Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
1|3615-74-5|1.57|1.82|2.09|3.27|2.39
2|36167-63-2|N/A|3.41|3.78|4.35|3.85
3|36173-94-1|2.20|2.21|2.49|2.25|2.32
4|36177-92-1|N/A|2.55|2.39|2.24|2.40
5|3618-72-2|N/A|N/A|3.19|2.44|2.82
6|3622-84-2|2.02|2.03|1.78|2.44|2.08
7|363-24-6|2.85|3.06|3.04|3.30|3.14
8|363-72-4|1.92|2.15|2.79|2.29|2.41
9|363-97-3|3.12|3.19|2.96|3.25|3.13
10|36304-84-4|N/A|2.85|N/A|3.15|3.00
11|36306-87-3|N/A|2.19|1.39|1.96|1.85
12|36322-90-4|N/A|2.52|2.08|2.20|2.27
13|36329-36-9|N/A|N/A|2.13|2.87|2.50
14|36330-85-5|3.10|2.77|2.29|2.54|2.54
15|36335-67-8|2.72|2.82|3.41|3.01|3.08
16|3634-83-1|1.55|1.59|1.84|2.02|1.82
17|36350-95-5|5.93|5.81|2.60|2.79|3.73
18|36366-93-5|2.33|2.31|1.91|1.33|1.85
19|364-62-5|2.60|2.96|2.66|2.69|2.77
20|364-76-1|2.15|2.36|2.52|2.35|2.41
21|364-98-7|2.37|1.95|1.61|2.01|1.86
22|36417-16-0|N/A|3.03|2.61|2.56|2.73
23|36432-46-9|N/A|N/A|1.16|1.73|1.44
24|3644-61-9|2.23|2.35|3.59|2.65|2.86
25|36443-68-2|N/A|2.14|2.22|2.47|2.28
26|36476-78-5|N/A|N/A|1.84|1.55|1.70
27|3648-20-2|N/A|1.50|0.99|1.02|1.17
28|3648-36-0|N/A|3.30|3.19|2.70|3.06
29|36504-64-0|N/A|2.82|2.13|2.33|2.43
30|36519-00-3|1.83|2.37|2.08|3.46|2.63
31|3653-48-3|2.46|2.49|2.46|2.37|2.44
32|365411-50-3|N/A|1.91|1.78|1.92|1.87
33|3655-88-7|2.31|2.31|1.39|2.50|2.07
34|36576-44-0|2.48|2.34|3.18|2.40|2.64
35|3658-48-8|1.41|1.78|1.88|2.22|1.96
36|366-18-7|3.19|2.41|2.30|2.08|2.26
37|366-70-1|N/A|2.83|2.67|2.59|2.70
38|36614-38-7|3.24|3.61|4.93|4.60|4.38
39|36653-82-4|1.69|1.54|1.24|1.60|1.46
40|367-25-9|2.20|2.07|2.32|2.44|2.28
41|367-51-1|2.91|2.91|2.80|2.84|2.85
42|36702-44-0|2.33|2.38|2.43|2.36|2.39
43|3671-18-9|4.98|4.19|4.04|3.97|4.07
44|3671-47-4|4.09|4.25|4.51|4.57|4.45
45|3671-60-1|3.73|4.19|4.04|4.25|4.16
46|3671-61-2|4.68|4.61|4.62|3.86|4.36
47|3671-66-7|3.48|3.48|3.69|3.86|3.68
48|3671-67-8|3.84|3.79|3.46|3.73|3.66
49|36734-19-7|1.98|2.03|2.19|2.00|2.08
50|36735-22-5|N/A|N/A|1.90|2.22|2.06
51|3674-13-3|3.04|2.75|2.33|2.72|2.60
52|36756-79-3|1.45|2.34|2.56|2.10|2.33
53|36768-62-4|2.24|2.22|2.78|2.49|2.50
54|36791-04-5|1.96|1.56|2.96|2.34|2.29
55|368-47-8|2.72|2.70|1.92|2.04|2.22
56|368-53-6|2.67|1.86|1.80|1.92|1.86
57|3680-02-2|2.27|2.83|3.09|3.17|3.03
58|3681-71-8|N/A|1.49|N/A|1.34|1.41
59|3683-12-3|N/A|1.98|2.13|1.65|1.92
60|3684-97-7|3.34|2.98|2.39|3.24|2.87
61|3685-84-5|2.00|2.19|2.12|2.34|2.22
62|3687-13-6|1.94|1.92|2.38|2.27|2.19
