0 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [0,0,0,0,0,0|2,0,2]=4 1 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [0,0,0,0,0,0|2,0,1]=3 2 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [0,0,0,0,0,0|2,0,2]=4 3 B10R1.17 CSSCC1=CC=CC=C1 HMDB0040590 [0,0,0,0,0,0|3,0,1]=4 4 B10R1.17 N#CCCC1=CC=CC=C1 HMDB0034236 [0,0,0,0,0,0|1,0,3]=4 5 B10R1.17 N#CSCC1=CC=CC=C1 HMDB0034273 [0,0,0,0,0,0|2,0,2]=4 6 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [0,0,0,0,0,0|0,0,2]=2 7 B10R1.17 O=CCCC1=CC=CC=C1 HMDB0033716 [0,0,0,0,0,0|0,0,4]=4 8 B10R1.17 O=COCC1=CC=CC=C1 HMDB0041485 [0,0,0,0,0,0|1,0,3]=4 9 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [0,0,0,0,0,0|0,0,0]=0 10 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [0,0,0,0,0,0|0,0,0]=0 11 B10R1.17 OCCCC1=CC=CC=C1 HMDB0033962 [0,0,0,0,0,0|0,0,2]=2 12 B10R1.17 OCCOC1=CC=CC=C1 HMDB0041607 [0,0,0,0,0,0|1,0,1]=2 13 B10R1.17 S=C=NCC1=CC=CC=C1 HMDB0033969 [0,0,0,0,0,0|1,1,2]=4 14 B9R1.8 C/C=C/C1=CN=CC=N1 HMDB0040124 [1,0,0,0,0,0|2,0,0]=3 15 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [1,0,0,0,0,0|1,0,1]=3 16 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,0,0,0,0,0|1,0,2]=4 17 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,0,0,0,0,0|1,0,1]=3 18 B9R1.8 CSSC1=CC=CC=C1 HMDB0040939 [1,0,0,0,0,0|2,0,0]=3 19 B9R1.8 N#CCC1=CC=CC=C1 HMDB0034171 [1,0,0,0,0,0|1,0,2]=4 20 B9R1.8 OCCC1=CC=CC=C1 HMDB0033944 [1,0,0,0,0,0|0,0,1]=2 21 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [1,0,0,0,0,0|0,1,1]=3 22 B11R1.1 CC1=CC=C(/C=C/C=O)C=C1 HMDB0029640 [0,1,0,0,0,0|0,0,2]=3 23 B11R1.1 CCOCC1=CC=C(O)C=C1 HMDB0039956 [0,1,0,0,0,0|2,0,1]=4 24 B11R1.1 OC1=CC=C(/C=C/C=O)C=C1 HMDB0040986 [0,1,0,0,0,0|0,0,2]=3 25 B11R1.1 OCCCC1=CC=C(O)C=C1 HMDB0032599 [0,1,0,0,0,0|0,0,2]=3 26 B11R1.16 CCOC(=O)C1=CC=CC=C1 HMDB0033967 [0,1,0,0,0,0|2,0,0]=3 27 B11R1.17 CCOCC1=CC=CC=C1O HMDB0040449 [0,1,0,0,0,0|2,0,1]=4 28 B11R1.17 OC1=CC=CC=C1/C=C/C=O HMDB0031725 [0,1,0,0,0,0|0,0,2]=3 29 B11R1.28 O=C/C=C/CC1=CC=CC=C1 HMDB0029602 [0,1,0,0,0,0|0,0,2]=3 30 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,1,0,0,0,0|0,0,2]=3 31 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,1,0,0,0,0|2,0,1]=4 32 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [0,1,0,0,0,0|0,0,2]=3 33 B11R1.91 CC(O)/C=C\C1=CC=CC=C1 HMDB0031616 [0,1,0,0,0,0|0,0,0]=1 34 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,1,0,0,0,0|0,0,2]=3 35 