0 B8R1.5 CC1=C(C)N=CC=N1 HMDB0032971 [0,0,0,0,0,0|3,0,0]=3 1 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [0,0,0,0,0,0|0,1,0]=1 2 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [0,0,0,0,0,0|1,0,0]=1 3 B8R1.5 OC1=CC=COC1=O HMDB0032994 [0,0,0,0,0,0|2,0,0]=2 4 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [1,0,0,0,0,0|0,0,0]=1 5 B7R1.3 CC1=CC=CCC1 HMDB0031532 [1,0,0,0,0,0|0,0,2]=3 6 B7R1.3 CC1=CCCC=C1 HMDB0032395 [1,0,0,0,0,0|0,0,2]=3 7 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [1,0,0,0,0,0|2,0,0]=3 8 B7R1.3 SC1=CC=CC=C1 HMDB0033746 [1,0,0,0,0,0|0,1,0]=2 9 B9R1.3 CC1=C(C)C(O)=CC=C1 HMDB0032148 [0,1,0,0,0,0|0,0,0]=1 10 B9R1.3 CC1=C(O)C(=O)C=CO1 HMDB0030776 [0,1,0,0,0,0|1,0,0]=2 11 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [0,1,0,0,0,0|0,0,0]=1 12 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [0,1,0,0,0,0|0,1,0]=2 13 B9R1.3 OC1=C(Br)C=CC=C1Br HMDB0032080 [0,1,0,0,0,0|1,0,0]=2 14 B9R1.15 CC1=C(C=C)N=CC=N1 HMDB0039989 [0,1,0,0,0,0|3,0,0]=4 15 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [0,1,0,0,0,0|0,0,1]=2 16 B9R1.15 CCC1=C(C)N=CC=N1 HMDB0041254 [0,1,0,0,0,0|3,0,0]=4 17 B9R1.15 CCC1=CC=CC=C1S HMDB0041361 [0,1,0,0,0,0|0,1,0]=2 18 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [0,1,0,0,0,0|2,0,0]=3 19 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [0,1,0,0,0,0|0,0,0]=1 20 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [0,1,0,0,0,0|0,1,0]=2 21 B9R1.15 CSC1=C(C)N=CC=N1 HMDB0032384 [0,1,0,0,0,0|2,1,0]=4 22 B9R1.15 CSC1=CC=CC=C1O HMDB0041281 [0,1,0,0,0,0|0,0,0]=1 23 B9R1.15 OC1=C(COC=C1)C=O HMDB0031256 [0,1,0,0,0,0|1,0,2]=4 24 B9R1.15 OC1=CC=CC=C1C=O HMDB0034170 [0,1,0,0,0,0|0,0,1]=2 25 B9R1.69 CC1=C(N)C=C(N)C=C1 HMDB0041799 [0,1,0,0,0,0|1,0,0]=2 26 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [0,1,0,0,0,0|0,0,0]=1 27 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [0,1,0,0,0,0|1,0,0]=2 28 B9R1.69 CC1=NC(C)=C(C)N=C1 HMDB0031844 [0,1,0,0,0,0|3,0,0]=4 29 B9R1.69 CC1OC(=O)C=CC1O HMDB0031303 [0,1,0,0,0,0|1,0,2]=4 30 B9R1.69 OC1=C(Br)C=C(Br)C=C1 HMDB0032079 [0,1,0,0,0,0|1,0,0]=2 31 B9R1.69 OC1=CC(=N)C=CC1=O HMDB0031713 [0,1,0,0,0,0|1,0,0]=2 32 B7R0.1 C/C=C\C/C=C/CO HMDB0040339 [0,0,1,0,0,0|0,0,2]=3 33 B7R0.1 C/C=C\SS/C=C\C HMDB0041390 [0,0,1,0,0,0|3,0,0]=4 34 B7R0.1 CC/C=C/C=C/CO HMDB0032301 [0,0,1,0,0,0|0,0,2]=3 35 B7R0.1 O=C/C=C/C=C\C=O HMDB0031180 [0,0,1,0,0,0|1,0,1]=3 36 