0 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [0,0,0,0,0,0|3,0,1]=4 1 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [0,0,0,0,0,0|3,0,1]=4 2 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [0,0,0,0,0,0|2,0,0]=2 3 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [0,0,0,0,0,0|1,0,0]=1 4 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [0,0,0,0,0,0|2,0,0]=2 5 B8R1.2 COC1=CN=CC=N1 HMDB0033156 [0,0,0,0,0,0|0,0,0]=0 6 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [0,0,0,0,0,0|2,1,0]=3 7 B8R1.2 CSC1=CN=CC=N1 HMDB0033152 [0,0,0,0,0,0|0,1,0]=1 8 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [0,0,0,0,0,0|4,0,0]=4 9 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [0,0,0,0,0,0|4,0,0]=4 10 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [0,0,0,0,0,0|3,0,0]=3 11 B8R1.2 SCC1=CN=CC=N1 HMDB0036186 [0,0,0,0,0,0|2,0,0]=2 12 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [1,0,0,0,0,0|2,0,0]=3 13 B7R1.3 CC1=CC=CCC1 HMDB0031532 [1,0,0,0,0,0|2,0,1]=4 14 B7R1.3 CC1=CCCC=C1 HMDB0032395 [1,0,0,0,0,0|2,0,1]=4 15 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [1,0,0,0,0,0|0,0,0]=1 16 B7R1.3 SC1=CC=CC=C1 HMDB0033746 [1,0,0,0,0,0|2,1,0]=4 17 B9R1.1 CC1=CN=C(C=C)C=N1 HMDB0037282 [0,1,0,0,0,0|1,0,1]=3 18 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [0,1,0,0,0,0|3,0,0]=4 19 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [0,1,0,0,0,0|2,0,0]=3 20 B9R1.1 CCC1=NC=C(C)C=C1 HMDB0040041 [0,1,0,0,0,0|2,0,0]=3 21 B9R1.1 CCC1=NC=C(C)N=C1 HMDB0041568 [0,1,0,0,0,0|1,0,0]=2 22 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [0,1,0,0,0,0|2,0,0]=3 23 B9R1.1 COC1=CC=C(N)C=C1 HMDB0029300 [0,1,0,0,0,0|2,0,0]=3 24 B9R1.1 COC1=CC=C(O)C=C1 HMDB0029696 [0,1,0,0,0,0|2,0,0]=3 25 B9R1.1 COC1=NC=C(C)N=C1 HMDB0040141 [0,1,0,0,0,0|0,0,0]=1 26 B9R1.1 CSC1=NC=C(C)N=C1 HMDB0040060 [0,1,0,0,0,0|0,1,0]=2 27 B9R1.2 CCC1=CN=CC(C)=N1 HMDB0041569 [0,1,0,0,0,0|1,0,0]=2 28 B9R1.2 COC1=CN=CC(C)=N1 HMDB0040143 [0,1,0,0,0,0|0,0,0]=1 29 B9R1.2 CSC1=CN=CC(C)=N1 HMDB0040061 [0,1,0,0,0,0|0,1,0]=2 30 B9R1.6 CC(=C)C1=CN=CC=N1 HMDB0037134 [0,1,0,0,0,0|1,0,0]=2 31 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [0,1,0,0,0,0|3,0,0]=4 32 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [0,1,0,0,0,0|2,0,0]=3 33 