Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
1|144-39-8|N/A|1.42|1.60|1.51
2|144-41-2|3.18|3.33|3.25|3.29
3|144-49-0|4.22|4.24|3.28|3.76
4|144-55-8|N/A|N/A|1.57|N/A
5|144-62-7|1.08|1.25|2.36|1.80
6|144-82-1|1.89|1.94|2.26|2.10
7|144-83-2|1.20|1.58|1.90|1.74
8|14417-88-0|N/A|1.77|1.62|1.69
9|14419-01-3|2.49|2.39|3.21|2.80
10|14433-76-2|N/A|1.77|1.54|1.66
11|14437-17-3|2.34|2.72|2.40|2.56
12|14437-41-3|N/A|4.06|3.16|3.61
13|1445-23-4|2.24|2.03|2.00|2.01
14|1445-75-6|2.34|2.91|3.43|3.17
15|144598-75-4|3.82|3.60|3.14|3.37
16|14465-96-4|3.39|3.18|3.86|3.52
17|144651-06-9|N/A|N/A|1.72|N/A
18|144702-27-2|N/A|1.62|2.43|2.02
19|144740-53-4|N/A|N/A|2.44|N/A
20|14489-75-9|N/A|2.35|1.94|2.14
21|14491-59-9|1.78|2.18|2.12|2.15
22|145-39-1|N/A|3.66|3.57|3.61
23|145-41-5|2.00|1.89|2.74|2.32
24|145-73-3|3.69|2.78|1.98|2.38
25|1450-14-2|N/A|2.30|2.26|2.28
26|145022-45-3|N/A|2.17|2.45|2.31
27|14504-15-5|1.72|1.95|3.01|2.48
28|145040-37-5|N/A|N/A|2.30|N/A
29|14520-53-7|2.36|2.12|2.11|2.11
30|1453-58-3|2.06|2.09|2.17|2.13
31|1455-42-1|N/A|1.77|2.62|2.20
32|145650-60-8|N/A|N/A|1.98|N/A
33|145701-23-1|N/A|N/A|2.46|N/A
34|145783-14-8|N/A|2.93|N/A|N/A
35|1458-18-0|N/A|3.23|1.81|2.52
36|1459-93-4|N/A|1.70|1.64|1.67
37|146-04-3|2.94|2.58|N/A|N/A
38|146-22-5|2.53|2.59|2.51|2.55
39|146-54-3|3.28|3.52|3.80|3.66
40|14617-95-9|1.76|1.80|1.73|1.76
41|14628-06-9|3.26|3.11|2.69|2.90
42|1464-53-5|3.04|2.79|2.23|2.51
43|1464-69-3|1.42|1.57|1.97|1.77
44|1466-76-8|N/A|2.55|2.16|2.35
45|1466-82-6|2.19|2.25|1.60|1.92
46|14663-23-1|N/A|2.19|2.93|2.56
47|14663-71-9|4.05|4.01|4.03|4.02
48|14667-55-1|2.18|2.21|2.29|2.25
49|1467-79-4|2.68|2.76|2.25|2.51
50|146764-26-3|2.88|2.86|3.05|2.96
51|14679-73-3|2.86|2.73|2.37|2.55
52|1468-37-7|2.95|2.78|2.94|2.86
53|14689-51-1|4.34|4.26|4.02|4.14
54|14689-56-6|5.08|4.97|4.94|4.95
55|14689-57-7|4.16|4.25|3.85|4.05
56|14689-58-8|4.36|4.23|4.12|4.17
57|14689-59-9|5.08|5.00|4.78|4.89
58|14689-60-2|4.74|4.90|4.90|4.90
59|14689-97-5|2.78|3.03|2.96|2.99
60|14698-29-4|2.70|2.62|2.51|2.57
61|147-24-0|2.82|2.67|2.14|2.41
62|147-47-7|1.94|2.01|2.25|2.13
