Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
12|7337-45-3|N/A|N/A|N/A|N/A|N/A
163|85539-83-9|N/A|N/A|N/A|N/A|N/A
1|72391-46-9|N/A|3.05|2.37|2.10|2.51
2|7246-20-0|2.43|2.35|2.12|1.99|2.15
3|7247-57-6|N/A|2.58|2.99|2.81|2.79
4|72542-56-4|N/A|2.84|2.52|2.69|2.68
5|7260-35-7|4.20|4.32|3.71|3.90|3.97
6|72619-41-1|3.15|3.14|2.96|3.32|3.14
7|72619-44-4|3.24|3.14|2.56|3.36|3.02
8|72977-18-5|N/A|1.77|1.97|1.57|1.77
9|73151-29-8|N/A|2.59|2.85|3.08|2.84
10|7319-47-3|N/A|N/A|2.76|2.52|2.64
11|73356-67-9|N/A|4.56|3.34|3.13|3.68
13|7346-91-0|N/A|1.83|2.37|2.44|2.21
14|7348-26-7|N/A|2.23|2.00|2.09|2.11
15|73521-00-3|N/A|N/A|3.51|3.41|3.46
16|73622-67-0|N/A|N/A|2.71|2.39|2.55
17|73713-65-2|N/A|2.50|3.53|3.06|3.03
18|73747-29-2|N/A|2.50|2.58|2.67|2.58
19|73771-25-2|1.14|1.38|2.06|1.88|1.78
20|73846-69-2|N/A|3.81|4.88|4.42|4.37
21|73866-23-6|N/A|N/A|N/A|N/A|N/A
22|73937-08-3|N/A|N/A|N/A|3.40|N/A
23|73941-13-6|N/A|2.99|2.37|2.32|2.56
24|73986-95-5|2.32|2.29|2.37|2.38|2.35
25|73987-24-3|N/A|N/A|2.03|N/A|N/A
26|740-20-5|3.27|3.27|3.75|3.78|3.60
27|74007-97-9|1.96|2.40|2.77|3.05|2.74
28|74037-29-9|2.48|2.24|2.44|2.41|2.37
29|74037-55-1|N/A|N/A|1.81|3.16|2.48
30|74068-00-1|2.47|2.36|2.29|2.85|2.50
31|7407-66-1|N/A|2.70|2.52|2.84|2.69
32|74150-27-9|N/A|N/A|2.19|2.42|2.30
33|7420-06-6|1.45|1.51|N/A|1.52|1.51
34|74277-10-4|N/A|2.17|2.45|2.16|2.26
35|7431-19-8|N/A|N/A|2.06|N/A|N/A
36|74441-06-8|N/A|2.31|2.59|2.59|2.50
37|74548-80-4|2.11|N/A|2.22|1.96|2.09
38|74627-35-3|2.51|2.79|3.15|2.95|2.96
39|74697-32-8|N/A|2.51|3.12|2.82|2.81
40|74697-34-0|N/A|3.57|2.30|2.64|2.84
41|74697-35-1|N/A|3.75|2.28|2.68|2.90
42|74697-48-6|N/A|2.12|3.06|N/A|2.59
43|74697-60-2|N/A|3.60|2.77|3.15|3.17
44|74697-62-4|N/A|3.06|2.09|2.83|2.66
45|74758-13-7|N/A|2.42|2.47|2.15|2.35
46|74758-19-3|N/A|1.89|2.34|2.05|2.10
47|74758-25-1|N/A|3.49|2.44|2.96|2.96
48|74764-93-5|N/A|1.95|2.52|1.97|2.15
49|74833-39-9|3.97|4.17|4.39|4.62|4.39
50|74859-37-3|N/A|2.03|2.84|2.28|2.38
51|74859-39-5|N/A|2.04|2.25|2.28|2.19
52|74859-41-9|N/A|2.10|2.03|2.31|2.15
53|7487-28-7|1.97|1.98|2.31|1.98|2.09
54|74940-61-7|2.99|2.64|2.87|2.49|2.67
55|75096-86-5|N/A|3.46|4.40|2.81|3.56
56|751-73-5|3.46|3.24|3.35|2.97|3.19
57|75157-06-1|N/A|3.06|2.94|3.30|3.10
58|75219-45-3|2.96|2.77|3.53|3.40|3.23
59|75219-61-3|N/A|2.63|3.04|2.84|2.84
60|75224-39-4|N/A|2.43|3.09|2.45|2.65
61|75274-28-1|N/A|2.07|1.38|1.81|1.75
62|7535-34-4|3.13|3.19|3.63|2.45|3.09
