Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
177|12069-32-8|N/A|N/A|N/A|N/A
192|121-43-7|N/A|N/A|N/A|N/A
244|122-56-5|N/A|N/A|N/A|N/A
1|115-99-1|N/A|N/A|1.41|N/A
2|1154-59-2|3.16|2.88|2.18|2.53
3|1156-19-0|N/A|2.31|1.98|2.15
4|115895-09-5|N/A|1.91|1.02|1.46
5|1158978-65-4|N/A|2.22|2.07|2.14
6|115960-14-0|N/A|2.59|2.28|2.44
7|115964-29-9|N/A|2.41|2.29|2.35
8|116-01-8|3.29|2.68|2.62|2.65
9|116-02-9|1.64|1.69|1.77|1.73
10|116-06-3|5.58|5.08|4.18|4.63
11|116-09-6|1.53|1.48|1.13|1.31
12|116-16-5|3.04|2.65|2.77|2.71
13|116-17-6|3.10|2.91|2.31|2.61
14|116-29-0|2.80|2.50|2.31|2.40
15|116-52-9|1.74|1.72|1.96|1.84
16|116-66-5|N/A|3.00|3.47|3.24
17|116-75-6|N/A|2.29|2.30|2.30
18|1160-36-7|2.14|2.12|3.11|2.62
19|1162-65-8|4.81|4.80|3.59|4.19
20|116255-48-2|3.01|N/A|2.58|N/A
21|116287-13-9|N/A|1.76|3.07|2.42
22|116288-88-1|2.96|2.90|2.98|2.94
23|1163-36-6|N/A|2.53|2.05|2.29
24|116337-58-7|N/A|3.02|1.92|2.47
25|116337-60-1|N/A|2.34|2.14|2.24
26|116337-61-2|N/A|2.48|2.09|2.29
27|116337-62-3|N/A|2.22|2.52|2.37
28|116337-63-4|N/A|3.26|2.17|2.72
29|116337-65-6|N/A|2.44|2.14|2.29
30|116337-66-7|N/A|2.60|2.09|2.35
31|116337-68-9|N/A|2.30|2.52|2.41
32|116337-71-4|N/A|2.24|2.08|2.16
33|116337-72-5|N/A|1.96|3.47|2.72
34|116337-73-6|N/A|2.19|2.95|2.57
35|116337-75-8|N/A|2.15|3.66|2.91
36|1165-48-6|3.91|3.69|3.21|3.45
37|1166-52-5|1.83|1.91|1.51|1.71
38|116666-63-8|N/A|N/A|3.12|N/A
39|116763-36-1|2.21|2.28|3.31|2.79
40|116970-50-4|N/A|1.63|1.75|1.69
41|117-08-8|N/A|2.00|1.75|1.87
42|117-14-6|2.19|2.21|1.90|2.06
43|117-18-0|1.54|2.35|3.17|2.76
44|117-26-0|3.03|2.71|2.13|2.42
45|117-27-1|2.62|2.78|2.26|2.52
46|117-34-0|1.58|1.73|1.81|1.77
47|117-39-5|N/A|N/A|2.52|N/A
48|117-52-2|N/A|N/A|3.54|N/A
49|117-55-5|0.73|0.87|1.64|1.25
50|117-62-4|1.75|1.81|1.05|1.43
51|117-79-3|N/A|1.76|1.93|1.84
52|117-80-6|3.15|2.61|2.70|2.66
53|117-81-7|1.11|1.16|1.03|1.10
54|117-82-8|N/A|1.82|1.63|1.73
55|117-83-9|1.64|1.68|1.47|1.58
56|117-84-0|0.92|1.21|1.02|1.12
57|1172-18-5|2.60|2.18|2.30|2.24
58|1173-88-2|N/A|2.21|1.95|2.08
59|117337-19-6|N/A|N/A|2.05|N/A
60|117378-04-8|N/A|2.47|2.36|2.41
61|117428-22-5|N/A|N/A|2.73|N/A
62|1174627-68-9|N/A|1.92|1.57|1.75
63|117467-28-4|N/A|N/A|3.11|N/A
64|117568-24-8|2.91|2.97|2.82|2.90
65|117570-93-1|N/A|1.80|2.34|2.07
66|1176-08-5|2.26|2.56|2.69|2.62
67|117617-70-6|1.49|3.03|2.02|2.53
68|117666-91-8|2.42|2.39|N/A|N/A
69|117666-92-9|2.26|2.54|N/A|N/A
70|117718-60-2|N/A|2.78|2.30|2.54
71|117774-38-6|N/A|1.92|1.95|1.94
72|1178-29-6|N/A|3.20|3.19|3.20
73|1178-99-0|N/A|2.61|2.41|2.51
74|117827-06-2|N/A|2.07|2.26|2.17
75|118-03-6|1.47|1.45|1.78|1.62
76|118-28-5|1.35|1.31|1.57|1.44
77|118-33-2|2.18|2.06|1.30|1.68
78|118-52-5|2.56|2.67|2.56|2.61
79|118-55-8|1.85|2.14|2.23|2.19
80|118-56-9|N/A|1.92|1.23|1.57
