Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
193|1132-39-4|N/A|N/A|N/A|N/A
1|110871-86-8|N/A|3.03|2.10|2.56
2|110882-70-7|2.05|1.71|2.69|2.20
3|11097-59-9|N/A|N/A|1.57|N/A
4|111-01-3|N/A|0.84|1.19|1.02
5|111-05-7|N/A|1.68|1.51|1.59
6|111-11-5|N/A|1.62|1.45|1.54
7|111-12-6|2.00|1.99|2.19|2.09
8|111-13-7|1.62|1.63|1.70|1.67
9|111-14-8|1.27|1.60|2.00|1.80
10|111-15-9|1.69|1.52|1.33|1.43
11|111-16-0|1.36|1.34|1.43|1.38
12|111-17-1|1.77|1.39|1.40|1.40
13|111-18-2|2.86|2.57|2.61|2.59
14|111-19-3|2.78|2.59|2.23|2.41
15|111-20-6|1.15|1.69|1.54|1.62
16|111-21-7|0.97|0.95|1.32|1.14
17|111-22-8|2.38|2.44|2.68|2.56
18|111-25-1|N/A|2.34|1.93|2.13
19|111-26-2|2.18|2.18|2.02|2.10
20|111-27-3|2.15|1.75|1.66|1.70
21|111-29-5|1.72|1.75|1.63|1.69
22|111-30-8|2.87|2.76|1.59|2.18
23|111-31-9|1.97|1.78|1.62|1.70
24|111-34-2|1.00|1.27|1.64|1.46
25|111-35-3|1.17|1.39|1.57|1.48
26|111-36-4|2.22|2.32|2.60|2.46
27|111-40-0|1.98|1.51|1.49|1.50
28|111-41-1|1.54|1.69|1.71|1.70
29|111-42-2|2.19|1.99|1.40|1.69
30|111-44-4|3.28|2.51|2.80|2.65
31|111-45-5|1.52|1.48|1.78|1.63
32|111-46-6|0.93|1.05|1.79|1.42
33|111-48-8|1.27|1.19|1.62|1.41
34|111-49-9|3.68|1.36|1.81|1.58
35|111-55-7|1.33|1.30|1.46|1.38
36|111-61-5|N/A|1.22|1.21|1.22
37|111-62-6|N/A|1.34|1.19|1.26
38|111-69-3|2.84|2.84|2.23|2.54
39|111-70-6|2.37|1.62|1.72|1.67
40|111-71-7|1.55|1.62|1.57|1.60
41|111-73-9|1.47|1.39|1.83|1.61
42|111-75-1|2.01|2.08|1.62|1.85
43|111-76-2|2.40|2.13|1.79|1.96
44|111-77-3|1.47|1.34|1.51|1.43
45|111-80-8|1.88|1.89|2.23|2.06
46|111-81-9|N/A|1.50|1.87|1.69
47|111-82-0|N/A|1.50|1.56|1.53
48|111-85-3|N/A|1.61|2.45|2.03
49|111-86-4|N/A|2.19|2.04|2.11
50|111-87-5|N/A|1.41|1.49|1.45
51|111-88-6|N/A|1.73|2.09|1.91
52|111-90-0|1.39|1.30|1.09|1.20
53|111-91-1|3.42|3.19|3.06|3.13
54|111-92-2|2.83|2.64|2.17|2.41
55|111-94-4|1.66|1.97|1.66|1.81
56|111-96-6|1.40|1.64|1.33|1.49
57|111-97-7|1.52|2.10|1.71|1.91
58|1111-78-0|N/A|1.25|1.01|1.13
59|11115-82-5|N/A|N/A|3.61|N/A
60|111199-28-1|N/A|2.31|2.47|2.39
61|111199-29-2|N/A|2.31|2.47|2.39
62|111223-26-8|N/A|3.43|2.60|3.02
63|1113-01-5|1.94|2.25|3.59|2.92
64|1113-02-6|3.85|3.66|3.41|3.53
65|1113-10-6|2.71|3.04|2.86|2.95
66|1113-14-0|3.08|2.98|2.29|2.64
67|1113-21-9|N/A|1.76|1.72|1.74
68|1114-71-2|2.34|2.31|2.05|2.18
69|11141-17-6|N/A|4.57|4.12|4.34
70|111453-32-8|N/A|N/A|1.66|N/A
71|111479-05-1|1.95|N/A|2.14|N/A
72|1115-70-4|N/A|3.34|2.49|2.92
73|1115-84-0|N/A|N/A|1.97|N/A
74|1116-54-7|1.25|1.40|2.19|1.80
75|111686-79-4|2.35|2.43|2.55|2.49
76|111687-36-6|N/A|1.89|2.15|2.02
77|111696-23-2|N/A|N/A|2.16|N/A
78|1117-55-1|N/A|1.39|1.30|1.34
79|1117-86-8|N/A|1.39|1.69|1.54
80|111729-41-0|2.98|3.26|2.10|2.68
81|111753-73-2|3.00|N/A|2.43|N/A
82|1118-39-4|1.49|1.36|1.57|1.46
83|1118-68-9|N/A|1.86|1.72|1.79