63|7545-48-4|N/A|1.06|2.16|1.81|1.68
64|75614-09-4|N/A|2.48|2.06|2.86|2.47
65|757-86-8|N/A|3.19|2.52|2.57|2.76
66|75708-29-1|N/A|2.69|1.95|2.44|2.36
67|75764-58-8|N/A|2.84|2.85|2.84|2.84
68|76095-16-4|N/A|2.70|2.52|2.57|2.60
69|76144-81-5|N/A|N/A|1.36|N/A|N/A
70|7646-67-5|N/A|N/A|2.53|3.09|2.81
71|76487-32-6|N/A|2.79|2.53|3.74|3.02
72|76505-59-4|2.27|2.34|1.71|2.35|2.13
73|76597-98-3|N/A|N/A|1.99|2.97|2.48
74|76714-88-0|2.84|2.84|2.41|2.32|2.52
75|76751-94-5|N/A|2.43|1.77|2.69|2.30
76|7681-80-3|N/A|2.43|2.67|2.73|2.61
77|76840-12-5|N/A|N/A|N/A|3.32|N/A
78|77017-20-0|N/A|3.70|5.72|2.44|3.95
79|77054-16-1|N/A|2.23|2.21|3.50|2.64
80|77173-43-4|3.56|3.71|2.75|4.44|3.63
81|77234-90-3|N/A|2.62|2.15|2.04|2.27
82|77236-50-1|N/A|2.38|1.96|1.81|2.05
83|77287-90-2|N/A|2.39|3.18|2.22|2.59
84|77402-03-0|1.92|1.98|3.11|1.97|2.35
85|77458-01-6|3.18|3.29|2.99|3.09|3.12
86|77639-70-4|N/A|3.07|2.62|2.19|2.63
87|7765-88-0|N/A|N/A|2.09|1.92|2.01
88|77658-97-0|3.03|3.08|3.49|2.81|3.13
89|77693-03-9|3.50|2.78|3.21|3.06|3.01
90|7786-34-7|4.87|4.70|4.52|4.53|4.58
91|7795-91-7|2.17|1.88|1.85|1.89|1.87
92|78-16-0|N/A|1.25|1.04|1.47|1.25
93|78193-95-0|2.04|2.05|2.41|2.05|2.17
94|78194-09-9|2.24|2.06|2.19|2.14|2.13
95|78467-25-1|N/A|3.06|2.71|2.90|2.89
96|78467-47-7|N/A|2.87|2.70|2.90|2.82
97|78467-49-9|N/A|2.98|2.88|2.90|2.92
98|78467-50-2|N/A|2.58|3.14|2.91|2.88
99|78467-53-5|N/A|3.04|2.83|2.85|2.90
100|78483-90-6|N/A|2.80|3.17|2.90|2.96
101|78483-93-9|N/A|2.91|2.93|2.90|2.91
102|78484-03-4|N/A|2.83|2.89|2.76|2.83
103|78778-28-6|N/A|2.52|2.82|2.91|2.75
104|78816-67-8|N/A|3.00|2.77|2.47|2.75
105|789-37-7|N/A|2.65|2.16|2.15|2.32
106|78919-13-8|N/A|N/A|2.89|3.34|3.11
107|78945-52-5|2.62|2.68|2.51|2.79|2.66
108|79611-16-8|N/A|N/A|1.72|2.44|2.08
109|79616-20-9|3.48|3.56|3.60|3.63|3.60
110|79712-53-1|N/A|3.03|N/A|2.41|2.72
111|79985-89-0|2.83|4.37|3.87|4.00|4.08
112|79985-90-3|N/A|3.75|3.77|4.00|3.84
113|80024-58-4|N/A|1.49|2.36|2.54|2.13
114|80087-19-0|N/A|N/A|2.81|3.64|3.23
115|80100-23-8|N/A|1.81|2.17|1.78|1.92
116|80100-26-1|N/A|2.57|2.74|2.66|2.65
117|80176-21-2|2.10|2.67|2.73|2.83|2.74
118|80303-93-1|2.10|2.09|2.09|2.55|2.24
119|80382-23-6|N/A|2.09|2.63|2.41|2.38
120|80463-78-1|N/A|2.56|1.87|2.49|2.31
121|80464-03-5|N/A|2.40|2.70|2.33|2.48
122|80464-05-7|N/A|2.80|2.31|2.64|2.58
123|80464-16-0|N/A|2.58|1.69|2.39|2.22
124|80763-10-6|N/A|1.72|1.27|1.99|1.66
125|80834-51-1|2.91|2.91|2.96|2.89|2.92
