0 B10R1.18 CC(=O)OC1=CC=CC=C1 HMDB0040733 [0,0,0,0,0,0|2,0,1]=3 1 B10R1.18 CC(C)CC1=CC=CC=N1 HMDB0037291 [0,0,0,0,0,0|2,0,0]=2 2 B10R1.18 CC(C)CC1=CN=CC=C1 HMDB0037287 [0,0,0,0,0,0|2,0,0]=2 3 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [1,0,0,0,0,0|1,0,2]=4 4 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,0,0,0,0,0|1,0,0]=2 5 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [1,0,0,0,0,0|2,0,0]=3 6 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,0,0,0,0,0|1,0,0]=2 7 B9R1.8 CSSC1=CC=CC=C1 HMDB0040939 [1,0,0,0,0,0|2,0,0]=3 8 B9R1.8 N#CCC1=CC=CC=C1 HMDB0034171 [1,0,0,0,0,0|0,0,2]=3 9 B9R1.8 OCCC1=CC=CC=C1 HMDB0033944 [1,0,0,0,0,0|1,0,0]=2 10 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [1,0,0,0,0,0|1,0,0]=2 11 B9R1.8 SCCC1=CN=CC=N1 HMDB0037169 [1,0,0,0,0,0|3,0,0]=4 12 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [0,1,0,0,0,0|2,0,1]=4 13 B11R1.20 OC(=O)CC1=CC=C(O)C=C1 HMDB0000020 [0,1,0,0,0,0|2,0,1]=4 14 B11R1.36 CC(=O)C(=O)C1=CC=CC=C1 HMDB0035243 [0,1,0,0,0,0|1,0,2]=4 15 B11R1.36 CC(N(C)C)C1=CC=CC=C1 HMDB0032243 [0,1,0,0,0,0|2,0,0]=3 16 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,1,0,0,0,0|1,0,2]=4 17 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,1,0,0,0,0|1,0,1]=3 18 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,1,0,0,0,0|2,0,1]=4 19 B11R1.86 CC(C)CC1=C(C)N=CC=N1 HMDB0036174 [0,1,0,0,0,0|3,0,0]=4 20 B11R1.509 CC(C)(O)CC1=CC=CC=C1 HMDB0031570 [0,1,0,0,0,0|1,0,0]=2 21 B11R2.10 CC1=NC2=CC=CC=C2O1 HMDB0032390 [0,0,0,1,0,0|1,0,2]=4 22 B11R2.10 CC1=NC2=CC=CC=C2S1 HMDB0033001 [0,0,0,1,0,0|1,0,2]=4 23 B11R2.10 O=C1NC2=CC=CC=C2O1 HMDB0032931 [0,0,0,1,0,0|2,0,1]=4 24 B11R2.10 S=C1NC2=C(S1)C=CC=C2 HMDB0030524 [0,0,0,1,0,0|2,0,1]=4 25 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [0,0,0,0,1,0|1,0,1]=3 26 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [0,0,0,0,1,0|2,0,1]=4 27 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [0,0,0,0,1,0|2,0,1]=4 28 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [0,0,0,0,1,0|1,0,0]=2 29 B9R1.6 CC(C)C1=CN=CC=N1 HMDB0041570 [0,0,0,0,1,0|3,0,0]=4 30 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,0,0,0,1,0|1,0,0]=2 31 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [0,0,0,0,1,0|1,0,0]=2 32 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [0,0,0,0,1,0|2,0,1]=4 33 B9R1.13 CC(=O)CC1=CC=CO1 HMDB0032917 [0,0,0,0,1,0|2,0,1]=4 34 B9R1.13 CC(C)CC1=NC=CS1 HMDB0031862 [0,0,0,0,1,0|3,0,0]=4 35 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [0,0,0,0,0,1|1,0,2]=4 36 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,0,0,0,0,1|1,0,1]=3 37 B11R1.91 CC(C)COC1=CN=CC=N1 HMDB0032381 [0,0,0,0,0,1|3,0,0]=4 38 B11R1.91 CC(O)/C=C\C1=CC=CC=C1 HMDB0031616 [0,0,0,0,0,1|1,0,1]=3 39 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,0,0,0,0,1|1,0,0]=2 