0 B9R1.35 CC(=O)C1=CC=C(C)O1 HMDB0035226 [0,0,0,0,0,0|3,0,0]=3 1 B9R1.35 CC(=O)C1=CC=C(C)S1 HMDB0033130 [0,0,0,0,0,0|3,0,0]=3 2 B9R1.35 CC(C)C1=CSC(C)=N1 HMDB0040100 [0,0,0,0,0,0|3,0,1]=4 3 B9R1.35 OC(=O)C1=CC(O)=CN1 HMDB0034368 [0,0,0,0,0,0|3,0,0]=3 4 B9R1.35 OC(=O)C1CSC(=S)N1 HMDB0041280 [0,0,0,0,0,0|2,0,2]=4 5 B8R1.1 CC1=CC=C(O1)C=O HMDB0033002 [1,0,0,0,0,0|2,0,0]=3 6 B8R1.1 CC1=CC=C(S1)C=O HMDB0032431 [1,0,0,0,0,0|2,0,0]=3 7 B8R1.1 CCC1=CSC(C)=N1 HMDB0029731 [1,0,0,0,0,0|2,0,1]=4 8 B8R1.7 CC(=O)C1=CC=CN1 HMDB0035882 [1,0,0,0,0,0|3,0,0]=4 9 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [1,0,0,0,0,0|3,0,0]=4 10 B8R1.7 CC(=O)C1=CC=CS1 HMDB0033133 [1,0,0,0,0,0|3,0,0]=4 11 B8R1.7 CC(=O)C1=CSC=C1 HMDB0033134 [1,0,0,0,0,0|1,0,0]=2 12 B10R1.14 CCC(=O)C1=CC=C(C)S1 HMDB0040231 [0,1,0,0,0,0|3,0,0]=4 13 B10R1.59 CC(=O)C1=C(C)C=C(C)O1 HMDB0032159 [0,1,0,0,0,0|3,0,0]=4 14 B10R1.59 CC(=O)C1=C(C)N=C(C)O1 HMDB0038174 [0,1,0,0,0,0|3,0,0]=4 15 B10R1.59 CC(=O)C1=C(C)N=C(C)S1 HMDB0041484 [0,1,0,0,0,0|3,0,0]=4 16 B10R1.59 CC(=O)C1=C(C)OC(C)=C1 HMDB0029563 [0,1,0,0,0,0|1,1,0]=3 17 B10R1.59 CC(=O)C1=C(C)SC(C)=C1 HMDB0040589 [0,1,0,0,0,0|1,0,0]=2 18 B10R1.59 CC(=O)C1=C(O)C=C(C)S1 HMDB0032334 [0,1,0,0,0,0|3,0,0]=4 19 B8R0.9 COC(=O)/C=C\C(O)=O HMDB0033809 [0,0,1,0,0,0|1,1,1]=4 20 B8R0.23 C/C(=C/C(O)=O)C(O)=O HMDB0000634 [0,0,1,0,0,0|1,1,1]=4 21 B8R0.23 C/C(=C\C(O)=O)C(O)=O HMDB0000749 [0,0,1,0,0,0|1,1,1]=4 22 B8R0.23 CC(C)/C=C(\C)C(O)=O HMDB0039819 [0,0,1,0,0,0|1,0,2]=4 23 B8R0.28 CC(C)=C/C=C\C(C)=O HMDB0031582 [0,0,1,0,0,0|2,0,1]=4 24 B8R0.28 OC(=O)C/C=C/C(O)=O HMDB0000620 [0,0,1,0,0,0|3,0,0]=4 25 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [0,0,0,0,0,1|3,0,0]=4 26 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [0,0,0,0,0,1|2,0,0]=3 27 B10R1.13 CC(=O)C1=NC=C(C)C=C1 HMDB0040222 [0,0,0,0,0,1|2,0,0]=3 28 B10R1.13 CC(O)C1=CC=C(C)C=C1 HMDB0034378 [0,0,0,0,0,1|2,0,1]=4 29 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [0,0,0,0,0,1|1,0,0]=2 30 B10R1.113 CC(=O)C1=CC=CC(C)=N1 HMDB0037072 [0,0,0,0,0,1|3,0,0]=4 31 B10R1.113 CC(=O)C1=CC=NC(C)=C1 HMDB0040223 [0,0,0,0,0,1|2,0,0]=3 32 B10R1.113 CC(=O)C1=NC(C)=NC=C1 HMDB0037819 [0,0,0,0,0,1|3,0,0]=4 33 B10R1.113 CC(=O)C1=NC=CC(C)=C1 HMDB0037071 [0,0,0,0,0,1|2,0,0]=3 34 B10R1.113 CN1CCC=C(C1)C(O)=O HMDB0030352 [0,0,0,0,0,1|2,0,1]=4 35 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [0,0,0,0,0,1|2,0,1]=4 36 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [1,0,1,0,0,0|1,0,0]=3 37 B7R0.4 