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [0,0,1,0,0,0|1,0,2]=4 37 B7R0.5 C/C=C\C(C)C(O)=O HMDB0031562 [0,0,1,0,0,0|1,0,2]=4 38 B7R0.5 CC(=O)C(/C)=C\C=O HMDB0033569 [0,0,1,0,0,0|1,0,2]=4 39 B7R0.5 CC(CC=C)C(O)=O HMDB0031158 [0,0,1,0,0,0|1,0,2]=4 40 B7R0.5 CC/C=C(/C)C(O)=O HMDB0031560 [0,0,1,0,0,0|1,0,2]=4 41 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [0,0,0,0,1,0|2,0,0]=3 42 B7R1.4 CC1=C(C)N=CO1 HMDB0032970 [0,0,0,0,1,0|3,0,0]=4 43 B7R1.4 CC1=C(C)N=CS1 HMDB0032976 [0,0,0,0,1,0|3,0,0]=4 44 B7R1.4 CC1=C(S)C=CO1 HMDB0036611 [0,0,0,0,1,0|1,1,0]=3 45 B7R1.4 CC1=C(S)C=CS1 HMDB0039787 [0,0,0,0,1,0|1,1,0]=3 46 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,0,0,0,1,0|0,0,3]=4 47 B7R1.4 CC1=CSC=C1C HMDB0032980 [0,0,0,0,1,0|2,0,0]=3 48 B6R0.6 C/C=C/C=C\C=O HMDB0034729 [1,0,1,0,0,0|0,0,1]=3 49 B6R0.6 C/C=C/S/C=C/C HMDB0040234 [1,0,1,0,0,0|1,0,1]=4 50 B6R0.3 C/C=C(/C)C(O)=O HMDB0029608 [1,0,1,0,0,0|1,0,1]=4 51 B6R0.3 C/C=C(\C)C(O)=O HMDB0001470 [1,0,1,0,0,0|1,0,1]=4 52 B6R1.1 C1=CN=CC=N1 HMDB0034176 [2,0,0,0,0,0|2,0,0]=4 53 B6R1.1 [C]1=CC=CC=C1 HMDB0031789 [2,0,0,0,0,0|0,0,1]=3 54 B6R1.1 [C]1=CC=CC=C1 HMDB0031790 [2,0,0,0,0,0|0,0,1]=3 55 B6R1.1 [C]1=CC=CC=C1 HMDB0031807 [2,0,0,0,0,0|0,0,1]=3 56 B8R0.4 C/C=C/CC/C=C/C=O HMDB0039844 [0,1,1,0,0,0|0,0,2]=4 57 B8R0.4 CC/C=C/C/C=C\CO HMDB0040146 [0,1,1,0,0,0|0,0,2]=4 58 B8R0.4 CC/C=C/C=C/CCO HMDB0040149 [0,1,1,0,0,0|0,0,2]=4 59 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [0,1,1,0,0,0|0,0,2]=4 60 B8R0.4 CCC/C=C/C=C\CO HMDB0040151 [0,1,1,0,0,0|0,0,2]=4 61 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [0,1,1,0,0,0|2,0,0]=4 62 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [0,1,1,0,0,0|0,0,2]=4 63 B8R0.23 C/C(=C/C(O)=O)C(O)=O HMDB0000634 [0,1,1,0,0,0|2,0,0]=4 64 B8R0.23 C/C(=C\C(O)=O)C(O)=O HMDB0000749 [0,1,1,0,0,0|2,0,0]=4 65 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [1,1,0,0,0,0|0,0,1]=3 66 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [1,1,0,0,0,0|0,0,1]=3 67 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,1,0,0,0,0|1,0,0]=3 68 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [1,1,0,0,0,0|2,0,0]=4 69 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [1,1,0,0,0,0|0,0,0]=2 70 B8R1.2 COC1=CN=CC=N1 HMDB0033156 [1,1,0,0,0,0|2,0,0]=4 71 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [1,1,0,0,0,0|0,0,0]=2 72 B8R1.2 CSC1=CN=CC=N1 HMDB0033152 [1,1,0,0,0,0|2,0,0]=4 73 