84|1118-92-9|N/A|1.93|1.45|1.69
85|111855-65-3|N/A|2.24|2.93|2.58
86|111856-34-9|N/A|N/A|2.34|N/A
87|1119-34-2|N/A|N/A|2.65|N/A
88|1119-40-0|N/A|1.54|1.41|1.47
89|1119-97-7|N/A|3.54|2.82|3.18
90|111988-49-9|2.75|2.50|2.36|2.43
91|111991-09-4|N/A|2.30|1.83|2.06
92|112-02-7|N/A|3.18|3.14|3.16
93|112-03-8|N/A|3.18|3.14|3.16
94|112-05-0|N/A|1.41|1.43|1.42
95|112-06-1|N/A|1.87|1.45|1.66
96|112-07-2|1.82|1.51|1.18|1.34
97|112-11-8|N/A|1.52|1.31|1.42
98|112-14-1|1.76|1.74|2.36|2.05
99|112-15-2|1.21|1.25|1.30|1.28
100|112-17-4|N/A|1.37|1.27|1.32
101|112-18-5|N/A|2.28|2.20|2.24
102|112-24-3|1.77|1.67|1.78|1.73
103|112-25-4|2.25|1.63|1.53|1.58
104|112-26-5|2.87|2.73|2.26|2.50
105|112-27-6|0.95|0.97|1.22|1.09
106|112-29-8|N/A|1.76|1.62|1.69
107|112-30-1|1.52|1.49|2.03|1.76
108|112-31-2|1.70|1.33|1.28|1.30
109|112-32-3|N/A|N/A|1.54|N/A
110|112-33-4|1.40|1.36|1.24|1.30
111|112-34-5|1.46|1.45|1.39|1.42
112|112-35-6|1.15|1.17|1.18|1.18
113|112-36-7|1.51|1.44|1.30|1.37
114|112-38-9|1.87|1.46|1.72|1.59
115|112-39-0|N/A|1.30|1.21|1.26
116|112-40-3|N/A|1.45|1.48|1.46
117|112-42-5|1.76|1.45|1.54|1.50
118|112-43-6|N/A|1.54|1.77|1.65
119|112-44-7|N/A|1.28|1.28|1.28
120|112-45-8|N/A|1.42|1.28|1.35
121|112-48-1|1.73|1.77|1.41|1.59
122|112-49-2|N/A|1.50|1.35|1.43
123|112-50-5|1.36|1.30|1.17|1.24
124|112-53-8|N/A|1.38|1.49|1.43
125|112-54-9|0.90|1.19|1.52|1.36
126|112-56-1|3.35|2.66|2.80|2.73
127|112-57-2|1.68|1.85|1.94|1.90
128|112-58-3|0.78|1.25|2.25|1.75
129|112-59-4|1.90|1.68|1.67|1.67
130|112-60-7|0.78|0.90|1.15|1.03
131|112-61-8|N/A|1.36|1.21|1.28
132|112-70-9|1.07|1.32|1.51|1.41
133|112-72-1|N/A|1.39|1.46|1.42
134|112-73-2|1.75|1.79|1.74|1.76
135|112-75-4|N/A|2.28|1.93|2.10
136|112-76-5|1.61|N/A|1.52|N/A
137|112-80-1|1.05|1.38|1.43|1.41
138|112-82-3|N/A|N/A|1.62|N/A
139|112-84-5|N/A|1.75|1.19|1.47
140|112-85-6|N/A|1.42|1.07|1.25
141|112-86-7|N/A|1.44|1.19|1.31
142|112-91-4|N/A|N/A|1.29|N/A
143|112-92-5|1.13|1.45|2.09|1.77
144|112-95-8|N/A|1.83|1.74|1.79
145|112-98-1|1.67|2.50|1.73|2.11
146|1120-10-1|1.81|1.54|1.33|1.43
147|1120-21-4|N/A|1.41|1.23|1.32
148|1120-24-7|N/A|2.70|2.11|2.40
149|1120-71-4|3.09|2.73|2.26|2.49
150|1121-07-9|N/A|0.57|2.73|1.65
151|1121-24-0|2.85|2.78|2.59|2.68
152|1121-60-4|N/A|N/A|1.97|N/A
153|64902-72-3|1.81|1.75|1.97|1.86
154|112143-82-5|N/A|2.47|3.45|2.96
155|1122-58-3|2.69|2.61|1.68|2.15
156|1122-62-9|1.73|1.83|1.86|1.85
157|112226-61-6|N/A|1.94|2.67|2.31
158|112281-77-3|N/A|N/A|2.34|N/A
159|1123-25-7|N/A|1.90|1.66|1.78
160|1123-85-9|1.77|1.72|1.77|1.75
161|112344-52-2|3.36|3.28|3.09|3.19
162|1124-11-4|1.85|1.99|2.38|2.18
163|1124-33-0|3.12|3.16|2.51|2.83
164|1124-54-5|1.81|1.99|1.86|1.92
165|1125-88-8|2.10|2.11|2.17|2.14
166|1126-78-9|1.96|1.97|2.41|2.19
167|112665-43-7|1.98|2.22|2.81|2.52
