0 B9R1.15 CC1=C(C=C)N=CC=N1 HMDB0039989 [0,0,0,0,0,0|1,0,1]=2 1 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [0,0,0,0,0,0|4,0,0]=4 2 B9R1.15 CCC1=C(C)N=CC=N1 HMDB0041254 [0,0,0,0,0,0|1,0,0]=1 3 B9R1.15 CCC1=CC=CC=C1S HMDB0041361 [0,0,0,0,0,0|4,0,0]=4 4 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [0,0,0,0,0,0|0,1,0]=1 5 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [0,0,0,0,0,0|2,1,0]=3 6 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [0,0,0,0,0,0|3,1,0]=4 7 B9R1.15 CSC1=C(C)N=CC=N1 HMDB0032384 [0,0,0,0,0,0|0,0,0]=0 8 B9R1.15 CSC1=CC=CC=C1O HMDB0041281 [0,0,0,0,0,0|3,0,0]=3 9 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,0,0,0,0,0|2,0,0]=3 10 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [1,0,0,0,0,0|1,0,0]=2 11 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [1,0,0,0,0,0|2,1,0]=4 12 B8R1.2 COC1=CN=CC=N1 HMDB0033156 [1,0,0,0,0,0|0,1,0]=2 13 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [1,0,0,0,0,0|2,0,0]=3 14 B8R1.2 CSC1=CN=CC=N1 HMDB0033152 [1,0,0,0,0,0|0,0,0]=1 15 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [1,0,0,0,0,0|3,0,0]=4 16 B8R1.2 SCC1=CN=CC=N1 HMDB0036186 [1,0,0,0,0,0|2,0,0]=3 17 B8R1.5 CC1=C(C)N=CC=N1 HMDB0032971 [1,0,0,0,0,0|0,0,0]=1 18 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [1,0,0,0,0,0|2,0,0]=3 19 B10R1.4 C/C=C/C1=C(C)N=CC=N1 HMDB0039991 [0,1,0,0,0,0|1,0,0]=2 20 B10R1.4 CC1=C(CC=C)N=CC=N1 HMDB0039994 [0,1,0,0,0,0|1,0,1]=3 21 B10R1.4 CCCC1=C(C)N=CC=N1 HMDB0041252 [0,1,0,0,0,0|1,0,0]=2 22 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [0,1,0,0,0,0|3,0,0]=4 23 B10R1.4 CCOC1=C(C)N=CC=N1 HMDB0031850 [0,1,0,0,0,0|0,1,0]=2 24 B10R1.20 CCC1=C(CC)N=CC=N1 HMDB0041253 [0,1,0,0,0,0|1,0,0]=2 25 B10R1.20 CCC1=C(OC)N=CC=N1 HMDB0040054 [0,1,0,0,0,0|0,1,0]=2 26 B10R1.20 COC1=CC=CC=C1OC HMDB0032139 [0,1,0,0,0,0|2,1,0]=4 27 B10R1.25 CC1=CN=C(C=C)C(C)=N1 HMDB0034891 [0,1,0,0,0,0|1,0,1]=3 28 B10R1.25 CCC1=C(C)N=C(C)C=N1 HMDB0040299 [0,1,0,0,0,0|1,0,0]=2 29 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [0,1,0,0,0,0|2,1,0]=4 30 B10R1.25 COC1=C(C)N=C(C)C=N1 HMDB0040911 [0,1,0,0,0,0|0,1,0]=2 31 B10R1.30 CCC1=CC(O)=CC=C1C HMDB0038986 [0,1,0,0,0,0|3,0,0]=4 32 B10R1.30 CCC1=NC(C)=CN=C1C HMDB0032276 [0,1,0,0,0,0|1,0,0]=2 33 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [0,1,0,0,0,0|1,0,0]=2 34 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [0,1,0,0,0,0|3,0,0]=4 