Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
1|36616-49-6|N/A|2.86|3.29|2.51|2.88
2|3680-05-5|1.30|1.30|1.20|1.17|1.22
3|3687-16-9|2.61|2.62|2.90|2.62|2.71
4|3690-28-6|3.68|3.42|3.63|3.16|3.40
5|3692-90-8|N/A|3.41|2.76|3.27|3.15
6|36951-85-6|N/A|3.46|3.25|3.06|3.25
7|36981-93-8|2.60|2.62|2.11|2.39|2.37
8|3700-90-1|1.95|3.11|2.05|2.76|2.64
9|3700-91-2|1.78|3.25|2.81|2.95|3.00
10|3700-96-7|3.46|3.41|4.14|3.25|3.60
11|3700-97-8|2.98|3.20|2.29|3.41|2.97
12|3700-98-9|2.86|3.23|2.72|3.24|3.06
13|37027-12-6|N/A|2.42|1.93|2.15|2.17
14|3715-90-0|N/A|2.43|2.06|2.58|2.36
15|3726-36-1|N/A|1.24|1.31|1.53|1.36
16|3730-54-9|N/A|N/A|N/A|3.98|N/A
17|3733-84-4|3.12|3.31|4.25|3.67|3.75
18|3734-16-5|2.99|2.80|2.74|2.92|2.82
19|37350-58-6|1.89|1.85|2.60|2.32|2.26
20|37565-83-6|3.11|3.24|3.59|3.29|3.38
21|37565-85-8|1.76|N/A|2.72|3.14|2.93
22|37717-82-1|N/A|1.62|N/A|2.13|1.88
23|3772-51-8|4.71|4.72|4.55|4.13|4.47
24|3775-85-7|1.43|1.90|1.49|1.82|1.74
25|3784-99-4|N/A|N/A|2.61|2.64|2.63
26|38032-71-2|2.89|2.92|3.16|2.94|3.01
27|38035-28-8|N/A|2.70|3.27|3.32|3.10
28|38160-03-1|N/A|2.48|3.21|2.89|2.86
29|3818-88-0|N/A|2.05|2.96|2.62|2.54
30|38188-83-9|4.98|4.95|4.23|5.14|4.77
31|38462-04-3|N/A|N/A|3.51|3.42|3.47
32|3853-74-5|N/A|3.45|N/A|4.33|3.89
33|3857-80-5|2.53|2.57|2.54|2.27|2.46
34|3862-12-2|N/A|1.85|1.73|2.07|1.88
35|3862-21-3|4.32|2.99|2.89|3.38|3.08
36|3862-73-5|2.32|2.33|2.30|2.23|2.29
37|3863-80-7|N/A|1.44|1.95|1.89|1.76
38|3871-82-7|N/A|2.99|3.13|3.33|3.15
39|38835-17-5|2.27|2.36|2.70|2.34|2.47
40|3954-73-2|3.69|3.47|3.46|3.50|3.48
41|39543-79-8|N/A|2.13|2.15|2.68|2.32
42|39557-39-6|N/A|N/A|3.18|3.00|3.09
43|39660-55-4|N/A|1.78|1.93|1.99|1.90
44|3982-20-5|N/A|2.02|2.28|2.61|2.30
45|39885-14-8|2.17|2.21|2.76|2.53|2.50
46|39920-56-4|1.32|1.39|N/A|1.50|1.44
47|40036-79-1|2.30|2.24|2.49|1.81|2.18
48|40374-14-9|2.89|2.32|3.88|3.73|3.31
49|40374-15-0|N/A|2.45|2.89|2.92|2.75
50|40374-18-3|N/A|2.47|2.76|3.05|2.76
51|40507-80-0|N/A|2.53|3.05|2.63|2.74
52|40553-78-4|N/A|2.54|2.32|2.24|2.37
53|4056-77-3|1.62|1.63|1.28|1.69|1.53
54|40618-52-8|4.45|4.37|4.60|3.66|4.21
55|40643-37-6|2.72|2.71|2.83|2.71|2.75
56|406679-89-8|N/A|1.49|1.39|1.89|1.59
57|40691-09-6|N/A|N/A|2.87|1.89|2.38
58|40718-29-4|N/A|2.56|2.63|2.44|2.54
59|40766-30-1|N/A|1.69|2.02|1.86|1.85
60|40766-31-2|N/A|1.64|1.80|1.81|1.75
61|40806-03-9|3.41|3.50|3.59|3.26|3.45
62|4081-32-7|3.63|3.63|3.48|3.87|3.66
