,0]=2 17 B8R1.2 CSC1=CN=CC=N1 HMDB0033152 [0,1,0,0,0,0|2,1,0]=4 18 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [0,1,0,0,0,0|1,0,0]=2 19 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [0,1,0,0,0,0|0,1,0]=2 20 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [0,1,0,0,0,0|1,1,0]=3 21 B8R1.2 SCC1=CN=CC=N1 HMDB0036186 [0,1,0,0,0,0|2,1,0]=4 22 B8R1.3 CC1=CC=C(C)C=C1 HMDB0031461 [0,1,0,0,0,0|1,0,0]=2 23 B8R1.3 CC1=CN=C(C)C=N1 HMDB0035289 [0,1,0,0,0,0|3,0,0]=4 24 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [0,1,0,0,0,0|2,0,0]=3 25 B8R1.4 CC1=CC=CC(C)=N1 HMDB0032972 [0,1,0,0,0,0|2,0,0]=3 26 B8R1.4 CC1=CN=CC(C)=N1 HMDB0035248 [0,1,0,0,0,0|3,0,0]=4 27 B8R1.4 OC1=CC(O)=CC=C1 HMDB0032037 [0,1,0,0,0,0|0,0,0]=1 28 B8R1.5 CC1=C(C)N=CC=N1 HMDB0032971 [0,1,0,0,0,0|3,0,0]=4 29 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [0,1,0,0,0,0|0,1,0]=2 30 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [0,1,0,0,0,0|0,0,0]=1 31 B8R1.5 OC1=CC=COC1=O HMDB0032994 [0,1,0,0,0,0|1,0,0]=2 32 B6R0.4 CC/C=C/C(O)=O HMDB0032459 [0,0,1,0,0,0|1,0,2]=4 33 B6R0.4 OC(=O)CCC=C HMDB0031602 [0,0,1,0,0,0|1,0,2]=4 34 B6R0.6 C/C=C/C=C\C=O HMDB0034729 [0,0,1,0,0,0|0,0,2]=3 35 B6R0.6 C/C=C/S/C=C/C HMDB0040234 [0,0,1,0,0,0|2,0,1]=4 36 B6R1.2 CC1=CC=CN1 HMDB0033114 [0,0,0,0,1,0|2,0,0]=3 37 B6R1.2 CC1=CC=CS1 HMDB0033118 [0,0,0,0,1,0|2,0,0]=3 38 B6R1.2 CC1=CN=CS1 HMDB0033117 [0,0,0,0,1,0|3,0,0]=4 39 B6R1.2 CC1=CSC=C1 HMDB0033119 [0,0,0,0,1,0|2,0,0]=3 40 B6R1.2 CC1=CSC=N1 HMDB0033116 [0,0,0,0,1,0|3,0,0]=4 41 B6R1.2 CN1C=CC=C1 HMDB0033113 [0,0,0,0,1,0|2,0,0]=3 42 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,0,0,0,1,0|1,0,2]=4 43 B6R1.2 S=C1SSC=C1 HMDB0035702 [0,0,0,0,1,0|2,1,0]=4 44 B6R1.2 SC1=CC=CS1 HMDB0029720 [0,0,0,0,1,0|1,1,0]=3 45 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,0,1,0,0,0|1,0,1]=4 46 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,0,1,0,0,0|1,0,1]=4 47 B5R0.2 C=C/C=C\C=O HMDB0031597 [1,0,1,0,0,0|0,0,1]=3 48 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,1,1,0,0,0|1,0,0]=3 49 B7R0.6 OC(=O)/C=C/C(O)=O HMDB0000134 [0,1,1,0,0,0|2,0,0]=4 50 B7R0.6 OC(=O)/C=C\C(O)=O HMDB0000176 [0,1,1,0,0,0|2,0,0]=4 51 B7R0.1 C/C=C\C/C=C/CO HMDB0040339 [0,1,1,0,0,0|0,0,2]=4 52 B7R0.1 CC/C=C/C=C/CO HMDB0032301 [0,1,1,0,0,0|0,0,2]=4 53 B7R0.1 O=C/C=C/C=C\C=O HMDB0031180 [0,1,1,0,0,0|0,0,1]=3 54 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [0,1,0,0,1,0|2,0,0]=4 55 B7R1.1 