CCC/C=C/C(O)=O HMDB0010719 [1,0,1,0,0,0|1,0,1]=4 38 B7R0.5 C/C=C\C(C)C(O)=O HMDB0031562 [1,0,1,0,0,0|0,0,2]=4 39 B7R0.5 CC/C=C(/C)C(O)=O HMDB0031560 [1,0,1,0,0,0|0,0,2]=4 40 B7R0.6 CC(C)/C=C\C(O)=O HMDB0031561 [1,0,1,0,0,0|0,0,2]=4 41 B7R0.6 OC(=O)/C=C/C(O)=O HMDB0000134 [1,0,1,0,0,0|1,1,0]=4 42 B7R0.6 OC(=O)/C=C\C(O)=O HMDB0000176 [1,0,1,0,0,0|1,1,0]=4 43 B7R1.1 CCC1=CSC=C1 HMDB0035385 [2,0,0,0,0,0|1,0,1]=4 44 B7R1.1 CSC1=CSC=C1 HMDB0032939 [2,0,0,0,0,0|2,0,0]=4 45 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [2,0,0,0,0,0|2,0,0]=4 46 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [2,0,0,0,0,0|2,0,0]=4 47 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [2,0,0,0,0,0|2,0,0]=4 48 B7R1.1 OCC1=CSC=C1 HMDB0041504 [2,0,0,0,0,0|0,0,1]=3 49 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [2,0,0,0,0,0|1,0,1]=4 50 B7R1.2 CC1=CC(C)=CO1 HMDB0032965 [2,0,0,0,0,0|0,1,1]=4 51 B7R1.2 CC1=CC(C)=CS1 HMDB0032978 [2,0,0,0,0,0|0,0,1]=3 52 B7R1.2 CC1=CC(S)=CO1 HMDB0039798 [2,0,0,0,0,0|0,2,0]=4 53 B7R1.2 CC1=CC(S)=CS1 HMDB0039788 [2,0,0,0,0,0|0,1,0]=3 54 B7R1.2 CC1=NC(C)=CS1 HMDB0032974 [2,0,0,0,0,0|1,0,1]=4 55 B9R1.21 OCC1=CC=C(O1)C=O HMDB0034355 [1,1,0,0,0,0|2,0,0]=4 56 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [1,1,0,0,0,0|2,0,0]=4 57 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [1,1,0,0,0,0|2,0,0]=4 58 B11R1.3 COC1=CC=C(C=C1)C(C)=O HMDB0032570 [0,1,0,0,0,1|2,0,0]=4 59 B11R1.21 OC(=O)C1=CC(O)=C(O)C=C1 HMDB0001856 [0,1,0,0,0,1|2,0,0]=4 60 B11R1.22 COC(=O)C1=CC=C(O)C=C1 HMDB0032572 [0,1,0,0,0,1|2,0,0]=4 61 B11R1.22 OCC(=O)C1=CC=C(O)C=C1 HMDB0029657 [0,1,0,0,0,1|2,0,0]=4 62 B11R1.166 CC(=O)C1=C(C)C=C(C)C=C1 HMDB0032140 [0,1,0,0,0,1|2,0,0]=4 63 B11R1.166 CC(=O)C1=C(C)N=C(C)C=N1 HMDB0039999 [0,1,0,0,0,1|2,0,0]=4 64 B11R1.166 OC(=O)C1=C(O)C=C(O)C=C1 HMDB0029666 [0,1,0,0,0,1|2,0,0]=4 65 B11R1.645 CC(=O)SC1=C(C)OC(C)=C1 HMDB0032234 [0,1,0,0,0,1|1,1,0]=4 66 B11R1.167 CC(=O)C1=C(O)C=CC(C)=C1 HMDB0032592 [0,1,0,0,0,1|2,0,0]=4 67 B11R1.266 COC1=CC=CC(=C1)C(O)=O HMDB0032606 [0,1,0,0,0,1|1,0,0]=3 68 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [0,0,1,1,0,0|1,0,1]=4 69 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,0,1,1,0,0|1,0,1]=4 70 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [1,0,0,0,0,1|1,0,0]=3 71 B9R1.13 OC(=O)CN1C=CN=C1 HMDB0029736 [1,0,0,0,0,1|2,0,0]=4 72 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [0,0,0,0,0,2|2,0,0]=4 73 B11R1.20 OC(=O)CC1=CC=C(O)C=C1 HMDB0000020 [0,0,0,0,0,2|2,0,0]=4