Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
199|14044-65-6|N/A|N/A|N/A|N/A|N/A
200|14047-29-1|N/A|N/A|N/A|N/A|N/A
1|10018-78-7|1.49|1.59|1.52|1.71|1.61
2|10024-78-9|2.37|2.39|2.67|2.20|2.42
3|10024-89-2|1.78|1.70|1.78|1.59|1.69
4|10031-58-0|N/A|N/A|3.22|3.03|3.13
5|1003859-14-0|N/A|3.35|2.58|3.68|3.20
6|10043-18-2|1.53|1.62|1.94|1.63|1.73
7|10049-60-2|2.28|2.40|2.30|2.41|2.37
8|10078-25-8|2.62|2.64|2.76|2.99|2.80
9|100789-69-3|N/A|2.51|2.85|3.49|2.95
10|10080-80-5|4.41|4.28|2.86|3.59|3.57
11|10086-50-7|1.54|1.50|1.42|1.48|1.47
12|100924-68-3|2.36|2.36|2.69|2.62|2.56
13|10097-26-4|0.99|1.12|1.34|1.56|1.34
14|101-07-5|1.76|1.77|2.09|1.86|1.91
15|10108-56-2|2.67|2.72|2.15|2.51|2.46
16|10137-80-1|1.93|2.21|1.83|1.76|1.94
17|10137-87-8|2.62|2.22|2.32|2.54|2.36
18|10138-44-0|1.62|1.60|1.29|1.57|1.49
19|10138-47-3|1.85|1.65|1.78|1.68|1.70
20|10138-74-6|1.38|1.47|1.58|1.76|1.61
21|10138-87-1|1.84|1.89|1.86|1.69|1.81
22|10138-89-3|2.00|1.89|1.74|1.48|1.70
23|10140-75-7|2.85|2.85|1.34|2.12|2.10
24|10140-81-5|1.23|1.34|1.57|1.58|1.50
25|10140-89-3|2.90|2.92|2.42|2.43|2.59
26|10140-90-6|2.69|2.79|5.01|3.72|3.84
27|10140-93-9|3.96|3.68|3.87|2.85|3.47
28|10140-94-0|2.91|3.45|3.08|3.29|3.27
29|10141-15-8|1.73|1.72|1.41|1.60|1.57
30|10141-19-2|2.24|2.09|1.43|1.47|1.66
31|10141-22-7|1.94|2.32|2.05|2.75|2.37
32|10143-20-1|1.15|1.25|0.98|1.22|1.15
33|10143-54-1|1.07|1.23|1.56|1.42|1.40
34|101670-73-9|N/A|N/A|3.06|2.62|2.84
35|101670-74-0|N/A|N/A|2.86|2.62|2.74
36|101670-75-1|N/A|N/A|1.67|N/A|N/A
37|101692-44-8|N/A|2.92|2.85|2.73|2.84
38|10171-78-5|1.37|1.66|1.81|2.05|1.84
39|10175-31-2|N/A|2.19|3.28|2.56|2.68
40|1020-35-5|N/A|2.65|2.39|3.45|2.83
41|102071-30-7|N/A|2.77|2.83|2.55|2.72
42|10232-90-3|2.48|2.68|3.34|2.61|2.88
43|10232-92-5|2.62|2.48|2.24|2.76|2.50
44|102579-43-1|N/A|2.58|2.57|2.47|2.54
45|10305-38-1|N/A|1.73|1.66|1.66|1.68
46|10305-41-6|N/A|1.91|1.66|2.07|1.88
47|103079-06-7|N/A|1.71|1.99|1.67|1.79
48|10312-19-3|3.34|3.64|4.29|3.86|3.93
49|10312-20-6|4.39|3.99|3.51|3.61|3.70
50|10329-95-0|N/A|2.40|3.47|2.63|2.83
51|103335-54-2|N/A|N/A|N/A|2.20|N/A
52|10411-92-4|1.60|1.62|1.33|1.61|1.52
53|10447-38-8|N/A|2.99|3.01|2.96|2.99
54|104617-50-7|N/A|2.36|2.23|2.21|2.27
55|10474-14-3|2.51|2.43|1.89|2.69|2.34
56|104821-37-6|N/A|N/A|3.46|N/A|N/A
57|10497-05-9|1.96|2.05|3.99|2.34|2.79
58|105426-99-1|N/A|3.01|3.17|2.93|3.04
59|105435-14-1|N/A|2.78|2.33|2.63|2.58
60|105755-07-5|N/A|N/A|1.93|N/A|N/A
61|105951-93-7|N/A|N/A|3.02|2.63|2.83