126|80834-52-2|2.92|2.92|2.93|2.89|2.91
127|80834-53-3|2.90|2.90|3.33|2.90|3.04
128|80834-76-0|2.87|2.87|2.80|2.89|2.85
129|80834-81-7|2.92|2.92|2.91|2.89|2.91
130|81182-04-9|N/A|2.44|2.37|2.87|2.56
131|81265-54-5|2.23|2.32|2.56|2.43|2.44
132|813-84-3|4.43|4.54|2.74|3.04|3.44
133|81479-65-4|N/A|1.54|2.36|2.54|2.15
134|81695-89-8|N/A|3.06|2.60|2.78|2.81
135|81737-62-4|N/A|2.35|2.70|2.54|2.53
136|81936-33-6|N/A|2.13|2.08|2.34|2.19
137|82-82-6|1.39|N/A|1.40|1.83|1.61
138|82428-30-6|N/A|N/A|1.91|1.88|1.90
139|82664-20-8|N/A|N/A|2.38|2.36|2.37
140|82697-74-3|N/A|2.84|3.85|3.11|3.27
141|82697-76-5|N/A|2.11|1.62|2.63|2.12
142|82697-77-6|N/A|2.46|2.57|2.39|2.47
143|82697-78-7|N/A|2.47|2.36|2.97|2.60
144|82697-79-8|N/A|2.27|2.33|2.17|2.26
145|82822-14-8|N/A|2.50|2.09|N/A|2.29
146|82958-11-0|N/A|3.33|3.16|2.81|3.10
147|83145-58-8|N/A|2.14|2.02|2.59|2.25
148|83373-31-3|N/A|N/A|2.27|3.31|2.79
149|83656-29-5|N/A|2.56|2.56|2.37|2.50
150|83940-41-4|1.69|1.74|3.22|1.96|2.31
151|846-48-0|N/A|1.92|1.64|2.01|1.86
152|84731-70-4|N/A|1.69|1.39|1.55|1.54
153|848-75-9|N/A|2.10|2.16|2.36|2.21
154|84985-34-2|N/A|N/A|N/A|1.84|N/A
155|85-27-8|N/A|1.80|1.88|1.66|1.78
156|85095-76-7|2.39|2.31|1.86|2.03|2.07
157|85095-77-8|2.65|2.70|2.44|2.67|2.61
158|85095-79-0|2.51|2.53|2.10|2.88|2.50
159|85111-28-0|2.39|2.31|1.86|2.27|2.15
160|85273-96-7|N/A|N/A|1.80|1.96|1.88
161|85365-53-3|2.81|2.85|2.39|2.84|2.69
162|85519-42-2|3.45|3.40|2.79|3.00|3.06
164|85697-11-6|N/A|2.54|2.73|2.16|2.48
165|857-95-4|2.81|3.00|3.95|3.50|3.48
166|860035-10-5|N/A|2.09|1.73|2.19|2.00
167|86087-23-2|N/A|N/A|2.30|1.50|1.90
168|86135-92-4|N/A|3.36|N/A|2.66|3.01
169|86247-86-1|2.18|2.21|2.52|2.29|2.34
170|86371-40-6|2.98|3.28|4.31|3.21|3.60
171|86703-02-8|N/A|2.62|2.64|2.67|2.64
172|87359-33-9|N/A|N/A|2.33|3.03|2.68
173|87429-91-2|N/A|2.86|2.90|2.67|2.81
174|87444-09-5|N/A|2.79|2.26|2.14|2.40
175|875-28-5|N/A|2.59|2.53|2.23|2.45
176|87687-13-6|N/A|2.66|2.72|2.78|2.72
177|88144-99-4|3.19|3.32|3.46|3.82|3.54
178|88150-62-3|N/A|2.70|3.35|2.77|2.94
179|88321-09-9|N/A|N/A|2.32|3.32|2.82
180|884-49-1|1.98|2.04|2.71|2.45|2.40
181|88599-68-2|N/A|N/A|1.77|N/A|N/A
182|88949-33-1|N/A|N/A|3.96|5.27|4.62
183|88969-41-9|N/A|1.69|1.65|1.81|1.72
184|89232-83-7|N/A|N/A|2.44|2.35|2.40
185|89427-23-6|3.95|3.88|3.91|3.85|3.88
186|89427-24-7|3.59|3.88|3.71|4.21|3.94
187|89427-26-9|5.56|5.40|5.64|5.35|5.46
188|89427-27-0|5.24|5.12|4.87|4.86|4.95
