0 B9R1.69 CC1=C(N)C=C(N)C=C1 HMDB0041799 [0,0,0,0,0,0|4,0,0]=4 1 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [0,0,0,0,0,0|3,0,0]=3 2 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [0,0,0,0,0,0|3,0,0]=3 3 B9R1.69 CC1=NC(C)=C(C)N=C1 HMDB0031844 [0,0,0,0,0,0|0,0,0]=0 4 B8R1.3 CC1=CC=C(C)C=C1 HMDB0031461 [1,0,0,0,0,0|2,0,0]=3 5 B8R1.3 CC1=CN=C(C)C=N1 HMDB0035289 [1,0,0,0,0,0|0,0,0]=1 6 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [1,0,0,0,0,0|3,0,0]=4 7 B8R1.4 CC1=CC=CC(C)=N1 HMDB0032972 [1,0,0,0,0,0|1,0,0]=2 8 B8R1.4 CC1=CN=CC(C)=N1 HMDB0035248 [1,0,0,0,0,0|0,0,0]=1 9 B8R1.5 CC1=C(C)N=CC=N1 HMDB0032971 [1,0,0,0,0,0|0,0,0]=1 10 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [1,0,0,0,0,0|3,0,0]=4 11 B10R1.22 CC1=CC(C)=C(O)C(C)=C1 HMDB0032544 [0,1,0,0,0,0|3,0,0]=4 12 B10R1.25 CC1=CC(C)=C(C=O)C=C1 HMDB0032142 [0,1,0,0,0,0|2,0,1]=4 13 B10R1.25 CC1=CN=C(C=C)C(C)=N1 HMDB0034891 [0,1,0,0,0,0|0,0,1]=2 14 B10R1.25 CCC1=C(C)N=C(C)C=N1 HMDB0040299 [0,1,0,0,0,0|0,0,0]=1 15 B10R1.25 CCC1=C(O)C=C(C)C=C1 HMDB0038987 [0,1,0,0,0,0|3,0,0]=4 16 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [0,1,0,0,0,0|2,0,0]=3 17 B10R1.25 COC1=C(C)N=C(C)C=N1 HMDB0040911 [0,1,0,0,0,0|0,0,0]=1 18 B10R1.30 CCC1=C(O)C=CC(C)=C1 HMDB0038988 [0,1,0,0,0,0|3,0,0]=4 19 B10R1.30 CCC1=CC(O)=CC=C1C HMDB0038986 [0,1,0,0,0,0|3,0,0]=4 20 B10R1.30 CCC1=NC(C)=CN=C1C HMDB0032276 [0,1,0,0,0,0|0,0,0]=1 21 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [0,1,0,0,0,0|3,0,0]=4 22 B10R1.118 CC1=NC(C)=C(C)N=C1C HMDB0036584 [0,1,0,0,0,0|0,0,0]=1 23 B10R1.119 CC1=C(C)C(O)=C(C)C=C1 HMDB0029667 [0,1,0,0,0,0|2,0,0]=3 24 B10R1.176 CCC1=CC=C(O)C(C)=C1 HMDB0038984 [0,1,0,0,0,0|3,0,0]=4 25 B10R1.176 CCC1=CN=C(C)C(C)=N1 HMDB0029727 [0,1,0,0,0,0|0,0,0]=1 26 B8R0.9 C/C=C(/C)CCC(C)=O HMDB0031591 [0,0,1,0,0,0|2,0,1]=4 27 B8R1.18 CC1=CC(C)=C(C)O1 HMDB0029721 [0,0,0,0,1,0|1,0,0]=2 28 B8R1.18 CC1=CC(S)=C(C)O1 HMDB0040197 [0,0,0,0,1,0|2,0,0]=3 29 B8R1.18 CC1=NC(C)=C(C)O1 HMDB0040148 [0,0,0,0,1,0|1,0,0]=2 30 B8R1.18 CC1=NC(C)=C(C)S1 HMDB0033155 [0,0,0,0,1,0|1,0,0]=2 31 B8R1.18 CC1OC(=O)C(C)=C1 HMDB0039778 [0,0,0,0,1,0|2,0,1]=4 32 B8R1.18 CC1OC(C)=CC1=O