Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
1|3913-71-1|1.49|1.40|1.36|1.39|1.38
2|39156-41-7|2.48|2.68|2.36|2.51|2.52
3|3917-15-5|2.19|2.32|2.29|2.06|2.23
4|39195-82-9|N/A|N/A|2.54|N/A|N/A
5|39196-18-4|4.41|4.74|4.18|4.33|4.42
6|392-83-6|1.92|1.89|2.11|1.60|1.87
7|39202-17-0|N/A|1.60|1.42|1.41|1.48
8|39205-83-9|N/A|1.29|2.17|1.86|1.77
9|39215-09-3|4.52|4.57|4.22|4.56|4.45
10|3922-90-5|2.01|1.94|3.25|2.36|2.52
11|39227-28-6|5.64|5.58|5.67|5.58|5.61
12|39236-46-9|1.54|2.44|1.63|2.42|2.16
13|39236-85-6|1.92|2.07|2.05|1.79|1.97
14|39242-73-4|N/A|1.83|2.08|2.39|2.10
15|39255-32-8|N/A|1.18|1.48|1.14|1.27
16|3926-62-3|3.23|3.20|2.72|2.81|2.91
17|393-75-9|2.46|3.57|2.63|2.76|2.98
18|393-85-1|N/A|2.15|2.15|3.34|2.55
19|3938-45-2|3.11|2.98|3.02|3.15|3.05
20|3942-54-9|2.46|2.79|2.63|2.46|2.63
21|3942-71-0|2.62|2.83|2.73|2.80|2.78
22|39515-40-7|3.07|3.02|3.39|2.85|3.09
23|39515-41-8|4.29|3.76|3.66|2.89|3.44
24|39515-51-0|2.21|2.08|2.10|1.91|2.03
25|3953-10-4|1.38|1.44|1.62|1.19|1.42
26|39562-70-4|N/A|2.53|2.86|2.51|2.64
27|396-01-0|2.80|2.58|2.80|2.92|2.77
28|39603-48-0|4.49|4.42|3.01|2.67|3.37
29|39624-86-7|N/A|4.44|3.34|3.63|3.80
30|3963-95-9|N/A|2.54|2.72|2.37|2.54
31|3964-18-9|3.55|2.86|2.55|3.29|2.90
32|39670-09-2|N/A|1.41|1.51|1.51|1.48
33|39699-08-6|N/A|1.27|1.32|1.30|1.30
34|3971-89-9|2.78|3.05|3.08|3.19|3.10
35|39716-58-0|N/A|N/A|2.01|2.03|2.02
36|39765-80-5|2.95|3.32|2.84|3.72|3.29
37|39794-99-5|N/A|2.25|2.16|3.03|2.48
38|39801-14-4|3.41|3.69|2.90|3.46|3.35
39|39807-15-3|N/A|N/A|3.25|2.06|2.65
40|3984-22-3|3.07|2.70|2.49|1.87|2.35
41|398489-26-4|N/A|N/A|1.63|1.53|1.58
42|39878-70-1|N/A|3.19|1.89|2.23|2.44
43|39884-52-1|1.83|1.98|2.53|3.12|2.54
44|399-69-9|4.45|4.25|4.94|4.31|4.50
45|399-77-9|3.50|3.56|3.60|3.64|3.60
46|40018-25-5|N/A|2.05|1.86|2.27|2.06
47|4005-51-0|2.60|2.39|1.83|1.86|2.03
48|40054-69-1|1.99|2.20|2.37|2.48|2.35
49|4008-48-4|2.57|N/A|3.24|3.44|3.34
50|4016-14-2|1.44|1.63|2.15|2.00|1.93
51|40164-67-8|1.98|1.99|2.48|2.18|2.22
52|40187-51-7|2.02|N/A|2.28|2.23|2.26
53|4019-40-3|2.15|2.14|2.06|2.38|2.19
54|402-31-3|N/A|N/A|1.64|2.16|1.90
55|40203-73-4|N/A|1.68|1.59|1.47|1.58
56|40267-72-9|N/A|2.02|2.31|1.53|1.95
57|4028-32-4|N/A|N/A|2.00|1.89|1.95
58|40321-76-4|6.24|5.46|4.94|5.36|5.25
59|4035-89-6|1.38|1.32|2.00|1.58|1.64
60|40373-31-7|3.74|3.17|2.29|3.69|3.05
61|40373-39-5|N/A|3.28|2.76|3.46|3.17
62|40373-43-1|N/A|2.24|3.12|3.41|2.92
