Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
147|74-82-8|N/A|N/A|N/A|N/A|N/A
185|7440-44-0|N/A|N/A|N/A|N/A|N/A
1|72-17-3|1.41|1.20|1.45|1.41|1.35
2|72-18-4|N/A|2.02|1.64|1.55|1.74
3|72-20-8|5.10|4.51|4.35|4.22|4.36
4|72-33-3|N/A|2.17|2.41|2.31|2.30
5|72-43-5|2.27|N/A|2.15|3.05|2.60
6|72-44-6|3.13|2.80|3.11|3.18|3.03
7|72-54-8|3.45|2.98|2.54|2.86|2.79
8|72-55-9|2.56|2.62|3.20|3.21|3.01
9|72-56-0|1.67|2.05|2.56|2.51|2.38
10|72-57-1|N/A|N/A|2.60|1.89|2.24
11|72-63-9|N/A|2.41|2.02|2.01|2.14
12|72-69-5|2.72|2.81|2.85|2.93|2.86
13|72-80-0|2.54|2.14|1.97|2.24|2.12
14|720-94-5|N/A|N/A|2.29|2.24|2.27
15|7203-91-0|2.78|2.76|2.45|3.07|2.76
16|72064-79-0|N/A|3.57|2.64|2.45|2.89
17|72102-84-2|N/A|N/A|1.64|1.54|1.59
18|7212-44-4|N/A|1.37|1.67|1.39|1.47
19|72162-46-0|N/A|2.29|2.85|2.35|2.50
20|7217-59-6|1.91|2.38|2.70|2.91|2.66
21|72178-02-0|2.54|2.58|2.57|2.33|2.49
22|72214-01-8|1.71|2.17|1.88|2.01|2.02
23|72239-29-3|N/A|2.88|3.37|3.24|3.16
24|72239-30-6|3.01|3.07|3.58|3.03|3.22
25|72239-31-7|N/A|2.84|3.12|3.24|3.07
26|72239-32-8|3.10|3.07|3.45|3.00|3.17
27|72239-33-9|3.72|3.55|3.38|2.73|3.22
28|72239-35-1|3.60|3.57|3.24|2.83|3.21
29|7226-23-5|N/A|1.81|1.91|1.65|1.79
30|7227-91-0|2.68|2.66|2.40|2.67|2.58
31|723-46-6|1.61|1.55|1.69|1.39|1.55
32|7231-31-4|N/A|2.27|2.21|2.21|2.23
33|72324-18-6|N/A|N/A|3.42|N/A|N/A
34|7235-40-7|N/A|1.60|N/A|2.05|1.83
35|72361-00-3|N/A|2.27|3.07|3.03|2.79
36|72364-91-1|2.37|2.18|1.36|1.81|1.78
37|7237-81-2|N/A|2.26|1.96|1.96|2.06
38|84332-86-5|N/A|3.05|2.37|2.10|2.51
39|724-18-5|N/A|2.57|2.36|2.36|2.43
40|72420-38-3|1.86|2.08|2.60|2.28|2.32
41|72432-10-1|1.69|2.23|1.86|1.94|2.01
42|7246-21-1|N/A|1.84|3.75|2.13|2.57
43|72490-01-8|1.25|1.69|2.77|2.65|2.37
44|72509-76-3|N/A|2.81|1.89|2.62|2.44
45|72558-82-8|N/A|N/A|2.16|2.77|2.46
46|72559-06-9|N/A|N/A|3.01|3.31|3.16
47|72571-82-5|1.28|1.41|3.16|1.94|2.17
48|72576-80-8|N/A|1.51|1.37|1.51|1.46
49|72590-77-3|1.98|3.40|2.54|2.50|2.81
50|72619-36-4|2.94|2.68|3.00|3.32|3.00
51|72684-95-8|N/A|N/A|2.03|3.25|2.64
52|72716-26-8|N/A|2.14|2.20|1.95|2.09
53|72732-56-0|2.44|2.36|2.63|2.66|2.55
54|72739-69-6|N/A|2.98|2.01|3.29|2.76
55|72782-44-6|2.74|2.72|2.62|2.63|2.66
56|728-40-5|3.00|2.25|2.95|2.21|2.47
57|728-88-1|2.23|2.35|3.59|2.76|2.90
58|7281-04-1|N/A|2.49|2.23|2.82|2.51
59|72850-64-7|1.81|1.91|2.30|3.32|2.51
60|7286-69-3|1.88|1.93|2.25|2.26|2.15
