Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
1|127277-53-6|N/A|1.93|2.47|2.20
2|12771-68-5|1.76|2.09|1.87|1.98
3|127946-77-4|N/A|2.40|2.78|2.59
4|127966-78-3|N/A|2.36|2.79|2.58
5|128-04-1|N/A|2.01|N/A|N/A
6|128-08-5|N/A|N/A|2.12|N/A
7|128-13-2|1.93|2.12|2.58|2.35
8|128-37-0|2.39|2.23|2.15|2.19
9|128-42-7|1.53|1.51|1.70|1.61
10|128-44-9|N/A|N/A|1.80|N/A
11|128-50-7|2.27|1.85|1.84|1.85
12|128-51-8|N/A|2.00|1.90|1.95
13|128-53-0|3.70|3.52|1.81|2.67
14|128-56-3|N/A|1.83|2.14|1.98
15|128-62-1|2.44|3.09|3.55|3.32
16|128-67-6|2.17|2.04|1.77|1.90
17|128-69-8|N/A|1.41|1.78|1.59
18|128-79-0|1.54|2.03|2.12|2.08
19|128-80-3|2.06|2.06|2.35|2.21
20|128-95-0|1.61|1.72|2.22|1.97
21|128-97-2|1.61|1.60|1.94|1.77
22|128075-79-6|N/A|2.83|2.30|2.56
23|128119-70-0|N/A|2.17|1.97|2.07
24|128143-07-7|N/A|N/A|3.75|N/A
25|128143-10-2|N/A|N/A|3.75|N/A
26|128148-93-6|2.30|2.70|2.72|2.71
27|128298-28-2|2.44|2.43|2.55|2.49
28|128606-48-4|6.28|4.27|3.42|3.84
29|128639-02-1|N/A|2.17|2.61|2.39
30|129-00-0|1.88|1.92|2.38|2.15
31|129-03-3|2.99|2.78|2.83|2.81
32|129-06-6|N/A|3.40|4.04|3.72
33|129-20-4|2.99|2.45|2.55|2.50
34|129-67-9|3.69|2.78|1.98|2.38
35|129-79-3|1.50|2.27|3.70|2.98
36|129-81-7|2.18|2.14|N/A|N/A
37|129273-38-7|N/A|3.25|2.80|3.03
38|129423-54-7|N/A|2.35|1.73|2.04
39|129630-19-9|N/A|3.20|2.92|3.06
40|129909-90-6|N/A|2.21|2.25|2.23
41|130-15-4|2.92|2.84|2.02|2.43
42|130-17-6|N/A|N/A|2.39|N/A
43|130-20-1|N/A|2.34|2.12|2.23
44|130-26-7|N/A|N/A|2.59|N/A
45|130-61-0|2.57|2.57|2.38|2.48
46|130-89-2|3.09|2.93|2.82|2.88
47|1300-94-3|2.08|2.07|2.16|2.11
48|13001-46-2|N/A|N/A|2.89|N/A
49|13007-85-7|N/A|0.65|1.03|0.84
50|13009-99-9|N/A|N/A|1.80|N/A
51|13010-47-4|3.52|2.80|2.01|2.41
52|13014-18-1|1.92|2.09|2.16|2.12
53|13014-24-9|N/A|2.01|2.13|2.07
54|130209-82-4|N/A|3.21|3.12|3.16
55|13031-41-9|N/A|1.71|3.25|2.48
56|13042-02-9|2.45|2.52|2.36|2.44
57|13047-13-7|2.56|2.88|2.94|2.91
58|13048-33-4|1.66|2.12|2.40|2.26
59|130525-77-8|2.44|2.41|1.43|1.92
60|13055-76-0|N/A|N/A|1.95|N/A
61|13063-43-9|3.02|3.06|2.99|3.02
62|13067-19-1|2.25|2.18|1.97|2.07
63|13067-93-1|4.03|4.16|4.39|4.28
