0 B9R1.8 C/C=C/C1=CN=CC=N1 HMDB0040124 [0,0,0,0,0,0|0,0,2]=2 1 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [0,0,0,0,0,0|1,0,0]=1 2 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [0,0,0,0,0,0|0,0,0]=0 3 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [0,0,0,0,0,0|3,0,0]=3 4 B9R1.8 CSSC1=CC=CC=C1 HMDB0040939 [0,0,0,0,0,0|4,0,0]=4 5 B9R1.8 N#CCC1=CC=CC=C1 HMDB0034171 [0,0,0,0,0,0|3,0,1]=4 6 B9R1.8 OCCC1=CC=CC=C1 HMDB0033944 [0,0,0,0,0,0|3,0,0]=3 7 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [0,0,0,0,0,0|3,0,0]=3 8 B9R1.8 SCCC1=CN=CC=N1 HMDB0037169 [0,0,0,0,0,0|1,0,0]=1 9 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,0,0,0,0,0|1,0,0]=2 10 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [1,0,0,0,0,0|0,0,0]=1 11 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [1,0,0,0,0,0|3,0,0]=4 12 B8R1.2 COC1=CN=CC=N1 HMDB0033156 [1,0,0,0,0,0|1,0,0]=2 13 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [1,0,0,0,0,0|3,0,0]=4 14 B8R1.2 CSC1=CN=CC=N1 HMDB0033152 [1,0,0,0,0,0|1,0,0]=2 15 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [1,0,0,0,0,0|3,0,0]=4 16 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [1,0,0,0,0,0|3,0,0]=4 17 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [1,0,0,0,0,0|2,0,0]=3 18 B8R1.2 SCC1=CN=CC=N1 HMDB0036186 [1,0,0,0,0,0|1,0,0]=2 19 B10R1.1 C/C=C/C1=NC=C(C)N=C1 HMDB0039997 [0,1,0,0,0,0|0,0,2]=3 20 B10R1.1 CC1=CN=C(CC=C)C=N1 HMDB0039993 [0,1,0,0,0,0|0,0,2]=3 21 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [0,1,0,0,0,0|2,0,0]=3 22 B10R1.1 CCCC1=NC=C(C)N=C1 HMDB0040000 [0,1,0,0,0,0|0,0,0]=1 23 B10R1.1 CCOC1=CC=C(O)C=C1 HMDB0032036 [0,1,0,0,0,0|3,0,0]=4 24 B10R1.1 CCOC1=NC=C(C)N=C1 HMDB0040142 [0,1,0,0,0,0|1,0,0]=2 25 B10R1.4 C/C=C/C1=C(C)N=CC=N1 HMDB0039991 [0,1,0,0,0,0|0,0,2]=3 26 B10R1.4 CC1=C(CC=C)N=CC=N1 HMDB0039994 [0,1,0,0,0,0|0,0,2]=3 27 B10R1.4 CCCC1=C(C)N=CC=N1 HMDB0041252 [0,1,0,0,0,0|0,0,0]=1 28 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [0,1,0,0,0,0|2,0,0]=3 29 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [0,1,0,0,0,0|2,0,0]=3 30 B10R1.4 CCOC1=C(C)N=CC=N1 HMDB0031850 [0,1,0,0,0,0|1,0,0]=2 31 B10R1.10 C/C=C/C1=CN=CC(C)=N1 HMDB0039990 [0,1,0,0,0,0|0,0,2]=3 32 B10R1.10 CC1=NC(CC=C)=CN=C1 HMDB0039992 [0,1,0,0,0,0|0,0,2]=3 33 B10R1.10 CCOC1=CN=CC(C)=N1 HMDB0040144 [0,1,0,0,0,0|1,0,0]=2 34 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [0,1,0,0,0,0|3,0,0]=4 35 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,1,0,0,0,0|2,0,1]=4 36 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,1,0,0,0,0|2,0,0]=3 37 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [0,1,0,0,0,0|2,0,1]=4 38 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [0,1,0,0,0,0|1,0,0]=2 39 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [0,1,0,0,0,0|2,0,0]=3 40 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [0,1,0,0,0,0|2,0,0]=3 41 B10R1.17 CSSCC1=CC=CC=C1 HMDB0040590 [0,1,0,0,0,0|3,0,0]=4 42 B10R1.17 N#CCCC1=CC=CC=C1 HMDB0034236 [0,1,0,0,0,0|2,0,1]=4 43 B10R1.17 O=CCCC1=CC=CC=C1 HMDB0033716 [0,1,0,0,0,0|2,0,1]=4 44 B10R1.17 OCCCC1=CC=CC=C1 HMDB0033962 [0,1,0,0,0,0|2,0,0]=3 45 B10R1.17 OCCOC1=CC=CC=C1 HMDB0041607 [0,1,0,0,0,0|3,0,0]=4 46 B10R1.18 CC(C)CC1=CC=CC=N1 HMDB0037291 [0,1,0,0,0,0|1,0,0]=2 47 B10R1.18 CC(C)CC1=CN=CC=C1 HMDB0037287 [0,1,0,0,0,0|1,0,0]=2 48 B8R0.1 CCCC(=O)OCC=C HMDB0040591 [0,0,1,0,0,0|3,0,0]=4 49 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [0,0,1,0,0,0|2,0,0]=3 50 B8R0.4 CCC/C=C/C=C\CO HMDB0040151 [0,0,1,0,0,0|2,0,1]=4 51 B8R0.4 CCC/C=C/COC=O HMDB0038271 [0,0,1,0,0,0|3,0,0]=4 52 B10R2.7 C1C=CC2=C1N=CC=N2 HMDB0040040 [0,0,0,1,0,0|0,0,2]=3 53 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [0,0,0,0,1,0|1,0,0]=2 54 B8R1.8 CCCC1=CC=CS1 HMDB0033160 [0,0,0,0,1,0|1,0,0]=2 55 B8R1.8 CCOC1=NC=CS1 HMDB0041282 [0,0,0,0,1,0|2,0,0]=3 56 B8R1.8 COCC1=CC=CO1 HMDB0034247 [0,0,0,0,1,0|2,0,0]=3 57 B8R1.8 CSCC1=CC=CO1 HMDB0032916 [0,0,0,0,1,0|2,0,0]=3 58 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [0,0,0,0,1,0|2,0,0]=3 59 B7R0.1 CCCC/C=C/C=C HMDB0040966 [1,0,1,0,0,0|1,0,1]=4 60 B7R0.1 CCCC/C=C/C=O HMDB0033827 [1,0,1,0,0,0|1,0,1]=4 61 B7R0.7 CCCC(=O)/C=C/C HMDB0031488 [1,0,1,0,0,0|1,0,1]=4 62 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [2,0,0,0,0,0|2,0,0]=4 63 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [2,0,0,0,0,0|0,0,0]=2 64 B9R0.45 CCCC/C=C/C=C\C=O HMDB0031685 [0,1,1,0,0,0|2,0,0]=4 65 B9R1.1 CC1=CN=C(C=C)C=N1 HMDB0037282 [1,1,0,0,0,0|0,0,2]=4 66 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [1,1,0,0,0,0|2,0,0]=4 67 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [1,1,0,0,0,0|1,0,0]=3 