0 B8R1.7 CC(=O)C1=NCCC1 HMDB0031308 [0,0,0,0,0,0|1,0,3]=4 1 B8R1.7 CC(=O)N1CCC=C1 HMDB0031163 [0,0,0,0,0,0|2,0,1]=3 2 B8R1.7 OC(=O)C1=CC=CN1 HMDB0004230 [0,0,0,0,0,0|2,0,0]=2 3 B8R1.7 OC(=O)C1=CC=CO1 HMDB0000617 [0,0,0,0,0,0|1,0,0]=1 4 B8R1.7 OC(=O)C1=COC=C1 HMDB0000444 [0,0,0,0,0,0|3,0,0]=3 5 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [1,0,0,0,0,0|0,1,1]=3 6 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [1,0,0,0,0,0|0,1,0]=2 7 B7R1.1 OCC1=CC=CO1 HMDB0013742 [1,0,0,0,0,0|0,0,2]=3 8 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,0,0,0,0,0|0,2,1]=4 9 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,1,0,0,0,0|1,0,0]=2 10 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [0,1,0,0,0,0|0,0,0]=1 11 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,1,0,0,0,0|0,1,0]=2 12 B9R1.41 NC(=O)C1=C(N)N=CN1 HMDB0003192 [0,1,0,0,0,0|3,0,0]=4 13 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,0,1,0,0,0|2,0,0]=3 14 B7R0.4 CCC/C=C/C(C)=O HMDB0031486 [0,0,1,0,0,0|1,0,2]=4 15 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [0,0,0,0,0,1|1,0,0]=2 16 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [0,0,0,0,0,1|2,0,1]=4 17 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,0,0,0,0,1|1,0,2]=4 18 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [0,0,0,0,0,1|1,1,1]=4 19 B9R1.6 CN(C)C1=CC=CC=C1 HMDB0001020 [0,0,0,0,0,1|3,0,0]=4 20 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [0,0,0,0,0,1|2,0,0]=3 21 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [0,0,0,0,0,1|2,0,0]=3 22 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [0,0,0,0,0,1|2,0,0]=3 23 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,0,0,0,0,1|2,0,0]=3 24 B9R1.13 OC(=O)CC1=CN=CN1 HMDB0002024 [0,0,0,0,0,1|3,0,0]=4 25 B6R0.4 OC/C=C/C(O)=O HMDB0003381 [1,0,1,0,0,0|1,0,1]=4 26 B6R1.2 CC1=CC=CO1 HMDB0013749 [2,0,0,0,0,0|0,0,0]=2 27 B6R1.2 O=C1OCC=C1 HMDB0032330 [2,0,0,0,0,0|0,0,1]=3 28 B6R1.2 SC1=CC=CS1 HMDB0029720 [2,0,0,0,0,0|0,2,0]=4 29 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [0,1,1,0,0,0|1,0,0]=3 30 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [0,1,1,0,0,0|1,0,0]=3 31 B8R0.9 CC(=O)/C=C/C(=O)C=O HMDB0032651 [0,1,1,0,0,0|0,0,1]=3 32 B8R0.28 CC(C)=C/C=C\C(C)=O HMDB0031582 [0,1,1,0,0,0|1,0,0]=3 33 B8R0.28 OC(=O)C/C=C/C(O)=O HMDB0000620 [0,1,1,0,0,0|1,0,1]=4 34 B8R1.1 CC1=CC=C(S1)C=O HMDB0032431 [1,1,0,0,0,0|0,1,0]=3 35 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [1,1,0,0,0,0|0,0,1]=3 36 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [1,1,0,0,0,0|0,1,1]=4 37 B8R1.8 O=CCC1=CN=CN1 HMDB0003905 [1,1,0,0,0,0|2,0,0]=4 38 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [0,1,0,0,0,1|2,0,0]=4 39 B10R1.13 CC(=C)C1=CC=C(C)CC1 HMDB0037013 [0,1,0,0,0,1|2,0,0]=4 40 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [0,1,0,0,0,1|1,0,0]=3 41 