0 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [0,0,0,0,0,0|1,1,0]=2 1 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [0,0,0,0,0,0|0,1,0]=1 2 B7R1.1 OCC1=CC=CO1 HMDB0013742 [0,0,0,0,0,0|0,0,2]=2 3 B7R1.1 SCC1=CC=CS1 HMDB0031853 [0,0,0,0,0,0|0,2,1]=3 4 B6R1.2 CC1=CC=CO1 HMDB0013749 [1,0,0,0,0,0|0,0,1]=2 5 B6R1.2 NC1=CN=CN1 HMDB0003929 [1,0,0,0,0,0|3,0,0]=4 6 B6R1.2 O=C1CCCO1 HMDB0000549 [1,0,0,0,0,0|0,0,3]=4 7 B6R1.2 O=C1CN=CN1 HMDB0004363 [1,0,0,0,0,0|2,0,1]=4 8 B6R1.2 O=C1OCC=C1 HMDB0032330 [1,0,0,0,0,0|0,0,1]=2 9 B6R1.2 SC1=CC=CS1 HMDB0029720 [1,0,0,0,0,0|0,2,0]=3 10 B8R1.1 CC1=CC=C(S1)C=O HMDB0032431 [0,1,0,0,0,0|0,1,0]=2 11 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [0,1,0,0,0,0|1,0,1]=3 12 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [0,1,0,0,0,0|1,1,1]=4 13 B8R1.7 CC(=O)N1CCC=C1 HMDB0031163 [0,1,0,0,0,0|2,0,1]=4 14 B8R1.7 OC(=O)C1=CC=CN1 HMDB0004230 [0,1,0,0,0,0|1,0,0]=2 15 B8R1.7 OC(=O)C1=CC=CO1 HMDB0000617 [0,1,0,0,0,0|0,0,0]=1 16 B8R1.7 OC(=O)C1=COC=C1 HMDB0000444 [0,1,0,0,0,0|2,0,0]=3 17 B8R1.8 O=CCC1=CN=CN1 HMDB0003905 [0,1,0,0,0,0|2,0,0]=3 18 B8R1.11 CC1=C(SC=N1)C=C HMDB0031858 [0,1,0,0,0,0|2,1,0]=4 19 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,0,1,0,0,0|1,0,2]=4 20 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,0,1,0,0,0|1,0,2]=4 21 B6R0.6 CC/C=C\CC=O HMDB0031498 [0,0,1,0,0,0|1,0,2]=4 22 B6R0.6 CCC=CCC=O HMDB0031497 [0,0,1,0,0,0|1,0,2]=4 23 B6R0.6 CCCC=CC=O HMDB0031496 [0,0,1,0,0,0|1,0,2]=4 24 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [0,0,0,0,0,1|2,0,0]=3 25 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [0,0,0,0,0,1|2,0,1]=4 26 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [0,0,0,0,0,1|2,0,1]=4 27 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [0,0,0,0,0,1|1,0,0]=2 28 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [0,0,0,0,0,1|1,1,1]=4 29 B5R0.1 C/C=C/C(C)=O HMDB0001184 [1,0,1,0,0,0|1,0,1]=4 30 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,0,1,0,0,0|0,0,1]=3 31 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,0,1,0,0,0|0,0,1]=3 32 B5R0.1 CC(=O)CC=C HMDB0031606 [1,0,1,0,0,0|1,0,1]=4 33 B5R0.1 CC(=O)OC=C HMDB0031209 [1,0,1,0,0,0|0,0,1]=3 34 B5R0.1 OC(=O)CC=O HMDB0011111 [1,0,1,0,0,0|1,0,1]=4 35 B5R0.2 C=C/C=C\C=O HMDB0031597 [1,0,1,0,0,0|0,0,0]=2 36 B5R0.2 C=CCCC=O HMDB0032458 [1,0,1,0,0,0|0,0,2]=4 37 B5R0.2 CC/C=C\C=O HMDB0031601 [1,0,1,0,0,0|0,0,2]=4 38 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,0,1,0,0,0|0,0,2]=4 39 B5R0.3 CCC(=O)C=C HMDB0031607 [1,0,1,0,0,0|1,0,1]=4 40 B5R1.1 O1C=CC=C1 HMDB0013785 [2,0,0,0,0,0|0,0,0]=2 41 B5R1.1 S1C=CC=C1 HMDB0029718 [2,0,0,0,0,0|0,1,0]=3 42 B5R1.1 S1C=CN=C1 HMDB0029713 [2,0,0,0,0,0|1,1,0]=4 43 B7R0.1 C/C=C\C/C=C/CO HMDB0040339 [0,1,1,0,0,0|1,0,1]=4 44 B7R0.1 CC/C=C/C=C/CO HMDB0032301 [0,1,1,0,0,0|1,0,1]=4 45 B7R0.1 O=C/C=C/C=C\C=O HMDB0031180 [0,1,1,0,0,0|0,0,1]=3 46 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,1,1,0,0,0|1,0,0]=3 47 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [1,1,0,0,0,0|1,0,1]=4 48 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [1,1,0,0,0,0|0,0,1]=3 49 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [1,1,0,0,0,0|0,0,2]=4 50 B7R1.4 CC1=CCCC1=O HMDB0031545 [1,1,0,0,0,0|1,0,1]=4 51 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [0,1,0,0,0,1|1,0,0]=3 52 B9R1.1 OC1=CC=C(C=C)C=C1 HMDB0004072 [0,1,0,0,0,1|2,0,0]=4 53 B9R1.1 OC1=CC=C(C=O)C=C1 HMDB0011718 [0,1,0,0,0,1|1,0,0]=3 54 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [0,1,0,0,0,1|1,0,0]=3 55 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [0,1,0,0,0,1|1,0,0]=3 56 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [0,1,0,0,0,1|1,0,0]=3 57 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [0,1,0,0,0,1|1,0,0]=3 58 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [0,1,0,0,0,1|1,0,0]=3 59 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,1,0,0,0,1|1,0,0]=3 60 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [0,1,0,0,0,1|2,0,0]=4 61 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [0,1,0,0,0,1|1,0,0]=3 62 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [0,1,0,0,0,1|1,0,0]=3 63 B9R1.15 OC1=C(COC=C1)C=O HMDB0031256 [0,1,0,0,0,1|0,0,0]=2 64 B9R1.7 CN1C=NC(CC=O)=C1 HMDB0004181 [0,2,0,0,0,0|2,0,0]=4 65 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,2,0,0,0,0|1,0,0]=3 66 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [0,2,0,0,0,0|0,0,0]=2 67 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,2,0,0,0,0|0,1,0]=3 68 B9R1.41 NC(=O)C1=C(N)N=CN1 HMDB0003192 [0,2,0,0,0,0|2,0,0]=4 69 B9R1.13 OC(=O)CC1=CN=CN1 HMDB0002024 [0,2,0,0,0,0|2,0,0]=4 70 B7R1.3 NC1=CC=CC=C1 HMDB0003012 [0,0,1,1,0,0|2,0,0]=4 71 B7R1.3 OC1=CC=CC=N1 HMDB0013751 [0,0,1,1,0,0|2,0,0]=4 72 B9R2.3 S1C=CC2=C1SC=C2 HMDB0029716 [0,1,0,1,0,0|1,1,0]=4