64|130693-82-2|N/A|N/A|4.24|N/A
65|13071-27-7|2.72|3.32|2.52|2.92
66|13071-79-9|5.26|5.34|5.14|5.24
67|1307233-94-8|N/A|2.63|1.94|2.29
68|13074-65-2|N/A|1.47|1.72|1.59
69|13076-17-0|N/A|1.24|1.16|1.20
70|130796-74-6|N/A|2.65|2.41|2.53
71|13080-86-9|3.12|2.85|2.70|2.77
72|13080-89-2|3.29|2.43|3.71|3.07
73|131-11-3|1.46|1.53|1.84|1.69
74|131-17-9|2.57|2.51|2.62|2.57
75|131-27-1|1.43|1.39|1.64|1.51
76|131-52-2|3.99|3.99|2.66|3.32
77|131-55-5|2.31|2.20|1.88|2.04
78|131-56-6|1.40|1.60|1.60|1.60
79|131-57-7|1.49|1.70|1.41|1.56
80|131-79-3|3.34|3.27|2.28|2.77
81|131-89-5|3.61|3.66|3.51|3.58
82|131-92-0|N/A|2.93|2.12|2.53
83|131-99-7|N/A|2.03|2.70|2.36
84|13104-21-7|3.22|3.48|4.01|3.74
85|13115-71-4|N/A|1.35|2.40|1.88
86|13116-53-5|1.46|1.87|2.20|2.04
87|131206-85-4|N/A|N/A|2.97|N/A
88|131341-86-1|N/A|3.29|3.85|3.57
89|13147-25-6|N/A|1.82|2.09|1.96
90|13150-00-0|N/A|N/A|2.39|N/A
91|1315251-11-6|N/A|N/A|2.53|N/A
92|13162-05-5|N/A|N/A|1.16|N/A
93|13171-21-6|4.57|4.29|4.20|4.24
94|13171-25-0|N/A|2.43|2.38|2.41
95|131766-73-9|N/A|1.66|1.66|1.66
96|131807-57-3|N/A|2.84|1.98|2.41
97|13181-17-4|2.62|2.79|2.61|2.70
98|131860-33-8|N/A|2.59|3.37|2.98
99|13187-06-9|2.73|2.95|2.92|2.93
100|13194-48-4|3.85|3.88|3.90|3.89
101|131983-72-7|N/A|N/A|2.34|N/A
102|132-17-2|N/A|2.72|2.90|2.81
103|132-18-3|N/A|2.46|3.28|2.87
104|132-20-7|N/A|2.79|2.89|2.84
105|132-22-9|3.37|3.15|2.44|2.79
106|132-27-4|1.93|1.74|1.71|1.72
107|132-29-6|N/A|N/A|2.07|N/A
108|132-32-1|N/A|2.35|2.70|2.53
109|132-35-4|N/A|2.66|2.73|2.69
110|132-66-1|1.55|1.87|1.57|1.72
111|132-67-2|1.55|1.87|1.57|1.72
112|132-69-4|2.51|2.49|2.33|2.41
113|132-81-0|1.66|1.66|1.77|1.72
114|132-82-1|1.26|1.34|1.63|1.48
115|132-98-9|N/A|1.59|1.95|1.77
116|1320-51-0|N/A|3.40|1.65|2.52
117|132050-00-1|N/A|2.15|2.11|2.13
118|132147-50-3|N/A|2.38|2.45|2.41
119|1322-12-9|1.84|1.84|2.24|2.04
120|132203-70-4|N/A|N/A|2.63|N/A
121|13221-27-7|2.90|2.48|2.29|2.39
122|13223-43-3|N/A|2.03|2.35|2.19
123|13230-99-4|N/A|N/A|1.85|N/A
124|13231-00-0|N/A|N/A|1.59|N/A
125|1324-11-4|N/A|2.02|1.97|1.99
126|13244-33-2|1.31|1.38|1.46|1.42