63|3688-08-2|3.11|N/A|N/A|3.00|N/A
64|3688-53-7|2.20|2.17|2.28|2.91|2.45
65|3688-65-1|2.29|2.38|3.33|3.19|2.97
66|3688-66-2|2.68|2.67|2.97|2.79|2.81
67|3688-85-5|2.27|2.26|1.74|2.19|2.07
68|36888-99-0|N/A|1.08|2.41|1.94|1.81
69|3689-24-5|4.81|4.38|2.73|3.67|3.59
70|36894-69-6|N/A|2.57|2.49|3.39|2.82
71|3691-35-8|5.25|2.94|3.28|2.85|3.03
72|3691-78-9|3.11|3.19|3.39|3.62|3.40
73|3692-18-0|2.18|1.91|2.06|2.03|2.00
74|3692-87-3|2.37|2.54|2.76|3.23|2.85
75|3696-23-9|4.09|3.70|4.05|4.40|4.05
76|36968-27-1|N/A|2.95|2.81|2.06|2.61
77|3700-89-8|2.47|2.64|2.26|2.41|2.44
78|37027-10-4|N/A|1.25|2.15|2.15|1.85
79|37027-11-5|N/A|1.67|2.36|2.15|2.06
80|37027-56-8|1.62|1.52|1.98|1.50|1.67
81|37032-15-8|2.64|2.66|2.74|3.40|2.93
82|371-40-4|2.43|2.66|2.44|2.41|2.50
83|371-44-8|3.50|3.33|2.94|2.05|2.77
84|371-47-1|2.21|2.06|2.25|1.60|1.97
85|371-62-0|4.11|3.87|2.29|2.05|2.74
86|3710-30-3|0.88|0.97|1.85|1.85|1.56
87|3710-84-7|N/A|N/A|N/A|1.48|N/A
88|37106-97-1|N/A|2.27|2.37|2.04|2.23
89|3717-88-2|N/A|3.11|3.44|2.89|3.15
90|37172-05-7|2.51|2.43|2.35|2.38|2.39
92|372-09-8|1.75|1.85|2.48|2.72|2.35
93|372-31-6|N/A|2.62|2.83|2.14|2.53
94|372-77-0|4.92|4.83|N/A|2.19|3.51
95|3724-65-0|1.94|1.90|1.95|1.68|1.85
96|37248-47-8|N/A|1.69|1.30|1.28|1.42
97|37280-56-1|N/A|2.16|2.09|2.02|2.09
98|37296-80-3|1.68|1.85|2.04|1.78|1.89
99|3733-63-9|2.61|2.63|2.85|2.58|2.69
100|3734-33-6|N/A|2.67|2.60|2.81|2.69
101|3734-92-7|4.48|4.10|3.56|3.76|3.81
102|3734-95-0|4.92|3.09|4.27|3.99|3.78
103|3734-97-2|4.91|4.28|5.82|4.42|4.84
104|3735-01-1|2.76|3.21|4.09|3.50|3.60
105|3735-23-7|3.20|3.53|3.73|3.75|3.67
106|3735-33-9|3.78|4.03|4.22|3.86|4.04
107|3735-90-8|2.95|2.70|1.74|2.09|2.18
108|3735-92-0|3.34|3.53|3.70|2.57|3.26
109|51384-51-1|1.89|1.85|2.60|1.99|2.14
110|3736-92-3|2.94|2.40|2.47|2.45|2.44
111|3737-09-5|3.01|3.08|3.07|3.28|3.14
112|3737-22-2|1.68|1.73|1.62|1.34|1.56
113|3737-41-5|3.47|3.21|1.80|2.45|2.48
114|3738-00-9|N/A|1.75|0.94|1.35|1.35
115|37385-92-5|N/A|2.16|2.27|2.07|2.17
116|37389-71-2|N/A|2.74|2.59|3.19|2.84
117|3740-92-9|N/A|2.13|1.95|2.27|2.12
118|3741-80-8|N/A|N/A|N/A|2.59|N/A
119|37430-50-5|3.47|3.58|3.76|4.65|4.00
120|37441-29-5|N/A|N/A|3.78|2.43|3.11
121|374726-62-2|N/A|N/A|3.13|2.30|2.72
122|3748-13-8|N/A|1.60|1.25|1.37|1.41
123|375-01-9|1.74|1.79|2.18|1.48|1.82
124|375-34-8|2.58|1.54|1.03|1.12|1.23
125|375-45-1|N/A|2.13|2.39|2.48|2.33
126|375-73-5|2.84|2.83|2.92|2.09|2.61
