0 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [0,0,0,0,0,0|2,0,1]=3 1 B9R1.15 CCC1=C(C)N=CC=N1 HMDB0041254 [0,0,0,0,0,0|3,0,0]=3 2 B9R1.15 CCC1=CC=CC=C1S HMDB0041361 [0,0,0,0,0,0|0,0,0]=0 3 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [0,0,0,0,0,0|4,0,0]=4 4 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [0,0,0,0,0,0|2,0,0]=2 5 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [0,0,0,0,0,0|1,0,0]=1 6 B9R1.15 CSC1=C(C)N=CC=N1 HMDB0032384 [0,0,0,0,0,0|4,0,0]=4 7 B9R1.15 CSC1=CC=CC=C1O HMDB0041281 [0,0,0,0,0,0|1,1,0]=2 8 B9R1.15 OC1=CC=CC=C1C=O HMDB0034170 [0,0,0,0,0,0|1,1,1]=3 9 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [1,0,0,0,0,0|0,0,2]=3 10 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [1,0,0,0,0,0|0,0,2]=3 11 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,0,0,0,0,0|1,0,0]=2 12 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [1,0,0,0,0,0|2,0,0]=3 13 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [1,0,0,0,0,0|1,0,0]=2 14 B8R1.2 COC1=CN=CC=N1 HMDB0033156 [1,0,0,0,0,0|3,0,0]=4 15 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [1,0,0,0,0,0|1,0,0]=2 16 B8R1.2 CSC1=CN=CC=N1 HMDB0033152 [1,0,0,0,0,0|3,0,0]=4 17 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [1,0,0,0,0,0|1,0,0]=2 18 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [1,0,0,0,0,0|1,0,0]=2 19 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [1,0,0,0,0,0|2,0,0]=3 20 B8R1.2 SCC1=CN=CC=N1 HMDB0036186 [1,0,0,0,0,0|3,0,0]=4 21 B8R1.5 CC1=C(C)N=CC=N1 HMDB0032971 [1,0,0,0,0,0|3,0,0]=4 22 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [1,0,0,0,0,0|0,0,0]=1 23 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [1,0,0,0,0,0|1,1,0]=3 24 B8R1.5 OC1=CC=COC1=O HMDB0032994 [1,0,0,0,0,0|2,1,0]=4 25 B10R1.2 CCC1=C(O)C(=O)C=CO1 HMDB0031735 [0,1,0,0,0,0|1,1,0]=3 26 B10R1.2 CCC1=C(O)C(O)=CC=C1 HMDB0040177 [0,1,0,0,0,0|0,1,0]=2 27 B10R1.4 CCCC1=C(C)N=CC=N1 HMDB0041252 [0,1,0,0,0,0|3,0,0]=4 28 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [0,1,0,0,0,0|1,0,0]=2 29 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [0,1,0,0,0,0|0,1,0]=2 30 B10R1.4 CCOC1=C(C)N=CC=N1 HMDB0031850 [0,1,0,0,0,0|3,0,0]=4 31 B10R1.20 CCC1=C(CC)N=CC=N1 HMDB0041253 [0,1,0,0,0,0|3,0,0]=4 32 B10R1.20 CCC1=C(OC)N=CC=N1 HMDB0040054 [0,1,0,0,0,0|2,1,0]=4 33 B10R1.20 COC1=CC=CC=C1C=C HMDB0036441 [0,1,0,0,0,0|2,0,0]=3 34 B10R1.20 COC1=CC=CC=C1C=O HMDB0033766 [0,1,0,0,0,0|1,1,0]=3 35 B10R1.20 COC1=CC=CC=C1OC HMDB0032139 [0,1,0,0,0,0|1,1,0]=3 36 B10R1.25 CC1=CC(C)=C(C=O)C=C1 HMDB0032142 [0,1,0,0,0,0|2,0,1]=4 37 B10R1.25 CC1=CC(O)=C(C=O)C=C1 HMDB0032603 [0,1,0,0,0,0|1,1,1]=4 38 B10R1.25 CCC1=C(C)N=C(C)C=N1 HMDB0040299 [0,1,0,0,0,0|3,0,0]=4 39 B10R1.25 CCC1=C(O)C=C(C)C=C1 HMDB0038987 [0,1,0,0,0,0|0,1,0]=2 40 