Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
1|51773-92-3|N/A|2.93|1.91|2.55|2.47
2|51781-21-6|N/A|2.28|1.85|2.16|2.09
3|51799-29-2|N/A|N/A|2.93|2.88|2.91
4|518-47-8|N/A|2.66|3.41|2.70|2.92
5|518-63-8|N/A|3.27|N/A|2.43|2.85
6|51803-78-2|3.19|2.91|1.54|2.59|2.35
7|5185-97-7|1.38|1.37|1.41|1.53|1.44
8|51861-34-8|1.70|1.75|2.22|2.51|2.16
9|51867-77-7|N/A|N/A|1.80|1.71|1.75
10|5187-23-5|N/A|1.42|1.27|1.40|1.37
11|5188-07-8|N/A|N/A|2.05|2.37|2.21
12|519-37-9|2.50|2.36|2.64|2.53|2.51
13|51940-44-4|1.28|1.41|3.16|2.13|2.23
14|51944-41-3|1.16|1.11|1.49|1.73|1.44
15|51959-14-9|2.58|2.52|2.83|2.54|2.63
16|51981-21-6|N/A|1.65|1.75|2.15|1.85
17|52-01-7|N/A|N/A|3.89|2.20|3.05
18|52-24-4|3.92|N/A|3.37|3.86|3.61
19|52-26-6|2.93|2.74|2.99|2.79|2.84
20|52-28-8|2.85|2.75|3.18|2.79|2.91
21|52-46-0|3.60|3.55|N/A|3.25|3.40
22|52-49-3|N/A|2.74|2.81|2.79|2.78
23|52-51-7|3.05|3.57|3.42|2.83|3.28
24|52-52-8|2.65|1.81|1.85|2.39|2.01
25|52-53-9|3.44|3.37|3.33|2.58|3.09
26|52-60-8|2.93|3.11|3.42|3.33|3.29
27|52-66-4|2.61|1.99|1.35|1.57|1.64
28|52-67-5|1.38|1.99|1.35|1.98|1.77
29|52-68-6|2.76|2.82|2.22|2.65|2.56
30|52-85-7|4.07|4.18|3.20|3.28|3.55
31|52-86-8|3.47|3.05|2.99|3.10|3.05
32|52-88-0|N/A|2.64|2.33|2.40|2.46
33|52-90-4|1.81|2.25|2.37|1.98|2.20
34|520-09-2|N/A|3.79|3.88|3.13|3.60
35|520-26-3|N/A|2.38|2.44|2.30|2.37
36|520-45-6|2.53|2.42|2.08|2.00|2.17
37|52010-22-7|N/A|1.82|2.31|2.77|2.30
38|5205-11-8|1.61|1.59|1.76|1.79|1.71
39|5205-82-3|N/A|1.87|2.11|2.81|2.26
40|52053-74-4|N/A|3.04|1.93|2.31|2.43
41|52079-23-9|N/A|0.83|1.01|1.43|1.09
42|521-11-9|N/A|2.24|1.82|2.37|2.15
43|521-78-8|N/A|3.10|2.98|2.87|2.98
44|52102-44-0|2.42|2.42|2.24|2.15|2.27
45|52112-66-0|2.63|2.57|2.59|2.82|2.66
46|52112-68-2|2.87|2.72|2.49|2.40|2.54
47|5212-99-7|N/A|2.24|1.98|2.04|2.09
48|52129-71-2|2.62|2.71|N/A|2.45|2.58
49|52152-93-9|N/A|N/A|1.48|2.82|2.15
50|5216-25-1|2.45|2.06|2.08|2.11|2.09
51|522-40-7|2.15|2.43|2.43|2.22|2.36
52|522-48-5|N/A|2.56|2.74|2.57|2.62
53|52205-73-9|N/A|N/A|1.51|2.45|1.98
54|52207-87-1|N/A|2.65|1.85|2.29|2.26
55|5221-42-1|2.48|2.48|2.24|1.83|2.19
56|5221-49-8|3.39|3.39|3.48|3.04|3.30
57|5221-53-4|N/A|1.48|2.63|2.65|2.25
58|52217-47-7|2.46|2.41|1.88|2.21|2.17
59|5223-06-3|1.55|2.06|3.08|2.20|2.45
60|52238-92-3|N/A|N/A|1.91|4.02|2.96
61|523-50-2|2.76|2.52|2.77|2.36|2.55
62|52315-07-8|3.86|3.00|3.05|2.52|2.86
63|52316-55-9|1.48|1.94|2.13|2.04|2.04
