Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
1|871-70-5|N/A|1.60|1.82|1.83|1.75
2|87130-20-9|N/A|2.30|2.37|2.28|2.32
3|872-36-6|N/A|N/A|1.45|1.55|1.50
4|872-50-4|1.40|1.68|1.80|1.78|1.75
5|872-85-5|N/A|N/A|1.55|2.11|1.83
6|87237-48-7|2.92|2.69|2.40|2.43|2.51
7|87239-81-4|N/A|N/A|2.10|2.16|2.13
8|873-32-5|N/A|1.71|2.50|1.65|1.96
9|873-74-5|2.62|2.61|2.28|2.40|2.43
10|87310-56-3|2.28|2.26|2.26|2.18|2.23
11|87314-99-6|N/A|1.81|1.41|1.85|1.69
12|87324-00-3|N/A|1.60|1.83|1.49|1.64
13|87333-19-5|N/A|3.10|2.43|2.70|2.74
14|87344-06-7|2.46|2.96|2.14|2.47|2.53
15|87344-11-4|2.35|2.36|2.21|2.47|2.35
16|87344-16-9|2.62|2.60|1.90|2.47|2.33
17|87344-19-2|2.53|2.14|2.64|2.48|2.42
18|873888-84-7|N/A|1.98|1.89|2.04|1.97
19|873888-85-8|N/A|1.98|1.89|2.04|1.97
20|874-66-8|1.99|2.06|2.62|2.16|2.28
21|874195-61-6|N/A|2.36|2.69|2.31|2.45
22|87459-76-5|N/A|N/A|2.25|N/A|N/A
23|874819-71-3|N/A|N/A|2.87|3.63|3.25
24|87495-31-6|N/A|2.08|3.03|3.27|2.79
25|875-83-2|1.87|2.04|1.94|2.02|2.00
26|876-85-7|2.15|2.09|1.47|2.29|1.95
27|87674-68-8|N/A|N/A|1.97|2.27|2.12
28|87679-37-6|2.24|2.33|2.46|2.77|2.52
29|87691-92-7|N/A|3.58|2.95|2.87|3.13
30|877-24-7|N/A|1.57|1.45|1.44|1.49
31|877179-04-9|N/A|2.38|2.77|2.41|2.52
32|877399-00-3|N/A|2.97|2.33|1.82|2.37
33|87757-18-4|2.88|2.92|2.43|2.88|2.74
34|87787-67-5|N/A|1.78|1.58|1.53|1.63
35|87792-13-0|2.44|2.47|2.32|2.87|2.56
36|87792-14-1|2.55|2.46|2.34|2.35|2.38
37|87792-15-2|2.52|2.34|2.31|2.24|2.30
38|87798-85-4|N/A|3.09|2.35|2.05|2.50
39|87798-87-6|N/A|3.62|3.24|2.05|2.97
40|87798-88-7|N/A|2.90|3.83|2.76|3.16
41|87818-31-3|1.78|1.83|2.21|2.61|2.21
42|87820-88-0|N/A|2.09|2.41|1.77|2.09
43|87855-59-2|N/A|N/A|2.88|2.29|2.59
44|87957-27-5|N/A|N/A|N/A|1.18|N/A
45|88-04-0|1.61|1.67|1.75|2.02|1.81
46|88-05-1|2.26|2.18|2.28|2.06|2.17
47|88-06-2|2.38|2.28|3.27|2.89|2.82
48|88-09-5|1.72|1.44|1.67|1.62|1.57
49|88-10-8|1.70|N/A|2.29|2.33|2.31
50|88-12-0|1.88|1.93|1.96|1.87|1.92
51|88-17-5|N/A|2.04|1.34|1.57|1.65
52|88-18-6|2.53|2.32|2.15|2.07|2.18
53|88-19-7|1.55|1.71|2.09|2.25|2.02
54|88-24-4|N/A|2.04|1.65|1.83|1.84
55|88-27-7|2.41|2.60|2.23|2.21|2.34
56|88-29-9|3.00|2.85|2.12|2.55|2.51
57|88-38-0|N/A|N/A|N/A|1.89|N/A
58|88-41-5|1.64|1.62|1.81|1.53|1.65
59|88-44-8|1.20|1.37|1.54|1.41|1.44
60|88-45-9|N/A|1.41|1.55|1.42|1.46
61|88-51-7|1.26|1.32|2.79|1.29|1.80
62|88-60-8|N/A|2.11|2.33|2.20|2.21
63|88-62-0|1.34|1.38|1.58|1.45|1.47