63|4095-32-3|3.08|2.61|2.59|2.48|2.56
64|4104-03-4|4.18|3.71|3.43|3.81|3.65
65|41219-25-4|4.79|4.40|3.36|4.00|3.92
66|41219-30-1|3.23|4.27|4.31|4.16|4.25
67|4126-58-3|1.73|1.74|1.83|1.45|1.67
68|41363-50-2|N/A|N/A|2.51|2.12|2.32
69|41400-85-5|N/A|2.05|2.48|2.37|2.30
70|41438-38-4|N/A|2.34|2.45|1.77|2.19
71|41451-01-8|N/A|2.02|2.70|2.43|2.38
72|41495-66-3|2.97|3.40|4.25|4.74|4.13
73|4171-13-5|2.27|2.26|2.08|2.11|2.15
74|41905-80-0|4.39|1.86|1.70|1.63|1.73
75|4205-52-1|2.98|3.14|3.34|3.38|3.28
76|42136-28-7|2.10|2.02|2.28|2.60|2.30
77|42136-30-1|3.40|3.59|3.51|3.95|3.68
78|42136-31-2|3.79|3.93|4.68|4.01|4.20
79|4248-21-9|N/A|N/A|1.87|N/A|N/A
80|425-87-6|1.46|1.61|2.20|1.57|1.79
81|42585-60-4|N/A|2.76|2.82|2.30|2.63
82|4269-88-9|N/A|3.34|2.70|2.62|2.89
83|42818-60-0|2.37|N/A|2.95|1.99|2.47
84|42872-29-7|N/A|N/A|2.35|1.80|2.07
85|42872-30-0|N/A|2.12|2.66|2.67|2.49
86|430-50-2|1.38|1.80|2.99|3.25|2.68
87|43201-95-2|N/A|1.52|1.18|1.28|1.32
88|4323-43-7|N/A|2.16|2.26|2.14|2.19
89|434-05-9|N/A|2.61|2.68|2.01|2.43
90|4353-02-0|2.73|2.35|1.94|2.13|2.14
91|4362-44-1|2.38|2.37|2.32|2.12|2.27
92|4394-77-8|3.43|3.34|2.87|3.34|3.18
93|4410-48-4|2.96|3.63|2.41|3.53|3.19
94|4467-21-4|3.32|3.54|2.61|2.97|3.04
95|4482-85-3|2.81|2.88|3.10|3.26|3.08
96|4492-96-0|N/A|2.93|3.02|3.46|3.13
97|450-55-5|4.36|3.76|3.76|3.30|3.61
98|4560-93-4|2.71|2.68|3.25|2.49|2.81
99|457-43-2|N/A|4.21|3.22|2.64|3.36
100|46355-07-1|N/A|3.05|2.44|2.46|2.65
101|4636-83-3|N/A|1.71|3.53|3.03|2.76
102|465-42-9|N/A|6.73|3.06|2.05|3.95
103|4681-36-1|4.87|4.42|N/A|2.82|3.62
104|47073-92-7|N/A|1.99|2.36|2.66|2.33
105|4715-23-5|N/A|N/A|N/A|3.20|N/A
106|4746-61-6|N/A|1.88|2.10|1.85|1.94
107|475-83-2|3.02|6.95|2.52|2.67|4.05
108|477-33-8|2.67|2.57|2.91|2.18|2.55
109|4871-72-1|2.44|1.96|2.81|2.68|2.48
110|4935-28-8|4.38|4.45|3.07|4.36|3.96
111|49561-54-8|N/A|2.44|2.18|1.95|2.19
112|49637-08-3|N/A|N/A|2.29|2.31|2.30
113|49830-98-0|N/A|2.44|2.19|2.36|2.33
114|49847-97-4|N/A|4.19|3.16|2.20|3.18
115|50-62-4|N/A|1.84|2.86|2.19|2.30
116|5005-84-5|2.86|2.86|2.87|2.77|2.83
117|5051-16-1|N/A|3.62|2.05|2.58|2.75
118|50588-13-1|N/A|N/A|3.40|2.81|3.11
119|50602-40-9|2.87|2.11|2.45|2.12|2.22
120|50602-85-2|2.05|2.13|2.23|1.86|2.07
121|507-59-5|5.04|4.48|3.99|5.15|4.54
122|50765-71-4|N/A|N/A|3.03|3.58|3.30
123|50765-72-5|N/A|3.52|2.73|3.58|3.28
124|50765-73-6|N/A|3.47|2.96|3.73|3.38
125|50765-74-7|N/A|3.43|3.39|3.65|3.49
126|50765-75-8|N/A|3.50|3.43|3.65|3.53