68 B9R1.1 CCC1=NC=C(C)C=C1 HMDB0040041 [1,1,0,0,0,0|1,0,0]=3 69 B9R1.1 CCC1=NC=C(C)N=C1 HMDB0041568 [1,1,0,0,0,0|0,0,0]=2 70 B9R1.1 COC1=NC=C(C)N=C1 HMDB0040141 [1,1,0,0,0,0|1,0,0]=3 71 B9R1.1 CSC1=NC=C(C)N=C1 HMDB0040060 [1,1,0,0,0,0|1,0,0]=3 72 B9R1.2 CCC1=CN=CC(C)=N1 HMDB0041569 [1,1,0,0,0,0|0,0,0]=2 73 B9R1.2 COC1=CN=CC(C)=N1 HMDB0040143 [1,1,0,0,0,0|1,0,0]=3 74 B9R1.2 CSC1=CN=CC(C)=N1 HMDB0040061 [1,1,0,0,0,0|1,0,0]=3 75 B9R1.6 CC(=C)C1=CN=CC=N1 HMDB0037134 [1,1,0,0,0,0|0,0,1]=3 76 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [1,1,0,0,0,0|1,0,1]=4 77 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [1,1,0,0,0,0|1,0,1]=4 78 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [1,1,0,0,0,0|0,0,1]=3 79 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [1,1,0,0,0,0|2,0,0]=4 80 B9R1.6 CC(C)C1=CN=CC=N1 HMDB0041570 [1,1,0,0,0,0|0,0,0]=2 81 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,1,0,0,0,0|2,0,0]=4 82 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,1,0,0,0,0|2,0,0]=4 83 B9R1.15 CC1=C(C=C)N=CC=N1 HMDB0039989 [1,1,0,0,0,0|0,0,2]=4 84 B9R1.15 CCC1=C(C)N=CC=N1 HMDB0041254 [1,1,0,0,0,0|0,0,0]=2 85 B9R1.15 CCC1=CC=CC=C1S HMDB0041361 [1,1,0,0,0,0|2,0,0]=4 86 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [1,1,0,0,0,0|1,0,0]=3 87 B9R1.15 CSC1=C(C)N=CC=N1 HMDB0032384 [1,1,0,0,0,0|1,0,0]=3 88 B9R1.7 CCCC1=CN=C(C)O1 HMDB0037860 [0,1,0,0,1,0|1,0,0]=3 89 B9R1.7 CCCC1=COC(C)=N1 HMDB0037853 [0,1,0,0,1,0|1,0,0]=3 90 B9R1.7 CCCC1=NC(C)=CO1 HMDB0037854 [0,1,0,0,1,0|1,0,0]=3 91 B9R1.7 CCCC1=NC=C(C)O1 HMDB0037861 [0,1,0,0,1,0|1,0,0]=3 92 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,1,0,0,1,0|0,0,2]=4 93 B9R1.11 CCC(=O)C1=CC=CO1 HMDB0040280 [0,1,0,0,1,0|1,0,1]=4 94 B9R1.11 CCC(=O)C1=CC=CS1 HMDB0033159 [0,1,0,0,1,0|1,0,1]=4 95 B9R1.11 CCC(=O)C1=NC=CS1 HMDB0037168 [0,1,0,0,1,0|1,0,1]=4 96 B9R1.11 CCC(C)C1=NC=CS1 HMDB0037140 [0,1,0,0,1,0|1,0,0]=3 97 B9R1.12 CCCCC1=CC=CO1 HMDB0040272 [0,1,0,0,1,0|1,0,0]=3 98 B9R1.12 CCCCC1=CN=CO1 HMDB0038289 [0,1,0,0,1,0|1,0,0]=3 99 B9R1.12 CCCCC1=COC=N1 HMDB0038288 [0,1,0,0,1,0|1,0,0]=3 100 B9R1.12 CCOCC1=CC=CO1 HMDB0040445 [0,1,0,0,1,0|1,0,0]=3 101 B9R1.12 CCSCC1=CC=CO1 HMDB0039875 [0,1,0,0,1,0|1,0,0]=3 102 B9R1.12 CSSCC1=CC=CO1 HMDB0036807 [0,1,0,0,1,0|2,0,0]=4 103 B9R1.13 CC(=O)CC1=CC=CO1 