63|147-61-5|N/A|N/A|1.58|N/A
64|147-84-2|2.17|2.09|N/A|N/A
65|147-94-4|N/A|2.55|1.82|2.19
66|1470-94-6|1.62|1.92|2.05|1.98
67|1471-51-8|2.57|2.50|2.35|2.42
68|1471-52-9|1.88|1.85|2.44|2.14
69|147150-35-4|N/A|N/A|2.35|N/A
70|147160-51-8|N/A|3.12|2.36|2.74
71|147160-52-9|N/A|3.20|2.29|2.75
72|147315-50-2|N/A|N/A|2.91|N/A
73|14733-73-4|2.31|2.31|2.40|2.35
74|14733-77-8|N/A|2.42|2.18|2.30
75|1474-80-2|4.88|4.75|4.96|4.86
76|14745-61-0|N/A|3.08|2.97|3.02
77|1476-53-5|N/A|2.44|3.03|2.73
78|14763-60-1|1.74|1.77|1.60|1.68
79|14763-62-3|N/A|1.42|1.68|1.55
80|14765-30-1|1.81|1.80|1.94|1.87
81|14769-73-4|2.63|3.23|3.24|3.23
82|1477-19-6|N/A|2.19|2.73|2.46
83|1477-55-0|2.17|1.98|2.06|2.02
84|1478-61-1|2.00|2.79|3.17|2.98
85|148-01-6|2.57|2.48|2.54|2.51
86|148-18-5|2.17|2.09|N/A|N/A
87|148-24-3|2.08|2.11|2.30|2.21
88|148-69-6|1.71|1.97|1.81|1.89
89|148-72-1|2.71|2.68|2.20|2.44
90|148-79-8|1.99|N/A|2.35|N/A
91|148-82-3|4.43|3.91|3.30|3.61
92|148-87-8|1.56|1.64|1.86|1.75
93|148-97-0|2.45|2.26|1.60|1.93
94|148040-04-4|N/A|2.29|3.13|2.71
95|14814-09-6|N/A|1.94|2.05|2.00
96|14816-18-3|3.00|3.01|1.77|2.39
97|14816-20-7|N/A|2.48|2.02|2.25
98|14817-09-5|2.31|2.36|2.89|2.63
99|1483-72-3|N/A|N/A|2.18|N/A
100|14838-15-4|1.99|2.13|2.36|2.25
101|14845-06-8|2.57|2.49|2.55|2.52
102|148504-51-2|N/A|N/A|2.00|N/A
103|1486-39-1|N/A|3.32|4.03|3.67
104|14860-49-2|2.50|2.57|3.09|2.83
105|14860-53-8|N/A|1.12|1.80|1.46
106|14860-89-0|1.47|1.38|1.59|1.48
107|14863-40-2|3.63|3.77|4.48|4.12
108|14863-50-4|3.47|4.07|4.04|4.06
109|14899-36-6|N/A|3.49|2.42|2.96
110|149-29-1|3.74|3.78|1.46|2.62
111|149-30-4|N/A|N/A|2.71|N/A
112|149-32-6|N/A|1.13|1.00|1.07
113|149-44-0|N/A|N/A|1.04|N/A
114|149-57-5|1.68|1.66|1.58|1.62
115|149-64-4|N/A|2.88|2.40|2.64
116|149-74-6|N/A|2.01|2.04|2.03
117|1490-04-6|1.69|1.74|2.16|1.95
118|14901-07-6|1.62|2.15|1.57|1.86
119|14901-08-7|2.97|3.05|N/A|N/A
120|1491-41-4|3.70|3.51|2.79|3.15
121|1491-59-4|5.51|2.83|2.89|2.86
122|14919-77-8|N/A|1.93|2.24|2.09
123|1492-02-0|2.77|2.26|2.45|2.36
124|1492-18-8|N/A|N/A|1.80|N/A
125|149246-67-3|N/A|N/A|2.05|N/A