63|40374-16-1|N/A|2.33|3.03|3.41|2.92
64|40374-17-2|N/A|2.48|2.95|3.05|2.83
65|40374-20-7|N/A|2.27|3.04|3.41|2.91
66|404-40-0|4.38|4.14|3.50|3.42|3.69
67|404-42-2|4.93|4.52|3.80|2.71|3.68
68|404-86-4|N/A|1.82|1.92|1.95|1.90
69|4044-65-9|N/A|N/A|2.95|3.00|2.97
70|40454-21-5|N/A|N/A|1.79|1.77|1.78
71|40487-42-1|2.43|2.42|4.86|1.92|3.07
72|405-30-1|1.93|2.06|1.85|2.25|2.05
73|40507-23-1|N/A|2.25|2.54|2.30|2.36
74|40507-94-6|1.97|N/A|2.35|2.43|2.39
76|4052-92-0|2.13|2.10|1.86|2.02|1.99
77|4053-08-1|1.83|1.79|1.69|1.64|1.71
78|40530-60-7|N/A|2.55|2.82|2.82|2.73
79|40548-68-3|2.15|1.89|2.40|1.96|2.08
80|40552-84-9|1.58|1.79|1.99|2.12|1.96
81|40575-34-6|2.07|2.17|2.18|N/A|2.18
82|40580-61-8|2.69|2.39|2.01|1.63|2.01
83|40580-62-9|1.64|1.65|1.77|1.98|1.80
84|40596-69-8|1.09|1.44|1.86|2.29|1.86
85|40596-80-3|N/A|N/A|2.36|2.38|2.37
86|40601-76-1|N/A|N/A|2.40|2.47|2.43
87|40618-31-3|N/A|N/A|2.71|2.76|2.74
88|4062-99-1|3.02|3.10|3.03|3.26|3.13
89|40626-35-5|2.95|3.52|3.14|3.51|3.39
90|40643-36-5|2.66|2.58|2.44|2.72|2.58
91|40643-39-8|2.59|2.33|2.60|2.39|2.44
92|4065-45-6|1.94|1.93|1.70|1.98|1.87
93|4066-02-8|N/A|2.60|2.39|2.13|2.38
94|4067-01-0|2.87|2.87|2.50|2.68|2.68
95|4067-16-7|2.16|2.05|1.85|1.78|1.89
96|40712-66-1|N/A|2.43|2.17|3.01|2.53
97|4074-88-8|2.93|2.68|2.69|2.33|2.57
98|4074-90-2|1.49|1.53|2.08|1.74|1.79
99|40762-15-0|2.14|2.12|2.38|2.14|2.22
100|4080-31-3|N/A|N/A|2.85|2.43|2.64
101|40805-93-4|3.09|3.08|3.32|2.62|3.01
102|40828-46-4|3.57|3.12|2.35|2.82|2.76
103|4083-64-1|1.95|1.89|2.06|2.02|1.99
104|40843-25-2|2.76|2.70|2.29|2.44|2.48
105|40843-82-1|2.71|2.62|2.45|2.60|2.56
106|409-21-2|N/A|N/A|N/A|1.93|N/A
107|4090-51-1|N/A|3.71|3.96|3.67|3.78
108|4091-14-9|1.82|1.86|1.96|2.01|1.94
109|40910-49-4|N/A|1.91|2.26|1.63|1.93
110|40915-86-4|1.39|1.35|2.55|2.69|2.20
111|4092-75-5|2.28|2.27|3.33|2.68|2.76
112|4093-35-0|2.80|3.03|2.73|2.60|2.79
113|40942-73-2|N/A|1.96|2.58|2.10|2.21
114|4097-89-6|2.77|N/A|1.78|1.76|1.77
115|4098-71-9|1.66|1.70|1.82|2.02|1.85
116|41035-29-4|5.08|4.96|4.64|4.73|4.78
117|4104-02-3|4.53|4.46|4.01|4.08|4.18
118|4104-14-7|5.01|N/A|2.67|2.52|2.59
119|41078-02-8|2.61|2.60|2.29|2.59|2.49
120|41096-46-2|N/A|1.43|1.01|1.27|1.24
121|41098-56-0|N/A|N/A|2.14|1.89|2.01
122|4110-66-1|3.70|3.36|3.37|3.39|3.37
123|41123-69-7|N/A|1.97|2.08|2.96|2.34
124|41131-65-1|N/A|2.21|1.82|2.25|2.09
125|41136-22-5|N/A|N/A|1.56|1.81|1.69
126|4116-10-3|2.33|2.28|1.93|1.42|1.88