HMDB0032917 [0,1,0,0,1,0|1,0,1]=4 104 B9R1.13 CC(C)CC1=NC=CS1 HMDB0031862 [0,1,0,0,1,0|1,0,0]=3 105 B9R1.33 CC1=C(CCO)SC=N1 HMDB0032985 [0,1,0,0,1,0|2,0,0]=4 106 B11R1.1 CCOCC1=CC=C(O)C=C1 HMDB0039956 [0,2,0,0,0,0|2,0,0]=4 107 B11R1.1 OCCCC1=CC=C(O)C=C1 HMDB0032599 [0,2,0,0,0,0|2,0,0]=4 108 B11R1.81 C/C=C/C1=C(C)N=C(C)C=N1 HMDB0039987 [0,2,0,0,0,0|0,0,2]=4 109 B11R1.81 CC1=NC(C)=C(CC=C)N=C1 HMDB0039984 [0,2,0,0,0,0|0,0,2]=4 110 B11R1.81 CCCC1=C(C)N=C(C)C=N1 HMDB0039995 [0,2,0,0,0,0|0,0,0]=2 111 B11R1.83 CCCC1=CC=C(OC)C=C1 HMDB0032626 [0,2,0,0,0,0|2,0,0]=4 112 B11R1.192 C/C=C/C1=NC(C)=C(C)N=C1 HMDB0039988 [0,2,0,0,0,0|0,0,2]=4 113 B11R1.192 CC1=C(C)N=C(CC=C)C=N1 HMDB0039985 [0,2,0,0,0,0|0,0,2]=4 114 B11R1.192 CCCC1=NC(C)=C(C)N=C1 HMDB0039996 [0,2,0,0,0,0|0,0,0]=2 115 B11R1.17 CCOCC1=CC=CC=C1O HMDB0040449 [0,2,0,0,0,0|2,0,0]=4 116 B11R1.86 CC(C)CC1=C(C)N=CC=N1 HMDB0036174 [0,2,0,0,0,0|0,0,0]=2 117 B11R1.182 C/C=C/C1=C(C)N=CC(C)=N1 HMDB0039986 [0,2,0,0,0,0|0,0,2]=4 118 B11R1.182 CC1=NC(CC=C)=C(C)N=C1 HMDB0039983 [0,2,0,0,0,0|0,0,2]=4 119 B11R1.182 CCCC1=C(C)N=CC(C)=N1 HMDB0031841 [0,2,0,0,0,0|0,0,0]=2 120 B11R1.28 CCCCCC1=CN=CC=C1 HMDB0034886 [0,2,0,0,0,0|1,0,0]=3 121 B11R1.28 CCCCCC1=NC=CC=C1 HMDB0034893 [0,2,0,0,0,0|1,0,0]=3 122 B11R1.91 CC(C)COC1=CN=CC=N1 HMDB0032381 [0,2,0,0,0,0|0,0,0]=2 123 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,2,0,0,0,0|2,0,0]=4 124 B11R1.509 CC(C)(O)CC1=CC=CC=C1 HMDB0031570 [0,2,0,0,0,0|2,0,0]=4 125 B11R2.36 CC1=NC2=C(CCC2)N=C1 HMDB0037148 [0,1,0,1,0,0|0,0,0]=2 126 B11R2.20 C1CCC2=C(C1)N=CC=N2 HMDB0033154 [0,1,0,1,0,0|0,0,0]=2 127 B11R2.1 CC1CCC2=C1N=CC=N2 HMDB0037149 [0,1,0,1,0,0|0,0,0]=2 128 B7R1.1 CCC1=CC=CO1 HMDB0040587 [1,0,0,0,1,0|1,0,0]=3 129 B7R1.1 CCC1=CC=CS1 HMDB0035384 [1,0,0,0,1,0|1,0,0]=3 130 B7R1.1 CCC1=COC=C1 HMDB0040588 [1,0,0,0,1,0|1,0,0]=3 131 B7R1.1 CCC1=CSC=C1 HMDB0035385 [1,0,0,0,1,0|1,0,0]=3 132 B7R1.1 CCC1=NC=CS1 HMDB0040036 [1,0,0,0,1,0|1,0,0]=3 133 B7R1.1 CSC1=CSC=C1 HMDB0032939 [1,0,0,0,1,0|2,0,0]=4 134 B7R1.1 OCC1=CC=CO1 HMDB0013742 [1,0,0,0,1,0|2,0,0]=4 135 B7R1.1 OCC1=CC=CS1 HMDB0032993 [1,0,0,0,1,0|2,0,0]=4 136 B7R1.1 OCC1=CSC=C1 HMDB0041504 [1,0,0,0,1,0|2,0,0]=4 137 B7R1.1 SCC1=CC=CO1 HMDB0032915 [1,0,0,0,1,0|2,0,0]=4 138 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,0,0,0,1,0|2,0,0]=4