64|52334-99-3|2.21|2.27|2.22|2.46|2.32
65|5234-68-4|2.74|2.47|2.46|N/A|2.47
66|52364-71-3|N/A|2.24|3.22|2.88|2.78
67|52364-72-4|N/A|2.25|2.39|2.88|2.50
68|52364-73-5|N/A|2.25|3.19|2.88|2.77
69|524-36-7|N/A|N/A|1.62|1.65|1.63
70|5240-72-2|1.90|1.79|1.38|2.08|1.75
71|52406-01-6|3.60|N/A|2.76|2.35|2.55
72|52432-72-1|3.26|3.25|3.14|3.32|3.24
73|52447-11-7|N/A|2.07|1.64|2.14|1.95
74|52463-83-9|1.73|2.12|2.51|2.80|2.47
75|52465-42-6|2.56|2.31|2.76|2.59|2.55
76|52479-85-3|2.29|2.37|2.33|2.14|2.28
77|5248-39-5|2.59|2.41|2.75|2.27|2.48
78|525-26-8|N/A|2.61|2.19|2.53|2.44
79|525-66-6|2.59|2.40|2.27|1.81|2.16
80|525-79-1|N/A|2.07|2.51|2.48|2.35
81|52508-35-7|N/A|1.08|3.04|3.04|2.38
82|5251-79-6|N/A|N/A|2.25|2.18|2.21
83|5254-41-1|N/A|2.35|2.27|1.68|2.10
84|52549-17-4|3.63|2.81|2.25|2.36|2.47
85|5255-75-4|N/A|N/A|1.97|1.83|1.90
86|52570-16-8|N/A|N/A|2.32|2.08|2.20
87|52578-56-0|1.77|1.87|2.21|3.10|2.39
88|5259-88-1|2.13|1.78|2.21|2.61|2.20
89|526-18-1|1.53|1.58|1.55|1.65|1.59
90|52637-01-1|2.38|2.13|2.40|1.37|1.97
91|5264-33-5|2.10|2.10|2.37|2.48|2.31
92|52645-53-1|3.01|2.94|2.30|2.52|2.59
93|5266-08-0|4.10|4.25|4.21|4.18|4.21
94|5266-97-7|2.26|2.88|3.02|2.48|2.79
95|52670-78-7|3.77|3.03|2.58|4.09|3.23
96|52671-72-4|N/A|N/A|2.05|1.56|1.80
97|527-53-7|1.42|1.38|1.29|1.33|1.33
98|527-84-4|1.80|1.67|1.60|1.65|1.64
99|52709-84-9|2.12|2.02|2.23|3.16|2.47
100|52709-86-1|N/A|2.22|3.64|2.88|2.91
101|52709-87-2|N/A|2.24|4.23|2.88|3.12
102|52712-76-2|N/A|2.46|3.09|2.72|2.76
103|52718-96-4|2.83|2.68|2.03|2.21|2.31
104|52723-84-9|1.79|2.22|2.16|1.88|2.08
105|52736-14-8|N/A|1.57|1.47|2.07|1.70
106|52756-22-6|N/A|2.36|2.91|2.22|2.50
107|52756-25-9|2.45|2.39|2.56|2.15|2.37
108|52777-92-1|3.42|2.68|2.06|2.27|2.34
109|52793-11-0|N/A|2.09|2.20|2.43|2.24
110|5280-78-4|N/A|N/A|1.60|2.76|2.18
111|5280-80-8|N/A|N/A|1.59|3.00|2.30
112|5281-04-9|N/A|1.52|3.19|1.74|2.15
113|5281-13-0|2.19|2.17|2.63|1.86|2.22
114|52820-00-5|3.80|4.30|3.00|4.14|3.81
115|5285-41-6|2.46|2.40|2.29|2.34|2.35
116|5287-46-7|N/A|2.02|1.87|1.53|1.81
117|52888-80-9|2.14|2.11|2.22|2.20|2.18
118|529-19-1|1.56|1.58|1.66|1.68|1.64
119|529-33-9|1.96|1.92|2.10|2.46|2.16
120|529-96-4|N/A|N/A|1.65|1.88|1.77
121|52907-07-0|N/A|N/A|5.05|2.46|3.76
122|52918-63-5|4.73|4.30|3.00|3.83|3.71
123|5292-45-5|N/A|2.80|2.21|1.74|2.25
124|53-19-0|N/A|3.07|3.33|2.56|2.99
125|53-36-1|N/A|3.44|2.82|2.44|2.90
