0 B8R1.7 CC(=O)C1=NCCC1 HMDB0031308 [0,0,0,0,0,0|1,0,2]=3 1 B8R1.7 CC(=O)N1CCC=C1 HMDB0031163 [0,0,0,0,0,0|3,0,1]=4 2 B8R1.7 OC(=O)C1=CC=CN1 HMDB0004230 [0,0,0,0,0,0|2,0,1]=3 3 B8R1.7 OC(=O)C1=CC=CO1 HMDB0000617 [0,0,0,0,0,0|2,1,0]=3 4 B8R1.7 OC(=O)C1=COC=C1 HMDB0000444 [0,0,0,0,0,0|4,0,0]=4 5 B8R1.7 OC(=O)C1CCC=N1 HMDB0001301 [0,0,0,0,0,0|2,0,2]=4 6 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [1,0,0,0,0,0|1,0,1]=3 7 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [1,0,0,0,0,0|1,0,0]=2 8 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,0,0,0,0,0|1,1,1]=4 9 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,1,0,0,0,0|1,0,1]=3 10 B9R1.11 CCC(=O)C1=NCCS1 HMDB0032493 [0,1,0,0,0,0|0,0,2]=3 11 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [0,1,0,0,0,0|1,1,0]=3 12 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,1,0,0,0,0|1,0,0]=2 13 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,0,1,0,0,0|3,0,0]=4 14 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [0,0,0,0,0,1|1,0,0]=2 15 B9R1.6 CC(=O)C1=NCCCC1 HMDB0030345 [0,0,0,0,0,1|1,0,2]=4 16 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [0,0,0,0,0,1|3,0,0]=4 17 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [0,0,0,0,0,1|2,0,0]=3 18 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [0,0,0,0,0,1|2,0,0]=3 19 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,0,0,0,0,1|2,0,0]=3 20 B9R1.13 CC(C)CC1=NC=CS1 HMDB0031862 [0,0,0,0,0,1|1,0,1]=3 21 B6R1.2 CC1=CC=CO1 HMDB0013749 [2,0,0,0,0,0|1,1,0]=4 22 B6R1.2 CC1=NCCS1 HMDB0029555 [2,0,0,0,0,0|0,0,2]=4 23 B6R1.2 SC1=CC=CS1 HMDB0029720 [2,0,0,0,0,0|1,1,0]=4 24 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [0,1,1,0,0,0|2,0,0]=4 25 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [0,1,1,0,0,0|2,0,0]=4 26 B8R0.9 CC(=O)/C=C/C(=O)C=O HMDB0032651 [0,1,1,0,0,0|1,1,0]=4 27 B8R0.28 CC(C)=C/C=C\C(C)=O HMDB0031582 [0,1,1,0,0,0|2,0,0]=4 28 B8R1.1 CC1=CC=C(S1)C=O HMDB0032431 [1,1,0,0,0,0|1,0,0]=3 29 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [1,1,0,0,0,0|1,0,1]=4 30 B8R1.1 CCC1=NC(C)=CS1 HMDB0029730 [1,1,0,0,0,0|0,0,1]=3 31 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [0,1,0,0,0,1|2,0,0]=4 32 B10R1.13 NC(=O)C1=CNC(=O)C=N1 HMDB0001978 [0,1,0,0,0,1|2,0,0]=4 33 B10R1.13 OC(=O)C1=CN=C(O)C=C1 HMDB0002658 [0,1,0,0,0,1|2,0,0]=4 34 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,1,0,0,0,1|2,0,0]=4 35 B10R1.15 CNC(=O)C1=CN=CC=C1 HMDB0003152 [0,1,0,0,0,1|1,0,0]=3 36 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [0,1,0,0,0,1|1,0,0]=3 37 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,1,0,0,0,1|2,0,0]=4 38 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,1,0,0,0,1|2,0,0]=4 39 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,1,0,0,0,1|2,0,0]=4 40 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,1,0,0,0,1|2,0,0]=4 41 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [0,1,0,0,0,1|1,0,0]=3 42 B10R1.61 OC(=O)C1=C(O)C=CC=N1 HMDB0013188 [0,1,0,0,0,1|2,0,0]=4 43 B10R1.59 CC(=O)C1=C(C)C=C(C)O1 HMDB0032159 [0,2,0,0,0,0|1,1,0]=4 44 B10R1.59 CC(=O)C1=C(O)C=C(C)S1 HMDB0032334 [0,2,0,0,0,0|1,0,0]=3 45 B10R1.39 CCN1C=CC=C1C(C)=O HMDB0029759 [0,2,0,0,0,0|1,0,1]=4 46 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [0,0,1,1,0,0|2,0,0]=4 47 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,0,0,0,0,1|1,0,1]=4 48 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [1,0,0,0,0,1|1,0,1]=4 49 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [1,0,0,0,0,1|2,0,0]=4 50 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [0,0,0,0,0,2|2,0,0]=4 51 B10R1.18 OC(=O)CC1=CN=CC=C1 HMDB0001538 [0,0,0,0,0,2|2,0,0]=4 52 B10R1.66 CC(=O)CCC1=CC=CO1 HMDB0032290 [0,0,0,0,0,2|1,1,0]=4