Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
1|122-69-0|1.80|1.75|1.66|1.71
2|122-70-3|1.65|1.65|1.72|1.68
3|122-72-5|1.58|1.70|1.59|1.65
4|122-74-7|N/A|1.64|1.61|1.63
5|122-78-1|1.89|1.84|1.76|1.80
6|122-80-5|1.78|1.90|1.96|1.93
7|122-82-7|3.10|2.19|2.09|2.14
8|122-84-9|1.69|2.50|2.29|2.40
9|122-88-3|2.34|2.43|2.69|2.56
10|122-97-4|1.77|1.79|1.98|1.89
11|122-98-5|1.79|1.91|1.85|1.88
12|122-99-6|2.04|2.03|1.75|1.89
13|1220-83-3|N/A|1.34|1.63|1.48
14|1220-94-6|1.70|1.83|2.01|1.92
15|122008-85-9|N/A|N/A|2.86|N/A
16|1221-56-3|2.76|2.71|2.34|2.52
17|122185-09-5|2.24|2.18|2.02|2.10
18|1222-05-5|N/A|2.38|2.60|2.49
19|1222-57-7|1.87|2.41|2.64|2.53
20|12224-02-1|N/A|N/A|1.89|N/A
21|12225-18-2|N/A|2.73|2.31|2.52
22|122277-22-9|N/A|2.31|2.94|2.63
23|122277-23-0|N/A|N/A|2.64|N/A
24|122277-24-1|N/A|N/A|1.79|N/A
25|122277-25-2|N/A|N/A|2.24|N/A
26|1223-31-0|2.27|N/A|3.39|N/A
27|1223-36-5|2.44|2.40|2.89|2.65
28|122453-73-0|N/A|4.42|2.91|3.66
29|1225-55-4|3.04|2.96|2.81|2.89
30|1225-60-1|N/A|N/A|2.96|N/A
31|1225-65-6|N/A|N/A|2.96|N/A
32|122548-33-8|N/A|N/A|2.35|N/A
33|122836-35-5|N/A|2.79|3.04|2.91
34|122892-31-3|N/A|2.60|2.74|2.67
35|1229-29-4|3.28|3.15|2.90|3.03
36|1229-35-2|3.26|3.08|2.95|3.02
37|1229-55-6|N/A|3.46|2.25|2.86
38|1229-69-2|N/A|2.62|3.10|2.86
39|122931-48-0|N/A|2.12|1.83|1.97
40|123-00-2|1.61|2.11|2.04|2.07
41|123-03-5|N/A|2.12|3.03|2.58
42|123-04-6|1.31|1.52|1.56|1.54
43|123-05-7|1.69|1.85|1.84|1.85
44|123-08-0|1.74|2.04|2.01|2.02
45|123-09-1|2.60|1.48|1.90|1.69
46|123-11-5|1.96|1.90|1.84|1.87
47|123-15-9|N/A|1.24|1.32|1.28
48|123-17-1|1.04|1.28|1.43|1.36
49|123-19-3|1.57|1.59|1.57|1.58
50|123-20-6|1.13|1.10|2.31|1.70
51|123-25-1|1.31|1.45|1.23|1.34
52|123-28-4|N/A|1.56|1.35|1.45
53|123-29-5|N/A|1.81|1.45|1.63
54|123-30-8|2.46|2.70|2.71|2.70
55|123-31-9|2.56|2.52|2.04|2.28
56|123-32-0|2.02|2.04|2.25|2.15
57|123-33-1|1.47|1.80|2.65|2.22
58|123-35-3|N/A|1.64|1.19|1.42
59|123-38-6|1.61|2.22|2.24|2.23
60|123-39-7|1.17|0.97|1.16|1.07
61|123-42-2|1.66|1.44|1.83|1.64
62|123-43-3|1.65|1.44|2.02|1.73
63|123-51-3|1.83|1.75|1.84|1.80
64|123-54-6|3.26|1.57|1.67|1.62
65|123-56-8|0.85|0.89|2.59|1.74
66|123-62-6|1.74|N/A|1.78|N/A
67|123-63-7|1.94|1.69|1.51|1.60
68|123-68-2|2.85|2.27|2.28|2.28
69|123-69-3|2.87|1.77|1.25|1.51
70|123-72-8|1.46|1.85|1.75|1.80
71|123-75-1|2.38|2.34|1.58|1.96
72|123-76-2|1.80|1.74|1.59|1.67
73|123-77-3|N/A|N/A|1.48|N/A
74|123-79-5|N/A|1.42|1.44|1.43
75|123-81-9|2.80|2.67|2.45|2.56
76|123-86-4|1.03|1.10|1.37|1.23
77|123-91-1|1.32|1.31|1.64|1.47
78|123-92-2|0.89|1.31|1.35|1.33
79|123-95-5|1.03|1.33|1.40|1.36
80|123-96-6|N/A|1.80|2.18|1.99
81|123-99-9|N/A|1.71|1.52|1.61
82|123172-44-1|N/A|2.93|3.45|3.19
83|123172-45-2|N/A|2.26|1.84|2.05
84|123172-46-3|N/A|2.43|1.67|2.05
85|123172-47-4|N/A|N/A|3.05|N/A