62|10605-03-5|N/A|1.96|2.38|2.89|2.41
63|106065-10-5|N/A|1.90|2.51|1.72|2.05
64|106092-09-5|N/A|N/A|2.76|2.52|2.64
65|106565-71-3|N/A|2.38|2.59|2.75|2.57
66|106635-81-8|N/A|3.12|2.08|2.79|2.66
67|106691-40-1|N/A|N/A|2.26|N/A|N/A
68|1067-99-8|1.73|1.55|1.62|1.59|1.59
69|1073-79-6|1.58|1.69|1.65|2.13|1.82
70|107812-70-4|N/A|N/A|N/A|4.60|N/A
71|1079-26-1|N/A|2.32|2.20|2.30|2.28
72|1085-34-3|4.96|4.76|4.27|4.53|4.52
73|1087-06-5|2.19|2.10|2.02|2.01|2.04
74|109021-66-1|N/A|2.64|2.30|2.84|2.59
75|109736-10-9|2.98|2.92|3.03|2.82|2.92
76|110147-48-3|2.17|2.31|2.51|2.55|2.45
77|110263-73-5|N/A|N/A|3.00|3.03|3.02
78|11034-31-4|N/A|1.51|2.85|2.54|2.30
79|110429-62-4|N/A|2.25|N/A|1.77|2.01
80|110599-10-5|2.20|2.22|2.33|2.47|2.34
81|110599-11-6|2.70|2.73|2.53|2.26|2.50
82|111038-37-0|2.66|2.71|3.80|2.93|3.15
83|111038-42-7|N/A|2.45|3.40|2.85|2.90
84|111038-47-2|2.72|2.82|2.34|2.85|2.67
85|11114-02-6|1.87|2.24|1.55|1.58|1.79
86|1112-77-2|N/A|N/A|1.41|2.73|2.07
87|11120-29-9|N/A|N/A|2.22|2.60|2.41
88|1113-04-8|N/A|N/A|1.80|2.12|1.96
89|1117-37-9|1.50|1.85|2.35|1.73|1.98
90|112143-77-8|1.58|1.75|2.44|1.83|2.01
91|1125-85-5|N/A|N/A|N/A|1.80|N/A
92|113-69-9|2.59|2.94|2.58|2.56|2.69
93|113658-85-8|N/A|2.78|1.85|3.25|2.63
94|113702-02-6|N/A|2.67|3.13|2.95|2.92
95|113702-04-8|N/A|3.01|3.17|3.47|3.22
96|113702-05-9|N/A|3.04|2.67|2.13|2.61
97|114460-08-1|N/A|N/A|2.59|2.53|2.56
98|114654-31-8|N/A|N/A|1.72|2.44|2.08
99|1147-62-2|N/A|2.54|2.12|2.53|2.40
100|115816-67-6|N/A|1.86|1.71|1.93|1.83
101|116020-44-1|N/A|1.07|1.69|1.91|1.56
102|1164-92-7|N/A|2.26|2.09|2.53|2.29
103|1169-26-2|N/A|2.84|2.32|2.89|2.68
104|116979-28-3|N/A|2.95|2.26|2.95|2.72
105|116979-29-4|N/A|2.86|3.00|2.95|2.93
106|116979-30-7|N/A|3.07|3.04|2.95|3.02
107|116979-31-8|N/A|3.03|3.30|2.95|3.09
108|116979-32-9|N/A|2.18|3.57|2.84|2.87
109|116979-33-0|N/A|N/A|3.26|3.07|3.16
110|116979-34-1|N/A|N/A|3.36|3.07|3.22
111|1174-83-0|2.40|4.89|3.35|3.12|3.79
112|117900-35-3|N/A|N/A|N/A|2.95|N/A
113|119-89-1|1.76|2.00|2.31|2.76|2.36
114|1190-53-0|N/A|2.53|1.88|2.65|2.35
115|1192-22-9|1.46|1.62|1.19|1.65|1.48
116|119600-43-0|N/A|2.87|3.17|2.81|2.95
117|119611-00-6|N/A|2.71|2.70|2.21|2.54
118|119646-52-5|N/A|2.30|2.27|2.70|2.42
119|1199-85-5|3.22|2.26|1.90|2.33|2.16
120|121489-04-1|N/A|2.72|2.82|2.84|2.79
121|121652-76-4|N/A|4.43|4.37|4.41|4.40
122|1219-20-1|N/A|2.33|1.91|2.18|2.14
123|122005-23-6|N/A|2.59|3.70|3.54|3.28
124|122006-32-0|N/A|2.25|N/A|2.38|2.31
125|122022-77-9|N/A|2.92|2.61|3.43|2.98