126|53-39-4|N/A|2.19|2.01|2.22|2.14
127|53-43-0|N/A|1.76|2.02|2.18|1.99
128|53-46-3|N/A|2.75|1.94|2.81|2.50
129|53-60-1|2.91|3.02|3.07|3.17|3.09
130|53-84-9|N/A|N/A|4.21|3.43|3.82
131|53-86-1|5.17|3.01|2.97|3.60|3.19
132|53-89-4|N/A|2.31|2.74|2.54|2.53
133|530-48-3|N/A|1.59|1.87|1.85|1.77
134|530-78-9|3.05|2.82|2.46|2.67|2.65
135|53042-79-8|N/A|1.47|1.38|1.25|1.37
136|53061-10-2|3.25|3.29|2.11|3.18|2.86
137|5307-02-8|N/A|2.73|2.27|2.46|2.49
138|5307-14-2|1.86|1.90|2.01|2.10|2.00
139|5308-25-8|1.72|1.72|1.75|1.87|1.78
140|53083-27-5|1.67|1.92|1.65|2.07|1.88
141|531-59-9|1.61|1.78|2.21|2.55|2.18
142|531-76-0|3.46|3.91|2.89|4.09|3.63
143|531-81-7|2.98|2.94|1.98|1.79|2.24
144|53112-28-0|N/A|2.14|2.08|2.23|2.15
145|53152-21-9|N/A|4.21|2.07|3.27|3.18
146|53153-66-5|1.94|2.07|1.81|2.10|1.99
147|53164-05-9|4.24|3.44|3.21|3.93|3.53
148|53179-11-6|3.69|3.44|3.10|2.68|3.07
149|53179-13-8|2.15|2.22|2.08|2.83|2.38
150|53188-07-1|1.76|1.94|2.22|1.69|1.95
151|532-02-5|1.67|1.67|1.95|1.57|1.73
152|532-03-6|2.26|2.59|2.25|2.29|2.38
153|532-09-2|1.85|2.08|2.03|2.21|2.11
154|532-12-7|1.89|2.17|1.83|2.13|2.04
155|532-27-4|3.49|2.07|2.16|1.87|2.04
156|532-32-1|1.86|1.85|2.07|1.89|1.94
157|532-34-3|1.46|1.71|1.74|1.71|1.72
158|532-82-1|2.11|2.10|2.32|2.50|2.30
159|5320-75-2|1.77|1.78|1.74|1.66|1.73
160|5321-32-4|N/A|2.14|1.93|1.95|2.01
161|53220-22-7|N/A|1.48|1.26|1.19|1.31
162|533-68-6|N/A|2.13|1.75|2.15|2.01
163|533-74-4|2.71|2.75|3.20|2.80|2.92
164|53304-46-4|N/A|2.28|1.80|N/A|2.04
165|53306-54-0|N/A|1.17|0.92|1.07|1.05
166|5332-73-0|N/A|1.41|1.60|1.53|1.51
167|5336-53-8|2.40|2.09|1.45|2.17|1.90
168|53370-90-4|N/A|2.15|2.54|2.20|2.30
169|53378-51-1|N/A|1.92|1.97|2.25|2.04
170|53378-52-2|N/A|4.59|2.66|3.12|3.46
171|53398-80-4|N/A|1.62|1.20|1.39|1.40
172|534-07-6|3.80|3.62|3.88|3.09|3.53
173|534-15-6|1.14|N/A|1.30|1.58|1.44
174|534-16-7|N/A|N/A|N/A|1.57|N/A
175|534-17-8|N/A|N/A|N/A|1.57|N/A
176|534-52-1|4.45|3.62|2.82|3.54|3.32
177|5340-36-3|1.63|1.58|1.98|1.71|1.76
178|53421-38-8|N/A|2.92|2.93|3.40|3.08
179|5343-92-0|0.91|1.06|1.02|1.58|1.22
180|5344-27-4|1.55|1.54|2.09|1.44|1.69
181|5344-82-1|4.61|3.29|3.56|3.81|3.55
182|5345-54-0|2.46|2.20|2.30|2.24|2.25
183|53494-70-5|4.58|4.71|4.78|5.34|4.94
184|535-77-3|1.66|1.66|1.56|1.70|1.64
185|535-83-1|1.44|1.14|2.04|2.21|1.80
186|535-89-7|5.14|3.31|2.34|2.36|2.67
187|5351-04-2|N/A|2.14|2.93|2.29|2.45
188|53521-41-8|1.61|1.80|1.72|2.11|1.88