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [0,1,0,0,0,0|2,0,0]=3 34 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [0,1,0,0,0,0|1,0,0]=2 35 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [0,1,0,0,0,0|3,0,0]=4 36 B9R1.6 CC(C)C1=CN=CC=N1 HMDB0041570 [0,1,0,0,0,0|1,0,0]=2 37 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,1,0,0,0,0|3,0,0]=4 38 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [0,1,0,0,0,0|3,0,0]=4 39 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,1,0,0,0,0|3,0,0]=4 40 B9R1.8 C/C=C/C1=CN=CC=N1 HMDB0040124 [0,1,0,0,0,0|1,0,0]=2 41 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [0,1,0,0,0,0|2,0,0]=3 42 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [0,1,0,0,0,0|1,0,0]=2 43 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [0,1,0,0,0,0|2,1,0]=4 44 B9R1.8 CSSC1=CC=CC=C1 HMDB0040939 [0,1,0,0,0,0|2,1,0]=4 45 B9R1.8 OCCC1=CC=CC=C1 HMDB0033944 [0,1,0,0,0,0|3,0,0]=4 46 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [0,1,0,0,0,0|3,0,0]=4 47 B9R1.8 SCCC1=CN=CC=N1 HMDB0037169 [0,1,0,0,0,0|1,0,0]=2 48 B9R1.15 CC1=C(C=C)N=CC=N1 HMDB0039989 [0,1,0,0,0,0|1,0,1]=3 49 B9R1.15 CCC1=C(C)N=CC=N1 HMDB0041254 [0,1,0,0,0,0|1,0,0]=2 50 B9R1.15 CCC1=CC=CC=C1S HMDB0041361 [0,1,0,0,0,0|3,0,0]=4 51 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [0,1,0,0,0,0|0,0,0]=1 52 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [0,1,0,0,0,0|2,0,0]=3 53 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [0,1,0,0,0,0|2,0,0]=3 54 B9R1.15 CSC1=C(C)N=CC=N1 HMDB0032384 [0,1,0,0,0,0|0,1,0]=2 55 B9R1.15 CSC1=CC=CC=C1O HMDB0041281 [0,1,0,0,0,0|2,1,0]=4 56 B7R0.3 COC(=O)CCC=C HMDB0040328 [0,0,1,0,0,0|2,0,1]=4 57 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [0,0,0,0,1,0|2,0,1]=4 58 B7R1.1 CCC1=CC=CO1 HMDB0040587 [0,0,0,0,1,0|2,0,0]=3 59 B7R1.1 CCC1=CC=CS1 HMDB0035384 [0,0,0,0,1,0|2,0,0]=3 60 B7R1.1 CCC1=COC=C1 HMDB0040588 [0,0,0,0,1,0|2,0,0]=3 61 B7R1.1 CCC1=CSC=C1 HMDB0035385 [0,0,0,0,1,0|2,0,0]=3 62 B7R1.1 CCC1=NC=CS1 HMDB0040036 [0,0,0,0,1,0|2,0,0]=3 63 B7R1.1 CSC1=CSC=C1 HMDB0032939 [0,0,0,0,1,0|1,1,0]=3 64 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [0,0,0,0,1,0|2,0,1]=4 65 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [0,0,0,0,1,0|3,0,0]=4 66 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [0,0,0,0,1,0|3,0,0]=4 