0 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [0,0,0,0,0,0|0,0,2]=2 1 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [0,0,0,0,0,0|0,0,0]=0 2 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,0,0,0,0,0|2,0,1]=3 3 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,0,0,0,0,0|2,0,0]=2 4 B10R1.15 COC(=O)C1=CC=CC=C1 HMDB0033968 [0,0,0,0,0,0|3,0,1]=4 5 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,0,0,0,0,0|3,0,1]=4 6 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,0,0,0,0,0|2,0,1]=3 7 B10R1.15 OC(C#N)C1=CC=CC=C1 HMDB0034666 [0,0,0,0,0,0|2,0,1]=3 8 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [1,0,0,0,0,0|0,0,2]=3 9 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [1,0,0,0,0,0|1,0,2]=4 10 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [1,0,0,0,0,0|1,0,2]=4 11 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [1,0,0,0,0,0|0,0,0]=1 12 B9R1.6 CC(C)C1=CN=CC=N1 HMDB0041570 [1,0,0,0,0,0|2,0,0]=3 13 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,0,0,0,0,0|0,0,0]=1 14 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,0,0,0,0,0|0,1,0]=2 15 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [1,0,0,0,0,0|1,0,1]=3 16 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [1,0,0,0,0,0|2,0,1]=4 17 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [1,0,0,0,0,0|2,0,1]=4 18 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,0,0,0,0,0|2,0,0]=3 19 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [1,0,0,0,0,0|3,0,0]=4 20 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,0,0,0,0,0|2,0,0]=3 21 B9R1.8 CSSC1=CC=CC=C1 HMDB0040939 [1,0,0,0,0,0|3,0,0]=4 22 B9R1.8 N#CCC1=CC=CC=C1 HMDB0034171 [1,0,0,0,0,0|1,0,1]=3 23 B9R1.8 OCCC1=CC=CC=C1 HMDB0033944 [1,0,0,0,0,0|0,0,0]=1 24 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [1,0,0,0,0,0|0,1,0]=2 25 B9R1.8 SCCC1=CN=CC=N1 HMDB0037169 [1,0,0,0,0,0|2,1,0]=4 26 B11R1.12 C/C=C(/C=O)C1=CC=CC=C1 HMDB0031619 [0,1,0,0,0,0|0,0,3]=4 27 B11R1.12 COC(OC)C1=CC=CC=C1 HMDB0041326 [0,1,0,0,0,0|2,0,0]=3 28 B11R1.16 CC(OC=O)C1=CC=CC=C1 HMDB0037715 [0,1,0,0,0,0|0,0,2]=3 29 B11R1.16 CCOC(=O)C1=CC=CC=C1 HMDB0033967 [0,1,0,0,0,0|2,0,1]=4 30 B11R1.22 CC(C=O)C1=CC=C(C)C=C1 HMDB0033382 [0,1,0,0,0,0|0,0,2]=3 31 B11R1.22 CC(CO)C1=CC=C(C)C=C1 HMDB0034846 [0,1,0,0,0,0|0,0,0]=1 32 B11R1.22 OCC(=O)C1=CC=C(O)C=C1 HMDB0029657 [0,1,0,0,0,0|1,0,1]=3 33 B11R1.36 CC(N(C)C)C1=CC=CC=C1 HMDB0032243 [0,1,0,0,0,0|2,0,0]=3 34 B11R2.1 CC1CCC2=C1N=CC=N2 HMDB0037149 [0,0,0,1,0,0|3,0,0]=4 35 B9R1.11 CCC(C)C1=NC=CS1 HMDB0037140 [0,0,0,0,1,0|3,0,0]=4 36 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,0,0,0,0,1|0,0,3]=4 