168|112668-63-0|2.01|2.03|2.62|2.32
169|112668-65-2|2.03|2.02|2.75|2.38
170|112733-06-9|2.02|2.06|2.35|2.20
171|112733-08-1|2.30|2.01|2.27|2.14
172|112764-00-8|N/A|2.40|1.35|1.88
173|1128-08-1|1.82|1.79|1.63|1.71
174|112832-99-2|N/A|1.95|2.63|2.29
175|112839-32-4|2.94|2.98|2.40|2.69
176|112881-58-0|N/A|N/A|2.41|N/A
177|112885-42-4|N/A|2.62|3.57|3.10
178|1129-41-5|N/A|N/A|2.36|N/A
179|1129-42-6|N/A|1.62|1.80|1.71
180|113-00-8|N/A|N/A|1.55|N/A
181|113-42-8|3.56|N/A|2.95|N/A
182|113-45-1|2.80|2.66|2.08|2.37
183|113-48-4|1.99|1.94|1.75|1.84
184|113-52-0|3.05|3.02|2.67|2.85
185|113-53-1|2.82|2.85|2.98|2.91
186|113-59-7|3.20|2.96|2.90|2.93
187|113-92-8|3.37|3.15|2.44|2.79
188|113-98-4|1.62|1.71|1.88|1.80
189|1131-18-6|1.84|1.98|2.42|2.20
190|113136-77-9|N/A|2.83|2.59|2.71
191|113139-67-6|N/A|3.81|1.93|2.87
192|113158-40-0|2.20|2.17|2.68|2.43
194|113296-13-2|2.45|2.27|2.63|2.45
195|1134-04-9|2.26|2.08|2.18|2.13
196|1134-23-2|2.11|2.15|2.19|2.17
197|1134-36-7|1.91|N/A|2.29|N/A
198|1134-47-0|3.17|3.04|2.38|2.71
199|113614-08-7|N/A|2.63|3.09|2.86
200|1137-42-4|1.22|1.47|1.50|1.49
201|113702-01-5|N/A|2.46|2.95|2.71
202|113702-03-7|N/A|3.74|2.47|3.10
203|113855-10-0|N/A|1.75|1.66|1.71
204|113885-32-8|N/A|1.29|2.22|1.75
205|1139-30-6|N/A|1.90|2.00|1.95
206|114-07-8|2.20|2.39|2.30|2.34
207|114-26-1|3.71|3.42|2.59|3.01
208|114-49-8|2.06|1.87|2.16|2.01
209|114-80-7|N/A|N/A|2.34|N/A
210|114-86-3|2.50|2.39|2.35|2.37
211|1141487-54-8|N/A|1.58|1.44|1.51
212|114311-32-9|N/A|2.60|2.26|2.43
213|114369-43-6|N/A|2.71|2.21|2.46
214|1146-95-8|N/A|2.22|2.67|2.45
215|1146-99-2|2.95|2.95|2.91|2.93
216|114607-46-4|N/A|1.97|1.82|1.89
217|114686-12-3|2.14|2.35|2.29|2.32
218|1147-41-7|1.63|1.77|1.77|1.77
219|1147-42-8|1.85|1.84|1.70|1.77
220|114772-54-2|N/A|2.75|2.61|2.68
221|114833-91-9|N/A|2.11|2.57|2.34
222|114834-06-9|2.64|2.69|2.43|2.56
223|115-02-6|3.01|3.08|3.27|3.18
224|115-17-3|3.45|3.19|2.92|3.05
225|115-19-5|1.64|1.73|2.60|2.16
226|115-21-9|2.09|1.93|1.76|1.85
227|115-26-4|5.19|5.15|1.78|3.47
228|115-27-5|2.21|2.79|2.67|2.73
229|115-28-6|N/A|2.79|2.68|2.74
230|115-29-7|4.35|3.52|2.56|3.04
231|115-31-1|2.40|2.49|2.80|2.64
232|115-32-2|2.81|2.85|3.02|2.94
233|115-33-3|2.33|2.78|2.50|2.64
234|115-37-7|3.44|2.76|2.79|2.77
235|115-44-6|3.59|2.77|3.18|2.98
236|115-46-8|N/A|2.87|2.96|2.91
237|115-69-5|0.79|0.98|1.26|1.12
238|115-70-8|N/A|1.37|1.55|1.46
239|115-71-9|1.76|2.29|1.67|1.98
240|115-76-4|2.19|1.80|1.17|1.49
241|115-77-5|0.84|1.13|1.03|1.08
242|115-78-6|N/A|N/A|2.36|N/A
243|115-79-7|N/A|N/A|2.81|N/A
244|115-84-4|1.50|1.46|1.84|1.65
245|115-86-6|1.97|2.25|2.07|2.16
246|115-90-2|5.15|4.86|4.18|4.52
247|115-93-5|3.27|3.15|3.82|3.49
248|115-95-7|1.15|1.29|1.71|1.50
249|115-96-8|2.37|2.56|3.05|2.80
250|115-98-0|2.37|2.99|3.78|3.38