Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
51|C50_1540909238599|N/A|N/A|N/A|N/A
232|143-66-8|N/A|N/A|N/A|N/A
242|143418-49-9|N/A|N/A|N/A|N/A
1|13641-96-8|N/A|N/A|2.21|N/A
2|13647-35-3|N/A|N/A|3.91|N/A
3|13654-09-6|N/A|4.14|4.57|4.36
4|13665-88-8|2.15|2.44|2.24|2.34
5|13674-84-5|2.34|2.81|2.99|2.90
6|13674-87-8|2.37|2.17|2.52|2.34
7|13676-54-5|N/A|2.88|2.51|2.70
8|13676-91-0|N/A|2.36|2.26|2.31
9|13684-56-5|1.50|1.94|2.71|2.32
10|13684-63-4|1.88|2.03|2.58|2.31
11|13687-28-0|N/A|3.32|2.78|3.05
12|137-03-1|N/A|1.43|1.72|1.58
13|137-05-3|1.84|2.01|2.60|2.30
14|137-09-7|N/A|2.49|2.90|2.69
15|137-16-6|N/A|1.94|1.79|1.87
16|137-17-7|N/A|1.75|2.28|2.02
17|137-20-2|N/A|N/A|1.79|N/A
18|137-26-8|2.63|2.56|2.28|2.42
19|137-32-6|N/A|1.76|1.83|1.80
20|137-42-8|N/A|2.51|N/A|N/A
21|137-58-6|2.87|2.21|2.05|2.13
22|137-66-6|N/A|1.90|1.94|1.92
23|13706-86-0|N/A|1.45|1.61|1.53
24|13710-19-5|3.07|2.62|2.53|2.58
25|13730-09-1|1.64|1.62|1.60|1.61
26|13730-98-8|2.34|2.43|2.69|2.56
27|13738-63-1|2.02|2.54|1.85|2.20
28|13749-61-6|N/A|2.60|2.58|2.59
29|13749-94-5|N/A|N/A|N/A|N/A
30|13750-62-4|2.24|2.64|2.21|2.43
31|13764-35-7|2.27|2.50|2.82|2.66
32|13764-49-3|N/A|3.57|2.79|3.18
33|137658-79-8|N/A|2.41|3.82|3.11
34|137862-53-4|N/A|N/A|2.48|N/A
35|137863-20-8|N/A|N/A|2.48|N/A
36|13792-20-6|2.52|2.51|3.13|2.82
37|13792-21-7|3.22|3.57|2.33|2.95
38|13792-24-0|2.57|2.57|3.47|3.02
39|137927-72-1|2.80|2.75|2.85|2.80
40|137927-73-2|3.10|2.96|2.75|2.86
41|137927-74-3|2.87|2.91|2.83|2.87
42|137927-75-4|2.59|2.70|2.92|2.81
43|137927-76-5|N/A|N/A|2.77|N/A
44|137927-77-6|N/A|N/A|2.80|N/A
45|137927-78-7|N/A|N/A|2.64|N/A
46|137927-79-8|N/A|N/A|2.66|N/A
47|138-14-7|N/A|N/A|1.70|N/A
48|138-22-7|N/A|1.34|1.74|1.54
49|138-59-0|N/A|1.57|0.93|1.25
50|138-86-3|1.41|1.41|1.48|1.45
52|138113-08-3|N/A|2.39|2.07|2.23
53|138117-50-7|N/A|2.49|2.53|2.51
54|13816-33-6|1.57|1.57|2.62|2.09
55|13826-35-2|2.13|2.12|2.05|2.09
56|138261-41-3|2.79|2.76|3.06|2.91
57|13838-16-9|1.35|1.96|1.61|1.78
58|138401-24-8|N/A|N/A|3.13|N/A
59|138495-42-8|N/A|2.19|1.37|1.78
60|13860-69-0|2.51|2.52|2.41|2.46
61|13863-31-5|N/A|N/A|1.89|N/A
62|13877-99-1|2.38|2.43|3.35|2.89
63|138786-67-1|N/A|N/A|2.62|N/A
64|13884-43-0|1.50|1.49|1.65|1.57
65|13889-92-4|2.09|N/A|2.22|N/A
66|139-05-9|1.17|1.58|2.35|1.96
67|139-07-1|N/A|2.49|2.82|2.65
68|139-08-2|N/A|2.46|2.82|2.64
69|139-13-9|2.24|2.23|1.98|2.10
70|139-33-3|N/A|2.46|2.18|2.32
71|139-40-2|1.78|2.29|2.10|2.20
72|139-45-7|1.61|1.60|1.83|1.71
73|139-60-6|2.14|2.05|2.74|2.39
74|139-65-1|2.38|2.39|2.21|2.30
75|139-70-8|N/A|1.78|2.06|1.92
76|139-87-7|1.47|1.64|1.67|1.65
77|139-88-8|N/A|2.30|2.12|2.21
78|139-89-9|N/A|1.89|2.18|2.03
79|139-94-6|2.00|2.14|2.31|2.23
80|139001-49-3|N/A|N/A|1.77|N/A
81|13908-93-5|4.07|4.12|3.65|3.89