64|88-63-1|1.73|1.32|1.45|1.23|1.33
65|88-72-2|2.19|2.19|2.21|2.15|2.18
66|88-73-3|2.77|2.61|2.35|2.47|2.48
67|88-74-4|1.94|2.13|2.65|2.44|2.41
68|88-75-5|2.62|2.31|2.70|2.17|2.39
69|88-82-4|2.79|2.23|2.97|2.59|2.60
70|88-84-6|N/A|1.60|1.79|1.65|1.68
71|88-85-7|3.98|3.72|3.29|3.61|3.54
72|88-86-8|1.83|2.00|2.19|1.91|2.03
73|88-89-1|3.06|3.16|3.81|3.08|3.35
74|88-99-3|N/A|1.57|1.45|1.44|1.49
75|88019-89-0|2.06|1.93|1.76|2.61|2.10
76|88045-98-1|N/A|2.22|1.72|2.32|2.09
77|88045-99-2|N/A|2.41|2.86|2.31|2.53
78|88046-00-8|N/A|2.31|2.98|2.22|2.50
79|88069-49-2|3.03|2.82|2.60|2.49|2.63
80|88069-67-4|3.03|2.82|2.60|2.45|2.62
81|881-99-2|2.03|1.83|2.15|2.12|2.03
82|88107-10-2|2.69|2.66|1.48|2.00|2.05
83|88149-59-1|N/A|3.01|2.58|3.02|2.87
84|88167-11-7|2.98|2.46|2.69|3.37|2.84
85|882-09-7|2.38|2.33|2.61|2.53|2.49
86|882167-77-3|N/A|2.38|2.15|2.15|2.22
87|88283-41-4|2.24|N/A|1.92|1.87|1.89
88|88338-63-0|2.25|2.45|2.64|2.38|2.49
89|88426-33-9|N/A|2.70|2.34|3.21|2.75
90|88430-50-6|4.52|4.55|3.51|2.39|3.48
91|88475-55-2|N/A|2.54|2.17|2.14|2.28
92|88475-69-8|4.52|4.55|3.51|3.14|3.73
93|88485-37-4|2.67|2.55|2.00|2.02|2.19
94|88599-32-0|N/A|2.20|1.74|1.73|1.89
95|88599-33-1|N/A|2.05|1.94|1.56|1.85
96|88599-34-2|N/A|2.98|2.67|1.02|2.22
97|88599-37-5|N/A|2.04|2.32|2.55|2.31
98|88599-38-6|N/A|2.30|2.36|2.41|2.36
99|88599-41-1|N/A|2.21|2.30|2.09|2.20
100|88599-42-2|N/A|2.32|2.44|2.09|2.29
101|88599-43-3|N/A|2.27|2.21|2.42|2.30
102|88599-46-6|N/A|N/A|2.35|1.58|1.96
103|88599-47-7|N/A|N/A|1.69|1.79|1.74
104|88599-48-8|N/A|N/A|2.17|2.24|2.20
105|88599-49-9|N/A|N/A|2.30|1.79|2.05
106|88599-50-2|N/A|N/A|2.10|1.79|1.94
107|88599-51-3|N/A|N/A|2.32|1.58|1.95
108|88599-62-6|N/A|N/A|2.38|1.58|1.98
109|88599-64-8|N/A|N/A|2.45|2.15|2.30
110|88599-65-9|N/A|N/A|1.85|2.63|2.24
111|88599-69-3|N/A|N/A|3.31|2.33|2.82
112|88599-70-6|N/A|2.86|2.88|1.02|2.25
113|88599-71-7|N/A|2.53|2.75|1.75|2.34
114|88599-72-8|N/A|2.44|2.00|1.73|2.06
115|88599-73-9|N/A|2.74|1.15|2.42|2.10
116|88599-74-0|N/A|2.39|2.47|2.54|2.46
117|886-50-0|2.07|2.06|2.28|2.18|2.17
118|886-74-8|2.52|2.46|2.12|2.41|2.33
119|886588-62-1|N/A|2.58|2.35|2.56|2.50
120|88671-89-0|2.26|2.24|2.02|2.24|2.17
121|88678-31-3|N/A|N/A|2.83|N/A|N/A
122|88678-67-5|N/A|N/A|2.87|N/A|N/A
123|88881-65-6|2.16|2.18|2.78|2.49|2.48
124|88909-96-0|1.85|2.27|2.01|3.41|2.56
125|89-04-3|N/A|1.15|1.59|1.02|1.25
126|89-25-8|1.96|1.80|2.36|1.78|1.98