HMDB0032233 [0,0,0,0,1,0|2,0,1]=4 33 B8R1.18 CC1OC(C)C(C)=N1 HMDB0031199 [0,0,0,0,1,0|1,0,2]=4 34 B8R1.18 CC1SC(C)C(C)=N1 HMDB0038973 [0,0,0,0,1,0|1,0,2]=4 35 B8R1.50 CN1C(C)=CC=C1C HMDB0029722 [0,0,0,0,1,0|2,0,0]=3 36 B7R0.5 CC(=O)C(/C)=C\C=O HMDB0033569 [1,0,1,0,0,0|2,0,0]=4 37 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [2,0,0,0,0,0|2,0,0]=4 38 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [2,0,0,0,0,0|0,0,0]=2 39 B9R1.1 CC1=CC=C(CO)C=C1 HMDB0041609 [1,1,0,0,0,0|2,0,0]=4 40 B9R1.1 CC1=CN=C(C=C)C=N1 HMDB0037282 [1,1,0,0,0,0|0,0,1]=3 41 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [1,1,0,0,0,0|1,0,0]=3 42 B9R1.1 CCC1=NC=C(C)C=C1 HMDB0040041 [1,1,0,0,0,0|1,0,0]=3 43 B9R1.1 CCC1=NC=C(C)N=C1 HMDB0041568 [1,1,0,0,0,0|0,0,0]=2 44 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [1,1,0,0,0,0|2,0,0]=4 45 B9R1.1 COC1=NC=C(C)N=C1 HMDB0040141 [1,1,0,0,0,0|0,0,0]=2 46 B9R1.1 CSC1=NC=C(C)N=C1 HMDB0040060 [1,1,0,0,0,0|0,0,0]=2 47 B9R1.2 CCC1=CN=CC(C)=N1 HMDB0041569 [1,1,0,0,0,0|0,0,0]=2 48 B9R1.2 COC1=CN=CC(C)=N1 HMDB0040143 [1,1,0,0,0,0|0,0,0]=2 49 B9R1.2 CSC1=CN=CC(C)=N1 HMDB0040061 [1,1,0,0,0,0|0,0,0]=2 50 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [1,1,0,0,0,0|2,0,0]=4 51 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [1,1,0,0,0,0|2,0,0]=4 52 B9R1.15 CC1=C(C=C)N=CC=N1 HMDB0039989 [1,1,0,0,0,0|0,0,1]=3 53 B9R1.15 CCC1=C(C)N=CC=N1 HMDB0041254 [1,1,0,0,0,0|0,0,0]=2 54 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [1,1,0,0,0,0|0,0,0]=2 55 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [1,1,0,0,0,0|2,0,0]=4 56 B9R1.15 CSC1=C(C)N=CC=N1 HMDB0032384 [1,1,0,0,0,0|0,0,0]=2 57 B9R1.22 CC1=NC(C)=C(S1)C=C HMDB0037285 [0,1,0,0,1,0|1,0,1]=4 58 B9R1.22 CCC1=C(C)N=C(C)O1 HMDB0037867 [0,1,0,0,1,0|1,0,0]=3 59 B9R1.22 CCC1=C(C)N=C(C)S1 HMDB0040070 [0,1,0,0,1,0|1,0,0]=3 60 B9R1.22 CCC1=C(C)OC(C)=N1 HMDB0037866 [0,1,0,0,1,0|1,0,0]=3 61 B9R1.22 CCC1=C(C)SC(C)=N1 HMDB0040069 [0,1,0,0,1,0|1,0,0]=3 62 B9R1.22 CSC1=C(C)OC(C)=C1 HMDB0040198 [0,1,0,0,1,0|1,0,0]=3 63 B9R1.23 CCC1=NC(C)=C(C)O1 HMDB0037865 [0,1,0,0,1,0|1,0,0]=3 64 B9R1.23 CCC1=NC(C)=C(C)S1 HMDB0040068 [0,1,0,0,1,0|1,0,0]=3 