0 B9R1.41 CC(=O)C1=C(C)C=CO1 HMDB0034877 [0,0,0,0,0,0|2,0,0]=2 1 B9R1.41 CC(=O)C1=C(C)C=CS1 HMDB0041502 [0,0,0,0,0,0|2,0,0]=2 2 B9R1.41 CN1C=CC=C1C(C)=O HMDB0040360 [0,0,0,0,0,0|0,0,0]=0 3 B8R1.7 CC(=O)C1=CC=CN1 HMDB0035882 [1,0,0,0,0,0|0,0,0]=1 4 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [1,0,0,0,0,0|1,0,0]=2 5 B8R1.7 CC(=O)C1=CC=CS1 HMDB0033133 [1,0,0,0,0,0|1,0,0]=2 6 B8R1.7 CC(=O)C1=CSC=C1 HMDB0033134 [1,0,0,0,0,0|2,0,0]=3 7 B8R1.7 CC(=O)C1=NC=CO1 HMDB0038175 [1,0,0,0,0,0|1,0,1]=3 8 B8R1.7 CC(=O)C1=NC=CS1 HMDB0032964 [1,0,0,0,0,0|1,0,1]=3 9 B8R1.7 CC(=O)N1CCC=C1 HMDB0031163 [1,0,0,0,0,0|2,0,1]=4 10 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [1,0,0,0,0,0|2,0,1]=4 11 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [1,0,0,0,0,0|1,1,1]=4 12 B8R1.11 CN1C=CC=C1C=O HMDB0040582 [1,0,0,0,0,0|0,0,0]=1 13 B8R1.11 CSC1=C(C)OC=C1 HMDB0036610 [1,0,0,0,0,0|3,0,0]=4 14 B10R1.39 CCN1C=CC=C1C(C)=O HMDB0029759 [0,1,0,0,0,0|0,0,0]=1 15 B10R1.59 CC(=O)C1=C(C)C=C(C)O1 HMDB0032159 [0,1,0,0,0,0|2,0,0]=3 16 B10R1.59 CC(=O)C1=C(C)N=C(C)O1 HMDB0038174 [0,1,0,0,0,0|3,0,0]=4 17 B10R1.59 CC(=O)C1=C(C)N=C(C)S1 HMDB0041484 [0,1,0,0,0,0|3,0,0]=4 18 B10R1.59 CC(=O)C1=C(C)OC(C)=C1 HMDB0029563 [0,1,0,0,0,0|2,0,0]=3 19 B10R1.59 CC(=O)C1=C(C)SC(C)=C1 HMDB0040589 [0,1,0,0,0,0|2,0,0]=3 20 B10R1.59 CC(=O)C1=C(O)C=C(C)S1 HMDB0032334 [0,1,0,0,0,0|3,0,0]=4 21 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [0,0,1,0,0,0|1,0,0]=2 22 B8R0.7 CC/C=C\CCC(C)=O HMDB0035390 [0,0,1,0,0,0|1,0,2]=4 23 B8R0.7 CCCC/C=C/C(C)=O HMDB0033547 [0,0,1,0,0,0|1,0,2]=4 24 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,0,0,0,0,1|2,0,0]=3 25 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,0,0,0,0,1|2,0,0]=3 26 B10R1.61 CC(=O)C1=CC=NC=C1C HMDB0040224 [0,0,0,0,0,1|1,0,0]=2 27 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [0,0,0,0,0,1|2,0,0]=3 28 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [0,0,0,0,0,1|2,0,1]=4 29 B10R1.61 NC(=O)C1=CC=CC=C1N HMDB0033947 [0,0,0,0,0,1|3,0,0]=4 30 B10R1.64 CC(=O)SC1=C(C)OC=C1 HMDB0032160 [0,0,0,0,0,1|2,0,0]=3 31 B10R1.113 CC(=O)C1=CC=CC(C)=N1 HMDB0037072 [0,0,0,0,0,1|1,0,0]=2 32 B10R1.113 CC(=O)C1=CC=NC(C)=C1 HMDB0040223 [0,0,0,0,0,1|2,0,0]=3 33 B10R1.113 CC(=O)C1=NC(C)=NC=C1 HMDB0037819 [0,0,0,0,0,1|2,0,0]=3 34 B10R1.113 CC(=O)C1=NC=CC(C)=C1 HMDB0037071 [0,0,0,0,0,1|2,0,0]=3 35 B10R1.113 CC(C)C1=CC=CC(C)=C1 HMDB0037051 [0,0,0,0,0,1|2,0,1]=4 36 B10R1.113 CN1CCC=C(C1)C(O)=O HMDB0030352 [0,0,0,0,0,1|1,0,2]=4 37 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [0,0,0,0,0,1|1,0,1]=3 38 B7R0.5 CC(=O)C(/C)=C\C=O HMDB0033569 [1,0,1,0,0,0|1,0,0]=3 39 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [1,0,1,0,0,0|1,0,0]=3 40 B7R0.4 CC/C=C/CC(C)=O HMDB0031487 [1,0,1,0,0,0|0,0,2]=4 41 B7R0.4 CCC/C=C/C(C)=O HMDB0031486 [1,0,1,0,0,0|0,0,2]=4 42 B7R0.1 O=C/C=C/C=C\C=O HMDB0031180 [1,0,1,0,0,0|2,0,0]=4 43 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [2,0,0,0,0,0|1,0,1]=4 44 B7R1.1 CCC1=CC=CO1 HMDB0040587 [2,0,0,0,0,0|1,0,1]=4 45 B7R1.1 CCC1=CC=CS1 HMDB0035384 [2,0,0,0,0,0|1,0,1]=4 46 