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [0,1,0,0,0,0|1,0,2]=4 36 B9R0.45 CC/C=C\C=C/C=C\C=O HMDB0032441 [0,0,1,0,0,0|2,0,0]=3 37 B11R2.20 C1=CC2=CC=CC=C2C=C1 HMDB0029751 [0,0,0,1,0,0|1,0,1]=3 38 B11R2.20 C1=CC=C2C=NC=CC2=C1 HMDB0034244 [0,0,0,1,0,0|2,0,0]=3 39 B11R2.20 C1=CC=C2N=CC=CC2=C1 HMDB0033731 [0,0,0,1,0,0|1,0,1]=3 40 B9R1.12 O=C/C=C\C1=CC=CO1 HMDB0032918 [0,0,0,0,1,0|1,0,2]=4 41 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [2,0,0,0,0,0|0,0,0]=2 42 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [2,0,0,0,0,0|0,0,0]=2 43 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [2,0,0,0,0,0|1,0,1]=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 B10R0.71 CC/C=C\C/C=C/C=C/C=O HMDB0032213 [0,1,1,0,0,0|1,0,1]=4 50 B10R0.71 CC/C=C\C/C=C\C=C\C=O HMDB0033544 [0,1,1,0,0,0|1,0,1]=4 51 B10R1.1 C/C=C/C1=NC=C(C)N=C1 HMDB0039997 [1,1,0,0,0,0|2,0,0]=4 52 B10R1.1 C/C=C\C1=CC=C(O)C=C1 HMDB0030839 [1,1,0,0,0,0|0,0,0]=2 53 B10R1.1 CC1=CC=C(CC=O)C=C1 HMDB0029639 [1,1,0,0,0,0|0,0,2]=4 54 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [1,1,0,0,0,0|0,0,2]=4 55 B10R1.1 CCOC1=CC=C(O)C=C1 HMDB0032036 [1,1,0,0,0,0|1,0,1]=4 56 B10R1.1 OC1=CC=C(CC=C)C=C1 HMDB0034107 [1,1,0,0,0,0|0,0,2]=4 57 B10R1.4 C/C=C/C1=C(C)N=CC=N1 HMDB0039991 [1,1,0,0,0,0|2,0,0]=4 58 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [1,1,0,0,0,0|0,0,2]=4 59 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [1,1,0,0,0,0|0,0,2]=4 60 B10R1.10 C/C=C/C1=CN=CC(C)=N1 HMDB0039990 [1,1,0,0,0,0|2,0,0]=4 61 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [1,1,0,0,0,0|0,0,2]=4 62 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [1,1,0,0,0,0|0,0,1]=3 63 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [1,1,0,0,0,0|0,0,1]=3 64 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [1,1,0,0,0,0|0,0,2]=4 65 B10R1.15 COC(=O)C1=CC=CC=C1 HMDB0033968 [1,1,0,0,0,0|1,0,0]=3 66 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [1,1,0,0,0,0|2,0,0]=4 67 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [1,1,0,0,0,0|1,0,0]=3 68 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [1,1,0,0,0,0|1,0,0]=3 69 B10R1.18 CC(=O)OC1=CC=CC=C1 HMDB0040733 [1,1,0,0,0,0|1,0,0]=3 70 B10R1.21 CCC/C=C/C1=CC=CO1 HMDB0039782 [0,1,0,0,1,0|2,0,0]=4 71 B12R1.16 CCOC(=O)C1=CC=C(O)C=C1 HMDB0032573 [0,2,0,0,0,0|2,0,0]=4 72 B12R1.16 OCCC(=O)C1=CC=C(O)C=C1 HMDB0040645 [0,2,0,0,0,0|0,0,1]=3 73 B12R1.21 OC(=O)/C=C\C1=CC=C(O)C=C1 