65 B11R1.37 CCC1=C(CC)N=C(C)C=N1 HMDB0041345 [0,2,0,0,0,0|0,0,0]=2 66 B11R1.37 CCC1=NC(C)=CN=C1C=C HMDB0034892 [0,2,0,0,0,0|0,0,1]=3 67 B11R1.81 C/C=C/C1=C(C)N=C(C)C=N1 HMDB0039987 [0,2,0,0,0,0|0,0,0]=2 68 B11R1.81 CC1=NC(C)=C(CC=C)N=C1 HMDB0039984 [0,2,0,0,0,0|0,0,0]=2 69 B11R1.81 CCCC1=C(C)N=C(C)C=N1 HMDB0039995 [0,2,0,0,0,0|0,0,0]=2 70 B11R1.166 CC(=O)C1=C(C)C=C(C)C=C1 HMDB0032140 [0,2,0,0,0,0|2,0,0]=4 71 B11R1.166 CC(=O)C1=C(C)N=C(C)C=N1 HMDB0039999 [0,2,0,0,0,0|0,0,0]=2 72 B11R1.277 CC1=CC(C)=C(C=O)C=C1C HMDB0032015 [0,2,0,0,0,0|2,0,0]=4 73 B11R1.279 CCC1=NC(C)=C(CC)N=C1 HMDB0036132 [0,2,0,0,0,0|0,0,0]=2 74 B11R1.72 CC1=C(C)C(C=O)=C(C)C=C1 HMDB0032014 [0,2,0,0,0,0|2,0,0]=4 75 B11R1.167 CC(=O)C1=C(C)N=CC(C)=N1 HMDB0039998 [0,2,0,0,0,0|0,0,0]=2 76 B11R1.182 C/C=C/C1=C(C)N=CC(C)=N1 HMDB0039986 [0,2,0,0,0,0|0,0,0]=2 77 B11R1.182 CC1=NC(CC=C)=C(C)N=C1 HMDB0039983 [0,2,0,0,0,0|0,0,0]=2 78 B11R1.182 CCCC1=C(C)N=CC(C)=N1 HMDB0031841 [0,2,0,0,0,0|0,0,0]=2 79 B11R1.280 CCC1=NC(CC)=C(C)N=C1 HMDB0032946 [0,2,0,0,0,0|0,0,0]=2 80 B11R1.192 C/C=C/C1=NC(C)=C(C)N=C1 HMDB0039988 [0,2,0,0,0,0|0,0,0]=2 81 B11R1.192 CC1=C(C)N=C(CC=C)C=N1 HMDB0039985 [0,2,0,0,0,0|0,0,0]=2 82 B11R1.192 CCCC1=NC(C)=C(C)N=C1 HMDB0039996 [0,2,0,0,0,0|0,0,0]=2 83 B11R2.36 CC1=NC2=C(CCC2)N=C1 HMDB0037148 [0,1,0,1,0,0|0,0,0]=2 84 B11R2.36 CC1=NC=C2CSCC2=N1 HMDB0041565 [0,1,0,1,0,0|2,0,0]=4 85 B7R1.2 CC1=CC(C)=CO1 HMDB0032965 [1,0,0,0,1,0|1,0,0]=3 86 B7R1.2 CC1=CC(C)=CS1 HMDB0032978 [1,0,0,0,1,0|1,0,0]=3 87 B7R1.2 CC1=CC(S)=CO1 HMDB0039798 [1,0,0,0,1,0|2,0,0]=4 88 B7R1.2 CC1=CC(S)=CS1 HMDB0039788 [1,0,0,0,1,0|2,0,0]=4 89 B7R1.2 CC1=CC=C(C)N1 HMDB0032973 [1,0,0,0,1,0|1,0,1]=4 90 B7R1.2 CC1=CC=C(C)O1 HMDB0033182 [1,0,0,0,1,0|2,0,0]=4 91 B7R1.2 CC1=CC=C(C)S1 HMDB0032979 [1,0,0,0,1,0|2,0,0]=4 92 B7R1.2 CC1=CN=C(C)O1 HMDB0032969 [1,0,0,0,1,0|1,0,0]=3 93 B7R1.2 CC1=CN=C(C)S1 HMDB0032975 [1,0,0,0,1,0|1,0,0]=3 94 B7R1.2 CC1=NC(C)=CO1 HMDB0032968 [1,0,0,0,1,0|1,0,0]=3 95 B7R1.2 CC1=NC(C)=CS1 HMDB0032974 [1,0,0,0,1,0|1,0,0]=3 96 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [1,0,0,0,1,0|2,0,0]=4 97 B7R1.4 CC1=CSC=C1C HMDB0032980 [1,0,0,0,1,0|1,0,0]=3