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [0,1,0,0,0,0|2,0,0]=3 41 B10R1.30 CCC1=C(O)C=CC(C)=C1 HMDB0038988 [0,1,0,0,0,0|0,1,0]=2 42 B10R1.30 CCC1=CC(O)=CC=C1C HMDB0038986 [0,1,0,0,0,0|1,0,0]=2 43 B10R1.30 CCC1=NC(C)=CN=C1C HMDB0032276 [0,1,0,0,0,0|3,0,0]=4 44 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [0,1,0,0,0,0|1,1,0]=3 45 B10R1.30 COC1=CC(=O)C=CC1=O HMDB0032576 [0,1,0,0,0,0|1,1,0]=3 46 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,1,0,0,0,0|1,0,1]=3 47 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,1,0,0,0,0|0,1,1]=3 48 B10R1.61 CC(=O)C1=CC=NC=C1C HMDB0040224 [0,1,0,0,0,0|2,0,1]=4 49 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [0,1,0,0,0,0|1,0,0]=2 50 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [0,1,0,0,0,0|0,1,0]=2 51 B10R1.61 NC(=O)C1=CC=CC=C1N HMDB0033947 [0,1,0,0,0,0|2,0,1]=4 52 B8R0.4 CC/C=C/C/C=C\CO HMDB0040146 [0,0,1,0,0,0|0,1,2]=4 53 B8R0.4 CC/C=C/C=C/CCO HMDB0040149 [0,0,1,0,0,0|0,1,2]=4 54 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [0,0,1,0,0,0|0,1,1]=3 55 B8R0.4 CCC/C=C/C=C\CO HMDB0040151 [0,0,1,0,0,0|0,1,2]=4 56 B10R2.7 O1C=CC2=C1C=CC=C2 HMDB0032929 [0,0,0,1,0,0|0,1,2]=4 57 B10R2.7 S1C=NC2=CC=CC=C12 HMDB0032930 [0,0,0,1,0,0|1,0,1]=3 58 B8R1.11 CCC1=C(C)N=CO1 HMDB0037863 [0,0,0,0,1,0|3,0,0]=4 59 B8R1.11 CCC1=C(C)N=CS1 HMDB0029732 [0,0,0,0,1,0|3,0,0]=4 60 B8R1.11 CCC1=C(C)SC=N1 HMDB0040062 [0,0,0,0,1,0|3,0,0]=4 61 B8R1.11 CSC1=C(C)OC=C1 HMDB0036610 [0,0,0,0,1,0|3,0,0]=4 62 B7R0.1 CC/C=C/C=C/CO HMDB0032301 [1,0,1,0,0,0|0,1,1]=4 63 B7R0.1 CCCC/C=C/C=C HMDB0040966 [1,0,1,0,0,0|0,0,2]=4 64 B7R0.1 O=C/C=C/C=C\C=O HMDB0031180 [1,0,1,0,0,0|1,1,0]=4 65 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [1,0,1,0,0,0|1,1,0]=4 66 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [2,0,0,0,0,0|0,0,0]=2 67 B7R1.3 CC1=CC=CCC1 HMDB0031532 [2,0,0,0,0,0|0,0,2]=4 68 B7R1.3 CC1=CCCC=C1 HMDB0032395 [2,0,0,0,0,0|0,0,2]=4 69 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [2,0,0,0,0,0|2,0,0]=4 70 B7R1.3 SC1=CC=CC=C1 HMDB0033746 [2,0,0,0,0,0|0,0,0]=2 71 B9R0.5 CCOC(=O)/C=C/C=C/C HMDB0040463 [0,1,1,0,0,0|1,1,0]=4 72 B9R0.45 CC/C=C\C/C=C\CC=O HMDB0031152 [0,1,1,0,0,0|0,1,1]=4 73 B9R0.45 CC/C=C\C=C/C=C\C=O HMDB0032441 [0,1,1,0,0,0|0,1,0]=3 74 B9R0.45 CC/C=C\CC/C=C/C=O HMDB0033857 [0,1,1,0,0,0|0,1,1]=4 75 B9R0.45 CC/C=C\CC/C=C\C=O HMDB0031261 [0,1,1,0,0,0|0,1,1]=4 76 B9R0.45 CCCC/C=C/C=C\C=O HMDB0031685 [0,1,1,0,0,0|0,1,1]=4 77 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [1,1,0,0,0,0|1,0,1]=4 78 B9R1.1 CC1=CC=C(CO)C=C1 HMDB0041609 [1,1,0,0,0,0|1,0,0]=3 79 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [1,1,0,0,0,0|0,0,0]=2 80 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [1,1,0,0,0,0|1,0,0]=3 81 B9R1.1 CCC1=NC=C(C)C=C1 HMDB0040041 [1,1,0,0,0,0|1,0,0]=3 82 B9R1.1 CCC1=NC=C(C)N=C1 HMDB0041568 [1,1,0,0,0,0|2,0,0]=4 83 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [1,1,0,0,0,0|1,0,0]=3 84 B9R1.1 COC1=CC=C(N)C=C1 HMDB0029300 [1,1,0,0,0,0|1,0,0]=3 85 B9R1.1 COC1=CC=C(O)C=C1 HMDB0029696 [1,1,0,0,0,0|1,0,0]=3 86 B9R1.1 NCC1=CC=C(O)C=C1 HMDB0032578 [1,1,0,0,0,0|1,0,0]=3 87 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [1,1,0,0,0,0|1,0,1]=4 88 B9R1.2 CCC1=CN=CC(C)=N1 HMDB0041569 [1,1,0,0,0,0|2,0,0]=4 89 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [1,1,0,0,0,0|0,0,1]=3 90 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [1,1,0,0,0,0|1,0,1]=4 91 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [1,1,0,0,0,0|1,0,1]=4 92 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [1,1,0,0,0,0|0,0,0]=2 93 B9R1.6 CC(C)C1=CN=CC=N1 HMDB0041570 [1,1,0,0,0,0|2,0,0]=4 94 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,1,0,0,0,0|0,0,0]=2 95 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,1,0,0,0,0|0,0,0]=2 96 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [1,1,0,0,0,0|1,0,1]=4 97 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [1,1,0,0,0,0|0,0,2]=4 98 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,1,0,0,0,0|1,0,0]=3 99 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [1,1,0,0,0,0|2,0,0]=4 100 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,1,0,0,0,0|0,0,0]=2 101 B9R1.8 CSSC1=CC=CC=C1 HMDB0040939 [1,1,0,0,0,0|1,0,0]=3 102 B9R1.8 N#CCC1=CC=CC=C1 HMDB0034171 [1,1,0,0,0,0|0,0,1]=3 103 B9R1.8 OCCC1=CC=CC=C1 HMDB0033944 [1,1,0,0,0,0|0,0,0]=2 104 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [1,1,0,0,0,0|0,0,0]=2 105 B9R1.8 SCCC1=CN=CC=N1 HMDB0037169 [1,1,0,0,0,0|2,0,0]=4 106 B9R1.3 CC1=C(C)C(O)=CC=C1 HMDB0032148 [1,1,0,0,0,0|0,1,0]=3 107 B9R1.3 CC1=C(O)C(=O)C=CO1 HMDB0030776 [1,1,0,0,0,0|1,1,0]=4 108 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [1,1,0,0,0,0|0,1,0]=3 109 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [1,1,0,0,0,0|0,0,0]=2 110 B9R1.3 OC1=C(Br)C=CC=C1Br HMDB0032080 [1,1,0,0,0,0|1,1,0]=4 111 B9R1.69 CC1=C(N)C=C(N)C=C1 HMDB0041799 [1,1,0,0,0,0|1,0,0]=3 112 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [1,1,0,0,0,0|0,1,0]=3 113 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [1,1,0,0,0,0|1,0,0]=3 114 B9R1.69 OC1=C(Br)C=C(Br)C=C1 HMDB0032079 [1,1,0,0,0,0|1,1,0]=4 115 B9R1.69 OC1=CC(=N)C=CC1=O HMDB0031713 [1,1,0,0,0,0|1,1,0]=4 116 B9R1.14 CCC1=CSC=C1CC HMDB0040236 [0,1,0,0,1,0|2,0,0]=4 117 B9R1.14 CCN1C=CC=C1C=O HMDB0036058 [0,1,0,0,1,0|1,1,0]=4 118 B11R1.159 CC(=O)C1=C(O)C(O)=CC=C1 HMDB0029658 [0,2,0,0,0,0|0,1,1]=4 119 B11R1.267 CCC1=CC=CC(CC)=C1N HMDB0032782 [0,2,0,0,0,0|1,0,0]=3 120 B11R1.267 COC1=CC=CC(OC)=C1O HMDB0034158 [0,2,0,0,0,0|1,1,0]=4 121 B11R1.17 CCOCC1=CC=CC=C1O HMDB0040449 [0,2,0,0,0,0|0,1,0]=3 122 