86|123172-48-5|N/A|1.93|2.19|2.06
87|123199-93-9|N/A|N/A|2.81|N/A
88|123199-94-0|N/A|N/A|2.19|N/A
89|123252-97-1|N/A|3.41|4.24|3.82
90|123252-98-2|4.81|3.71|4.24|3.97
91|123253-00-9|N/A|3.39|4.24|3.81
92|123253-01-0|N/A|3.56|4.24|3.90
93|123253-02-1|N/A|3.75|4.24|3.99
94|123253-04-3|N/A|3.55|4.24|3.89
95|123253-05-4|N/A|3.08|3.55|3.31
96|123253-06-5|N/A|N/A|3.95|N/A
97|123253-07-6|N/A|N/A|4.24|N/A
98|123277-32-7|4.27|4.01|3.95|3.98
99|123277-33-8|3.73|3.69|3.95|3.82
100|123277-35-0|N/A|3.07|4.24|3.65
101|123298-28-2|2.62|2.32|2.86|2.59
102|123312-89-0|N/A|2.50|3.02|2.76
103|1235-82-1|2.62|2.66|3.25|2.95
104|123524-52-7|N/A|N/A|3.43|N/A
105|123886-62-4|2.91|2.83|2.85|2.84
106|123886-63-5|2.90|2.92|2.59|2.76
107|123886-65-7|N/A|2.51|2.82|2.67
108|123886-68-0|2.97|2.94|2.85|2.90
109|123886-69-1|2.90|2.88|2.88|2.88
110|123886-70-4|2.94|2.92|2.86|2.89
111|123886-71-5|N/A|2.73|2.94|2.83
112|12389-75-2|N/A|0.98|2.28|1.63
113|1239-29-8|N/A|2.84|2.22|2.53
114|1239-45-8|N/A|2.57|2.89|2.73
115|124-02-7|2.23|1.81|2.66|2.23
116|124-03-8|N/A|3.20|3.14|3.17
117|124-04-9|N/A|1.28|1.80|1.54
118|124-07-2|1.16|1.65|1.65|1.65
119|124-09-4|2.19|2.14|2.02|2.08
120|124-13-0|N/A|1.34|1.58|1.46
121|124-17-4|1.50|1.44|1.15|1.30
122|124-18-5|N/A|1.34|1.23|1.29
123|124-19-6|N/A|1.37|1.28|1.33
124|124-22-1|2.26|2.33|2.34|2.33
125|124-25-4|N/A|1.03|1.41|1.22
126|124-28-7|N/A|2.23|1.86|2.04
127|124-30-1|2.05|2.04|1.78|1.91
128|124-40-3|1.81|1.69|1.95|1.82
129|124-41-4|0.76|N/A|2.32|N/A
130|124-48-1|2.75|2.44|2.74|2.59
131|124-63-0|3.36|2.82|2.71|2.76
132|124-64-1|N/A|N/A|1.05|N/A
133|124-68-5|1.49|1.57|2.52|2.05
134|124-76-5|1.47|1.71|1.73|1.72
135|1241-94-7|N/A|1.62|2.07|1.84
136|1242-28-0|N/A|2.73|2.63|2.68
137|12427-38-2|N/A|N/A|N/A|N/A
138|124391-91-9|N/A|1.85|1.90|1.88
139|1244-76-4|2.65|2.62|2.57|2.59
140|124428-11-1|2.45|2.64|2.48|2.56
141|124495-18-7|N/A|2.77|2.21|2.49
142|1248-42-6|N/A|2.55|1.92|2.24
143|124824-14-2|N/A|3.05|2.51|2.78
144|1249-84-9|N/A|2.99|2.37|2.68
145|125-12-2|1.34|1.76|1.99|1.87
146|125-13-3|3.55|2.98|2.02|2.50
147|125-29-1|N/A|2.80|2.79|2.79
148|125-33-7|2.16|2.19|2.29|2.24
149|125-51-9|N/A|1.86|2.81|2.34
150|125-52-0|N/A|3.28|3.43|3.35
151|125-64-4|2.33|1.93|1.84|1.89
152|125-68-8|3.37|3.35|2.82|3.08
153|125-69-9|3.37|3.35|2.82|3.08
154|125-71-3|3.37|3.35|2.82|3.08
155|125-99-5|N/A|2.02|2.62|2.32
156|125055-50-7|N/A|2.29|2.10|2.19
157|125055-51-8|N/A|2.14|2.10|2.12
158|125055-52-9|N/A|2.19|2.10|2.14
159|125055-53-0|N/A|2.11|2.02|2.07
160|125055-54-1|N/A|2.48|2.11|2.30
161|125055-55-2|N/A|2.08|2.02|2.05
162|125055-56-3|N/A|2.30|2.02|2.16
163|125055-57-4|N/A|2.05|2.02|2.03
164|125055-58-5|N/A|2.03|2.02|2.03
165|125055-59-6|N/A|2.01|2.02|2.02
166|125055-60-9|N/A|2.31|2.02|2.17
167|125055-61-0|N/A|2.22|2.10|2.16