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [1,1,0,0,0,0|0,0,0]=2 74 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [1,1,0,0,0,0|0,0,0]=2 75 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [1,1,0,0,0,0|1,0,0]=3 76 B8R1.2 SCC1=CN=CC=N1 HMDB0036186 [1,1,0,0,0,0|2,0,0]=4 77 B8R1.3 CC1=CC=C(C)C=C1 HMDB0031461 [1,1,0,0,0,0|0,0,0]=2 78 B8R1.3 CC1=CN=C(C)C=N1 HMDB0035289 [1,1,0,0,0,0|2,0,0]=4 79 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [1,1,0,0,0,0|1,0,0]=3 80 B8R1.4 CC1=CC=CC(C)=N1 HMDB0032972 [1,1,0,0,0,0|1,0,0]=3 81 B8R1.4 CC1=CN=CC(C)=N1 HMDB0035248 [1,1,0,0,0,0|2,0,0]=4 82 B8R1.4 OC1=CC(O)=CC=C1 HMDB0032037 [1,1,0,0,0,0|0,0,0]=2 83 B8R1.11 CN1C=CC=C1C=O HMDB0040582 [0,1,0,0,1,0|1,0,1]=4 84 B8R1.11 CSC1=C(C)OC=C1 HMDB0036610 [0,1,0,0,1,0|1,1,0]=4 85 B8R1.18 CC1=CC(C)=C(C)O1 HMDB0029721 [0,1,0,0,1,0|2,0,0]=4 86 B8R1.18 CC1=CC(S)=C(C)O1 HMDB0040197 [0,1,0,0,1,0|1,1,0]=4 87 B8R1.50 CC1=C(O)C(=N)CC1 HMDB0039584 [0,1,0,0,1,0|0,0,2]=4 88 B8R1.50 CC1=C(O)C(=O)CO1 HMDB0031859 [0,1,0,0,1,0|1,0,1]=4 89 B8R1.50 CC1=C(O)C(=O)CS1 HMDB0033548 [0,1,0,0,1,0|1,0,1]=4 90 B8R1.50 CN1C(C)=CC=C1C HMDB0029722 [0,1,0,0,1,0|2,0,0]=4 91 B8R1.50 OC1=C(O)C(=O)C=C1 HMDB0039437 [0,1,0,0,1,0|1,0,0]=3 92 B10R1.2 CCC1=C(O)C(=O)C=CO1 HMDB0031735 [0,2,0,0,0,0|1,0,0]=3 93 B10R1.2 CCC1=C(O)C(O)=CC=C1 HMDB0040177 [0,2,0,0,0,0|0,0,0]=2 94 B10R1.22 CC1=CC(C)=C(O)C(C)=C1 HMDB0032544 [0,2,0,0,0,0|0,0,0]=2 95 B10R1.22 CC1=CC(O)=CC(C)=C1O HMDB0032137 [0,2,0,0,0,0|0,0,0]=2 96 B10R1.22 OC1=C(Br)C=C(Br)C=C1Br HMDB0029642 [0,2,0,0,0,0|1,0,0]=3 97 B10R1.119 CC1=C(C)C(O)=C(C)C=C1 HMDB0029667 [0,2,0,0,0,0|0,0,0]=2 98 B10R1.119 CC1=C(O)C(=O)C(O)=CO1 HMDB0032988 [0,2,0,0,0,0|1,0,0]=3 99 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [0,2,0,0,0,0|1,0,0]=3 100 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [0,2,0,0,0,0|0,0,0]=2 101 B10R1.4 CCOC1=C(C)N=CC=N1 HMDB0031850 [0,2,0,0,0,0|2,0,0]=4 102 B10R1.20 CCC1=C(OC)N=CC=N1 HMDB0040054 [0,2,0,0,0,0|2,0,0]=4 103 B10R1.20 COC1=CC=CC=C1C=C HMDB0036441 [0,2,0,0,0,0|0,0,1]=3 104 B10R1.20 COC1=CC=CC=C1C=O HMDB0033766 [0,2,0,0,0,0|0,0,1]=3 105 B10R1.20 COC1=CC=CC=C1OC HMDB0032139 [0,2,0,0,0,0|0,0,0]=2 106 B10R1.25 CC1=CC(C)=C(C=O)C=C1 HMDB0032142 [0,2,0,0,0,0|0,0,1]=3 107 B10R1.25 CC1=CC(O)=C(C=O)C=C1 HMDB0032603 [0,2,0,0,0,0|0,0,1]=3 108 B10R1.25 CCC1=C(O)C=C(C)C=C1 HMDB0038987 [0,2,0,0,0,0|0,0,0]=2 109 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [0,2,0,0,0,0|0,0,0]=2 