0 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,0,0,0,0,0|2,0,1]=3 1 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,0,0,0,0,0|1,0,1]=2 2 B10R1.61 CC(=O)C1=CC=NC=C1C HMDB0040224 [0,0,0,0,0,0|3,0,1]=4 3 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [0,0,0,0,0,0|1,0,0]=1 4 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [0,0,0,0,0,0|0,0,0]=0 5 B10R1.61 NC(=O)C1=CC=CC=C1N HMDB0033947 [0,0,0,0,0,0|3,0,1]=4 6 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [1,0,0,0,0,0|1,0,1]=3 7 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [1,0,0,0,0,0|2,0,1]=4 8 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [1,0,0,0,0,0|2,0,1]=4 9 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [1,0,0,0,0,0|0,0,0]=1 10 B9R1.6 CC(C)C1=CN=CC=N1 HMDB0041570 [1,0,0,0,0,0|2,0,0]=3 11 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,0,0,0,0,0|1,0,0]=2 12 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,0,0,0,0,0|1,0,0]=2 13 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [1,0,0,0,0,0|2,0,1]=4 14 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [1,0,0,0,0,0|2,0,1]=4 15 B9R1.15 CCC1=C(C)N=CC=N1 HMDB0041254 [1,0,0,0,0,0|3,0,0]=4 16 B9R1.15 CCC1=CC=CC=C1S HMDB0041361 [1,0,0,0,0,0|0,1,0]=2 17 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [1,0,0,0,0,0|2,0,0]=3 18 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [1,0,0,0,0,0|1,1,0]=3 19 B9R1.15 CSC1=CC=CC=C1O HMDB0041281 [1,0,0,0,0,0|1,0,0]=2 20 B9R1.15 OC1=CC=CC=C1C=O HMDB0034170 [1,0,0,0,0,0|1,0,1]=3 21 B11R1.53 COC1=CC=CC=C1C(C)=O HMDB0032569 [0,1,0,0,0,0|1,0,1]=3 22 B11R1.53 COC1=CC=CC=C1C(O)=O HMDB0032604 [0,1,0,0,0,0|2,0,1]=4 23 B11R1.53 COC1=NC=CN=C1C(C)C HMDB0040340 [0,1,0,0,0,0|2,0,0]=3 24 B11R1.53 OCC1=CC=CC=C1C(O)=O HMDB0032594 [0,1,0,0,0,0|2,0,1]=4 25 B11R1.156 CC(=O)C1=C(O)C=CC=C1O HMDB0029660 [0,1,0,0,0,0|1,0,1]=3 26 B11R1.159 CC(=O)C1=C(O)C(O)=CC=C1 HMDB0029658 [0,1,0,0,0,0|1,0,1]=3 27 B11R1.166 CC(=O)C1=C(C)C=C(C)C=C1 HMDB0032140 [0,1,0,0,0,0|2,0,1]=4 28 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 HMDB0029659 [0,1,0,0,0,0|1,0,1]=3 29 B11R1.166 OC(=O)C1=C(O)C=C(O)C=C1 HMDB0029666 [0,1,0,0,0,0|2,0,1]=4 30 B11R1.167 CC(=O)C1=C(O)C=CC(C)=C1 HMDB0032592 [0,1,0,0,0,0|1,0,1]=3 31 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 HMDB0032629 [0,1,0,0,0,0|1,0,1]=3 32 B11R1.167 CC(C)C1=C(O)C=CC(O)=C1 HMDB0032132 [0,1,0,0,0,0|0,0,0]=1 33 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [0,1,0,0,0,0|2,0,1]=4 34 B11R1.222 COC(=O)C1=CC=CC=C1O HMDB0034172 [0,1,0,0,0,0|1,0,1]=3 35 B11R2.1 CC1CCC2=C1N=CC=N2 HMDB0037149 [0,0,0,1,0,0|3,0,0]=4 36 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,0,0,0,0,1|2,0,1]=4 37 B11R1.86 CC(C)CC1=C(C)N=CC=N1 HMDB0036174 [0,0,0,0,0,1|3,0,0]=4 