0 B9R1.13 CC(C)CC1=NC=CS1 HMDB0031862 [0,0,0,0,0,0|2,1,1]=4 1 B9R1.13 OC(=O)CC1=CN=CN1 HMDB0002024 [0,0,0,0,0,0|3,0,0]=3 2 B9R1.13 OC(=O)CN1C=CN=C1 HMDB0029736 [0,0,0,0,0,0|4,0,0]=4 3 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [1,0,0,0,0,0|3,0,0]=4 4 B8R1.8 O=CCC1=CN=CN1 HMDB0003905 [1,0,0,0,0,0|2,0,0]=3 5 B10R1.54 CN1C=NC(CC(O)=O)=C1 HMDB0002820 [0,1,0,0,0,0|3,0,0]=4 6 B10R1.64 CC(=O)SC1=C(C)OC=C1 HMDB0032160 [0,1,0,0,0,0|3,0,0]=4 7 B10R1.64 CN1C=NC=C1CC(O)=O HMDB0004988 [0,1,0,0,0,0|3,0,0]=4 8 B8R0.5 CCOC(=O)CC(C)=O HMDB0031216 [0,0,1,0,0,0|1,0,2]=4 9 B8R0.5 CCOC(=O)CC(C)=O HMDB0031218 [0,0,1,0,0,0|1,0,2]=4 10 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [0,0,1,0,0,0|1,0,2]=4 11 B8R1.7 CC(=O)N1CCC=C1 HMDB0031163 [0,0,0,0,1,0|2,0,1]=4 12 B8R1.7 OC(=O)C1=CC=CN1 HMDB0004230 [0,0,0,0,1,0|2,0,0]=3 13 B8R1.7 OC(=O)C1=CC=CO1 HMDB0000617 [0,0,0,0,1,0|1,0,0]=2 14 B8R1.7 OC(=O)C1=COC=C1 HMDB0000444 [0,0,0,0,1,0|3,0,0]=4 15 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [0,0,0,0,0,1|2,0,0]=3 16 B10R1.18 NC(=O)CC1=CC=CC=C1 HMDB0010715 [0,0,0,0,0,1|2,0,0]=3 17 B10R1.18 OC(=O)CC1=CC=CC=C1 HMDB0000209 [0,0,0,0,0,1|2,0,0]=3 18 B10R1.18 OC(=O)CC1=CN=CC=C1 HMDB0001538 [0,0,0,0,0,1|2,0,0]=3 19 B10R1.66 CC(=O)CCC1=CC=CO1 HMDB0032290 [0,0,0,0,0,1|0,0,0]=1 20 B10R1.66 OC(=O)CCC1=CN=CN1 HMDB0002271 [0,0,0,0,0,1|3,0,0]=4 21 B7R0.2 COC(=O)CC(C)=O HMDB0000310 [1,0,1,0,0,0|1,0,1]=4 22 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [1,0,1,0,0,0|2,0,0]=4 23 B7R0.1 O=C/C=C/C=C\C=O HMDB0031180 [1,0,1,0,0,0|0,0,2]=4 24 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [2,0,0,0,0,0|0,1,1]=4 25 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [2,0,0,0,0,0|0,1,0]=3 26 B7R1.1 OCC1=CC=CO1 HMDB0013742 [2,0,0,0,0,0|0,0,1]=3 27 B7R1.1 SCC1=CC=CS1 HMDB0031853 [2,0,0,0,0,0|0,2,0]=4 28 B9R0.2 C/C=C/C=C/COC(C)=O HMDB0032311 [0,1,1,0,0,0|1,0,0]=3 29 B9R0.55 OC(=O)/C=C/C=C/C(O)=O HMDB0002349 [0,1,1,0,0,0|1,0,1]=4 30 B9R0.55 OC(=O)/C=C\C=C/C(O)=O HMDB0006331 [0,1,1,0,0,0|1,0,1]=4 31 B9R0.55 OC(=O)C/C=C/CC(O)=O HMDB0000393 [0,1,1,0,0,0|1,0,1]=4 32 B9R0.55 OC(=O)CC/C=C/C(O)=O HMDB0013311 [0,1,1,0,0,0|1,0,1]=4 33 B9R1.7 CN1C=NC(CC=O)=C1 HMDB0004181 [1,1,0,0,0,0|2,0,0]=4 34 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [1,1,0,0,0,0|1,0,1]=4 35 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [0,1,0,0,0,1|2,0,0]=4 36 B11R1.36 CC(C(O)=O)C1=CC=CC=C1 HMDB0011743 [0,1,0,0,0,1|2,0,0]=4 37 B11R1.36 NC(C(O)=O)C1=CC=CC=C1 HMDB0002210 [0,1,0,0,0,1|2,0,0]=4 38 B11R1.36 O[C@H](C(O)=O)C1=CC=CC=C1 HMDB0000703 [0,1,0,0,0,1|2,0,0]=4 39 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,1,0,0,0,1|1,0,1]=4 40 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,1,0,0,0,1|1,0,0]=3 41 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,1,0,0,0,1|2,0,0]=4 42 B11R1.86 OC(=O)CC1=CC=CC=C1O HMDB0000669 [0,1,0,0,0,1|2,0,0]=4 43 B11R1.157 CC1=CC(CC(O)=O)=CC=C1 HMDB0002222 [0,1,0,0,0,1|2,0,0]=4 44 B11R1.25 COC(=O)/C=C/C1=CC=CO1 HMDB0032399 [0,1,0,0,0,1|0,0,1]=3 45 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,0,0,0,0,1|1,0,1]=4 46 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,0,0,0,0,1|2,0,0]=4 47 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [1,0,0,0,0,1|1,0,0]=3 48 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [0,0,0,0,0,2|1,0,1]=4 49 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,0,0,0,0,2|1,0,0]=3 50 B11R1.91 OC(=O)CCC1=CC=CC=C1 HMDB0000764 [0,0,0,0,0,2|2,0,0]=4 51 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [0,0,0,0,0,2|2,0,0]=4 52 B11R1.172 CC(=O)NCCC1=CN=CN1 HMDB0013253 [0,0,0,0,0,2|2,0,0]=4