35 B10R2.7 C1C=CC2=C1N=CC=N2 HMDB0040040 [0,0,0,1,0,0|1,0,1]=3 36 B8R1.11 CC1=C(SC=N1)C=C HMDB0031858 [0,0,0,0,1,0|2,0,1]=4 37 B8R1.11 CCC1=C(C)N=CO1 HMDB0037863 [0,0,0,0,1,0|2,0,0]=3 38 B8R1.11 CCC1=C(C)N=CS1 HMDB0029732 [0,0,0,0,1,0|2,0,0]=3 39 B8R1.11 CCC1=C(C)SC=N1 HMDB0040062 [0,0,0,0,1,0|2,0,0]=3 40 B8R1.11 CSC1=C(C)OC=C1 HMDB0036610 [0,0,0,0,1,0|1,0,0]=2 41 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [2,0,0,0,0,0|2,0,0]=4 42 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [2,0,0,0,0,0|0,0,0]=2 43 B7R1.3 SC1=CC=CC=C1 HMDB0033746 [2,0,0,0,0,0|2,0,0]=4 44 B9R1.1 CC1=CN=C(C=C)C=N1 HMDB0037282 [1,1,0,0,0,0|1,0,1]=4 45 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [1,1,0,0,0,0|2,0,0]=4 46 B9R1.1 CCC1=NC=C(C)C=C1 HMDB0040041 [1,1,0,0,0,0|2,0,0]=4 47 B9R1.1 CCC1=NC=C(C)N=C1 HMDB0041568 [1,1,0,0,0,0|1,0,0]=3 48 B9R1.1 COC1=NC=C(C)N=C1 HMDB0040141 [1,1,0,0,0,0|0,1,0]=3 49 B9R1.1 CSC1=NC=C(C)N=C1 HMDB0040060 [1,1,0,0,0,0|0,0,0]=2 50 B9R1.2 CCC1=CN=CC(C)=N1 HMDB0041569 [1,1,0,0,0,0|1,0,0]=3 51 B9R1.2 COC1=CN=CC(C)=N1 HMDB0040143 [1,1,0,0,0,0|0,1,0]=3 52 B9R1.2 CSC1=CN=CC(C)=N1 HMDB0040061 [1,1,0,0,0,0|0,0,0]=2 53 B9R1.6 CC(=C)C1=CN=CC=N1 HMDB0037134 [1,1,0,0,0,0|1,0,0]=3 54 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [1,1,0,0,0,0|2,0,0]=4 55 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [1,1,0,0,0,0|2,0,0]=4 56 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [1,1,0,0,0,0|1,0,0]=3 57 B9R1.6 CC(C)C1=CN=CC=N1 HMDB0041570 [1,1,0,0,0,0|1,0,0]=3 58 B9R1.8 C/C=C/C1=CN=CC=N1 HMDB0040124 [1,1,0,0,0,0|1,0,0]=3 59 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,1,0,0,0,0|2,0,0]=4 60 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [1,1,0,0,0,0|1,0,0]=3 61 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,1,0,0,0,0|2,0,0]=4 62 B9R1.8 CSSC1=CC=CC=C1 HMDB0040939 [1,1,0,0,0,0|2,0,0]=4 63 B9R1.8 SCCC1=CN=CC=N1 HMDB0037169 [1,1,0,0,0,0|1,0,0]=3 64 B9R1.3 CC1=C(C)C(O)=CC=C1 HMDB0032148 [1,1,0,0,0,0|2,0,0]=4 65 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [1,1,0,0,0,0|2,0,0]=4 66 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [1,1,0,0,0,0|2,0,0]=4 67 B9R1.69 CC1=NC(C)=C(C)N=C1 HMDB0031844 [1,1,0,0,0,0|0,0,0]=2 68 B9R1.22 CCC1=C(C)N=C(C)O1 HMDB0037867 [0,1,0,0,1,0|2,0,0]=4 69 B9R1.22 CCC1=C(C)N=C(C)S1 HMDB0040070 [0,1,0,0,1,0|2,0,0]=4 70 