67 B7R1.1 OCC1=CC=CO1 HMDB0013742 [0,0,0,0,1,0|3,0,0]=4 68 B7R1.1 OCC1=CC=CS1 HMDB0032993 [0,0,0,0,1,0|3,0,0]=4 69 B7R1.1 OCC1=CSC=C1 HMDB0041504 [0,0,0,0,1,0|3,0,0]=4 70 B7R1.1 SCC1=CC=CO1 HMDB0032915 [0,0,0,0,1,0|3,0,0]=4 71 B7R1.1 SCC1=CC=CS1 HMDB0031853 [0,0,0,0,1,0|3,0,0]=4 72 B6R0.6 C/C=C/C=C\C=O HMDB0034729 [1,0,1,0,0,0|2,0,0]=4 73 B6R0.6 C/C=C/S/C=C/C HMDB0040234 [1,0,1,0,0,0|2,0,0]=4 74 B6R1.1 C1=CN=CC=N1 HMDB0034176 [2,0,0,0,0,0|0,0,0]=2 75 B6R1.1 [C]1=CC=CC=C1 HMDB0031789 [2,0,0,0,0,0|2,0,0]=4 76 B6R1.1 [C]1=CC=CC=C1 HMDB0031790 [2,0,0,0,0,0|2,0,0]=4 77 B6R1.1 [C]1=CC=CC=C1 HMDB0031807 [2,0,0,0,0,0|2,0,0]=4 78 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [0,1,1,0,0,0|2,0,0]=4 79 B8R1.3 CC1=CC=C(C)C=C1 HMDB0031461 [1,1,0,0,0,0|2,0,0]=4 80 B8R1.3 CC1=CN=C(C)C=N1 HMDB0035289 [1,1,0,0,0,0|0,0,0]=2 81 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [1,1,0,0,0,0|1,0,0]=3 82 B8R1.4 CC1=CC=CC(C)=N1 HMDB0032972 [1,1,0,0,0,0|1,0,0]=3 83 B8R1.4 CC1=CN=CC(C)=N1 HMDB0035248 [1,1,0,0,0,0|0,0,0]=2 84 B8R1.4 OC1=CC(O)=CC=C1 HMDB0032037 [1,1,0,0,0,0|2,0,0]=4 85 B8R1.5 CC1=C(C)N=CC=N1 HMDB0032971 [1,1,0,0,0,0|0,0,0]=2 86 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [1,1,0,0,0,0|2,0,0]=4 87 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [1,1,0,0,0,0|2,0,0]=4 88 B8R1.5 OC1=CC=COC1=O HMDB0032994 [1,1,0,0,0,0|2,0,0]=4 89 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [0,1,0,0,1,0|2,0,0]=4 90 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [0,1,0,0,1,0|2,0,0]=4 91 B8R1.1 CCC1=CN=C(C)O1 HMDB0037859 [0,1,0,0,1,0|2,0,0]=4 92 B8R1.1 CCC1=CN=C(C)S1 HMDB0040096 [0,1,0,0,1,0|2,0,0]=4 93 B8R1.1 CCC1=COC(C)=N1 HMDB0037838 [0,1,0,0,1,0|2,0,0]=4 94 B8R1.1 CCC1=CSC(C)=N1 HMDB0029731 [0,1,0,0,1,0|2,0,0]=4 95 B8R1.1 CCC1=NC(C)=CO1 HMDB0037837 [0,1,0,0,1,0|2,0,0]=4 96 B8R1.1 CCC1=NC(C)=CS1 HMDB0029730 [0,1,0,0,1,0|2,0,0]=4 97 B8R1.1 CCC1=NC=C(C)O1 HMDB0037858 [0,1,0,0,1,0|2,0,0]=4 98 B8R1.1 COC1=CN=C(C)S1 HMDB0037178 [0,1,0,0,1,0|1,0,0]=3 99 B8R1.1 CSC1=CC=C(C)O1 HMDB0041566 [0,1,0,0,1,0|1,1,0]=4 100 B8R1.1 CSC1=CC=C(C)S1 HMDB0040259 [0,1,0,0,1,0|1,1,0]=4 101 B8R1.7 CC(=O)C1=CC=CN1 HMDB0035882 [0,1,0,0,1,0|1,0,1]=4 102 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [0,1,0,0,1,0|2,0,0]=4 103 B8R1.7 CC(=O)C1=CC=CS1 HMDB0033133 [0,1,0,0,1,0|2,0,0]=4 104 B8R1.7 CC(=O)C1=CSC=C1 HMDB0033134 [0,1,0,0,1,0|2,0,0]=4 105 B8R1.7 CC(=O)C1=NC=CO1 HMDB0038175 [0,1,0,0,1,0|2,0,0]=4 106 B8R1.7 CC(=O)C1=NC=CS1 HMDB0032964 [0,1,0,0,1,0|2,0,0]=4 107 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [0,1,0,0,1,0|2,0,0]=4 108 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [0,1,0,0,1,0|2,0,0]=4 109 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [0,1,0,0,1,0|2,0,0]=4 110 B8R1.8 CCCC1=CC=CS1 HMDB0033160 [0,1,0,0,1,0|2,0,0]=4 111 B8R1.8 CCOC1=NC=CS1 HMDB0041282 [0,1,0,0,1,0|1,0,0]=3 112 B8R1.8 COCC1=CC=CO1 HMDB0034247 [0,1,0,0,1,0|1,0,0]=3 113 B8R1.8 CSCC1=CC=CO1 HMDB0032916 [0,1,0,0,1,0|1,1,0]=4 114 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [0,1,0,0,1,0|1,1,0]=4 115 B8R1.11 CCC1=C(C)N=CO1 HMDB0037863 [0,1,0,0,1,0|2,0,0]=4 116 B8R1.11 CCC1=C(C)N=CS1 HMDB0029732 [0,1,0,0,1,0|2,0,0]=4 117 B8R1.11 CCC1=C(C)SC=N1 HMDB0040062 [0,1,0,0,1,0|2,0,0]=4 118 B8R1.11 CSC1=C(C)OC=C1 HMDB0036610 [0,1,0,0,1,0|1,1,0]=4 119 B10R1.1 C/C=C/C1=NC=C(C)N=C1 HMDB0039997 [0,2,0,0,0,0|1,0,0]=3 120 B10R1.1 CC1=CN=C(CC=C)C=N1 HMDB0039993 [0,2,0,0,0,0|1,0,1]=4 121 B10R1.1 CCCC1=NC=C(C)N=C1 HMDB0040000 [0,2,0,0,0,0|1,0,0]=3 122 B10R1.1 CCOC1=CC=C(O)C=C1 HMDB0032036 [0,2,0,0,0,0|2,0,0]=4 123 B10R1.1 CCOC1=NC=C(C)N=C1 HMDB0040142 [0,2,0,0,0,0|0,0,0]=2 124 B10R1.3 CCC1=CN=C(CC)C=N1 HMDB0036808 [0,2,0,0,0,0|1,0,0]=3 125 B10R1.3 COC1=CC=C(C=O)C=C1 HMDB0029686 [0,2,0,0,0,0|2,0,0]=4 126 B10R1.3 COC1=CC=C(CO)C=C1 HMDB0034241 [0,2,0,0,0,0|2,0,0]=4 127 B10R1.3 COC1=CC=C(OC)C=C1 HMDB0029671 [0,2,0,0,0,0|2,0,0]=4 128 B10R1.13 CC(=O)C1=NC=C(C)C=C1 HMDB0040222 [0,2,0,0,0,0|2,0,0]=4 129 B10R1.13 CC(C)C1=NC=C(C)N=C1 HMDB0037151 [0,2,0,0,0,0|1,0,0]=3 130 B10R1.25 CC1=CN=C(C=C)C(C)=N1 HMDB0034891 [0,2,0,0,0,0|1,0,1]=4 131 B10R1.25 CCC1=C(C)N=C(C)C=N1 HMDB0040299 [0,2,0,0,0,0|1,0,0]=3 132 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [0,2,0,0,0,0|2,0,0]=4 133 B10R1.25 COC1=C(C)N=C(C)C=N1 HMDB0040911 [0,2,0,0,0,0|0,0,0]=2 134 B10R1.176 CCC1=CN=C(C)C(C)=N1 HMDB0029727 [0,2,0,0,0,0|1,0,0]=3 135 B10R1.10 C/C=C/C1=CN=CC(C)=N1 HMDB0039990 [0,2,0,0,0,0|1,0,0]=3 136 B10R1.10 CC1=NC(CC=C)=CN=C1 HMDB0039992 [0,2,0,0,0,0|1,0,1]=4 137 B10R1.10 CCOC1=CN=CC(C)=N1 HMDB0040144 [0,2,0,0,0,0|0,0,0]=2 138 B10R1.30 