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [2,0,0,0,0,0|0,0,0]=2 47 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [2,0,0,0,0,0|1,0,0]=3 48 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [2,0,0,0,0,0|1,0,0]=3 49 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [2,0,0,0,0,0|2,0,0]=4 50 B7R1.4 CC1=CSC=C1C HMDB0032980 [2,0,0,0,0,0|2,0,0]=4 51 B9R0.2 C/C=C/C=C/COC(C)=O HMDB0032311 [0,1,1,0,0,0|1,0,1]=4 52 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [1,1,0,0,0,0|0,0,0]=2 53 B9R1.11 CCC(=O)C1=CC=CO1 HMDB0040280 [1,1,0,0,0,0|1,0,0]=3 54 B9R1.11 CCC(=O)C1=CC=CS1 HMDB0033159 [1,1,0,0,0,0|1,0,0]=3 55 B9R1.11 CCC(=O)C1=NC=CS1 HMDB0037168 [1,1,0,0,0,0|1,0,1]=4 56 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [1,1,0,0,0,0|1,0,0]=3 57 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [1,1,0,0,0,0|1,0,0]=3 58 B9R1.11 CSC(=O)C1=CC=CO1 HMDB0037762 [1,1,0,0,0,0|1,0,0]=3 59 B9R1.35 CC(=O)C1=CC=C(C)O1 HMDB0035226 [1,1,0,0,0,0|1,0,0]=3 60 B9R1.35 CC(=O)C1=CC=C(C)S1 HMDB0033130 [1,1,0,0,0,0|1,0,0]=3 61 B9R1.35 OC(=O)C1=CC(O)=CN1 HMDB0034368 [1,1,0,0,0,0|1,0,0]=3 62 B9R1.14 CCN1C=CC=C1C=O HMDB0036058 [1,1,0,0,0,0|0,0,0]=2 63 B11R1.53 CCC1=NC=CN=C1C(C)=O HMDB0029410 [0,1,0,0,0,1|2,0,0]=4 64 B11R1.53 CNC1=CC=CC=C1C(O)=O HMDB0032609 [0,1,0,0,0,1|2,0,0]=4 65 B11R1.53 COC1=CC=CC=C1C(C)=O HMDB0032569 [0,1,0,0,0,1|1,0,0]=3 66 B11R1.53 COC1=CC=CC=C1C(O)=O HMDB0032604 [0,1,0,0,0,1|2,0,0]=4 67 B11R1.53 OCC1=CC=CC=C1C(O)=O HMDB0032594 [0,1,0,0,0,1|2,0,0]=4 68 B11R1.156 CC(=O)C1=C(O)C=CC=C1O HMDB0029660 [0,1,0,0,0,1|2,0,0]=4 69 B11R1.159 CC(=O)C1=C(O)C(O)=CC=C1 HMDB0029658 [0,1,0,0,0,1|2,0,0]=4 70 B11R1.166 CC(=O)C1=C(C)C=C(C)C=C1 HMDB0032140 [0,1,0,0,0,1|1,0,0]=3 71 B11R1.166 CC(=O)C1=C(C)N=C(C)C=N1 HMDB0039999 [0,1,0,0,0,1|2,0,0]=4 72 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 HMDB0029659 [0,1,0,0,0,1|2,0,0]=4 73 B11R1.167 CC(=O)C1=C(C)N=CC(C)=N1 HMDB0039998 [0,1,0,0,0,1|2,0,0]=4 74 B11R1.167 CC(=O)C1=C(O)C=CC(C)=C1 HMDB0032592 [0,1,0,0,0,1|2,0,0]=4 75 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 HMDB0032629 [0,1,0,0,0,1|2,0,0]=4 76 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [0,1,0,0,0,1|2,0,0]=4 77 B11R1.222 COC(=O)C1=CC=CC=C1O HMDB0034172 [0,1,0,0,0,1|2,0,0]=4 78 B11R1.645 CC(=O)SC1=C(C)OC(C)=C1 HMDB0032234 [0,1,0,0,0,1|2,0,0]=4 79 B11R1.21 CC(=O)C1=CC(O)=C(O)C=C1 HMDB0029661 [0,1,0,0,0,1|2,0,0]=4 80 B11R1.23 COC(=O)C1=CCCN(C)C1 HMDB0030353 [0,1,0,0,0,1|0,0,2]=4 81 B11R1.74 CC(=O)C1=CC(O)=CC(O)=C1 HMDB0029662 [0,1,0,0,0,1|2,0,0]=4 82 B11R1.266 COC1=CC=CC(=C1)C(O)=O HMDB0032606 [0,1,0,0,0,1|2,0,0]=4 83 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [0,0,1,1,0,0|1,0,1]=4 84 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [0,0,1,1,0,0|2,0,0]=4 85 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [0,0,1,1,0,0|0,0,2]=4 86 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [0,0,1,1,0,0|2,0,0]=4 87 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [0,0,0,1,0,1|2,0,0]=4 88 B11R2.106 CC1=NC=CN2C=CC=C12 HMDB0033171 [0,1,0,1,0,0|1,0,1]=4 89 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,0,0,0,0,2|1,0,0]=3