127|50765-76-9|N/A|3.45|3.11|3.60|3.39
128|50765-77-0|N/A|3.35|2.62|3.46|3.15
129|50765-78-1|N/A|3.46|3.57|3.46|3.50
130|50765-79-2|N/A|3.53|3.03|3.61|3.39
131|50765-80-5|N/A|3.59|3.42|3.61|3.54
132|50765-81-6|N/A|3.44|3.10|3.46|3.34
133|50765-83-8|N/A|3.50|2.99|3.38|3.29
134|50765-84-9|N/A|3.33|2.68|3.58|3.20
135|50765-86-1|N/A|3.48|2.85|3.38|3.24
136|50901-84-3|2.62|2.65|1.82|2.49|2.32
137|511-13-7|N/A|2.81|2.26|3.22|2.76
138|5110-69-0|N/A|N/A|3.27|2.88|3.07
139|5114-31-8|2.73|3.95|3.44|3.95|3.78
140|5114-37-4|3.16|3.35|3.42|3.81|3.52
141|512-04-9|N/A|3.85|3.61|3.31|3.59
142|512-82-3|N/A|N/A|N/A|1.05|N/A
143|5144-52-5|N/A|3.20|3.06|3.09|3.12
144|51550-64-2|3.01|3.00|2.89|2.92|2.94
145|5178-56-3|N/A|N/A|3.00|2.65|2.83
146|518-20-7|1.91|3.70|4.84|3.98|4.17
147|51893-82-4|N/A|N/A|3.49|3.19|3.34
148|52030-05-4|N/A|1.80|1.73|1.39|1.64
149|52408-42-1|N/A|N/A|2.08|2.74|2.41
150|52794-97-5|4.35|2.33|3.03|3.10|2.82
151|528-92-7|2.24|1.98|1.72|1.61|1.77
152|52868-53-8|2.68|2.78|3.68|2.95|3.13
153|5294-61-1|N/A|N/A|3.03|3.05|3.04
154|52963-60-7|2.66|2.71|2.66|2.77|2.72
155|52963-61-8|3.44|3.30|3.15|3.16|3.20
156|52963-62-9|2.50|2.52|2.64|2.56|2.57
157|52963-63-0|2.52|2.72|3.27|3.19|3.06
158|53-10-1|N/A|2.28|2.78|2.34|2.47
159|53003-62-6|N/A|3.45|N/A|3.72|3.58
160|53003-82-0|N/A|3.55|N/A|3.93|3.74
161|5301-65-5|N/A|2.67|2.33|2.37|2.46
162|53036-61-6|2.47|2.50|2.69|2.68|2.62
163|53083-96-8|2.82|2.84|3.06|2.72|2.88
164|53306-53-9|1.01|1.15|1.16|1.14|1.15
165|53380-22-6|N/A|2.98|3.13|3.78|3.30
166|53380-23-7|N/A|2.57|1.45|2.43|2.15
167|5343-44-2|N/A|1.79|1.59|1.37|1.58
168|53460-80-3|3.17|2.88|2.17|2.44|2.50
169|53460-81-4|3.57|3.35|1.29|3.22|2.62
170|53471-69-5|N/A|3.22|N/A|3.42|3.32
171|53471-74-2|N/A|3.37|N/A|2.62|2.99
172|5348-97-0|N/A|2.50|2.26|2.03|2.26
173|537-61-1|N/A|2.58|2.36|3.13|2.69
174|537-73-5|1.39|1.44|2.05|1.75|1.74
175|5389-12-8|3.20|3.21|3.12|2.22|2.85
176|54247-25-5|N/A|2.67|2.56|2.97|2.73
177|54301-19-8|3.24|3.82|3.74|3.03|3.53
178|54473-30-2|N/A|N/A|N/A|4.25|N/A
179|54473-31-3|1.99|2.91|3.12|4.43|3.49
180|54473-33-5|N/A|3.50|3.60|2.17|3.09
181|54473-41-5|N/A|N/A|2.75|4.07|3.41
182|54473-43-7|N/A|N/A|1.75|3.47|2.61
183|54473-51-7|N/A|3.55|N/A|1.31|2.43
184|54473-52-8|N/A|N/A|N/A|1.35|N/A
185|54473-55-1|N/A|N/A|3.14|4.65|3.89
186|54473-56-2|N/A|2.83|2.40|2.98|2.74
187|54663-47-7|N/A|2.82|2.40|2.81|2.68
188|54708-51-9|2.55|2.54|2.66|2.16|2.45