127|13244-35-4|1.33|1.43|1.44|1.43
128|132449-89-9|N/A|2.90|2.29|2.60
129|13254-33-6|N/A|N/A|2.73|N/A
130|13254-34-7|1.33|1.48|1.81|1.65
131|13256-06-9|2.03|2.02|2.52|2.27
132|13256-07-0|3.04|2.86|2.77|2.81
133|13256-11-6|3.53|3.22|2.11|2.67
134|13256-13-8|3.06|2.87|3.12|2.99
135|13256-19-4|1.64|1.73|2.04|1.89
136|13256-22-9|N/A|2.87|2.68|2.77
137|13256-32-1|2.62|2.69|2.53|2.61
138|13257-44-8|N/A|1.35|2.24|1.80
139|13265-01-5|N/A|1.94|1.81|1.88
140|13265-60-6|3.04|2.92|3.26|3.09
141|13286-32-3|2.60|2.76|3.40|3.08
142|13286-40-3|3.11|3.48|3.88|3.68
143|13286-49-2|3.51|3.64|3.74|3.69
144|13290-96-5|1.38|1.74|3.09|2.42
145|132907-72-3|N/A|2.65|2.27|2.46
146|13292-46-1|2.72|2.65|2.89|2.77
147|13292-87-0|1.27|1.71|2.12|1.92
148|132971-59-6|N/A|2.29|2.19|2.24
149|133-06-2|1.52|1.55|3.45|2.50
150|133-07-3|2.05|1.63|3.34|2.49
151|133-10-8|N/A|1.45|2.08|1.77
152|133-14-2|N/A|3.20|1.59|2.40
153|133-49-3|N/A|N/A|2.71|N/A
154|133-66-4|N/A|N/A|1.89|N/A
155|133-67-5|1.83|1.97|2.03|2.00
156|133-90-4|1.77|1.74|1.85|1.80
157|1331-27-7|N/A|1.97|2.75|2.36
158|1331-28-8|N/A|1.69|1.85|1.77
159|13311-84-7|2.54|2.55|2.48|2.51
160|13324-20-4|1.85|N/A|1.88|N/A
161|13329-71-0|2.39|2.25|1.40|1.83
162|13331-81-2|N/A|1.99|2.23|2.11
163|13344-50-8|1.56|1.73|2.50|2.11
164|13360-45-7|2.13|2.10|2.18|2.14
165|13360-57-1|N/A|N/A|1.46|N/A
166|13360-63-9|2.51|2.36|2.12|2.24
167|13360-64-0|2.13|2.22|2.26|2.24
168|13361-31-4|1.50|1.50|1.88|1.69
169|13361-32-5|2.89|2.67|2.08|2.38
170|13361-34-7|N/A|1.48|1.60|1.54
171|13361-53-0|1.42|1.41|1.63|1.52
172|1338-23-4|N/A|N/A|2.29|N/A
173|133855-98-8|N/A|N/A|2.40|N/A
174|1339119-15-1|N/A|2.05|2.16|2.10
175|133914-85-9|N/A|2.06|N/A|N/A
176|134-20-3|1.72|1.97|2.01|1.99
177|134-32-7|N/A|2.12|1.97|2.05
178|134-36-1|N/A|2.56|2.36|2.46
179|134-37-2|1.91|N/A|2.68|N/A
180|134-49-6|2.68|2.64|2.00|2.32
181|134-62-3|1.99|2.06|2.02|2.04
182|134-80-5|N/A|2.06|2.05|2.06
183|134-97-4|1.36|1.40|1.88|1.64
184|13402-08-9|N/A|2.72|3.24|2.98
185|13403-01-5|N/A|2.16|2.38|2.27
186|134098-61-6|3.24|3.05|3.33|3.19
187|13412-64-1|N/A|1.99|1.95|1.97
188|134169-75-8|N/A|2.84|2.25|2.55