168|125055-62-1|N/A|2.03|2.02|2.03
169|125055-63-2|N/A|2.00|2.02|2.01
170|125055-64-3|N/A|2.46|3.21|2.83
171|125055-65-4|N/A|2.72|2.02|2.37
172|125055-66-5|N/A|2.28|2.15|2.21
173|125055-67-6|N/A|2.62|2.26|2.44
174|125055-68-7|N/A|2.05|2.10|2.08
175|125055-69-8|N/A|2.11|2.10|2.10
176|125055-70-1|N/A|2.11|2.11|2.11
177|125055-71-2|N/A|2.11|2.10|2.11
178|125055-72-3|N/A|2.24|2.12|2.18
179|125055-73-4|N/A|2.06|2.02|2.04
180|125055-74-5|N/A|2.22|3.03|2.63
181|125055-75-6|N/A|2.16|2.11|2.14
182|125055-76-7|N/A|2.14|2.10|2.12
183|125055-77-8|N/A|2.14|2.10|2.12
184|125055-78-9|N/A|2.03|2.02|2.03
185|125055-79-0|N/A|2.17|2.02|2.10
186|125055-80-3|N/A|2.02|2.02|2.02
187|125055-81-4|N/A|2.01|2.02|2.02
188|125401-75-4|N/A|2.14|2.52|2.33
189|125401-92-5|N/A|2.14|2.52|2.33
190|125971-95-1|N/A|N/A|3.04|N/A
191|126-06-7|2.70|2.67|2.52|2.59
192|126-07-8|N/A|N/A|3.29|N/A
193|126-11-4|1.90|1.90|1.78|1.84
194|126-12-5|N/A|3.12|3.51|3.32
195|126-13-6|N/A|2.67|2.21|2.44
196|126-14-7|N/A|1.96|1.78|1.87
197|126-15-8|1.91|2.07|N/A|N/A
198|126-22-7|2.47|2.48|2.81|2.65
199|126-27-2|2.67|3.25|3.78|3.52
200|126-30-7|N/A|1.17|1.05|1.11
201|126-33-0|1.79|1.87|1.88|1.87
202|126-52-3|2.70|2.67|2.61|2.64
203|126-57-8|N/A|1.09|1.47|1.28
204|126-58-9|N/A|2.49|1.32|1.90
205|126-61-4|3.22|3.07|2.76|2.92
206|126-64-7|N/A|1.84|2.26|2.05
207|126-71-6|N/A|1.86|1.84|1.85
208|126-72-7|2.94|2.87|2.75|2.81
209|126-73-8|1.95|1.74|1.90|1.82
210|126-75-0|5.24|4.49|4.74|4.61
211|126-92-1|1.71|2.17|2.01|2.09
212|126-97-6|2.91|2.91|2.41|2.66
213|126-98-7|2.75|2.50|3.18|2.84
214|126-99-8|2.29|2.44|2.12|2.28
215|126055-15-0|N/A|2.47|1.74|2.11
216|12627-38-2|N/A|2.33|2.27|2.30
217|1262985-23-8|N/A|N/A|3.14|N/A
218|1262985-24-9|N/A|N/A|3.14|N/A
219|1263-89-4|1.45|1.82|1.61|1.72
220|1264-72-8|3.10|N/A|3.53|N/A
221|12650-69-0|2.00|1.85|1.85|1.85
222|12663-46-6|5.06|2.42|2.06|2.24
223|126801-58-9|N/A|2.15|2.96|2.55
224|126833-17-8|N/A|2.25|2.52|2.39
225|126990-35-0|N/A|2.07|1.23|1.65
226|127-00-4|N/A|2.57|2.36|2.46
227|127-06-0|N/A|N/A|N/A|N/A
228|127-07-1|1.12|1.24|2.42|1.83
229|127-08-2|1.26|1.37|1.11|1.24
230|127-09-3|1.26|1.37|1.11|1.24
231|127-18-4|1.80|1.93|2.27|2.10
232|127-19-5|1.31|2.14|1.58|1.86
233|127-20-8|N/A|2.10|2.94|2.52
234|127-21-9|3.51|3.04|1.50|2.27
235|127-25-3|N/A|2.88|1.75|2.31
236|127-33-3|N/A|2.35|2.64|2.50
237|127-35-5|3.55|3.48|2.58|3.03
238|127-39-9|N/A|2.20|1.94|2.07
239|127-43-5|N/A|1.87|1.56|1.71
240|127-48-0|1.82|1.96|2.23|2.10
241|127-52-6|N/A|N/A|1.80|N/A
242|127-57-1|1.20|1.58|1.90|1.74
243|127-59-3|2.78|2.53|2.24|2.39
244|127-63-9|N/A|2.03|2.10|2.07
245|127-65-1|N/A|N/A|1.83|N/A
246|127-68-4|N/A|2.10|1.63|1.86
247|127-69-5|1.43|1.71|1.45|1.58
248|127-90-2|2.02|2.04|1.89|1.97
249|127-91-3|1.46|1.40|1.62|1.51
250|12712-28-6|2.13|1.83|2.43|2.13