CCC1=NC(C)=CN=C1C HMDB0032276 [0,2,0,0,0,0|1,0,0]=3 139 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [0,2,0,0,0,0|2,0,0]=4 140 B10R1.30 COC1=CC(=O)C=CC1=O HMDB0032576 [0,2,0,0,0,0|2,0,0]=4 141 B10R1.113 CC(=O)C1=CC=CC(C)=N1 HMDB0037072 [0,2,0,0,0,0|2,0,0]=4 142 B10R1.113 CC(=O)C1=NC=CC(C)=C1 HMDB0037071 [0,2,0,0,0,0|2,0,0]=4 143 B10R1.172 CCC1=CN=CC(CC)=N1 HMDB0036809 [0,2,0,0,0,0|1,0,0]=3 144 B10R1.172 COC1=CC(C=O)=CC=C1 HMDB0031459 [0,2,0,0,0,0|2,0,0]=4 145 B10R1.172 COC1=CC(OC)=CC=C1 HMDB0029672 [0,2,0,0,0,0|2,0,0]=4 146 B10R1.15 COC(=O)C1=CC=CC=C1 HMDB0033968 [0,2,0,0,0,0|2,0,0]=4 147 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [0,2,0,0,0,0|1,0,0]=3 148 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [0,2,0,0,0,0|1,0,0]=3 149 B10R1.4 C/C=C/C1=C(C)N=CC=N1 HMDB0039991 [0,2,0,0,0,0|1,0,0]=3 150 B10R1.4 CC1=C(CC=C)N=CC=N1 HMDB0039994 [0,2,0,0,0,0|1,0,1]=4 151 B10R1.4 CCCC1=C(C)N=CC=N1 HMDB0041252 [0,2,0,0,0,0|1,0,0]=3 152 B10R1.4 CCOC1=C(C)N=CC=N1 HMDB0031850 [0,2,0,0,0,0|0,0,0]=2 153 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [0,2,0,0,0,0|2,0,0]=4 154 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [0,2,0,0,0,0|2,0,0]=4 155 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [0,2,0,0,0,0|2,0,0]=4 156 B10R1.17 OCCOC1=CC=CC=C1 HMDB0041607 [0,2,0,0,0,0|2,0,0]=4 157 B10R1.18 CC(=O)OC1=CC=CC=C1 HMDB0040733 [0,2,0,0,0,0|2,0,0]=4 158 B10R1.18 CC(C)CC1=CC=CC=N1 HMDB0037291 [0,2,0,0,0,0|2,0,0]=4 159 B10R1.18 CC(C)CC1=CN=CC=C1 HMDB0037287 [0,2,0,0,0,0|2,0,0]=4 160 B10R1.20 CCC1=C(CC)N=CC=N1 HMDB0041253 [0,2,0,0,0,0|1,0,0]=3 161 B10R1.20 CCC1=C(OC)N=CC=N1 HMDB0040054 [0,2,0,0,0,0|0,0,0]=2 162 B10R1.20 COC1=CC=CC=C1C=C HMDB0036441 [0,2,0,0,0,0|2,0,0]=4 163 B10R1.20 COC1=CC=CC=C1C=O HMDB0033766 [0,2,0,0,0,0|2,0,0]=4 164 B10R1.20 COC1=CC=CC=C1OC HMDB0032139 [0,2,0,0,0,0|2,0,0]=4 165 B10R2.7 C1C=CC2=C1N=CC=N2 HMDB0040040 [0,1,0,1,0,0|1,0,0]=3 166 B6R1.2 CC1=CC=CN1 HMDB0033114 [1,0,0,0,1,0|0,0,1]=3 167 B6R1.2 CC1=CC=CS1 HMDB0033118 [1,0,0,0,1,0|1,0,0]=3 168 B6R1.2 CC1=CN=CS1 HMDB0033117 [1,0,0,0,1,0|1,0,0]=3 169 B6R1.2 CC1=CSC=C1 HMDB0033119 [1,0,0,0,1,0|1,0,0]=3 170 B6R1.2 CC1=CSC=N1 HMDB0033116 [1,0,0,0,1,0|1,0,0]=3 171 B6R1.2 CN1C=CC=C1 HMDB0033113 [1,0,0,0,1,0|2,0,0]=4 172 B6R1.2 SC1=CC=CS1 HMDB0029720 [1,0,0,0,1,0|1,1,0]=4