61|7287-19-6|2.06|2.06|2.06|2.18|2.10
62|7287-36-7|1.97|2.03|2.08|2.19|2.10
63|7289-52-3|N/A|2.67|1.44|2.09|2.07
64|729-99-7|N/A|1.34|1.58|1.53|1.48
65|72903-27-6|N/A|1.63|1.58|1.45|1.55
66|7292-16-2|3.70|3.74|4.53|3.73|4.00
67|72956-09-3|N/A|2.23|4.19|2.53|2.98
68|72963-72-5|N/A|3.09|2.09|2.12|2.43
69|73-05-2|N/A|2.83|2.26|2.69|2.59
70|73-09-6|1.44|1.87|1.72|2.20|1.93
71|73-22-3|N/A|1.71|1.82|1.73|1.75
72|73-24-5|2.77|2.51|2.44|2.52|2.49
73|73-31-4|N/A|2.18|2.59|1.99|2.25
74|73-66-5|2.06|2.16|2.06|2.71|2.31
75|7300-34-7|1.77|1.93|1.95|2.39|2.09
76|7305-61-5|1.82|1.85|1.93|2.15|1.98
77|7306-46-9|1.60|1.67|2.61|1.90|2.06
78|73080-51-0|N/A|2.68|1.83|2.39|2.30
79|73090-70-7|2.40|2.47|2.36|2.34|2.39
80|731-27-1|2.54|N/A|3.08|2.11|2.59
81|73115-70-5|3.64|2.92|4.84|4.22|3.99
82|732-11-6|3.54|3.69|4.00|4.05|3.91
83|732-26-3|2.20|2.19|2.15|2.21|2.18
84|73218-79-8|N/A|N/A|2.99|2.58|2.78
85|73250-68-7|N/A|2.42|2.14|2.78|2.45
86|7327-87-9|N/A|2.76|2.15|2.42|2.45
87|7328-22-5|N/A|1.57|1.66|1.44|1.56
88|7331-25-1|3.05|3.01|2.02|2.51|2.51
89|73310-10-8|N/A|1.56|1.41|1.50|1.49
90|73321-74-1|2.42|3.85|3.10|3.41|3.46
91|73384-60-8|2.96|N/A|2.08|3.03|2.55
92|7339-53-9|3.16|2.86|2.18|2.01|2.35
93|734-88-3|2.23|2.10|2.54|2.86|2.50
94|7341-63-1|2.41|2.54|1.94|2.67|2.39
95|7346-61-4|1.74|1.80|1.94|2.10|1.95
96|7346-79-4|3.96|2.89|2.41|2.54|2.61
97|73513-47-0|N/A|2.46|2.15|2.18|2.26
98|73573-42-9|N/A|3.20|2.67|3.14|3.00
99|73573-87-2|N/A|N/A|2.46|2.48|2.47
100|73590-58-6|2.19|2.19|2.22|2.94|2.45
101|736-30-1|N/A|3.20|2.88|3.39|3.16
102|7361-61-7|3.23|3.16|2.58|2.86|2.87
103|73611-02-6|N/A|2.45|2.18|1.93|2.19
104|73612-29-0|N/A|1.52|3.19|1.74|2.15
105|73637-19-1|N/A|2.46|2.15|2.18|2.26
106|73637-20-4|N/A|2.46|2.15|2.18|2.26
107|7365-45-9|N/A|N/A|N/A|N/A|N/A
108|73681-12-6|N/A|1.26|2.74|2.42|2.14
109|73681-13-7|N/A|3.29|2.72|3.39|3.13
110|73688-63-8|1.93|N/A|3.57|1.94|2.76
111|73698-58-5|N/A|2.23|2.18|2.22|2.21
112|73698-59-6|N/A|2.63|2.76|2.78|2.72
113|73698-60-9|N/A|2.51|2.69|2.70|2.63
114|73698-61-0|N/A|2.60|2.78|2.78|2.72
115|73698-62-1|N/A|2.24|2.46|2.78|2.49
116|73698-63-2|N/A|2.01|2.44|2.78|2.41
117|73698-64-3|N/A|1.95|1.96|2.78|2.23
118|737-31-5|N/A|0.79|2.05|1.73|1.52
119|7377-03-9|1.17|1.24|1.67|1.72|1.54
120|7378-99-6|2.99|2.98|1.92|2.30|2.40
121|7379-51-3|N/A|N/A|1.51|1.72|1.61
122|738-70-5|N/A|2.14|2.25|2.34|2.25
123|73803-48-2|N/A|2.17|1.90|1.96|2.01