CCC1=CC=CO1 HMDB0040587 [0,1,0,0,1,0|2,0,0]=4 56 B7R1.1 CCC1=CC=CS1 HMDB0035384 [0,1,0,0,1,0|2,0,0]=4 57 B7R1.1 CCC1=COC=C1 HMDB0040588 [0,1,0,0,1,0|2,0,0]=4 58 B7R1.1 CCC1=CSC=C1 HMDB0035385 [0,1,0,0,1,0|2,0,0]=4 59 B7R1.1 CSC1=CSC=C1 HMDB0032939 [0,1,0,0,1,0|1,1,0]=4 60 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [0,1,0,0,1,0|1,0,1]=4 61 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [0,1,0,0,1,0|1,0,1]=4 62 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [0,1,0,0,1,0|1,0,1]=4 63 B7R1.1 OCC1=CC=CO1 HMDB0013742 [0,1,0,0,1,0|1,0,0]=3 64 B7R1.1 OCC1=CC=CS1 HMDB0032993 [0,1,0,0,1,0|1,0,0]=3 65 B7R1.1 OCC1=CSC=C1 HMDB0041504 [0,1,0,0,1,0|1,0,0]=3 66 B7R1.1 SCC1=CC=CO1 HMDB0032915 [0,1,0,0,1,0|1,1,0]=4 67 B7R1.1 SCC1=CC=CS1 HMDB0031853 [0,1,0,0,1,0|1,1,0]=4 68 B7R1.2 CC1=CC(C)=CO1 HMDB0032965 [0,1,0,0,1,0|2,0,0]=4 69 B7R1.2 CC1=CC(C)=CS1 HMDB0032978 [0,1,0,0,1,0|2,0,0]=4 70 B7R1.2 CC1=CC(S)=CO1 HMDB0039798 [0,1,0,0,1,0|1,1,0]=4 71 B7R1.2 CC1=CC(S)=CS1 HMDB0039788 [0,1,0,0,1,0|1,1,0]=4 72 B7R1.2 CC1=CC=C(C)N1 HMDB0032973 [0,1,0,0,1,0|2,0,0]=4 73 B7R1.2 CC1=CC=C(C)O1 HMDB0033182 [0,1,0,0,1,0|2,0,0]=4 74 B7R1.2 CC1=CC=C(C)S1 HMDB0032979 [0,1,0,0,1,0|2,0,0]=4 75 B7R1.2 OC1C=CC(O)=N1 HMDB0030276 [0,1,0,0,1,0|1,0,1]=4 76 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [0,1,0,0,1,0|2,0,0]=4 77 B7R1.4 CC1=C(S)C=CO1 HMDB0036611 [0,1,0,0,1,0|1,1,0]=4 78 B7R1.4 CC1=C(S)C=CS1 HMDB0039787 [0,1,0,0,1,0|1,1,0]=4 79 B7R1.4 CC1=CSC=C1C HMDB0032980 [0,1,0,0,1,0|2,0,0]=4 80 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [0,2,0,0,0,0|0,0,1]=3 81 B9R1.1 CC1=CC=C(CO)C=C1 HMDB0041609 [0,2,0,0,0,0|0,0,0]=2 82 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [0,2,0,0,0,0|0,0,0]=2 83 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [0,2,0,0,0,0|2,0,0]=4 84 B9R1.1 CCC1=NC=C(C)C=C1 HMDB0040041 [0,2,0,0,0,0|2,0,0]=4 85 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [0,2,0,0,0,0|0,0,0]=2 86 B9R1.1 COC1=CC=C(N)C=C1 HMDB0029300 [0,2,0,0,0,0|0,0,0]=2 87 B9R1.1 COC1=CC=C(O)C=C1 HMDB0029696 [0,2,0,0,0,0|0,0,0]=2 88 B9R1.1 COC1=NC=C(C)N=C1 HMDB0040141 [0,2,0,0,0,0|2,0,0]=4 89 B9R1.1 NCC1=CC=C(O)C=C1 HMDB0032578 [0,2,0,0,0,0|0,0,0]=2 90 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [0,2,0,0,0,0|0,0,1]=3 91 B9R1.2 COC1=CN=CC(C)=N1 HMDB0040143 [0,2,0,0,0,0|2,0,0]=4 92 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [0,2,0,0,0,0|0,0,1]=3 93 