37 B8R0.8 C/C=C/CC(=C)C(C)C HMDB0037777 [1,0,1,0,0,0|0,0,2]=4 38 B8R0.4 CC/C=C/C=C/CCO HMDB0040149 [1,0,1,0,0,0|0,0,2]=4 39 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [1,0,1,0,0,0|2,0,0]=4 40 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [2,0,0,0,0,0|0,0,2]=4 41 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [2,0,0,0,0,0|0,0,2]=4 42 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [2,0,0,0,0,0|1,0,0]=3 43 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [2,0,0,0,0,0|2,0,0]=4 44 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [2,0,0,0,0,0|1,0,0]=3 45 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [2,0,0,0,0,0|1,0,0]=3 46 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [2,0,0,0,0,0|1,0,0]=3 47 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [2,0,0,0,0,0|0,1,0]=3 48 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [2,0,0,0,0,0|1,1,0]=4 49 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [1,1,0,0,0,0|0,0,2]=4 50 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [1,1,0,0,0,0|0,0,2]=4 51 B10R1.13 CC(C)C1=CC=C(C)CC1 HMDB0036995 [1,1,0,0,0,0|0,0,2]=4 52 B10R1.13 CC(C)C1=CC=C(O)C=C1 HMDB0031446 [1,1,0,0,0,0|0,0,0]=2 53 B10R1.13 CC(C)C1=CCC(C)=CC1 HMDB0005806 [1,1,0,0,0,0|0,0,2]=4 54 B10R1.13 CC(C)C1=CCC(C)C=C1 HMDB0038150 [1,1,0,0,0,0|0,0,2]=4 55 B10R1.13 CC(C)C1=NC=C(C)N=C1 HMDB0037151 [1,1,0,0,0,0|2,0,0]=4 56 B10R1.13 CC(C)C1CC=C(C)C=C1 HMDB0035850 [1,1,0,0,0,0|0,0,2]=4 57 B10R1.13 CC(O)C1=CC=C(C)C=C1 HMDB0034378 [1,1,0,0,0,0|0,0,0]=2 58 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [1,1,0,0,0,0|1,0,1]=4 59 B10R1.13 [C@@H]1(CC=C(C)C=C1)C(C)C HMDB0035851 [1,1,0,0,0,0|0,0,2]=4 60 B10R1.13 [C@H]1(CC=C(C)C=C1)C(C)C HMDB0034970 [1,1,0,0,0,0|0,0,2]=4 61 B10R1.28 [CH2]C(C)(C)C1=CC=CC=C1 HMDB0031788 [1,1,0,0,0,0|0,0,0]=2 62 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [1,1,0,0,0,0|0,0,2]=4 63 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [1,1,0,0,0,0|0,0,2]=4 64 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [1,1,0,0,0,0|0,0,0]=2 65 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [1,1,0,0,0,0|0,0,0]=2 66 B10R1.113 CC(C)C1=CC=CC(C)=C1 HMDB0037051 [1,1,0,0,0,0|0,0,0]=2 67 B10R1.1 CC1=CC=C(CC=O)C=C1 HMDB0029639 [1,1,0,0,0,0|0,0,2]=4 68 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [1,1,0,0,0,0|1,0,0]=3 69 B10R1.1 CCOC1=CC=C(O)C=C1 HMDB0032036 [1,1,0,0,0,0|2,0,0]=4 70 B10R1.1 OC1=CC=C(CC#N)C=C1 HMDB0029757 [1,1,0,0,0,0|1,0,1]=4 71 B10R1.1 OC1=CC=C(CC=C)C=C1 HMDB0034107 [1,1,0,0,0,0|1,0,1]=4 72 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [1,1,0,0,0,0|1,0,0]=3 