127|37514-30-0|N/A|1.96|2.27|2.25|2.16
128|3753-18-2|N/A|2.91|2.35|3.58|2.95
129|37577-24-5|3.07|3.28|3.36|2.71|3.12
130|3758-54-1|N/A|2.36|2.29|3.14|2.60
131|3759-61-3|1.91|1.99|N/A|1.96|1.98
132|376-18-1|1.99|3.34|2.71|2.71|2.92
133|376-53-4|1.94|1.85|1.83|2.20|1.96
134|376-72-7|2.15|2.21|1.85|2.40|2.15
135|376-89-6|1.89|2.05|2.63|1.92|2.20
136|376-90-9|2.08|1.94|1.50|2.09|1.84
137|3761-41-9|3.37|4.52|3.76|4.65|4.31
138|3761-42-0|3.40|3.56|3.41|4.46|3.81
139|3761-53-3|N/A|1.53|1.89|1.73|1.71
140|3763-77-7|2.43|2.39|2.79|2.08|2.42
141|3765-57-9|2.02|N/A|N/A|N/A|N/A
142|3765-86-4|3.51|3.82|4.10|4.43|4.11
143|3766-27-6|2.77|2.72|2.56|2.65|2.64
144|3766-60-7|2.12|2.04|2.35|2.47|2.29
145|3766-81-2|2.77|3.01|3.22|3.67|3.30
146|37661-08-8|N/A|2.73|1.87|1.95|2.18
147|37686-84-3|3.53|3.20|2.56|2.69|2.81
148|37693-01-9|N/A|2.17|3.00|1.85|2.34
149|3770-97-6|N/A|N/A|2.63|2.75|2.69
150|3771-19-5|2.54|2.55|2.31|2.70|2.52
151|3772-23-4|N/A|2.25|1.41|1.83|1.83
152|3772-26-7|1.64|1.90|2.00|2.50|2.13
153|3772-48-3|4.25|4.52|4.11|4.86|4.50
154|37728-15-7|2.09|2.19|2.37|1.91|2.16
155|3773-49-7|1.85|2.32|2.30|2.71|2.44
156|3775-90-4|N/A|1.83|2.21|1.56|1.87
157|37764-25-3|2.02|2.23|2.99|2.27|2.50
158|3778-73-2|3.26|3.09|3.42|3.56|3.36
159|3778-76-5|2.86|2.73|2.47|2.66|2.62
160|37795-69-0|2.68|2.57|2.23|2.10|2.30
161|37795-71-4|2.42|2.45|2.28|2.18|2.30
162|3781-28-0|2.70|3.51|3.70|3.32|3.51
163|37853-05-7|N/A|2.02|1.91|2.21|2.05
164|37872-62-1|N/A|2.45|2.54|2.20|2.40
165|37893-02-0|2.29|2.42|3.43|2.41|2.75
166|37894-46-5|2.56|2.20|1.64|1.77|1.87
167|37924-13-3|2.78|2.58|1.99|1.96|2.18
168|3794-64-7|N/A|2.17|2.15|1.99|2.10
169|3794-83-0|N/A|1.12|2.02|1.80|1.65
170|37971-36-1|N/A|0.97|2.34|1.92|1.74
171|38029-10-6|N/A|2.36|1.49|2.38|2.07
172|3804-89-5|N/A|1.80|2.09|2.00|1.96
173|38051-02-4|N/A|N/A|2.58|2.80|2.69
174|3806-34-6|N/A|N/A|2.21|1.90|2.05
175|38079-66-2|2.29|2.17|2.01|1.68|1.95
176|38082-89-2|N/A|N/A|4.22|3.48|3.85
177|38083-17-9|2.86|2.86|2.83|2.38|2.69
178|3810-80-8|3.31|3.56|3.57|3.56|3.56
179|38104-47-1|0.79|1.26|2.08|1.66|1.67
180|3811-49-2|3.33|3.62|3.76|3.26|3.55
181|3813-05-6|1.91|1.96|2.23|1.74|1.98
182|38168-64-8|2.62|2.81|2.65|2.90|2.79
183|3817-11-6|1.99|2.18|1.88|2.56|2.20
184|38171-54-9|2.07|2.19|2.62|1.89|2.23
185|3818-64-2|3.84|3.69|2.32|3.31|3.10
186|3818-90-4|2.42|2.22|2.34|2.91|2.49
187|3819-00-9|3.02|2.96|2.90|2.41|2.75
188|3819-07-6|2.22|2.24|2.03|2.10|2.12