82|139087-70-0|4.52|4.44|2.29|3.37
83|13909-13-2|3.47|2.70|2.94|2.82
84|139147-73-2|N/A|2.00|2.24|2.12
85|13915-60-1|2.31|2.07|N/A|N/A
86|1392325-86-8|N/A|2.67|2.47|2.57
87|13925-07-0|2.48|2.23|2.17|2.20
88|13930-31-9|2.67|3.25|3.78|3.52
89|13936-01-1|3.24|2.76|2.12|2.44
90|13940-94-8|N/A|1.91|1.86|1.89
91|13945-53-4|2.84|2.83|2.20|2.51
92|139481-59-7|N/A|N/A|2.00|N/A
93|13952-84-6|2.68|2.40|2.03|2.21
94|1397-89-3|N/A|2.16|2.27|2.21
95|13980-00-2|N/A|N/A|2.60|N/A
96|13980-04-6|3.04|3.04|2.84|2.94
97|13993-65-2|2.74|3.18|2.87|3.02
98|140-01-2|N/A|0.98|2.28|1.63
99|140-08-9|3.43|2.41|2.32|2.37
100|140-11-4|1.78|1.75|1.77|1.76
101|140-26-1|1.52|1.68|1.69|1.68
102|140-27-2|1.64|1.74|1.86|1.80
103|140-29-4|2.64|2.40|1.72|2.06
104|140-31-8|1.79|2.59|1.47|2.03
105|140-39-6|1.90|1.92|1.78|1.85
106|140-40-9|N/A|2.28|2.39|2.33
107|140-49-8|1.99|2.00|2.32|2.16
108|140-53-4|3.48|1.69|2.29|1.99
109|140-56-7|N/A|1.73|2.06|1.89
110|140-57-8|1.93|2.05|2.28|2.16
111|140-66-9|1.65|2.04|2.27|2.15
112|140-67-0|2.08|2.22|2.07|2.14
113|140-72-7|N/A|2.12|3.03|2.58
114|140-76-1|1.99|1.94|2.35|2.15
115|140-79-4|2.96|2.98|3.31|3.15
116|140-88-5|2.10|2.10|2.76|2.43
117|140-89-6|N/A|N/A|2.65|N/A
118|140-90-9|N/A|N/A|2.65|N/A
119|140-92-1|N/A|N/A|2.98|N/A
120|140-93-2|N/A|N/A|2.98|N/A
121|14007-45-5|N/A|1.55|1.60|1.58
122|14008-44-7|2.66|2.75|2.87|2.81
123|14008-48-1|1.72|2.49|3.13|2.81
124|14008-79-8|N/A|2.73|2.89|2.81
125|1401-69-0|N/A|N/A|2.02|N/A
126|14026-03-0|2.33|2.38|2.12|2.25
127|14028-44-5|3.00|3.04|2.95|3.00
128|14047-09-7|1.81|2.06|1.81|1.93
129|74610-55-2|N/A|N/A|2.02|N/A
130|1405-92-1|N/A|2.14|1.46|1.80
131|14052-72-3|N/A|N/A|2.77|N/A
132|14052-74-5|N/A|N/A|2.41|N/A
133|14052-77-8|N/A|N/A|2.46|N/A
134|14052-79-0|N/A|N/A|3.50|N/A
135|14052-80-3|N/A|N/A|2.99|N/A
136|14062-23-8|2.79|2.57|3.36|2.96
137|14064-10-9|N/A|2.27|2.21|2.24
138|140695-21-2|N/A|N/A|2.50|N/A
139|14086-35-2|3.99|4.09|4.98|4.54
140|141-00-4|1.72|1.53|1.63|1.58
141|141-01-5|2.21|2.06|1.88|1.97
142|141-02-6|1.07|1.41|1.60|1.50
143|141-03-7|1.46|1.38|1.70|1.54
144|141-05-9|1.73|1.87|1.87|1.87
145|141-10-6|N/A|1.59|1.46|1.52
146|141-11-7|N/A|1.58|1.80|1.69
147|141-12-8|1.49|1.62|1.45|1.54
148|141-14-0|N/A|1.50|1.43|1.46
149|141-17-3|1.86|1.93|1.82|1.88
150|141-18-4|N/A|2.08|1.97|2.03
151|141-27-5|2.48|1.72|1.70|1.71
152|141-28-6|N/A|1.55|1.54|1.55
153|141-30-0|N/A|N/A|2.77|N/A
154|141-32-2|2.15|1.87|2.06|1.97
155|141-43-5|1.55|1.35|1.50|1.43
156|141-57-1|N/A|1.83|1.84|1.83
157|141-59-3|N/A|1.34|1.38|1.36
158|141-66-2|4.26|4.45|4.60|4.52
159|141-78-6|1.20|1.18|1.23|1.21
160|141-79-7|1.94|1.73|1.67|1.70
161|141-82-2|1.90|1.66|2.54|2.10
162|141-84-4|2.62|N/A|3.23|N/A
163|141-91-3|1.61|1.65|1.68|1.66
164|141-94-6|N/A|2.58|2.52|2.55
165|141-97-9|1.51|1.38|1.04|1.21