189|89591-51-5|N/A|2.67|2.23|2.16|2.35
190|897-83-6|4.03|4.03|3.61|4.19|3.94
191|89703-10-6|N/A|2.95|2.89|2.85|2.90
192|89805-39-0|N/A|2.36|2.41|2.88|2.55
193|89845-17-0|N/A|3.17|2.89|2.35|2.80
194|901-82-6|3.69|3.69|3.66|3.78|3.71
195|90220-14-7|5.21|4.91|4.79|4.39|4.70
196|90220-15-8|5.07|4.75|4.42|4.86|4.68
197|90220-16-9|4.86|4.64|4.10|4.29|4.34
198|90220-17-0|4.67|4.57|4.26|4.32|4.39
199|90220-18-1|4.76|4.73|2.85|4.54|4.04
200|90220-19-2|3.83|4.40|4.21|4.07|4.23
201|90220-20-5|3.54|4.51|4.77|4.73|4.67
202|90245-33-3|4.23|4.62|4.06|4.51|4.40
203|905-30-6|N/A|3.02|5.26|2.56|3.61
204|90992-25-9|N/A|N/A|N/A|3.42|N/A
205|91132-80-8|N/A|2.51|2.06|2.14|2.24
206|915095-87-3|N/A|N/A|1.89|3.31|2.60
207|915095-94-2|N/A|N/A|2.49|3.32|2.90
208|91574-89-9|N/A|6.76|2.60|2.73|4.03
209|91595-86-7|N/A|1.62|2.12|2.52|2.09
210|919-53-9|2.41|2.44|2.19|2.42|2.35
211|92327-36-1|N/A|N/A|2.22|1.95|2.08
212|92448-79-8|N/A|2.61|2.55|3.21|2.79
213|92671-67-5|N/A|2.48|3.71|3.00|3.07
214|93-96-9|1.36|1.69|2.16|2.20|2.01
215|930-09-6|2.52|2.22|1.73|1.74|1.90
216|93633-92-2|N/A|2.28|2.06|2.23|2.19
217|93864-33-6|N/A|2.24|3.56|2.18|2.66
218|94-51-9|1.54|1.45|1.59|1.43|1.49
219|94015-46-0|N/A|2.73|3.70|3.16|3.20
220|945553-94-6|N/A|N/A|1.90|1.89|1.89
221|94776-91-7|2.37|2.12|2.94|2.13|2.39
222|94876-55-8|N/A|2.97|2.20|3.16|2.78
223|949-36-0|2.77|2.67|2.00|2.38|2.35
224|955-48-6|N/A|2.36|1.71|2.38|2.15
225|956-90-1|N/A|2.68|2.80|2.69|2.72
226|95719-24-7|2.06|1.95|1.99|2.16|2.03
227|95719-25-8|1.69|1.96|1.75|2.04|1.92
228|95719-26-9|N/A|2.31|2.47|1.87|2.22
229|96128-90-4|N/A|2.74|3.50|3.39|3.21
230|96480-44-3|2.93|2.87|2.51|2.78|2.72
231|96719-43-6|N/A|2.71|2.00|2.21|2.31
232|96719-44-7|N/A|2.79|2.48|4.07|3.12
233|96719-45-8|N/A|2.88|3.23|4.07|3.39
234|96719-46-9|N/A|2.52|2.99|2.74|2.75
235|96719-47-0|N/A|2.66|2.68|2.66|2.66
236|96719-48-1|N/A|2.64|2.56|2.74|2.65
237|96719-49-2|N/A|2.62|2.47|2.73|2.61
238|96719-50-5|N/A|2.48|2.82|2.75|2.68
239|96719-51-6|N/A|2.65|3.13|2.93|2.90
240|96719-53-8|N/A|2.55|2.69|2.75|2.67
241|96719-54-9|N/A|2.57|3.10|2.74|2.80
242|96719-59-4|N/A|3.20|2.92|4.07|3.40
243|96719-60-7|N/A|2.58|2.88|2.75|2.74
244|96719-61-8|N/A|2.57|2.52|2.74|2.61
245|96719-62-9|N/A|2.57|2.82|2.64|2.68
246|96719-64-1|N/A|2.55|2.76|2.93|2.75
247|96719-65-2|N/A|2.48|2.56|2.73|2.59
248|96719-66-3|N/A|2.54|2.24|2.74|2.51
249|96719-67-4|N/A|2.79|2.59|2.72|2.70
250|96719-68-5|N/A|2.98|3.26|2.89|3.04