124|73806-49-2|3.06|2.79|2.65|3.01|2.82
125|7381-13-7|N/A|2.51|1.78|3.19|2.49
126|73816-77-0|1.62|1.46|1.65|1.89|1.66
127|73833-37-1|N/A|2.31|2.37|2.15|2.28
128|73839-60-8|2.55|N/A|2.66|2.97|2.82
129|73839-77-7|N/A|2.44|2.43|2.30|2.39
130|73839-78-8|N/A|2.37|2.36|2.30|2.34
131|73840-48-9|N/A|N/A|1.70|2.39|2.04
132|73840-49-0|N/A|N/A|1.74|2.65|2.20
133|73840-50-3|N/A|N/A|2.65|3.46|3.06
134|73870-33-4|1.78|1.88|3.10|2.29|2.42
135|73908-94-8|N/A|1.84|2.46|2.47|2.25
136|73936-91-1|N/A|2.47|2.24|2.15|2.28
137|73953-73-8|2.23|2.25|2.23|2.26|2.25
138|7396-58-9|N/A|2.17|2.17|2.20|2.18
139|73963-42-5|N/A|2.68|1.80|2.15|2.21
140|73963-72-1|N/A|2.26|2.27|2.41|2.32
141|7397-62-8|N/A|1.94|1.57|2.03|1.85
142|7398-69-8|N/A|N/A|1.81|2.54|2.18
143|73987-51-6|N/A|2.26|1.54|2.11|1.97
144|74-11-3|2.13|2.17|1.48|2.17|1.94
145|74-31-7|2.04|2.04|2.14|2.10|2.09
146|74-55-5|2.31|2.27|2.04|1.76|2.02
148|74-83-9|2.65|2.86|3.13|2.37|2.79
149|74-87-3|1.45|2.20|2.22|2.29|2.23
150|74-88-4|3.27|2.90|3.23|2.18|2.77
151|74-89-5|2.49|2.54|2.70|1.91|2.38
152|74-94-2|1.81|1.69|N/A|1.72|1.70
153|74-95-3|3.21|2.73|2.54|2.20|2.49
154|74-96-4|1.91|N/A|2.43|2.07|2.25
155|74-97-5|1.41|2.40|2.70|2.85|2.65
156|74011-58-8|N/A|1.61|1.90|1.84|1.78
157|74014-51-0|1.93|2.47|2.23|2.82|2.51
158|74037-49-3|N/A|2.19|1.78|N/A|1.98
159|74037-54-0|N/A|N/A|1.94|1.84|1.89
160|74039-01-3|N/A|N/A|1.78|1.89|1.83
161|74039-02-4|N/A|N/A|3.47|1.89|2.68
162|74050-94-5|N/A|N/A|1.99|2.89|2.44
163|74050-97-8|2.49|3.01|2.72|2.97|2.90
164|74051-80-2|N/A|1.88|2.21|2.30|2.13
165|74070-46-5|N/A|2.32|1.97|1.95|2.08
166|74088-83-8|3.42|2.46|2.97|2.38|2.60
167|74089-28-4|3.42|2.46|2.97|2.38|2.60
168|7409-44-1|1.85|1.72|1.66|1.77|1.72
169|741-58-2|3.17|3.32|4.36|3.38|3.69
170|74115-24-5|N/A|N/A|2.75|2.65|2.70
171|74125-01-2|3.30|3.30|3.87|4.08|3.75
172|7414-83-7|N/A|1.12|2.02|1.80|1.65
173|74149-72-7|N/A|N/A|2.92|2.73|2.82
174|7417-67-6|3.71|2.81|3.09|2.28|2.72
175|742-20-1|2.58|2.24|2.13|1.99|2.12
176|7421-40-1|2.37|2.07|2.68|2.32|2.36
177|74222-97-2|N/A|N/A|1.61|2.33|1.97
178|74223-64-6|N/A|N/A|1.96|1.83|1.89
179|74226-22-5|N/A|1.78|1.59|1.98|1.78
180|7425-14-1|0.98|0.99|1.08|1.26|1.11
181|74252-25-8|5.17|3.01|2.97|4.10|3.36
182|74258-86-9|N/A|2.41|1.86|3.49|2.58
183|74277-15-9|N/A|N/A|3.15|2.66|2.91
184|74381-53-6|N/A|N/A|N/A|3.10|N/A
186|74441-05-7|N/A|3.07|1.78|1.85|2.23
187|7446-81-3|3.33|3.06|2.98|2.73|2.92