127|4117-90-2|2.92|2.92|2.26|2.72|2.63
128|41198-08-7|3.02|3.39|3.32|3.31|3.34
129|41205-21-4|N/A|2.16|1.93|2.75|2.28
130|41206-16-0|2.33|N/A|N/A|N/A|N/A
131|41208-07-5|1.86|1.94|3.06|2.89|2.63
132|4121-35-1|N/A|N/A|N/A|N/A|N/A
133|41219-31-2|3.77|3.96|3.29|4.47|3.91
134|41239-48-9|1.58|1.78|1.92|1.89|1.86
135|4124-30-5|1.93|N/A|2.39|2.07|2.23
136|41263-74-5|N/A|2.05|2.46|1.61|2.04
137|4129-17-3|3.01|3.24|2.81|2.77|2.94
138|41294-56-8|6.07|4.23|5.03|4.05|4.44
139|41295-28-7|N/A|1.95|2.45|1.87|2.09
140|41340-25-4|3.48|3.32|2.62|1.79|2.58
141|41394-05-2|2.15|2.52|2.22|2.41|2.38
142|41424-11-7|N/A|2.25|3.12|2.88|2.75
143|41468-25-1|1.62|N/A|1.38|1.88|1.63
144|4147-51-7|1.82|1.91|2.24|2.26|2.14
145|41483-43-6|1.90|2.53|1.95|3.13|2.53
146|41484-35-9|2.01|2.05|1.51|2.00|1.85
147|41506-62-1|N/A|2.23|2.03|1.68|1.98
148|4151-50-2|2.99|2.87|3.33|3.24|3.14
149|41519-23-7|N/A|1.68|N/A|1.49|1.58
150|4156-21-2|N/A|1.79|1.89|1.74|1.81
151|41611-76-1|N/A|2.30|2.09|2.12|2.17
152|41621-49-2|N/A|N/A|2.11|1.58|1.85
153|4164-28-7|1.92|2.13|N/A|2.43|2.28
154|41663-84-7|1.87|1.72|2.04|2.30|2.02
155|41669-30-1|N/A|1.38|1.60|1.51|1.50
156|41672-81-5|N/A|1.77|2.36|2.08|2.07
157|4169-04-4|1.73|1.76|1.94|1.85|1.85
158|4170-30-3|2.94|2.48|2.24|1.26|1.99
159|41716-84-1|N/A|2.85|2.30|3.11|2.75
160|41716-93-2|N/A|2.80|3.03|2.93|2.92
161|41764-14-1|1.79|2.08|1.90|2.56|2.18
162|41767-29-7|N/A|3.17|2.14|2.45|2.59
163|4180-23-8|1.85|1.85|1.87|1.83|1.85
164|41803-58-1|N/A|2.13|1.54|3.19|2.29
165|41814-78-2|2.88|2.98|2.83|2.41|2.74
166|41817-54-3|N/A|2.23|1.98|2.34|2.18
167|41826-92-0|2.10|2.11|2.61|2.69|2.47
168|41859-67-0|2.52|2.04|2.46|2.63|2.38
169|4186-17-8|4.35|4.23|3.86|4.53|4.21
170|4189-10-0|2.44|2.17|2.20|2.23|2.20
171|4189-47-3|2.47|1.80|2.49|2.59|2.30
172|41890-92-0|1.62|1.66|1.57|1.50|1.58
173|41892-01-7|N/A|2.59|3.01|2.82|2.81
174|41905-79-7|1.58|2.30|2.33|2.00|2.21
175|4193-55-9|N/A|N/A|2.74|1.89|2.31
176|4196-86-5|2.68|2.65|1.68|1.60|1.98
177|420-04-2|2.53|N/A|2.79|1.96|2.38
178|420-12-2|2.53|N/A|2.79|2.52|2.66
179|42017-89-0|2.41|2.87|2.32|3.46|2.88
180|42018-31-5|2.06|2.12|2.21|2.82|2.38
181|4205-90-7|3.53|3.51|2.00|2.28|2.59
182|4205-91-8|3.53|3.51|2.00|2.58|2.70
183|4205-98-5|4.24|4.16|4.66|4.10|4.31
184|4205-99-6|4.36|4.29|4.43|4.03|4.25
185|42057-22-7|N/A|N/A|2.67|1.95|2.31
186|4212-94-6|1.84|2.17|1.78|2.80|2.25
187|42125-46-2|N/A|2.10|1.70|1.61|1.80
188|422-56-0|N/A|1.45|1.36|1.33|1.38