81|118-58-1|2.01|2.00|2.24|2.12
82|118-60-5|N/A|1.80|1.43|1.61
83|118-61-6|2.10|1.89|1.98|1.93
84|118-68-3|N/A|2.43|2.61|2.52
85|118-71-8|N/A|2.03|1.68|1.85
86|118-74-1|1.46|2.17|2.26|2.21
87|118-75-2|1.79|2.17|2.63|2.40
88|118-79-6|2.22|2.69|3.30|3.00
89|118-82-1|N/A|1.65|1.83|1.74
90|118-83-2|N/A|2.29|2.06|2.18
91|118-92-3|1.40|1.42|1.76|1.59
92|118-95-6|3.56|2.90|3.48|3.19
93|118-96-7|2.57|2.80|3.28|3.04
94|118134-30-8|N/A|2.32|2.02|2.17
95|118288-08-7|2.54|1.95|2.26|2.11
96|118314-35-5|N/A|N/A|2.51|N/A
97|1184-64-1|N/A|N/A|1.57|N/A
98|118472-63-2|N/A|2.82|3.26|3.04
99|1185-55-3|1.06|1.02|1.74|1.38
100|118562-73-5|N/A|1.40|1.59|1.50
101|1186-09-0|3.87|3.77|3.88|3.83
102|1187-59-3|2.25|2.07|1.75|1.91
103|1187-74-2|N/A|1.79|1.71|1.75
104|1188-37-0|N/A|1.73|1.88|1.80
105|119-06-2|N/A|1.37|1.02|1.19
106|119-07-3|0.98|1.19|1.06|1.12
107|119-12-0|2.90|2.93|2.84|2.88
108|119-15-3|1.25|2.33|3.47|2.90
109|119-17-5|N/A|2.35|1.66|2.01
110|119-32-4|1.35|1.83|2.20|2.02
111|119-33-5|1.66|1.85|2.20|2.03
112|119-34-6|2.02|2.11|2.14|2.13
113|119-36-8|2.23|1.85|1.78|1.81
114|119-38-0|4.29|4.09|3.62|3.85
115|119-39-1|N/A|N/A|2.59|N/A
116|119-41-5|N/A|3.57|3.07|3.32
117|119-48-2|3.17|3.10|2.64|2.87
118|119-51-7|N/A|N/A|N/A|N/A
119|119-53-9|1.33|1.53|2.09|1.81
120|119-61-9|N/A|1.46|1.70|1.58
121|119-64-2|1.92|1.48|1.48|1.48
122|119-65-3|2.56|2.24|2.31|2.27
123|119-67-5|1.30|1.32|2.06|1.69
124|119-72-2|1.45|1.49|1.73|1.61
125|119-79-9|1.20|1.29|1.58|1.43
126|119-80-2|N/A|N/A|1.58|N/A
127|119-84-6|2.01|N/A|2.15|N/A
128|119-90-4|2.10|2.12|2.40|2.26
129|1190-16-5|2.45|2.16|1.97|2.07
130|1191-16-8|1.65|1.48|1.27|1.38
131|119168-77-3|2.75|2.68|2.01|2.35
132|1193-21-1|N/A|1.76|3.08|2.42
133|1193-24-4|N/A|2.44|1.76|2.10
134|1193-81-3|1.79|1.72|1.44|1.58
135|1194-65-6|1.80|1.81|2.26|2.04
136|119446-68-3|2.45|2.44|2.75|2.59
137|119462-56-5|N/A|2.12|2.30|2.21
138|119615-63-3|N/A|N/A|2.35|N/A
139|1197-21-3|N/A|1.72|2.76|2.24
140|119851-28-4|N/A|2.72|2.15|2.43
141|120-07-0|2.27|1.87|1.89|1.88
142|120-08-1|2.85|2.62|1.75|2.18
143|120-11-6|1.72|2.03|2.38|2.21
144|120-14-9|1.92|1.92|1.99|1.95
145|120-18-3|1.67|1.67|1.45|1.56
146|120-21-8|1.44|1.43|1.93|1.68
147|120-23-0|2.53|2.38|2.38|2.38
148|120-32-1|2.11|2.04|1.91|1.98
149|120-34-3|N/A|1.86|2.27|2.06
150|120-35-4|N/A|2.47|2.55|2.51
151|120-36-5|2.83|2.75|2.61|2.68
152|120-40-1|2.03|1.82|1.27|1.55
153|120-45-6|1.53|1.65|1.77|1.71
154|120-46-7|N/A|2.77|2.08|2.43
155|120-47-8|N/A|1.52|1.80|1.66
156|120-50-3|1.50|1.54|1.84|1.69
157|120-51-4|2.05|1.90|1.72|1.81
158|120-55-8|2.05|1.76|1.41|1.58
159|120-57-0|1.75|1.72|1.88|1.80
160|120-58-1|2.08|2.11|1.85|1.98
161|120-61-6|N/A|1.91|1.67|1.79
162|120-62-7|2.21|2.03|2.46|2.24
163|120-71-8|1.98|1.97|2.36|2.17
164|120-72-9|2.07|N/A|2.06|N/A