110 B10R1.25 COC1=C(C)N=C(C)C=N1 HMDB0040911 [0,2,0,0,0,0|2,0,0]=4 111 B10R1.30 CCC1=C(O)C=CC(C)=C1 HMDB0038988 [0,2,0,0,0,0|0,0,0]=2 112 B10R1.30 CCC1=CC(O)=CC=C1C HMDB0038986 [0,2,0,0,0,0|1,0,0]=3 113 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [0,2,0,0,0,0|0,0,0]=2 114 B10R1.30 COC1=CC(=O)C=CC1=O HMDB0032576 [0,2,0,0,0,0|0,0,1]=3 115 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,2,0,0,0,0|1,0,0]=3 116 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,2,0,0,0,0|0,0,0]=2 117 B10R1.61 CC(=O)C1=CC=NC=C1C HMDB0040224 [0,2,0,0,0,0|1,0,1]=4 118 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [0,2,0,0,0,0|1,0,0]=3 119 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [0,2,0,0,0,0|0,0,0]=2 120 B10R1.61 NC(=O)C1=CC=CC=C1N HMDB0033947 [0,2,0,0,0,0|1,0,1]=4 121 B10R1.118 OC1=NC(Cl)=C(Cl)C=C1Cl HMDB0039853 [0,2,0,0,0,0|2,0,0]=4 122 B10R1.176 CCC1=CC(O)=C(O)C=C1 HMDB0040174 [0,2,0,0,0,0|1,0,0]=3 123 B10R1.176 CCC1=CC=C(O)C(C)=C1 HMDB0038984 [0,2,0,0,0,0|0,0,0]=2 124 B10R1.176 OCC1=CC(=O)C(O)=CO1 HMDB0032923 [0,2,0,0,0,0|2,0,0]=4 125 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [0,0,1,1,0,0|0,0,2]=4 126 B8R1.8 COCC1=CC=CO1 HMDB0034247 [0,0,1,1,0,0|1,0,1]=4 127 B8R1.8 CSCC1=CC=CO1 HMDB0032916 [0,0,1,1,0,0|1,0,1]=4 128 B8R1.1 CC1=CC=C(O1)C=O HMDB0033002 [0,0,1,1,0,0|1,0,1]=4 129 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [0,0,1,1,0,0|0,0,2]=4 130 B8R1.1 CSC1=CC=C(C)O1 HMDB0041566 [0,0,1,1,0,0|1,0,1]=4 131 B8R1.7 CC(=O)C1=CC=CN1 HMDB0035882 [0,0,1,1,0,0|2,0,0]=4 132 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [0,0,1,1,0,0|1,0,0]=3 133 B8R1.7 CC(=O)C1=CC=CS1 HMDB0033133 [0,0,1,1,0,0|1,1,0]=4 134 B8R1.7 CC(=O)C1=NC=CO1 HMDB0038175 [0,0,1,1,0,0|2,0,0]=4 135 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [0,0,1,1,0,0|0,0,2]=4 136 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [0,0,1,1,0,0|1,0,1]=4 137 B10R2.7 O1C=CC2=C1C=CC=C2 HMDB0032929 [0,1,0,1,0,0|0,0,1]=3 138 B10R2.7 S1C=NC2=CC=CC=C12 HMDB0032930 [0,1,0,1,0,0|0,1,1]=4 139 B6R1.2 CC1=CC=CN1 HMDB0033114 [1,0,0,0,1,0|1,0,0]=3 140 B6R1.2 CC1=CC=CS1 HMDB0033118 [1,0,0,0,1,0|1,0,0]=3 141 B6R1.2 CC1=CN=CS1 HMDB0033117 [1,0,0,0,1,0|2,0,0]=4 142 B6R1.2 CC1=CSC=C1 HMDB0033119 [1,0,0,0,1,0|1,0,0]=3 143 B6R1.2 CC1=CSC=N1 HMDB0033116 [1,0,0,0,1,0|2,0,0]=4 144 B6R1.2 CN1C=CC=C1 HMDB0033113 [1,0,0,0,1,0|1,0,0]=3 145 B6R1.2 SC1=CC=CS1 HMDB0029720 [1,0,0,0,1,0|1,1,0]=4