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,2,0,0,0,0|1,0,1]=4 123 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [0,2,0,0,0,0|1,0,1]=4 124 B11R1.222 COC(=O)C1=CC=CC=C1O HMDB0034172 [0,2,0,0,0,0|0,1,1]=4 125 B11R1.53 CNC1=CC=CC=C1C(O)=O HMDB0032609 [0,2,0,0,0,0|1,1,0]=4 126 B11R1.53 COC1=CC=CC=C1C(C)=O HMDB0032569 [0,2,0,0,0,0|0,1,1]=4 127 B11R1.53 COC1=CC=CC=C1C(O)=O HMDB0032604 [0,2,0,0,0,0|1,1,0]=4 128 B11R1.53 OCC1=CC=CC=C1C(O)=O HMDB0032594 [0,2,0,0,0,0|1,1,0]=4 129 B11R1.166 CC(=O)C1=C(C)C=C(C)C=C1 HMDB0032140 [0,2,0,0,0,0|1,0,1]=4 130 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 HMDB0029659 [0,2,0,0,0,0|0,1,1]=4 131 B11R1.464 COC1=C(Cl)C=C(Cl)C=C1Cl HMDB0029643 [0,2,0,0,0,0|2,0,0]=4 132 B11R1.167 CC(=O)C1=C(O)C=CC(C)=C1 HMDB0032592 [0,2,0,0,0,0|0,1,1]=4 133 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 HMDB0032629 [0,2,0,0,0,0|0,1,1]=4 134 B11R1.167 CC(C)C1=C(O)C=CC(O)=C1 HMDB0032132 [0,2,0,0,0,0|0,1,0]=3 135 B11R1.280 CCC1=CC(OC)=C(O)C=C1 HMDB0040175 [0,2,0,0,0,0|1,1,0]=4 136 B11R1.280 COC1=C(O)C=CC(CO)=C1 HMDB0032012 [0,2,0,0,0,0|1,1,0]=4 137 B11R1.156 CC(=O)C1=C(O)C=CC=C1O HMDB0029660 [0,2,0,0,0,0|0,1,1]=4 138 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,0,1,1,0,0|2,0,0]=4 139 B9R1.11 CCC(=O)C1=CC=CO1 HMDB0040280 [0,0,1,1,0,0|1,1,0]=4 140 B9R1.11 CCC(=O)C1=CC=CS1 HMDB0033159 [0,0,1,1,0,0|1,0,0]=3 141 B9R1.11 CCC(=O)C1=NC=CS1 HMDB0037168 [0,0,1,1,0,0|2,0,0]=4 142 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,0,1,1,0,0|2,0,0]=4 143 B11R2.10 CC1=NC2=CC=CC=C2O1 HMDB0032390 [0,1,0,1,0,0|0,1,1]=4 144 B11R2.10 CC1=NC2=CC=CC=C2S1 HMDB0033001 [0,1,0,1,0,0|0,0,1]=3 145 B11R2.10 S=C1NC2=C(S1)C=CC=C2 HMDB0030524 [0,1,0,1,0,0|1,0,1]=4 146 B11R2.1 O=C1NSC2=CC=CC=C12 HMDB0034413 [0,1,0,1,0,0|1,0,1]=4 147 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [0,1,0,1,0,0|1,1,0]=4 148 B11R2.36 OC1=CC2=C(OCO2)C=C1 HMDB0033812 [0,1,0,1,0,0|1,1,0]=4 149 B7R1.1 CCC1=CC=CO1 HMDB0040587 [1,0,0,0,1,0|1,0,0]=3 150 B7R1.1 CCC1=CC=CS1 HMDB0035384 [1,0,0,0,1,0|1,0,0]=3 151 B7R1.1 CCC1=COC=C1 HMDB0040588 [1,0,0,0,1,0|1,0,0]=3 152 B7R1.1 CCC1=CSC=C1 HMDB0035385 [1,0,0,0,1,0|1,0,0]=3 153 B7R1.1 CCC1=NC=CS1 HMDB0040036 [1,0,0,0,1,0|2,0,0]=4 154 B7R1.1 CSC1=CSC=C1 HMDB0032939 [1,0,0,0,1,0|2,0,0]=4 155 B7R1.1 OCC1=CC=CO1 HMDB0013742 [1,0,0,0,1,0|2,0,0]=4 156 B7R1.1 OCC1=CC=CS1 HMDB0032993 [1,0,0,0,1,0|2,0,0]=4 157 B7R1.1 OCC1=CSC=C1 HMDB0041504 [1,0,0,0,1,0|2,0,0]=4 158 B7R1.1 SCC1=CC=CO1 HMDB0032915 [1,0,0,0,1,0|2,0,0]=4 159 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,0,0,0,1,0|2,0,0]=4 160 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [1,0,0,0,1,0|2,0,0]=4 161 B7R1.4 CC1=C(S)C=CO1 HMDB0036611 [1,0,0,0,1,0|1,0,0]=3 162 B7R1.4 CC1=C(S)C=CS1 HMDB0039787 [1,0,0,0,1,0|1,0,0]=3 163 B7R1.4 CC1=CSC=C1C HMDB0032980 [1,0,0,0,1,0|2,0,0]=4