189|13423-60-4|2.33|2.58|2.89|2.74
190|134308-13-7|N/A|2.42|1.60|2.01
191|13450-77-6|1.98|2.07|2.69|2.38
192|13457-18-6|3.23|N/A|2.35|N/A
193|134605-64-4|N/A|2.74|4.18|3.46
194|134652-60-1|N/A|1.00|1.08|1.04
195|13466-78-9|1.45|1.46|1.45|1.46
196|13467-82-8|N/A|N/A|1.60|N/A
197|134701-20-5|N/A|1.89|2.10|2.00
198|13472-08-7|2.29|2.32|2.09|2.20
199|13473-38-6|N/A|1.86|2.68|2.27
200|13475-82-6|N/A|0.74|1.65|1.20
201|13481-63-5|2.83|N/A|1.96|N/A
202|134880-74-3|3.81|3.38|2.81|3.10
203|134880-75-4|2.96|3.20|3.09|3.15
204|135-02-4|1.74|1.86|2.06|1.96
205|135-07-9|N/A|2.40|2.15|2.27
206|135-19-3|1.87|2.04|2.10|2.07
207|135-20-6|2.45|2.26|1.60|1.93
208|135-23-9|N/A|2.74|2.40|2.57
209|135-57-9|N/A|N/A|2.43|N/A
210|135-62-6|N/A|2.42|1.68|2.05
211|135-63-7|N/A|2.73|1.68|2.21
212|135-88-6|1.40|1.77|1.90|1.83
213|135-98-8|1.84|1.69|1.38|1.54
214|13501-76-3|N/A|1.50|1.52|1.51
215|13508-53-7|1.99|2.16|1.85|2.00
216|13515-40-7|N/A|N/A|1.97|N/A
217|135158-54-2|N/A|N/A|N/A|N/A
218|135159-51-2|N/A|2.28|2.55|2.42
219|13516-27-3|3.07|2.35|2.16|2.25
220|13522-00-4|N/A|2.82|2.54|2.68
221|13523-86-9|2.98|2.78|1.89|2.34
222|135302-13-5|N/A|N/A|2.51|N/A
223|13539-59-8|2.22|2.06|3.34|2.70
224|135410-20-7|N/A|1.77|3.60|2.68
225|13547-70-1|2.39|2.31|2.00|2.15
226|13551-92-3|1.57|1.84|2.09|1.97
227|13560-89-9|1.42|1.87|3.46|2.67
228|1356964-77-6|N/A|1.84|1.87|1.86
229|13577-46-3|1.85|1.76|1.72|1.74
230|135861-56-2|N/A|2.49|2.77|2.63
231|13589-15-6|3.92|3.79|2.96|3.37
232|13593-03-8|4.06|3.77|3.42|3.60
233|13593-08-3|2.48|2.91|3.95|3.43
234|13595-25-0|N/A|2.75|2.46|2.60
235|136-25-4|2.56|2.88|2.79|2.84
236|136-32-3|2.38|2.52|3.48|3.00
237|136-36-7|2.43|2.27|2.10|2.18
238|136-40-3|N/A|2.20|2.11|2.15
239|136-45-8|1.68|1.68|1.51|1.59
240|136-60-7|2.38|2.10|1.53|1.82
241|136-77-6|2.55|2.15|2.06|2.11
242|136-78-7|N/A|2.29|2.36|2.32
243|136-80-1|1.84|1.84|1.76|1.80
244|136-81-2|2.37|2.22|2.20|2.21
245|136-85-6|1.92|2.21|2.16|2.18
246|136-96-9|N/A|2.10|2.83|2.46
247|136087-85-9|N/A|N/A|2.72|N/A
248|13609-67-1|N/A|2.37|2.44|2.40
249|13613-99-5|3.99|3.67|3.61|3.64
250|13614-98-7|N/A|2.47|2.65|2.56