73 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [1,1,0,0,0,0|1,0,0]=3 74 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [1,1,0,0,0,0|2,0,0]=4 75 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [1,1,0,0,0,0|1,0,0]=3 76 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [1,1,0,0,0,0|0,0,0]=2 77 B10R1.17 CSSCC1=CC=CC=C1 HMDB0040590 [1,1,0,0,0,0|1,1,0]=4 78 B10R1.17 N#CCCC1=CC=CC=C1 HMDB0034236 [1,1,0,0,0,0|1,0,0]=3 79 B10R1.17 N#CSCC1=CC=CC=C1 HMDB0034273 [1,1,0,0,0,0|1,0,1]=4 80 B10R1.17 O=CCCC1=CC=CC=C1 HMDB0033716 [1,1,0,0,0,0|0,0,1]=3 81 B10R1.17 O=COCC1=CC=CC=C1 HMDB0041485 [1,1,0,0,0,0|0,0,2]=4 82 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [1,1,0,0,0,0|0,0,1]=3 83 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [1,1,0,0,0,0|0,0,1]=3 84 B10R1.17 OCCCC1=CC=CC=C1 HMDB0033962 [1,1,0,0,0,0|0,0,0]=2 85 B10R1.17 OCCOC1=CC=CC=C1 HMDB0041607 [1,1,0,0,0,0|0,0,0]=2 86 B10R1.17 S=C=NCC1=CC=CC=C1 HMDB0033969 [1,1,0,0,0,0|0,1,1]=4 87 B10R1.18 CC(C)CC1=CC=CC=N1 HMDB0037291 [1,1,0,0,0,0|2,0,0]=4 88 B10R1.18 CC(C)CC1=CN=CC=C1 HMDB0037287 [1,1,0,0,0,0|2,0,0]=4 89 B12R1.32 CCCC(O)CC1=CC=CC=C1 HMDB0031625 [0,1,0,0,0,1|2,0,0]=4 90 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(O)=O HMDB0000159 [0,1,0,0,0,1|1,0,1]=4 91 B12R1.49 CC(CC1=CC=C(C)C=C1)C=O HMDB0031856 [0,1,0,0,0,1|0,0,2]=4 92 B12R1.118 COC(CC1=CC=CC=C1)OC HMDB0032615 [0,1,0,0,0,1|2,0,0]=4 93 B12R1.371 CC(CC1=CC=CC=C1C)C=O HMDB0040245 [0,1,0,0,0,1|0,0,2]=4 94 B12R1.9 COC(C)(C)C1=CC=C(C)C=C1 HMDB0029653 [0,2,0,0,0,0|2,0,0]=4 95 B12R1.3 C=CC(CC=O)C1=CC=CC=C1 HMDB0038790 [0,2,0,0,0,0|0,0,2]=4 96 B12R1.3 C=CCC(C=O)C1=CC=CC=C1 HMDB0035207 [0,2,0,0,0,0|0,0,2]=4 97 B12R1.478 CC(C)C(C=O)C1=CC=CC=C1 HMDB0033562 [0,2,0,0,0,0|0,0,2]=4 98 B12R1.16 OCCC(=O)C1=CC=C(O)C=C1 HMDB0040645 [0,2,0,0,0,0|1,0,1]=4 99 B12R1.107 CC(OC(C)=O)C1=CC=CC=C1 HMDB0032620 [0,2,0,0,0,0|0,0,2]=4 100 B12R1.20 CC(C(O)=O)C1=CC=C(O)C=C1 HMDB0041683 [0,2,0,0,0,0|0,0,1]=3 101 B12R1.367 NCC(O)C1=CC(O)=C(O)C=C1 HMDB0037685 [0,2,0,0,0,0|2,0,0]=4 102 B10R2.7 O1C=CC2=C1C=CC=C2 HMDB0032929 [1,0,0,1,0,0|0,0,2]=4 103 B12R2.24 O=C1COC2=CC=CC=C2O1 HMDB0040528 [0,0,0,1,0,1|1,0,1]=4 104 B12R2.196 CC1CCC2=C(C)C=NC=C12 HMDB0030346 [0,1,0,1,0,0|2,0,0]=4 105 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [1,0,0,0,1,0|1,0,0]=3 106 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [1,0,0,0,1,0|1,1,0]=4 107 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [1,0,0,0,1,0|2,0,0]=4 108 B8R1.8 CCCC1=CC=CS1 HMDB0033160 [1,0,0,0,1,0|2,0,0]=4 109 B12R1.27 CC(CCC1=CC=CC=C1)C=O HMDB0032415 [0,0,0,0,0,2|0,0,2]=4