189|5355-16-8|1.85|2.47|2.18|2.34|2.33
190|53551-74-9|N/A|N/A|2.00|2.42|2.21
191|53558-25-1|4.64|3.70|3.67|3.46|3.61
192|53597-27-6|2.93|N/A|2.29|3.91|3.10
193|536-21-0|2.59|2.61|2.21|2.31|2.38
194|536-33-4|2.10|2.23|2.80|2.64|2.56
195|536-59-4|1.86|1.66|1.57|2.00|1.74
196|536-60-7|2.17|1.64|1.81|2.00|1.82
197|536-69-6|2.57|2.43|2.06|1.87|2.12
198|536-90-3|N/A|1.97|2.05|1.94|1.98
199|53615-22-8|5.18|4.94|4.95|4.88|4.93
200|53615-23-9|4.65|4.83|5.05|4.69|4.86
201|53639-82-0|2.48|N/A|2.04|2.75|2.39
202|53651-69-7|N/A|1.24|1.01|1.40|1.22
203|536759-91-8|N/A|N/A|2.83|2.82|2.82
204|5370-01-4|N/A|2.42|2.59|2.50|2.50
205|5370-41-2|2.77|2.86|4.05|2.06|2.99
206|53716-49-7|3.57|2.29|2.34|2.36|2.33
207|53716-82-8|N/A|1.09|2.05|1.58|1.58
208|5372-81-6|N/A|2.14|1.94|1.67|1.92
209|53720-84-6|N/A|N/A|2.02|2.43|2.23
210|5373-42-2|2.67|2.24|3.13|2.72|2.70
211|53734-79-5|N/A|1.41|2.08|2.13|1.87
212|53749-38-5|N/A|N/A|1.45|1.21|1.33
213|53797-35-6|N/A|1.78|1.81|1.62|1.74
214|538-07-8|4.83|4.24|3.65|3.79|3.90
215|538-23-8|1.15|1.31|1.55|1.47|1.44
216|538-28-3|N/A|N/A|3.72|2.52|3.12
217|538-32-9|1.75|1.97|2.79|1.98|2.25
218|538-65-8|N/A|1.64|1.76|1.84|1.75
219|538-74-9|N/A|2.04|2.20|2.37|2.21
220|538-75-0|2.71|N/A|2.18|N/A|N/A
221|53808-87-0|2.46|2.47|2.17|2.32|2.32
222|5384-21-4|N/A|1.91|1.72|3.23|2.29
223|53874-66-1|2.25|2.01|2.07|2.10|2.06
224|53874-68-3|1.62|1.90|2.55|2.31|2.25
225|53878-49-2|N/A|N/A|2.46|2.62|2.54
226|5388-62-5|2.74|2.41|2.11|2.28|2.27
227|53885-35-1|2.17|2.24|1.94|2.26|2.15
228|53894-28-3|1.65|1.67|1.92|1.72|1.77
229|539-21-9|N/A|N/A|N/A|3.42|N/A
230|539-88-8|N/A|1.43|1.40|1.35|1.39
231|539-90-2|N/A|1.12|1.02|1.14|1.09
232|53902-12-8|2.47|2.43|2.08|2.49|2.33
233|5392-40-5|1.49|1.72|1.69|1.97|1.79
234|53939-28-9|N/A|1.11|1.09|1.06|1.09
235|53944-40-4|2.15|1.99|2.37|2.58|2.31
236|53956-04-0|N/A|N/A|2.48|3.97|3.22
237|5397-31-9|2.77|2.76|2.10|2.29|2.39
238|53994-73-3|N/A|1.40|1.96|1.62|1.66
239|54-05-7|2.99|2.67|2.66|2.37|2.57
240|54-11-5|3.51|2.49|2.06|2.06|2.20
241|54-21-7|2.19|2.50|2.04|2.14|2.23
242|54-31-9|2.10|1.96|2.25|1.53|1.91
243|54-36-4|2.64|2.59|2.13|2.90|2.54
244|54-47-7|1.62|N/A|1.38|1.88|1.63
245|54-49-9|2.84|2.75|1.92|2.23|2.30
246|54-80-8|2.41|2.45|2.01|2.22|2.23
247|54-85-3|2.04|2.22|2.29|2.73|2.41
248|54-87-5|2.60|2.61|2.29|2.47|2.46
249|54-91-1|3.21|3.20|2.73|2.59|2.84
250|54-92-2|2.69|2.53|2.69|2.65|2.62