166|141-98-0|N/A|N/A|N/A|N/A
167|141112-29-0|N/A|2.12|3.14|2.63
168|141396-28-3|N/A|N/A|2.13|N/A
169|14143-09-0|4.60|4.76|4.77|4.77
170|14150-71-1|3.27|3.72|3.15|3.43
171|141517-21-7|N/A|3.47|2.20|2.84
172|141573-96-8|N/A|N/A|2.07|N/A
173|141645-16-1|N/A|2.11|2.60|2.35
174|14168-01-5|1.88|2.27|2.70|2.48
175|141773-73-1|N/A|1.84|1.93|1.89
176|141776-32-1|N/A|N/A|2.52|N/A
177|14187-32-7|2.14|2.58|3.34|2.96
178|14192-26-8|N/A|2.06|1.91|1.98
179|142-04-1|2.57|2.49|2.30|2.40
180|142-16-5|1.39|1.41|1.60|1.50
181|142-18-7|0.79|1.04|1.74|1.39
182|142-19-8|2.53|2.19|1.84|2.02
183|142-22-3|2.81|2.25|2.17|2.21
184|142-26-7|0.58|2.00|1.21|1.61
185|142-30-3|N/A|2.20|2.42|2.31
186|142-31-4|N/A|2.35|2.05|2.20
187|142-47-2|N/A|1.53|1.80|1.67
188|142-55-2|N/A|1.05|1.20|1.13
189|142-59-6|N/A|N/A|N/A|N/A
190|142-62-1|1.79|1.63|1.76|1.70
191|142-64-3|1.66|1.82|1.60|1.71
192|142-83-6|2.51|1.97|1.87|1.92
193|142-84-7|2.53|2.47|2.74|2.61
194|142-87-0|N/A|2.12|2.36|2.24
195|142-90-5|N/A|1.04|1.33|1.19
196|142-91-6|N/A|1.47|1.30|1.38
197|142-92-7|0.60|1.75|1.45|1.60
198|142-96-1|1.25|1.54|2.63|2.08
199|1420-04-8|2.12|2.35|2.52|2.43
200|1420-06-0|3.60|2.99|2.55|2.77
201|1420-07-1|3.97|3.90|3.37|3.64
202|14205-39-1|N/A|2.12|N/A|N/A
203|1421-14-3|N/A|1.97|2.72|2.34
204|1421-49-4|2.25|2.02|2.21|2.11
205|14214-32-5|2.46|2.31|1.94|2.13
206|14216-25-2|1.37|1.33|1.29|1.31
207|1422-26-0|1.78|1.78|1.33|1.56
208|14222-60-7|2.13|2.23|2.65|2.44
209|1424-48-2|2.16|2.13|2.68|2.40
210|142459-58-3|N/A|1.94|2.86|2.40
211|142469-14-5|N/A|N/A|2.58|N/A
212|14255-87-9|N/A|2.02|2.05|2.03
213|14255-88-0|3.19|3.09|2.79|2.94
214|14260-40-3|2.42|2.67|3.79|3.23
215|142646-10-4|N/A|N/A|2.85|N/A
216|14270-40-7|1.43|1.50|1.65|1.57
217|142770-42-1|N/A|2.86|2.85|2.86
218|142891-20-1|N/A|2.29|2.39|2.34
219|14293-44-8|2.33|2.28|2.15|2.21
220|143-07-7|1.22|1.31|1.44|1.37
221|143-08-8|1.61|1.51|1.59|1.55
222|143-13-5|N/A|1.81|1.45|1.63
223|143-15-7|N/A|1.60|1.65|1.63
224|143-16-8|2.69|2.42|1.61|2.02
225|143-18-0|1.05|1.38|1.43|1.41
226|143-22-6|1.59|1.57|1.61|1.59
227|143-23-7|2.68|2.62|2.13|2.37
228|143-24-8|1.64|1.68|1.62|1.65
229|143-29-3|2.29|2.22|1.92|2.07
230|143-33-9|N/A|N/A|2.86|N/A
231|143-50-0|3.73|3.36|3.46|3.41
233|143-71-5|N/A|2.80|2.79|2.79
234|143-81-7|N/A|2.81|3.42|3.12
235|143-98-6|3.23|3.47|2.97|3.22
236|1432-14-0|2.52|2.43|2.56|2.49
237|143201-11-0|N/A|3.69|3.80|3.74
238|14334-41-9|N/A|2.92|3.14|3.03
239|143343-83-3|2.41|2.41|2.89|2.65
240|14338-82-0|N/A|1.91|1.55|1.73
241|143390-89-0|N/A|2.18|1.98|2.08
243|1435-71-8|N/A|1.99|1.85|1.92
244|14352-61-5|N/A|1.93|1.50|1.71
245|14368-24-2|3.37|3.29|3.77|3.53
246|1438-16-0|4.83|4.42|2.24|3.33
247|144-02-5|N/A|1.69|2.11|1.90
248|144-12-7|N/A|2.78|2.81|2.80
249|144-15-0|N/A|1.32|1.24|1.28