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [0,2,0,0,0,0|1,0,1]=4 94 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [0,2,0,0,0,0|1,0,1]=4 95 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [0,2,0,0,0,0|1,0,0]=3 96 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,2,0,0,0,0|0,0,0]=2 97 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [0,2,0,0,0,0|0,1,0]=3 98 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [0,2,0,0,0,0|0,0,0]=2 99 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,2,0,0,0,0|1,0,0]=3 100 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [0,2,0,0,0,0|0,1,0]=3 101 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [0,2,0,0,0,0|2,0,0]=4 102 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [0,2,0,0,0,0|0,1,0]=3 103 B9R1.8 CSSC1=CC=CC=C1 HMDB0040939 [0,2,0,0,0,0|0,1,0]=3 104 B9R1.8 N#CCC1=CC=CC=C1 HMDB0034171 [0,2,0,0,0,0|1,0,0]=3 105 B9R1.8 OCCC1=CC=CC=C1 HMDB0033944 [0,2,0,0,0,0|0,0,0]=2 106 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [0,2,0,0,0,0|0,1,0]=3 107 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [0,2,0,0,0,0|0,0,1]=3 108 B9R1.15 CCC1=CC=CC=C1S HMDB0041361 [0,2,0,0,0,0|0,1,0]=3 109 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [0,2,0,0,0,0|2,0,0]=4 110 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [0,2,0,0,0,0|0,0,0]=2 111 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [0,2,0,0,0,0|0,0,0]=2 112 B9R1.15 CSC1=CC=CC=C1O HMDB0041281 [0,2,0,0,0,0|0,0,0]=2 113 B9R1.15 OC1=C(COC=C1)C=O HMDB0031256 [0,2,0,0,0,0|1,0,1]=4 114 B9R1.15 OC1=CC=CC=C1C=O HMDB0034170 [0,2,0,0,0,0|0,0,0]=2 115 B9R1.69 CC1=C(N)C=C(N)C=C1 HMDB0041799 [0,2,0,0,0,0|1,0,0]=3 116 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [0,2,0,0,0,0|0,0,0]=2 117 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [0,2,0,0,0,0|0,0,0]=2 118 B9R1.69 OC1=C(Br)C=C(Br)C=C1 HMDB0032079 [0,2,0,0,0,0|0,0,0]=2 119 B9R1.69 OC1=CC(=N)C=CC1=O HMDB0031713 [0,2,0,0,0,0|0,0,0]=2 120 B9R1.3 CC1=C(C)C(O)=CC=C1 HMDB0032148 [0,2,0,0,0,0|0,0,0]=2 121 B9R1.3 CC1=C(O)C(=O)C=CO1 HMDB0030776 [0,2,0,0,0,0|1,0,0]=3 122 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [0,2,0,0,0,0|0,0,0]=2 123 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [0,2,0,0,0,0|0,1,0]=3 124 B9R1.3 OC1=C(Br)C=CC=C1Br HMDB0032080 [0,2,0,0,0,0|0,0,0]=2 125 B5R1.1 N1C=CC=C1 HMDB0035924 [1,0,0,0,1,0|1,0,0]=3 126 B5R1.1 S1C=CC=C1 HMDB0029718 [1,0,0,0,1,0|1,0,0]=3 127 B5R1.1 S1C=CN=C1 HMDB0029713 [1,0,0,0,1,0|2,0,0]=4