38 B8R0.4 CC/C=C/C/C=C\CO HMDB0040146 [1,0,1,0,0,0|0,0,2]=4 39 B8R0.4 CC/C=C/C=C/CCO HMDB0040149 [1,0,1,0,0,0|0,0,2]=4 40 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [1,0,1,0,0,0|0,0,2]=4 41 B8R0.4 CCC/C=C/C=C\CO HMDB0040151 [1,0,1,0,0,0|0,0,2]=4 42 B8R0.8 C/C=C/CC(=C)C(C)C HMDB0037777 [1,0,1,0,0,0|0,0,2]=4 43 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [2,0,0,0,0,0|0,0,2]=4 44 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [2,0,0,0,0,0|0,0,2]=4 45 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [2,0,0,0,0,0|1,0,0]=3 46 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [2,0,0,0,0,0|2,0,0]=4 47 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [2,0,0,0,0,0|1,0,0]=3 48 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [2,0,0,0,0,0|1,0,0]=3 49 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [2,0,0,0,0,0|1,0,0]=3 50 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [2,0,0,0,0,0|1,0,0]=3 51 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [2,0,0,0,0,0|2,0,0]=4 52 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [2,0,0,0,0,0|0,1,0]=3 53 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [2,0,0,0,0,0|1,0,0]=3 54 B8R1.5 OC1=CC=COC1=O HMDB0032994 [2,0,0,0,0,0|2,0,0]=4 55 B10R0.162 CC(C)C(=C/C(O)=O)/C(O)=O HMDB0012241 [0,1,1,0,0,0|2,0,0]=4 56 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [1,1,0,0,0,0|0,0,2]=4 57 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [1,1,0,0,0,0|1,0,1]=4 58 B10R1.13 CC(C)C1=CC=C(C)CC1 HMDB0036995 [1,1,0,0,0,0|0,0,2]=4 59 B10R1.13 CC(C)C1=CC=C(O)C=C1 HMDB0031446 [1,1,0,0,0,0|0,0,0]=2 60 B10R1.13 CC(C)C1=CCC(C)=CC1 HMDB0005806 [1,1,0,0,0,0|0,0,2]=4 61 B10R1.13 CC(C)C1=CCC(C)C=C1 HMDB0038150 [1,1,0,0,0,0|0,0,2]=4 62 B10R1.13 CC(C)C1=NC=C(C)N=C1 HMDB0037151 [1,1,0,0,0,0|2,0,0]=4 63 B10R1.13 CC(C)C1CC=C(C)C=C1 HMDB0035850 [1,1,0,0,0,0|0,0,2]=4 64 B10R1.13 CC(O)C1=CC=C(C)C=C1 HMDB0034378 [1,1,0,0,0,0|1,0,0]=3 65 B10R1.13 [C@@H]1(CC=C(C)C=C1)C(C)C HMDB0035851 [1,1,0,0,0,0|0,0,2]=4 66 B10R1.13 [C@H]1(CC=C(C)C=C1)C(C)C HMDB0034970 [1,1,0,0,0,0|0,0,2]=4 67 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [1,1,0,0,0,0|0,0,1]=3 68 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [1,1,0,0,0,0|0,0,0]=2 69 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [1,1,0,0,0,0|1,0,1]=4 70 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [1,1,0,0,0,0|1,0,0]=3 71 B10R1.15 COC(=O)C1=CC=CC=C1 HMDB0033968 [1,1,0,0,0,0|1,0,1]=4 72 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [1,1,0,0,0,0|1,0,1]=4 73 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [1,1,0,0,0,0|1,0,1]=4 74 B10R1.15 OC(C#N)C1=CC=CC=C1 HMDB0034666 [1,1,0,0,0,0|1,0,1]=4 75 B10R1.28 [CH2]C(C)(C)C1=CC=CC=C1 HMDB0031788 [1,1,0,0,0,0|0,0,0]=2 76 B10R1.113 CC(C)C1=CC=CC(C)=C1 HMDB0037051 [1,1,0,0,0,0|0,0,0]=2 77 B10R1.2 CCC1=C(O)C(=O)C=CO1 HMDB0031735 [1,1,0,0,0,0|1,0,0]=3 78 B10R1.2 CCC1=C(O)C(O)=CC=C1 HMDB0040177 [1,1,0,0,0,0|0,0,0]=2 79 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [1,1,0,0,0,0|1,0,0]=3 80 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [1,1,0,0,0,0|0,0,0]=2 81 B10R1.20 CCC1=C(OC)N=CC=N1 HMDB0040054 [1,1,0,0,0,0|2,0,0]=4 82 B10R1.20 COC1=CC=CC=C1C=C HMDB0036441 [1,1,0,0,0,0|0,0,2]=4 83 B10R1.20 COC1=CC=CC=C1C=O HMDB0033766 [1,1,0,0,0,0|1,0,1]=4 84 B10R1.20 COC1=CC=CC=C1OC HMDB0032139 [1,1,0,0,0,0|1,0,0]=3 85 B10R1.25 CC1=CC(O)=C(C=O)C=C1 HMDB0032603 [1,1,0,0,0,0|1,0,1]=4 86 B10R1.25 CCC1=C(O)C=C(C)C=C1 HMDB0038987 [1,1,0,0,0,0|0,0,0]=2 87 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [1,1,0,0,0,0|2,0,0]=4 88 B10R1.30 CCC1=C(O)C=CC(C)=C1 HMDB0038988 [1,1,0,0,0,0|0,0,0]=2 89 B10R1.30 CCC1=CC(O)=CC=C1C HMDB0038986 [1,1,0,0,0,0|1,0,0]=3 90 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [1,1,0,0,0,0|1,0,0]=3 91 B10R1.30 COC1=CC(=O)C=CC1=O HMDB0032576 [1,1,0,0,0,0|1,0,1]=4 92 B12R1.75 COC1=CC=CC=C1OC(C)=O HMDB0032030 [0,1,0,0,0,1|1,0,1]=4 93 B12R1.75 COC1=NC=CN=C1CC(C)C HMDB0031860 [0,1,0,0,0,1|2,0,0]=4 94 B12R1.124 C/C(N)=C(/N)C1=CC=CC=C1O HMDB0034900 [0,1,0,0,0,1|1,0,1]=4 95 B12R1.371 CC(CC1=CC=CC=C1C)C=O HMDB0040245 [0,1,0,0,0,1|1,0,1]=4 96 B12R1.1021 CC(C)C1=CC(=O)C(O)=CC=C1 HMDB0035213 [0,1,0,0,0,1|0,0,1]=3 97 B12R1.46 COC1=C(N=C(C)C=N1)C(C)C HMDB0029742 [0,2,0,0,0,0|2,0,0]=4 98 B12R1.57 COC1=C(C=CC(C)=C1)C(C)C HMDB0035989 [0,2,0,0,0,0|0,0,0]=2 99 B12R1.77 CCC(C)C1=C(OC)N=CC=N1 HMDB0032933 [0,2,0,0,0,0|2,0,0]=4 100 B12R1.77 COC(=O)C1=CC=CC=C1OC HMDB0032605 [0,2,0,0,0,0|1,0,1]=4 101 B12R1.128 CC(C)(C)C1=CC(O)=CC=C1O HMDB0032062 [0,2,0,0,0,0|0,0,0]=2 102 B12R1.1000 CC(=O)C1=C(O)C=C(O)C=C1O HMDB0029644 [0,2,0,0,0,0|1,0,1]=4 103 B12R1.232 CC(C)C1=CC(=O)C(C)=CC1=O HMDB0034732 [0,2,0,0,0,0|0,0,1]=3 104 B12R1.308 CCOC(=O)C1=C(O)C=CC=C1 HMDB0029817 [0,2,0,0,0,0|1,0,1]=4 105 B10R1.18 CC(C)CC1=CC=CC=N1 HMDB0037291 [0,0,1,1,0,0|1,0,1]=4 106 B10R1.66 CC(=O)/C=C\C1=CC=CO1 HMDB0033128 [0,0,1,1,0,0|1,0,1]=4 107 B10R1.66 CC(C)SCC1=CC=CO1 HMDB0036181 [0,0,1,1,0,0|1,0,1]=4 108 B10R2.7 O1C=CC2=C1C=CC=C2 HMDB0032929 [1,0,0,1,0,0|0,0,2]=4 109 B12R2.24 O=C1COC2=CC=CC=C2O1 HMDB0040528 [0,0,0,1,0,1|1,0,1]=4 110 B12R2.196 CC1CCC2=C(C)C=NC=C12 HMDB0030346 [0,1,0,1,0,0|2,0,0]=4 111 B12R2.18 CC1=C(C)C2=CC=CC=C2O1 HMDB0033176 [0,1,0,1,0,0|0,0,1]=3 112 B12R2.18 CC1C(O)CC2=CC=NC=C12 HMDB0030175 [0,1,0,1,0,0|2,0,0]=4 113 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [1,0,0,0,1,0|1,0,0]=3 114 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [1,0,0,0,1,0|2,0,0]=4