188|74462-02-5|N/A|1.91|2.99|1.85|2.25
189|745-65-3|3.19|3.16|2.75|3.00|2.97
190|7450-69-3|N/A|4.01|N/A|3.63|3.82
191|7452-79-1|N/A|1.14|1.32|1.14|1.20
192|74531-87-6|N/A|2.44|3.17|2.47|2.69
193|74531-88-7|N/A|2.21|3.66|2.17|2.68
194|74550-96-2|N/A|N/A|2.15|3.67|2.91
195|7457-25-2|3.26|3.15|2.01|2.74|2.64
196|74639-40-0|2.37|2.53|2.42|2.49|2.48
197|74680-56-1|2.99|2.77|2.80|2.24|2.60
198|74711-43-6|2.85|2.86|2.86|3.35|3.02
199|74712-19-9|N/A|N/A|1.90|2.27|2.08
200|7473-98-5|1.99|N/A|1.88|1.69|1.79
201|74738-17-3|N/A|3.44|4.33|3.86|3.88
202|7474-78-4|N/A|1.40|1.59|1.36|1.45
203|74782-23-3|N/A|N/A|2.41|2.95|2.68
204|74789-64-3|1.85|2.46|2.38|2.98|2.60
205|7483-25-2|1.67|1.82|1.42|1.66|1.63
206|74859-42-0|2.54|2.52|2.10|2.27|2.30
207|74860-00-7|N/A|2.72|2.25|2.69|2.55
208|749-02-0|N/A|3.19|2.86|2.86|2.97
209|749-13-3|3.47|3.40|3.01|3.35|3.25
210|7491-02-3|N/A|1.44|1.45|1.56|1.49
211|7492-32-2|N/A|2.55|2.48|2.81|2.61
212|7492-37-7|1.67|1.87|1.89|1.90|1.89
213|7492-44-6|1.63|1.58|1.81|1.76|1.72
214|7492-66-2|N/A|1.91|1.50|1.46|1.62
215|7492-67-3|N/A|1.67|1.41|1.40|1.49
216|7493-57-4|N/A|2.19|1.79|1.57|1.85
217|7495-45-6|2.41|3.08|2.37|2.32|2.59
218|75-01-4|2.10|2.10|2.12|2.12|2.11
219|75-04-7|2.05|1.56|1.88|1.64|1.69
220|75-05-8|1.22|1.79|2.95|2.19|2.31
221|75-07-0|1.82|1.81|1.56|1.67|1.68
222|75-08-1|1.96|1.73|2.18|1.80|1.90
223|75-09-2|1.73|2.06|2.84|2.08|2.33
224|75-12-7|0.91|N/A|1.35|1.53|1.44
225|75-15-0|N/A|N/A|N/A|1.79|N/A
226|75-18-3|1.27|1.71|2.57|2.12|2.13
227|75-21-8|2.79|2.80|2.53|1.94|2.42
228|75-25-2|2.43|2.69|2.59|2.85|2.71
229|75-26-3|N/A|N/A|1.35|1.60|1.47
230|75-27-4|2.58|2.18|2.48|2.13|2.27
231|75-29-6|1.20|1.59|1.21|1.19|1.33
232|75-31-0|2.73|2.73|2.00|2.12|2.28
233|75-33-2|N/A|1.55|1.25|1.62|1.48
234|75-34-3|2.13|1.47|1.88|2.16|1.83
235|75-35-4|2.69|1.97|1.61|1.75|1.78
236|75-36-5|1.94|1.54|2.69|1.06|1.76
237|75-47-8|3.04|3.35|2.16|3.30|2.94
238|75-50-3|2.07|2.05|2.44|1.49|2.00
239|75-52-5|1.81|1.55|2.69|1.02|1.75
240|75-55-8|3.48|3.27|2.80|3.23|3.10
241|75-56-9|2.18|2.15|2.17|1.89|2.07
242|75-57-0|N/A|N/A|N/A|1.72|N/A
243|75-59-2|N/A|N/A|N/A|1.72|N/A
244|75-64-9|3.22|3.07|2.17|1.92|2.39
245|75-65-0|1.43|2.91|2.52|2.08|2.51
246|75-66-1|1.28|1.34|1.99|1.56|1.63
247|75-71-8|N/A|N/A|1.64|1.82|1.73
248|75-75-2|2.68|2.69|1.92|2.83|2.48
249|75-76-3|N/A|0.71|1.83|1.51|1.35
250|75-78-5|1.33|1.47|1.58|1.77|1.60