127|89-32-7|1.99|1.97|2.12|1.79|1.96
128|89-33-8|N/A|2.57|2.14|2.07|2.26
129|89-39-4|N/A|N/A|1.83|1.76|1.80
130|89-57-6|1.74|1.75|1.47|2.10|1.78
131|89-58-7|1.79|1.82|1.65|1.98|1.82
132|89-61-2|2.28|2.40|2.21|2.29|2.30
133|89-63-4|2.63|2.13|2.03|1.93|2.03
134|89-65-6|N/A|N/A|1.32|1.08|1.20
135|89-72-5|2.67|2.30|2.40|2.30|2.33
136|89-73-6|1.49|1.42|1.89|1.92|1.74
137|89-75-8|1.66|2.23|2.22|2.02|2.16
138|89-80-5|2.49|1.75|1.66|1.64|1.68
139|89-81-6|1.79|1.85|2.20|2.29|2.11
140|89-82-7|2.51|1.90|2.01|2.06|1.99
141|89-83-8|2.19|2.26|2.23|2.47|2.32
142|89-84-9|1.73|2.19|N/A|2.22|2.20
143|89-87-2|N/A|1.63|1.75|1.94|1.78
144|89-98-5|1.81|1.90|2.54|2.11|2.18
145|89194-77-4|2.93|2.87|2.51|2.66|2.68
146|89198-09-4|N/A|N/A|2.04|2.08|2.06
147|89226-75-5|N/A|N/A|2.40|2.77|2.58
148|89269-64-7|N/A|2.37|1.83|2.25|2.15
149|89392-03-0|N/A|3.31|1.48|1.65|2.15
150|89396-94-1|N/A|2.25|2.05|2.29|2.20
151|894-71-3|2.72|2.81|2.85|2.93|2.86
152|894-86-0|N/A|2.75|3.09|2.29|2.71
153|894079-42-6|N/A|2.50|2.15|2.27|2.31
154|89426-87-9|3.88|3.84|3.80|3.78|3.81
155|89426-88-0|4.04|3.79|3.88|4.31|3.99
156|89426-89-1|3.86|N/A|3.83|3.92|3.87
157|89426-90-4|3.69|3.77|3.80|4.02|3.86
158|89426-91-5|4.10|4.10|N/A|4.39|4.24
159|89426-92-6|3.58|3.60|3.83|3.91|3.78
160|89426-93-7|4.95|4.90|4.78|4.73|4.80
161|89426-94-8|4.62|4.49|4.29|4.56|4.45
162|89426-95-9|4.51|4.56|4.61|4.67|4.61
163|89426-96-0|4.44|4.41|4.48|4.13|4.34
164|89426-97-1|5.08|4.86|4.40|4.58|4.61
165|89426-98-2|4.70|4.71|4.40|4.81|4.64
166|89426-99-3|4.62|4.63|4.56|4.88|4.69
167|89427-00-9|5.38|4.28|4.13|4.12|4.17
168|89427-01-0|4.16|4.57|4.52|4.65|4.58
169|89427-02-1|4.90|4.14|3.73|4.06|3.97
170|89427-03-2|4.03|3.83|3.67|4.14|3.88
171|89427-04-3|3.64|3.58|3.65|4.45|3.90
172|89427-05-4|3.56|3.64|3.49|4.09|3.74
173|89427-06-5|3.30|3.36|3.89|3.79|3.68
174|89427-07-6|5.01|4.80|2.11|3.75|3.55
175|89427-08-7|4.71|4.67|5.37|3.85|4.63
176|89427-09-8|5.24|5.09|4.19|3.91|4.40
177|89427-10-1|4.50|4.11|4.07|3.96|4.05
178|89427-11-2|4.38|4.55|4.14|4.10|4.26
179|89427-12-3|3.88|3.71|3.62|3.66|3.67
180|89427-13-4|3.77|3.82|3.42|4.02|3.75
181|89427-14-5|3.61|3.64|3.56|3.96|3.72
182|89427-15-6|5.02|5.07|5.04|4.88|5.00
183|89427-16-7|5.08|4.86|4.87|4.46|4.73
184|89427-17-8|4.58|4.76|4.80|4.63|4.73
185|89427-18-9|4.55|4.24|3.85|3.72|3.94
186|89427-19-0|3.52|3.53|N/A|3.68|3.61
187|89427-20-3|3.92|3.90|4.61|3.73|4.08
188|89427-21-4|4.02|4.00|4.08|4.12|4.07