HMDB0030677 [0,2,0,0,0,0|0,0,1]=3 74 B12R1.71 COC1=CC=C(/C=C/C=O)C=C1 HMDB0032611 [0,2,0,0,0,0|0,0,2]=4 75 B12R1.71 COC1=CC=C(/C=C/CO)C=C1 HMDB0032586 [0,2,0,0,0,0|0,0,0]=2 76 B12R1.30 C=CCOC(=O)C1=CC=CC=C1 HMDB0040592 [0,2,0,0,0,0|2,0,0]=4 77 B12R1.30 CCCCC(=O)C1=CC=CC=C1 HMDB0031208 [0,2,0,0,0,0|1,0,1]=4 78 B12R1.30 CCCOC(=O)C1=CC=CC=C1 HMDB0031761 [0,2,0,0,0,0|1,0,1]=4 79 B12R1.107 CC(C)OC(=O)C1=CC=CC=C1 HMDB0032038 [0,2,0,0,0,0|2,0,0]=4 80 B12R1.308 CCOC(=O)C1=C(O)C=CC=C1 HMDB0029817 [0,2,0,0,0,0|2,0,0]=4 81 B12R1.308 CCOC(=O)C1=CC=CC=C1N HMDB0033589 [0,2,0,0,0,0|2,0,0]=4 82 B12R1.121 COC1=CC=CC=C1/C=C/C=O HMDB0033830 [0,2,0,0,0,0|0,0,2]=4 83 B12R1.125 OC(=O)/C=C\C1=CC=CC=C1O HMDB0041592 [0,2,0,0,0,0|0,0,1]=3 84 B12R1.8 O=COC/C=C\C1=CC=CC=C1 HMDB0040577 [0,2,0,0,0,0|0,0,0]=2 85 B12R1.8 O=COCCCC1=CC=CC=C1 HMDB0034471 [0,2,0,0,0,0|0,0,2]=4 86 B12R1.8 OCCCCCC1=CC=CC=C1 HMDB0031624 [0,2,0,0,0,0|0,0,2]=4 87 B12R1.27 CCC(=O)OCC1=CC=CC=C1 HMDB0030063 [0,2,0,0,0,0|1,0,1]=4 88 B12R1.27 COC(=O)/C=C\C1=CC=CC=C1 HMDB0033833 [0,2,0,0,0,0|0,0,1]=3 89 B12R1.27 NCC(=O)OCC1=CC=CC=C1 HMDB0033374 [0,2,0,0,0,0|1,0,1]=4 90 B12R1.32 CCCC(=O)OC1=CC=CC=C1 HMDB0041612 [0,2,0,0,0,0|1,0,1]=4 91 B12R1.32 CCOC(=O)CC1=CC=CC=C1 HMDB0032618 [0,2,0,0,0,0|1,0,1]=4 92 B12R1.43 CC(=O)C(/C)=C\C1=CC=CC=C1 HMDB0031567 [0,2,0,0,0,0|0,0,2]=4 93 B12R1.891 CC(C)(O)CCC1=CC=CC=C1 HMDB0031866 [0,2,0,0,0,0|0,0,2]=4 94 B10R2.7 C1C=CC2=C1N=CC=N2 HMDB0040040 [1,0,0,1,0,0|2,0,0]=4 95 B10R2.7 O1C=CC2=C1C=CC=C2 HMDB0032929 [1,0,0,1,0,0|0,0,0]=2 96 B10R2.7 S1C=NC2=CC=CC=C12 HMDB0032930 [1,0,0,1,0,0|1,1,0]=4 97 B12R2.24 CC1=CC2=C(C=C1)N=CC=C2 HMDB0033115 [0,1,0,1,0,0|1,0,1]=4 98 B12R2.24 CC1=NC2=CC=CC=C2C=C1 HMDB0042004 [0,1,0,1,0,0|1,0,1]=4 99 B12R2.24 NC1=NC2=C(C=CC=C2)C=C1 HMDB0034175 [0,1,0,1,0,0|1,0,1]=4 100 B12R2.24 O=C1CCC2=CC=CC=C2O1 HMDB0036626 [0,1,0,1,0,0|2,0,0]=4 101 B12R2.24 O=C1COC2=CC=CC=C2O1 HMDB0040528 [0,1,0,1,0,0|1,0,0]=3 102 B12R2.24 SC1=CC2=C(C=CC=C2)C=C1 HMDB0029689 [0,1,0,1,0,0|0,1,1]=4 103 B12R2.1081 CC1=CC=CC2=CC=CC=C12 HMDB0032860 [0,1,0,1,0,0|1,0,1]=4 104 B12R2.1081 O=C1C=COC2=CC=CC=C12 HMDB0032938 [0,1,0,1,0,0|0,0,1]=3 105 B12R2.32 CCC1=NC2=CC=CC=C2S1 HMDB0040034 [0,1,0,1,0,0|2,0,0]=4 106 B12R2.32 O=CC1=CC2=CC=CC=C2O1 HMDB0033183 [0,1,0,1,0,0|0,0,2]=4 107 B12R2.1 NCC1=CNC2=CC=CC=C12 HMDB0029740 [0,1,0,1,0,0|1,0,0]=3 108 B12R2.1 O=CC1=CNC2=C1C=CC=C2 HMDB0029737 [0,1,0,1,0,0|0,0,2]=4