165|120-78-5|N/A|N/A|2.15|N/A
166|120-80-9|2.63|2.61|2.88|2.74
167|120-82-1|2.38|2.34|2.17|2.26
168|120-83-2|3.54|2.39|2.42|2.41
169|120-92-3|N/A|1.32|1.61|1.47
170|120-95-6|2.85|2.42|2.25|2.34
171|120-97-8|1.48|2.11|2.26|2.18
172|120068-36-2|3.39|3.33|3.24|3.28
173|120068-37-3|N/A|N/A|2.79|N/A
174|120116-88-3|N/A|N/A|2.67|N/A
175|120162-55-2|N/A|N/A|2.32|N/A
176|1203-24-3|2.60|2.91|2.93|2.92
178|120923-37-7|N/A|N/A|2.11|N/A
179|120928-09-8|3.35|3.04|2.47|2.76
180|121-00-6|1.79|1.97|2.14|2.06
181|121-02-8|1.50|1.54|1.55|1.55
182|121-03-9|1.77|1.81|1.82|1.81
183|121-06-2|N/A|N/A|2.07|N/A
184|121-14-2|2.83|2.66|2.75|2.71
185|121-17-5|2.32|2.32|2.05|2.19
186|121-20-0|N/A|3.25|2.91|3.08
187|121-21-1|3.10|3.03|2.83|2.93
188|121-29-9|3.27|3.28|2.77|3.03
189|121-32-4|2.02|2.04|1.95|2.00
190|121-33-5|1.98|1.90|1.89|1.90
191|121-39-1|1.92|1.91|1.76|1.83
193|121-44-8|2.34|2.30|1.67|1.99
194|121-45-9|1.89|1.87|2.63|2.25
195|121-54-0|N/A|2.58|2.77|2.67
196|121-57-3|1.15|1.53|1.68|1.61
197|121-60-8|N/A|2.25|1.63|1.94
198|121-69-7|2.10|2.32|2.06|2.19
199|121-73-3|2.57|2.61|2.53|2.57
200|121-75-5|3.06|3.39|2.57|2.98
201|121-79-9|2.00|2.12|2.04|2.08
202|121-81-3|2.23|2.28|2.76|2.52
203|121-82-4|3.35|N/A|2.12|N/A
204|121-87-9|1.43|1.64|2.26|1.95
205|121-88-0|N/A|2.05|2.16|2.11
206|121-89-1|1.71|1.72|2.65|2.19
207|121-91-5|1.20|1.38|2.21|1.79
208|121-98-2|N/A|1.91|1.93|1.92
209|1210-05-5|1.87|1.98|2.19|2.08
210|1212-29-9|N/A|2.58|2.60|2.59
211|12122-67-7|N/A|N/A|N/A|N/A
212|1214-39-7|2.02|1.89|2.04|1.97
213|1215-83-4|2.50|2.57|3.09|2.83
214|121518-45-4|1.93|1.93|3.05|2.49
215|121552-61-2|N/A|2.20|2.42|2.31
216|121625-71-6|N/A|2.06|4.00|3.03
217|121625-72-7|N/A|1.95|3.57|2.76
218|121771-84-4|N/A|2.40|3.05|2.73
219|121776-33-8|N/A|N/A|2.63|N/A
220|1218-34-4|1.22|1.42|2.74|2.08
221|1218-35-5|N/A|2.90|3.97|3.43
222|121808-62-6|N/A|3.18|N/A|N/A
223|122-00-9|1.98|1.92|1.71|1.82
224|122-01-0|N/A|2.07|1.76|1.92
225|122-03-2|2.03|2.06|1.96|2.01
226|122-04-3|1.52|1.66|1.85|1.75
227|122-09-8|N/A|1.72|2.76|2.24
228|122-10-1|3.96|4.23|4.72|4.47
229|122-14-5|3.04|3.38|4.52|3.95
230|122-15-6|3.25|2.55|2.07|2.31
231|122-19-0|N/A|2.37|3.14|2.76
232|122-20-3|1.61|1.61|1.40|1.50
233|122-31-6|2.14|2.08|1.85|1.97
234|122-32-7|N/A|N/A|1.46|N/A
235|122-34-9|2.32|2.23|2.18|2.21
236|122-37-2|1.75|1.77|1.93|1.85
237|122-39-4|2.18|1.86|2.11|1.99
238|122-40-7|1.73|1.72|1.75|1.73
239|122-42-9|2.25|2.35|2.22|2.28
240|122-43-0|N/A|1.68|1.68|1.68
241|122-48-5|1.88|2.01|2.01|2.01
242|122-51-0|1.32|1.63|1.61|1.62
243|122-52-1|1.96|2.61|2.30|2.46
245|122-57-6|1.86|1.86|1.80|1.83
246|122-59-8|2.01|1.92|1.91|1.92
247|122-60-1|1.59|1.75|2.01|1.88
248|122-62-3|1.71|1.52|1.44|1.48
249|122-63-4|1.70|1.64|1.82|1.73
250|122-68-9|N/A|1.78|1.71|1.75