189|89427-22-5|3.59|3.77|3.66|3.96|3.80
190|89427-25-8|1.85|4.85|5.11|4.80|4.92
191|89427-28-1|4.72|4.78|5.08|4.72|4.86
192|89427-29-2|4.66|4.84|4.68|4.85|4.79
193|89427-30-5|4.97|4.72|4.54|4.91|4.72
194|89427-31-6|4.81|4.82|4.93|4.96|4.90
195|89427-32-7|4.75|4.75|5.13|4.89|4.92
196|89427-33-8|4.80|4.87|4.82|4.82|4.84
197|89427-34-9|5.08|4.97|4.95|4.94|4.96
198|89427-35-0|4.94|4.95|5.01|4.84|4.93
199|89427-36-1|4.67|4.55|4.42|5.35|4.77
200|89427-37-2|4.28|4.22|4.39|4.56|4.39
201|89427-38-3|4.23|4.26|4.41|4.73|4.47
202|89427-39-4|3.99|4.33|4.39|4.39|4.37
203|89427-40-7|3.49|3.66|3.82|3.95|3.81
204|89427-41-8|4.12|4.06|4.07|4.82|4.31
205|89427-42-9|3.61|3.72|4.31|4.01|4.01
206|89427-43-0|4.18|4.19|N/A|4.36|4.27
207|89427-44-1|3.65|4.41|4.09|4.24|4.25
208|89427-45-2|3.62|3.59|3.82|3.52|3.64
209|89427-46-3|3.50|3.50|3.76|4.23|3.83
210|89427-47-4|3.50|3.69|4.10|4.10|3.96
211|89427-48-5|4.46|3.84|3.78|3.87|3.83
212|89457-09-0|3.81|3.69|N/A|3.96|3.83
213|89457-10-3|4.67|4.62|4.61|4.44|4.56
214|89457-11-4|4.60|4.66|4.75|4.88|4.76
215|89567-03-3|N/A|N/A|N/A|2.16|N/A
216|89667-40-3|N/A|2.99|2.96|2.06|2.67
217|89686-69-1|N/A|1.81|2.46|1.88|2.05
218|897-15-4|2.82|2.85|2.88|3.01|2.91
219|89778-26-7|2.38|2.31|2.22|2.24|2.26
220|89778-27-8|2.38|2.31|2.22|2.06|2.20
221|89786-04-9|N/A|2.66|4.20|1.95|2.94
222|89796-99-6|3.44|3.26|2.99|3.14|3.13
223|898566-17-1|N/A|N/A|2.01|2.43|2.22
224|90-02-8|2.37|2.36|2.29|2.03|2.23
225|90-04-0|2.03|N/A|2.45|2.41|2.43
226|90-05-1|2.38|N/A|2.22|2.62|2.42
227|90-12-0|1.89|2.03|2.03|2.05|2.03
228|90-13-1|2.02|1.73|1.95|2.08|1.92
229|90-15-3|1.89|2.07|1.88|2.13|2.03
230|90-16-4|2.39|2.64|2.74|2.57|2.65
231|90-17-5|1.59|2.01|2.21|1.79|2.00
232|90-22-2|N/A|2.39|2.39|2.73|2.51
233|90-30-2|2.13|1.86|1.95|1.70|1.84
234|90-33-5|1.66|N/A|2.15|2.00|2.08
235|90-39-1|N/A|N/A|2.61|3.36|2.98
236|90-41-5|1.86|2.22|2.19|2.14|2.18
237|90-42-6|1.56|2.97|2.09|1.99|2.35
238|90-43-7|1.93|1.74|1.65|1.71|1.70
239|90-49-3|N/A|2.24|2.51|2.08|2.28
240|90-72-2|2.35|2.76|2.51|2.37|2.55
241|90-82-4|2.40|2.01|1.75|2.28|2.01
242|90-84-6|N/A|2.06|1.76|2.05|1.96
243|90-87-9|1.99|1.92|1.97|2.43|2.10
244|90035-08-8|N/A|5.19|3.35|3.96|4.16
245|901-44-0|N/A|1.95|3.09|2.16|2.40
246|90101-16-9|2.40|2.55|3.11|2.78|2.81
247|90494-79-4|N/A|3.46|3.26|5.11|3.94
248|9050-67-3|N/A|1.79|1.16|1.84|1.60
249|90503-68-7|2.15|2.17|2.63|2.01|2.27
250|90717-03-6|N/A|2.11|2.62|1.93|2.22