0 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [0,0,0,0,0,0|1,1,1]=3 1 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [0,0,0,0,0,0|0,1,2]=3 2 B7R1.1 OCC1=CC=CO1 HMDB0013742 [0,0,0,0,0,0|0,0,0]=0 3 B7R1.1 SCC1=CC=CS1 HMDB0031853 [0,0,0,0,0,0|0,2,0]=2 4 B6R1.2 CC1=CC=CO1 HMDB0013749 [1,0,0,0,0,0|0,0,0]=1 5 B6R1.2 CC1CCC=C1 HMDB0031544 [1,0,0,0,0,0|1,0,2]=4 6 B6R1.2 NC1=CN=CN1 HMDB0003929 [1,0,0,0,0,0|3,0,0]=4 7 B6R1.2 O=C1OCC=C1 HMDB0032330 [1,0,0,0,0,0|0,0,2]=3 8 B6R1.2 SC1=CC=CS1 HMDB0029720 [1,0,0,0,0,0|0,2,0]=3 9 B8R1.1 CC1=CC=C(S1)C=O HMDB0032431 [0,1,0,0,0,0|0,1,2]=4 10 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [0,1,0,0,0,0|1,0,0]=2 11 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [0,1,0,0,0,0|1,1,0]=3 12 B8R1.1 CCC1=CSC(C)=N1 HMDB0029731 [0,1,0,0,0,0|3,0,0]=4 13 B8R1.1 CCC1=NC(C)=CS1 HMDB0029730 [0,1,0,0,0,0|2,1,0]=4 14 B8R1.7 OC(=O)C1=CC=CN1 HMDB0004230 [0,1,0,0,0,0|1,0,1]=3 15 B8R1.7 OC(=O)C1=CC=CO1 HMDB0000617 [0,1,0,0,0,0|0,0,1]=2 16 B8R1.7 OC(=O)C1=COC=C1 HMDB0000444 [0,1,0,0,0,0|2,0,1]=4 17 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [0,1,0,0,0,0|2,1,0]=4 18 B8R1.8 NCCC1=CNC=N1 HMDB0000870 [0,1,0,0,0,0|3,0,0]=4 19 B8R1.8 O=CCC1=CN=CN1 HMDB0003905 [0,1,0,0,0,0|2,0,1]=4 20 B8R1.11 CCC1=C(C)N=CS1 HMDB0029732 [0,1,0,0,0,0|2,1,0]=4 21 B6R0.6 C/C=C\CCCO HMDB0031502 [0,0,1,0,0,0|1,0,2]=4 22 B6R0.6 CC/C=C\CC=O HMDB0031498 [0,0,1,0,0,0|1,0,2]=4 23 B6R0.6 CC/C=C\CCO HMDB0030003 [0,0,1,0,0,0|1,0,2]=4 24 B6R0.6 CCC/C=C/CO HMDB0030952 [0,0,1,0,0,0|1,0,2]=4 25 B6R0.6 CCC=CCC=O HMDB0031497 [0,0,1,0,0,0|1,0,2]=4 26 B6R0.6 CCCC=CC=O HMDB0031496 [0,0,1,0,0,0|1,0,2]=4 27 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [0,0,0,0,0,1|2,0,1]=4 28 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [0,0,0,0,0,1|2,0,0]=3 29 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [0,0,0,0,0,1|2,0,0]=3 30 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [0,0,0,0,0,1|1,0,2]=4 31 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [0,0,0,0,0,1|1,1,0]=3 32 B5R0.1 C/C=C/C(C)=O HMDB0001184 [1,0,1,0,0,0|0,0,2]=4 33 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,0,1,0,0,0|0,0,2]=4 34 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,0,1,0,0,0|0,0,2]=4 35 B5R0.1 CC(=O)CC=C HMDB0031606 [1,0,1,0,0,0|0,0,2]=4 36 B5R0.1 CC(=O)OC=C HMDB0031209 [1,0,1,0,0,0|1,0,0]=3 37 B5R0.1 CC(C)=CC=O HMDB0012157 [1,0,1,0,0,0|2,0,0]=4 38 B5R0.2 C=C/C=C\C=O HMDB0031597 [1,0,1,0,0,0|0,0,2]=4 39 B5R0.2 CC/C=C\C=O HMDB0031601 [1,0,1,0,0,0|0,0,2]=4 40 B5R0.2 CC/C=C\CO HMDB0031604 [1,0,1,0,0,0|0,0,2]=4 41 B5R0.3 CCC(=O)C=C HMDB0031607 [1,0,1,0,0,0|1,0,1]=4 42 B5R0.3 CCC(O)C=C HMDB0031605 [1,0,1,0,0,0|1,0,1]=4 43 B5R0.3 OCC(O)C=O HMDB0001051 [1,0,1,0,0,0|1,0,1]=4 44 B5R1.1 O1C=CC=C1 HMDB0013785 [2,0,0,0,0,0|0,0,0]=2 45 B5R1.1 S1C=CC=C1 HMDB0029718 [2,0,0,0,0,0|0,1,0]=3 46 B5R1.1 S1C=CN=C1 HMDB0029713 [2,0,0,0,0,0|1,1,0]=4 47 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [0,1,1,0,0,0|1,0,1]=4 48 B7R0.3 CCC(=O)OCC=C HMDB0029487 [0,1,1,0,0,0|2,0,0]=4 49 B7R0.1 C/C=C\C/C=C/CO HMDB0040339 [0,1,1,0,0,0|1,0,0]=3 50 B7R0.1 CC/C=C/C=C/CO HMDB0032301 [0,1,1,0,0,0|1,0,0]=3 51 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,1,1,0,0,0|1,0,1]=4 52 B7R0.4 CCC/C=C/C(O)=O HMDB0010719 [0,1,1,0,0,0|1,0,1]=4 53 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [1,1,0,0,0,0|1,0,1]=4 54 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [1,1,0,0,0,0|0,0,1]=3 55 B7R1.2 OC1C=CC(O)=N1 HMDB0030276 [1,1,0,0,0,0|1,0,1]=4 56 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [0,1,0,0,0,1|2,0,0]=4 57 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [0,1,0,0,0,1|2,0,0]=4 58 B9R1.1 NCC1=CC=C(O)C=C1 HMDB0032578 [0,1,0,0,0,1|2,0,0]=4 59 B9R1.1 OCC1=CC=C(O)C=C1 HMDB0011724 [0,1,0,0,0,1|1,0,0]=3 60 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [0,1,0,0,0,1|2,0,0]=4 61 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,1,0,0,0,1|1,0,0]=3 62 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [0,1,0,0,0,1|1,1,0]=4 63 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [0,1,0,0,0,1|1,0,1]=4 64 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,1,0,0,0,1|1,0,1]=4 65 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [0,1,0,0,0,1|2,0,0]=4 66 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [0,1,0,0,0,1|1,1,0]=4 67 B9R1.8 NCCC1=CC=CC=C1 HMDB0012275 [0,1,0,0,0,1|2,0,0]=4 68 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [0,1,0,0,0,1|1,0,1]=4 69 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [0,1,0,0,0,1|1,1,0]=4 70 B9R1.15 OC1=C(COC=C1)C=O HMDB0031256 [0,1,0,0,0,1|0,0,2]=4 71 B9R1.132 CCC1=C(O)C(=O)CO1 HMDB0031847 [0,2,0,0,0,0|1,0,1]=4 72 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,2,0,0,0,0|2,0,0]=4 73 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [0,2,0,0,0,0|0,0,1]=3 74 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,2,0,0,0,0|0,1,1]=4 75 B9R1.13 OC(=O)CC1=CN=CN1 HMDB0002024 [0,2,0,0,0,0|2,0,0]=4 76 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,0,1,1,0,0|2,0,0]=4 77 B7R1.3 OC1=CC=CC=N1 HMDB0013751 [0,0,1,1,0,0|2,0,0]=4