189|38194-50-2|3.13|3.15|1.94|2.62|2.57
190|382-26-3|N/A|1.07|2.51|1.56|1.71
191|382-28-5|N/A|3.82|1.68|2.48|2.66
192|3820-53-9|3.79|3.85|3.64|3.77|3.75
193|3820-67-5|2.21|2.39|3.13|2.21|2.58
194|38205-64-0|2.01|2.06|2.09|1.96|2.04
195|38237-74-0|3.32|2.76|2.95|3.05|2.92
196|38237-76-2|2.95|2.51|2.47|2.92|2.63
197|3825-26-1|N/A|3.50|2.89|3.24|3.21
198|38260-01-4|1.77|1.67|1.87|1.78|1.77
199|38260-54-7|2.21|3.14|3.31|3.04|3.16
200|38285-49-3|N/A|2.05|1.60|1.69|1.78
201|383-63-1|N/A|1.93|2.05|2.59|2.19
202|38304-91-5|2.20|2.03|1.97|2.06|2.02
203|3833-54-3|N/A|1.55|1.48|1.75|1.60
204|38331-02-1|2.33|2.59|2.78|2.92|2.76
205|38357-93-6|N/A|4.07|2.61|2.57|3.08
206|38363-40-5|2.36|2.47|1.99|2.32|2.26
207|38411-17-5|1.95|1.85|2.38|2.38|2.21
208|3844-45-9|N/A|N/A|3.66|1.89|2.77
209|3845-20-3|1.84|1.83|2.41|2.64|2.29
210|3848-24-6|N/A|1.69|1.74|2.17|1.87
211|38524-82-2|3.38|2.92|2.42|2.50|2.61
212|38527-91-2|3.01|3.16|3.10|3.29|3.18
213|3853-61-0|3.82|3.82|2.91|4.34|3.69
214|38585-74-9|N/A|N/A|N/A|2.14|N/A
215|38588-65-7|N/A|N/A|2.83|2.13|2.48
216|386-17-4|N/A|N/A|2.09|N/A|N/A
217|3861-47-0|3.42|3.27|1.95|2.36|2.53
218|3861-73-2|N/A|N/A|1.88|1.89|1.88
219|38615-43-9|2.51|2.54|2.82|2.54|2.63
220|3862-08-6|N/A|1.38|1.71|2.07|1.72
221|3863-11-4|2.58|2.60|2.46|2.32|2.46
222|38641-94-0|1.54|1.66|1.84|1.75|1.75
223|3868-61-9|3.53|2.70|2.08|2.23|2.34
224|38700-88-8|2.22|2.07|2.21|2.09|2.12
225|38725-95-0|2.09|2.09|2.10|2.19|2.13
226|38727-55-8|2.13|2.14|1.94|2.23|2.10
227|3875-72-7|N/A|N/A|1.68|3.01|2.35
228|38753-50-3|1.86|N/A|2.56|2.14|2.35
229|3878-19-1|2.57|2.08|2.02|2.16|2.09
230|38821-52-2|2.29|2.47|3.12|2.86|2.82
231|38821-53-3|N/A|1.36|2.01|1.62|1.67
232|38827-35-9|2.42|2.44|2.29|1.99|2.24
233|388606-32-4|N/A|1.78|1.69|2.44|1.97
234|38873-55-1|2.32|2.25|2.40|2.69|2.44
235|389-08-2|2.06|2.03|2.58|1.89|2.17
236|3891-07-4|N/A|1.89|2.04|1.85|1.93
237|3891-98-3|N/A|1.43|1.30|1.56|1.43
238|38916-42-6|N/A|N/A|3.01|2.26|2.63
239|38957-41-4|2.10|N/A|3.27|3.99|3.63
240|3896-11-5|N/A|2.30|2.19|2.17|2.22
241|390-64-7|3.12|2.81|2.31|2.47|2.53
242|3900-31-0|2.24|2.14|2.30|2.46|2.30
243|39004-94-9|3.07|3.32|3.22|4.53|3.69
244|3902-71-4|N/A|2.36|2.20|2.50|2.35
245|3905-19-9|N/A|N/A|2.25|2.76|2.51
246|39062-67-4|N/A|2.76|2.54|2.88|2.73
247|39062-72-1|N/A|2.82|2.85|2.88|2.85
248|39067-39-5|1.55|1.82|1.92|1.69|1.81
249|39082-00-3|2.06|1.94|2.16|1.64|1.91
250|3913-02-8|1.16|1.33|1.43|1.49|1.41