40 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [0,0,0,0,0,1|2,0,1]=4 41 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [1,0,1,0,0,0|1,0,0]=3 42 B8R0.4 CCC/C=C/C=C\CO HMDB0040151 [1,0,1,0,0,0|1,0,1]=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|0,0,0]=2 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 B10R1.1 C/C=C\C1=CC=C(O)C=C1 HMDB0030839 [1,1,0,0,0,0|0,0,2]=4 53 B10R1.1 CC1=CC=C(CC=O)C=C1 HMDB0029639 [1,1,0,0,0,0|1,0,1]=4 54 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [1,1,0,0,0,0|0,0,0]=2 55 B10R1.1 CCCC1=NC=C(C)N=C1 HMDB0040000 [1,1,0,0,0,0|2,0,0]=4 56 B10R1.1 CCOC1=CC=C(O)C=C1 HMDB0032036 [1,1,0,0,0,0|1,0,0]=3 57 B10R1.1 OC1=CC=C(CC#N)C=C1 HMDB0029757 [1,1,0,0,0,0|0,0,2]=4 58 B10R1.1 OC1=CC=C(CC=C)C=C1 HMDB0034107 [1,1,0,0,0,0|0,0,2]=4 59 B10R1.4 CCCC1=C(C)N=CC=N1 HMDB0041252 [1,1,0,0,0,0|2,0,0]=4 60 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [1,1,0,0,0,0|0,0,0]=2 61 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [1,1,0,0,0,0|0,0,0]=2 62 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [1,1,0,0,0,0|1,0,1]=4 63 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [1,1,0,0,0,0|1,0,0]=3 64 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [1,1,0,0,0,0|0,0,1]=3 65 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [1,1,0,0,0,0|0,0,0]=2 66 B10R1.15 COC(=O)C1=CC=CC=C1 HMDB0033968 [1,1,0,0,0,0|1,0,1]=4 67 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [1,1,0,0,0,0|1,0,1]=4 68 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [1,1,0,0,0,0|0,0,1]=3 69 B10R1.15 OC(C#N)C1=CC=CC=C1 HMDB0034666 [1,1,0,0,0,0|0,0,2]=4 70 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [1,1,0,0,0,0|1,0,0]=3 71 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [1,1,0,0,0,0|0,0,0]=2 72 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [1,1,0,0,0,0|0,0,0]=2 73 B10R1.17 CSSCC1=CC=CC=C1 HMDB0040590 [1,1,0,0,0,0|1,0,0]=3 74 B10R1.17 N#CCCC1=CC=CC=C1 HMDB0034236 [1,1,0,0,0,0|0,0,1]=3 75 B10R1.17 N#CSCC1=CC=CC=C1 HMDB0034273 [1,1,0,0,0,0|0,0,2]=4 76 B10R1.17 O=CCCC1=CC=CC=C1 HMDB0033716 [1,1,0,0,0,0|0,0,1]=3 77 B10R1.17 O=COCC1=CC=CC=C1 HMDB0041485 [1,1,0,0,0,0|1,0,1]=4 78 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [1,1,0,0,0,0|0,0,2]=4 79 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [1,1,0,0,0,0|0,0,2]=4 80 B10R1.17 OCCCC1=CC=CC=C1 HMDB0033962 [1,1,0,0,0,0|0,0,0]=2 81 B10R1.17 OCCOC1=CC=CC=C1 HMDB0041607 [1,1,0,0,0,0|1,0,0]=3 82 B10R1.17 S=C=NCC1=CC=CC=C1 HMDB0033969 [1,1,0,0,0,0|1,0,1]=4 83 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [0,1,0,0,1,0|1,0,1]=4 84 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [0,1,0,0,1,0|1,0,1]=4 85 B10R1.13 CC(C)C1=CC=C(O)C=C1 HMDB0031446 [0,1,0,0,1,0|1,0,0]=3 86 B10R1.13 CC(O)C1=CC=C(C)C=C1 HMDB0034378 [0,1,0,0,1,0|1,0,0]=3 87 B10R1.28 [CH2]C(C)(C)C1=CC=CC=C1 HMDB0031788 [0,1,0,0,1,0|1,0,0]=3 88 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,1,0,0,1,0|1,0,1]=4 89 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,1,0,0,1,0|1,0,1]=4 90 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [0,1,0,0,1,0|1,0,0]=3 91 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [0,1,0,0,1,0|1,0,0]=3 92 B10R1.61 NC(=O)C1=CC=CC=C1N HMDB0033947 [0,1,0,0,1,0|1,0,1]=4 93 B10R1.113 CC(C)C1=CC=CC(C)=C1 HMDB0037051 [0,1,0,0,1,0|1,0,0]=3 94 B12R1.21 CC(=O)CCC1=CC=C(C)C=C1 HMDB0036183 [0,1,0,0,0,1|1,0,1]=4 95 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 HMDB0033723 [0,1,0,0,0,1|1,0,1]=4 96 B12R1.21 CC(=O)OCC1=CC=C(C)C=C1 HMDB0040460 [0,1,0,0,0,1|1,0,1]=4 97 B12R1.21 CN(C)CCC1=CC=C(O)C=C1 HMDB0004366 [0,1,0,0,0,1|2,0,0]=4 98 B12R1.27 CC(CCC1=CC=CC=C1)C=O HMDB0032415 [0,1,0,0,0,1|1,0,0]=3 99 B12R1.27 CCC(=O)OCC1=CC=CC=C1 HMDB0030063 [0,1,0,0,0,1|1,0,1]=4 100 B12R1.27 COC(=O)CCC1=CC=CC=C1 HMDB0030060 [0,1,0,0,0,1|1,0,1]=4 101 B12R1.27 NCC(=O)OCC1=CC=CC=C1 HMDB0033374 [0,1,0,0,0,1|1,0,1]=4 102 B12R1.43 CC(=O)C(O)CC1=CC=CC=C1 HMDB0032336 [0,1,0,0,0,1|1,0,1]=4 103 B12R1.107 CC(C)OC(=O)C1=CC=CC=C1 HMDB0032038 [0,1,0,0,0,1|1,0,1]=4 104 B12R1.107 CC(OC(C)=O)C1=CC=CC=C1 HMDB0032620 [0,1,0,0,0,1|1,0,1]=4 105 B12R1.125 CC(=O)OCC1=CC=CC=C1C HMDB0041472 [0,1,0,0,0,1|1,0,1]=4 106 B12R1.226 CC(=O)OCC1=CC=CC(C)=C1 HMDB0041473 [0,1,0,0,0,1|1,0,1]=4 107 B12R1.891 CC(C)(O)CCC1=CC=CC=C1 HMDB0031866 [0,1,0,0,0,1|1,0,0]=3 108 B12R1.4 COC1=CC=C(CC(C)=O)C=C1 HMDB0032891 [0,2,0,0,0,0|1,0,1]=4 109 B12R1.19 CC(=O)CC1=CC(O)=C(O)C=C1 HMDB0031132 [0,2,0,0,0,0|1,0,1]=4 110 B12R1.49 CC(CC1=CC=C(C)C=C1)C=O HMDB0031856 [0,2,0,0,0,0|1,0,0]=3 111 B12R1.124 C/C(N)=C(/N)C1=CC=CC=C1O HMDB0034900 [0,2,0,0,0,0|0,0,2]=4 112 B12R1.478 CC(C)C(C=O)C1=CC=CC=C1 HMDB0033562 [0,2,0,0,0,0|1,0,0]=3 113 B12R1.32 CCCC(O)CC1=CC=CC=C1 HMDB0031625 [0,2,0,0,0,0|1,0,0]=3 114 B12R1.32 CCOC(=O)CC1=CC=CC=C1 HMDB0032618 [0,2,0,0,0,0|1,0,1]=4 115 B12R1.118 COC(CC1=CC=CC=C1)OC HMDB0032615 [0,2,0,0,0,0|1,0,0]=3 116 B12R1.371 CC(CC1=CC=CC=C1C)C=O HMDB0040245 [0,2,0,0,0,0|1,0,0]=3 117 B12R2.18 CC1C(O)CC2=CC=NC=C12 HMDB0030175 [0,1,0,1,0,0|2,0,0]=4 118 B12R2.202 CC1=CC2=C(C)C=CC=C2N1 HMDB0032967 [0,1,0,1,0,0|0,0,2]=4 119 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [1,0,0,0,1,0|1,0,0]=3 120 B8R1.8 CCCC1=CC=CS1 HMDB0033160 [1,0,0,0,1,0|1,0,0]=3 121 B8R1.8 COCC1=CC=CO1 HMDB0034247 [1,0,0,0,1,0|2,0,0]=4 122 B8R1.8 CSCC1=CC=CO1 HMDB0032916 [1,0,0,0,1,0|2,0,0]=4 123 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [1,0,0,0,1,0|2,0,0]=4 124 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [0,0,0,0,2,0|2,0,0]=4 125 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [0,0,0,0,2,0|2,0,0]=4 126 B12R1.252 CC(=O)OCCC1=CC=CC=C1 HMDB0033945 [0,0,0,0,0,2|1,0,1]=4