126|14929-11-4|1.81|1.93|2.15|2.04
127|1493-13-6|N/A|3.01|2.32|2.66
128|14938-42-2|2.29|2.27|1.87|2.07
129|149455-36-7|N/A|N/A|2.94|N/A
130|14959-86-5|1.23|1.52|1.52|1.52
131|1496-94-2|2.10|2.17|2.46|2.31
132|14960-06-6|N/A|2.15|1.83|1.99
133|149690-78-8|N/A|N/A|1.76|N/A
134|14976-57-9|N/A|2.76|3.25|3.01
135|1498-51-7|2.87|2.56|3.13|2.84
136|1498-64-2|2.30|2.50|2.63|2.57
137|14984-58-8|2.39|2.63|2.79|2.71
138|14984-68-0|N/A|2.77|2.58|2.68
139|149877-41-8|N/A|2.10|2.26|2.18
140|149961-52-4|N/A|2.14|1.98|2.06
141|149968-48-9|N/A|1.87|1.33|1.60
142|149979-41-9|N/A|2.47|2.12|2.29
143|150-19-6|2.32|2.30|2.58|2.44
144|150-38-9|N/A|2.46|2.18|2.32
145|150-50-5|2.52|2.31|3.68|3.00
146|150-68-5|2.28|2.42|2.47|2.45
147|150-69-6|1.75|1.79|2.08|1.94
148|150-76-5|1.89|1.80|2.04|1.92
149|150-78-7|1.58|1.76|2.43|2.10
150|150-84-5|1.47|1.64|1.52|1.58
151|150-86-7|N/A|1.69|1.76|1.72
152|1501-84-4|N/A|1.73|3.25|2.49
153|150114-71-9|N/A|1.79|1.71|1.75
154|1503-53-3|2.36|2.36|2.54|2.45
155|15037-58-8|2.95|3.16|3.28|3.22
156|15037-62-4|2.56|2.56|3.01|2.78
157|15037-64-6|3.06|3.06|2.73|2.89
158|1504-74-1|N/A|2.04|1.78|1.91
159|15043-63-7|2.56|2.56|3.01|2.78
160|21145-77-7|2.66|2.79|2.27|2.53
161|1508-65-2|N/A|2.82|3.14|2.98
162|1508-75-4|2.52|2.58|3.11|2.85
163|150824-47-8|N/A|2.60|2.53|2.57
164|151-05-3|1.76|1.76|1.66|1.71
165|151-06-4|2.87|2.24|2.44|2.34
166|151-19-9|N/A|1.40|1.70|1.55
167|151-21-3|2.31|2.18|2.37|2.27
168|151-41-7|2.31|2.18|2.37|2.27
169|151-50-8|N/A|N/A|2.86|N/A
170|151-56-4|3.46|N/A|2.82|N/A
171|151-67-7|1.54|1.51|2.16|1.84
172|151-73-5|N/A|N/A|3.37|N/A
173|1511-67-7|2.51|2.52|1.84|2.18
174|15112-89-7|2.43|2.43|1.55|1.99
175|15121-11-6|N/A|2.65|1.12|1.88
176|15129-36-9|2.77|2.00|1.83|1.91
177|151327-04-7|N/A|N/A|2.52|N/A
178|151327-07-0|N/A|N/A|2.52|N/A
179|151327-08-1|N/A|N/A|2.52|N/A
180|151327-11-6|N/A|N/A|2.52|N/A
181|151327-12-7|N/A|N/A|2.52|N/A
182|151390-79-3|N/A|2.73|2.21|2.47
183|1516-01-4|2.12|2.13|1.73|1.93
184|1516-67-2|4.59|4.42|2.25|3.33
185|15165-67-0|2.83|2.75|2.61|2.68
186|15180-47-9|N/A|1.79|1.78|1.79
187|15199-26-5|1.73|1.87|4.17|3.02