B9R1.22 CCC1=C(C)OC(C)=N1 HMDB0037866 [0,1,0,0,1,0|2,0,0]=4 71 B9R1.22 CCC1=C(C)SC(C)=N1 HMDB0040069 [0,1,0,0,1,0|2,0,0]=4 72 B9R1.22 CSC1=C(C)OC(C)=C1 HMDB0040198 [0,1,0,0,1,0|1,0,0]=3 73 B9R1.33 CC1=C(CCO)SC=N1 HMDB0032985 [0,1,0,0,1,0|2,0,0]=4 74 B9R1.33 CSSC1=C(C)OC=C1 HMDB0040199 [0,1,0,0,1,0|1,0,0]=3 75 B9R1.41 CC(=O)C1=C(C)C=CO1 HMDB0034877 [0,1,0,0,1,0|2,0,0]=4 76 B9R1.41 CC(=O)C1=C(C)C=CS1 HMDB0041502 [0,1,0,0,1,0|2,0,0]=4 77 B11R1.81 C/C=C/C1=C(C)N=C(C)C=N1 HMDB0039987 [0,2,0,0,0,0|1,0,0]=3 78 B11R1.81 CC1=NC(C)=C(CC=C)N=C1 HMDB0039984 [0,2,0,0,0,0|1,0,1]=4 79 B11R1.81 CCCC1=C(C)N=C(C)C=N1 HMDB0039995 [0,2,0,0,0,0|1,0,0]=3 80 B11R1.86 CC(C)CC1=C(C)N=CC=N1 HMDB0036174 [0,2,0,0,0,0|1,0,0]=3 81 B11R1.182 C/C=C/C1=C(C)N=CC(C)=N1 HMDB0039986 [0,2,0,0,0,0|1,0,0]=3 82 B11R1.182 CC1=NC(CC=C)=C(C)N=C1 HMDB0039983 [0,2,0,0,0,0|1,0,1]=4 83 B11R1.182 CCCC1=C(C)N=CC(C)=N1 HMDB0031841 [0,2,0,0,0,0|1,0,0]=3 84 B11R1.37 CCC1=C(CC)N=C(C)C=N1 HMDB0041345 [0,2,0,0,0,0|1,0,0]=3 85 B11R1.37 CCC1=NC(C)=CN=C1C=C HMDB0034892 [0,2,0,0,0,0|1,0,1]=4 86 B11R1.53 CCC1=NC=CN=C1C(C)=O HMDB0029410 [0,2,0,0,0,0|1,0,0]=3 87 B11R1.53 COC1=NC=CN=C1C(C)C HMDB0040340 [0,2,0,0,0,0|0,1,0]=3 88 B11R1.166 CC(=O)C1=C(C)N=C(C)C=N1 HMDB0039999 [0,2,0,0,0,0|1,0,0]=3 89 B11R1.279 CCC1=NC(C)=C(CC)N=C1 HMDB0036132 [0,2,0,0,0,0|1,0,0]=3 90 B11R1.167 CC(=O)C1=C(C)N=CC(C)=N1 HMDB0039998 [0,2,0,0,0,0|1,0,0]=3 91 B11R1.280 CCC1=NC(CC)=C(C)N=C1 HMDB0032946 [0,2,0,0,0,0|1,0,0]=3 92 B11R2.20 C1CCC2=C(C1)N=CC=N2 HMDB0033154 [0,1,0,1,0,0|1,0,0]=3 93 B11R2.1 CC1CCC2=C1N=CC=N2 HMDB0037149 [0,1,0,1,0,0|1,0,0]=3 94 B11R2.36 CC1=NC2=C(CCC2)N=C1 HMDB0037148 [0,1,0,1,0,0|1,0,0]=3 95 B7R1.1 CCC1=CC=CO1 HMDB0040587 [1,0,0,0,1,0|2,0,0]=4 96 B7R1.1 CCC1=CC=CS1 HMDB0035384 [1,0,0,0,1,0|2,0,0]=4 97 B7R1.1 CCC1=COC=C1 HMDB0040588 [1,0,0,0,1,0|2,0,0]=4 98 B7R1.1 CCC1=CSC=C1 HMDB0035385 [1,0,0,0,1,0|2,0,0]=4 99 B7R1.1 CCC1=NC=CS1 HMDB0040036 [1,0,0,0,1,0|2,0,0]=4 100 B7R1.1 CSC1=CSC=C1 HMDB0032939 [1,0,0,0,1,0|1,0,0]=3 101 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [1,0,0,0,1,0|1,0,0]=3 102 B7R1.4 CC1=C(C)N=CO1 HMDB0032970 [1,0,0,0,1,0|1,0,0]=3 103 B7R1.4 CC1=C(C)N=CS1 HMDB0032976 [1,0,0,0,1,0|1,0,0]=3 104 B7R1.4 CC1=C(S)C=CO1 HMDB0036611 [1,0,0,0,1,0|1,0,0]=3 105 B7R1.4 CC1=C(S)C=CS1 HMDB0039787 [1,0,0,0,1,0|1,0,0]=3 106 B7R1.4 CC1=CSC=C1C HMDB0032980 [1,0,0,0,1,0|2,0,0]=4