189|422-81-1|2.78|2.79|2.08|2.42|2.43
190|42200-33-9|1.77|2.48|2.16|2.03|2.22
191|42222-50-4|N/A|1.03|1.10|1.46|1.20
192|4223-11-4|1.67|1.60|1.83|1.44|1.62
193|4224-62-8|1.69|1.80|1.52|1.55|1.62
194|4228-88-0|4.89|4.70|4.56|4.69|4.65
195|4228-89-1|4.99|4.39|4.00|4.13|4.17
196|4228-91-5|4.43|4.30|4.00|4.11|4.14
197|4228-93-7|4.95|5.04|5.21|5.11|5.12
198|4228-97-1|4.28|4.28|4.80|4.84|4.64
199|4228-99-3|4.22|4.52|4.24|4.87|4.54
200|4230-97-1|2.51|1.73|1.84|1.56|1.71
201|4232-84-2|3.43|N/A|2.34|2.07|2.20
202|4234-79-1|3.42|3.19|4.40|3.26|3.61
203|42399-49-5|N/A|2.51|3.44|2.95|2.96
204|424-40-8|1.77|1.98|2.14|2.71|2.28
205|42436-07-7|N/A|1.63|2.10|1.59|1.77
206|4245-76-5|N/A|4.36|1.97|1.97|2.77
207|4246-51-9|1.71|1.64|1.68|1.95|1.76
208|42482-06-4|N/A|2.02|1.86|1.51|1.80
209|42509-80-8|4.07|3.38|3.33|3.60|3.44
210|4252-78-2|N/A|N/A|1.70|2.01|1.85
211|4253-34-3|2.03|1.93|2.08|1.32|1.78
212|42534-61-2|2.36|2.69|2.82|2.77|2.76
213|42565-17-3|4.41|4.37|3.41|3.60|3.79
214|42576-02-3|1.73|1.54|2.57|1.95|2.02
215|42588-37-4|1.75|1.94|1.69|2.01|1.88
216|42604-12-6|N/A|1.86|1.66|1.92|1.81
217|42609-73-4|N/A|2.65|3.09|2.53|2.76
218|4261-68-1|N/A|3.26|3.86|2.87|3.33
219|4268-36-4|2.42|2.44|2.14|2.39|2.33
220|427-51-0|N/A|N/A|N/A|2.57|N/A
221|42711-84-2|1.39|1.45|1.55|1.59|1.53
222|4273-92-1|N/A|2.60|2.02|1.90|2.17
223|42790-35-2|2.22|N/A|1.87|2.63|2.25
224|42794-76-3|N/A|2.45|2.04|2.08|2.19
225|42797-18-2|N/A|1.88|1.63|1.77|1.76
226|42864-78-8|N/A|2.33|2.07|2.28|2.23
227|42874-01-1|2.50|2.44|2.26|1.95|2.21
228|42874-03-3|1.86|1.95|2.57|2.16|2.23
229|42924-53-8|1.77|1.76|2.46|2.23|2.15
230|42959-18-2|1.78|1.75|1.71|3.02|2.16
231|42978-66-5|N/A|2.35|2.26|2.74|2.45
232|4301-50-2|4.63|4.28|2.43|2.75|3.16
233|43033-72-3|N/A|3.31|3.62|3.55|3.49
234|43064-33-1|N/A|1.13|2.10|1.99|1.74
235|43087-91-8|1.89|1.91|2.32|2.35|2.19
236|431-03-8|1.74|2.15|2.57|2.13|2.28
237|43119-47-7|N/A|2.23|2.67|1.35|2.09
238|4312-93-0|1.61|1.65|1.74|1.51|1.63
239|4312-97-4|N/A|2.90|2.07|2.75|2.57
240|43121-43-3|2.91|2.87|2.38|2.37|2.54
241|4316-74-9|N/A|1.73|1.18|2.34|1.75
242|4317-14-0|2.21|2.85|2.75|2.99|2.86
243|43200-80-2|2.67|2.90|1.49|2.01|2.13
244|4321-69-1|N/A|1.87|2.62|1.89|2.13
245|43210-67-9|N/A|N/A|2.16|2.25|2.21
246|43222-48-6|2.73|2.50|2.52|3.03|2.68
247|4335-09-5|N/A|N/A|2.33|1.74|2.04
248|4336-19-0|2.45|1.15|1.28|1.50|1.31
249|4337-66-0|1.86|1.85|2.07|1.89|1.94
250|434-03-7|N/A|N/A|2.35|2.31|2.33