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [0,1,0,0,0,1|2,0,0]=4 42 B10R1.13 NC(=O)C1=CNC(=O)C=N1 HMDB0001978 [0,1,0,0,0,1|2,0,0]=4 43 B10R1.13 NC1=CC=C(C=C1)C(O)=O HMDB0001392 [0,1,0,0,0,1|2,0,0]=4 44 B10R1.13 OC(=O)C1=CC=C(O)C=C1 HMDB0000500 [0,1,0,0,0,1|2,0,0]=4 45 B10R1.13 OC(=O)C1=CN=C(O)C=C1 HMDB0002658 [0,1,0,0,0,1|2,0,0]=4 46 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [0,1,0,0,0,1|1,0,1]=4 47 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,1,0,0,0,1|1,0,0]=3 48 B10R1.15 CNC(=O)C1=CN=CC=C1 HMDB0003152 [0,1,0,0,0,1|1,0,0]=3 49 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [0,1,0,0,0,1|1,0,0]=3 50 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,1,0,0,0,1|1,0,0]=3 51 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,1,0,0,0,1|1,0,0]=3 52 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,1,0,0,0,1|1,0,0]=3 53 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,1,0,0,0,1|1,0,0]=3 54 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [0,1,0,0,0,1|1,0,0]=3 55 B10R1.61 OC(=O)C1=C(O)C=CC=N1 HMDB0013188 [0,1,0,0,0,1|2,0,0]=4 56 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [0,1,0,0,0,1|2,0,0]=4 57 B10R1.113 C[N+]1=CC=CC(=C1)C(N)=O HMDB0000699 [0,1,0,0,0,1|2,0,0]=4 58 B10R1.113 NC(=O)C1=C[N+]([O-])=CC=C1 HMDB0002730 [0,1,0,0,0,1|2,0,0]=4 59 B10R1.113 OC(=O)C1=CC(Cl)=CC=C1 HMDB0001544 [0,1,0,0,0,1|2,0,0]=4 60 B10R1.64 CC(=O)SC1=C(C)OC=C1 HMDB0032160 [0,1,0,0,0,1|2,0,0]=4 61 B10R1.31 OCC1=CC=C(O1)C(O)=O HMDB0002432 [0,2,0,0,0,0|1,0,0]=3 62 B10R1.59 CC(=O)C1=C(C)C=C(C)O1 HMDB0032159 [0,2,0,0,0,0|0,0,0]=2 63 B10R1.59 CC(=O)C1=C(C)OC(C)=C1 HMDB0029563 [0,2,0,0,0,0|2,0,0]=4 64 B10R1.59 CC(=O)C1=C(O)C=C(C)S1 HMDB0032334 [0,2,0,0,0,0|0,1,0]=3 65 B10R1.39 CCN1C=CC=C1C(C)=O HMDB0029759 [0,2,0,0,0,0|1,0,0]=3 66 B8R1.4 CC1=CC=CC(O)=C1 HMDB0002048 [0,0,1,1,0,0|1,0,0]=3 67 B8R1.4 OC1=CC(O)=CC=C1 HMDB0032037 [0,0,1,1,0,0|0,0,2]=4 68 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [0,0,1,1,0,0|1,1,0]=4 69 B8R1.5 O=C1C=CC=CC1=O HMDB0012133 [0,0,1,1,0,0|0,0,2]=4 70 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [0,0,1,1,0,0|1,0,1]=4 71 B8R1.5 OC1=CC=CC=C1O HMDB0000957 [0,0,1,1,0,0|0,0,2]=4 72 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [1,0,0,0,0,1|1,0,1]=4 73 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,0,0,0,0,1|1,0,1]=4 74 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [1,0,0,0,0,1|1,0,1]=4 75 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [1,0,0,0,0,1|1,0,0]=3 76 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [0,0,0,0,0,2|1,0,0]=3 77 B10R1.18 NC(=O)CC1=CC=CC=C1 HMDB0010715 [0,0,0,0,0,2|2,0,0]=4 78 B10R1.18 OC(=O)CC1=CC=CC=C1 HMDB0000209 [0,0,0,0,0,2|2,0,0]=4 79 B10R1.18 OC(=O)CC1=CN=CC=C1 HMDB0001538 [0,0,0,0,0,2|2,0,0]=4 80 B10R1.66 CC(=O)CCC1=CC=CO1 HMDB0032290 [0,0,0,0,0,2|0,0,0]=2