189|548-84-5|N/A|2.71|1.73|2.83|2.43
190|54839-24-6|N/A|1.45|1.38|1.36|1.40
191|54941-66-1|N/A|N/A|3.25|3.01|3.13
192|54941-67-2|N/A|2.28|3.39|3.01|2.89
193|54941-80-9|N/A|2.76|2.64|2.77|2.72
194|550-53-8|2.10|2.29|2.31|1.87|2.15
195|551-36-0|N/A|2.25|2.07|2.49|2.27
196|55294-15-0|2.24|2.21|2.53|2.59|2.44
197|55316-22-8|N/A|2.49|3.05|2.53|2.69
198|55363-08-1|N/A|2.47|2.26|2.47|2.40
199|55418-56-9|2.49|N/A|2.80|2.72|2.76
200|55636-92-5|2.14|2.18|2.16|2.28|2.21
201|55689-71-9|4.42|3.34|3.50|3.26|3.37
202|55690-47-6|3.92|3.39|3.30|2.79|3.16
203|55699-10-0|N/A|2.61|1.69|3.38|2.56
204|55739-78-1|2.05|2.12|2.84|3.87|2.94
205|5578-42-7|N/A|2.10|1.97|2.02|2.03
206|5578-73-4|2.30|2.36|3.20|2.89|2.82
207|5585-52-4|N/A|1.59|2.48|2.37|2.15
208|5585-67-1|N/A|3.31|2.55|3.07|2.98
209|5588-22-7|N/A|2.42|1.85|2.22|2.16
210|55881-07-7|N/A|2.22|2.16|2.21|2.19
211|55916-20-6|N/A|3.08|4.10|2.99|3.39
212|561-43-3|N/A|1.93|3.17|2.81|2.64
213|56141-00-5|N/A|1.87|2.87|2.52|2.42
214|562-09-4|N/A|2.82|2.37|3.00|2.73
215|56217-65-3|5.40|5.78|5.73|5.25|5.59
216|56235-95-1|2.07|2.06|2.43|2.37|2.29
217|56323-90-1|N/A|1.99|2.10|1.93|2.01
218|5633-25-0|N/A|3.01|3.48|3.10|3.19
219|56400-60-3|2.78|2.12|1.66|1.90|1.89
220|56427-43-1|3.34|3.33|4.13|2.99|3.48
221|56461-33-7|3.81|3.44|3.32|3.19|3.31
222|56461-34-8|3.06|3.19|3.37|3.44|3.34
223|56485-47-3|N/A|2.45|2.90|2.06|2.47
224|56534-02-2|1.52|1.98|3.65|2.43|2.69
225|56619-72-8|N/A|1.86|3.31|2.51|2.56
226|56986-36-8|2.06|2.06|1.75|2.15|1.99
227|57081-55-7|N/A|2.40|2.49|2.49|2.46
228|57144-56-6|2.19|2.21|2.30|2.99|2.50
229|57227-16-4|2.77|2.69|2.86|2.95|2.83
230|57236-36-9|N/A|N/A|3.03|2.76|2.90
231|57333-96-7|5.10|4.87|4.54|4.66|4.69
232|57342-05-9|N/A|3.06|3.31|2.93|3.10
233|57432-61-8|3.56|N/A|2.78|2.95|2.87
234|5748-26-5|2.62|2.58|2.20|2.83|2.53
235|57495-14-4|3.61|3.36|2.16|3.49|3.00
236|57499-93-1|2.13|2.00|1.86|1.69|1.85
237|57558-46-0|N/A|2.75|2.27|3.34|2.78
238|57647-13-9|N/A|N/A|3.26|2.05|2.66
239|57647-36-6|N/A|2.00|3.14|2.05|2.40
240|57647-53-7|N/A|N/A|1.93|2.05|1.99
241|5766-48-3|N/A|3.29|2.59|2.36|2.75
242|57665-49-3|N/A|3.31|3.14|2.93|3.13
243|5778-80-3|N/A|1.49|2.31|N/A|1.90
244|57846-36-3|3.43|3.32|3.63|3.36|3.43
245|57846-37-4|3.74|3.57|3.84|3.26|3.55
246|5787-73-5|N/A|2.09|2.45|2.20|2.25
247|57933-19-4|N/A|3.17|2.92|2.69|2.92
248|5807-56-7|N/A|2.85|3.00|3.25|3.03
249|5809-59-6|3.11|2.72|3.63|2.79|3.05
250|581-12-4|N/A|2.67|2.37|2.52|2.52