188|152-02-3|2.48|3.31|3.20|3.26
189|152-11-4|3.44|3.37|2.58|2.98
190|152-16-9|4.76|4.70|3.69|4.20
191|152-18-1|2.44|2.72|3.52|3.12
192|152-20-5|4.02|3.37|4.18|3.77
193|152-47-6|2.01|2.09|1.63|1.86
194|152-62-5|N/A|2.58|2.01|2.29
195|152-72-7|N/A|2.58|3.75|3.17
196|152-97-6|N/A|3.04|2.50|2.77
197|15205-68-2|1.81|1.90|1.67|1.79
198|15206-55-0|N/A|N/A|1.97|N/A
199|15214-89-8|1.58|1.97|2.61|2.29
200|15217-42-2|2.33|2.44|2.28|2.36
201|1522-41-4|N/A|3.07|1.80|2.44
202|1522-92-5|N/A|2.19|2.22|2.20
203|15220-87-8|N/A|N/A|1.58|N/A
204|152264-27-2|N/A|N/A|2.12|N/A
205|152264-48-7|N/A|2.62|2.56|2.59
206|152264-72-7|N/A|2.64|2.69|2.66
207|152264-74-9|N/A|2.57|2.65|2.61
208|15245-44-0|N/A|3.13|2.84|2.98
209|15263-52-2|3.02|2.89|2.26|2.58
210|15263-53-3|3.02|2.89|2.26|2.58
211|15267-95-5|1.95|1.92|1.34|1.63
212|15271-41-7|4.10|4.06|3.47|3.76
213|15287-51-1|3.96|3.95|4.91|4.43
214|153-61-7|N/A|N/A|1.81|N/A
215|153-87-7|2.58|N/A|2.66|N/A
216|1530-32-1|N/A|N/A|2.17|N/A
217|15301-48-1|3.54|3.56|3.21|3.38
218|15302-91-7|N/A|N/A|N/A|N/A
219|15307-79-6|3.68|3.11|3.06|3.08
220|15307-86-5|3.68|3.11|3.06|3.08
221|15307-93-4|N/A|2.13|2.49|2.31
222|15308-01-7|N/A|N/A|1.97|N/A
223|1531-94-8|2.06|2.07|2.09|2.08
224|1531-95-9|N/A|2.22|1.97|2.10
225|1531-97-1|2.08|2.03|2.03|2.03
226|1531-99-3|2.12|2.11|2.13|2.12
227|15310-01-7|1.70|1.71|3.58|2.65
228|15318-45-3|N/A|2.17|1.92|2.05
229|1532-00-9|1.91|1.97|2.21|2.09
230|1532-02-1|2.25|2.23|2.15|2.19
231|1532-04-3|2.25|2.17|2.09|2.13
232|1532-06-5|2.07|2.07|2.21|2.14
233|1532-10-1|2.57|2.19|2.11|2.15
234|1532-12-3|2.76|2.73|2.30|2.51
235|1532-14-5|2.01|2.10|1.93|2.02
236|153233-91-1|N/A|2.17|3.03|2.60
237|15336-82-0|3.01|2.87|2.82|2.84
238|153719-23-4|N/A|2.50|2.36|2.43
239|153719-38-1|N/A|N/A|3.12|N/A
240|15375-84-5|N/A|2.46|2.18|2.32
241|15386-08-0|1.64|2.05|2.70|2.37
242|15386-51-3|2.51|3.32|2.18|2.75
243|15396-00-6|N/A|2.28|2.01|2.15
244|154-21-2|2.61|2.48|2.52|2.50
245|154-23-4|N/A|2.88|2.14|2.51
246|154-41-6|1.99|2.13|2.36|2.25
247|154-69-8|N/A|2.61|2.51|2.56
248|154-82-5|N/A|2.64|2.66|2.65
249|154-93-8|4.03|3.16|3.02|3.09