TABLE
0,1
"EXCEL"
VECTORS
0,33
""
TUPLES
0,11
""
DATA
0,0
""
-1,0
BOT
1,0
"Name Data Set: The QSBR for dehalogenation by Rhodococcus erythropolis Y2 data set;"
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
"What: 1 biological response, 9 properties, 27 compounds;"
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
"Source: Damborsky J., Laboratory of Biomolecular Structure and Dynamics, Masaryk University, Kotlarska 2, 611 37 Brno, Czech Republic, jiri@chemi.muni.cz;"
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
"Original Reference: Damborsky, J. et al., A mechanistic approach to deriving QSBR- A case study: dehalogenation of haloaliphatic compounds, In: Peijnenburg, W.J.G.M., Damborsky, J., Biodegradability Prediction, Kluwer Academic Publishers; "
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
"Data:"
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
1,0
""
-1,0
BOT
1,0
""
1,0
"Y2"
1,0
"Mw"
1,0
"IX"
1,0
"logP"
1,0
"Hf"
1,0
"TE"
1,0
"EE"
1,0
"HOMO"
1,0
"Dip"
1,0
"BCLU"
-1,0
BOT
1,0
"1-chloropropane"
0,21
V
0,78.54
V
0,3.28
V
0,2.04
V
0,-33.00
V
0,-855.16
V
0,-2527.22
V
0,-11.1348
V
0,1.73
V
0,-1.98
V
-1,0
BOT
1,0
"1-chlorobutane"
0,100
V
0,92.57
V
0,4.97
V
0,2.64
V
0,-39.82
V
0,-1010.99
V
0,-3438.47
V
0,-11.1327
V
0,1.74
V
0,-1.98
V
-1,0
BOT
1,0
"1-chloropentane"
0,105
V
0,106.60
V
0,5.67
V
0,3.05
V
0,-46.67
V
0,-1166.82
V
0,-4424.73
V
0,-11.1326
V
0,1.76
V
0,-1.97
V
-1,0
BOT
1,0
"1-chlorohexane"
0,99
V
0,120.62
V
0,7.18
V
0,3.58
V
0,-53.51
V
0,-1322.66
V
0,-5475.49
V
0,-11.1325
V
0,1.77
V
0,-1.98
V
-1,0
BOT
1,0
"1-chloroheptane"
0,87
V
0,134.65
V
0,7.94
V
0,4.15
V
0,-60.36
V
0,-1478.49
V
0,-6581.83
V
0,-11.1329
V
0,1.78
V
0,-1.98
V
-1,0
BOT
1,0
"1-chlorooctane"
0,62
V
0,148.68
V
0,9.37
V
0,4.64
V
0,-67.20
V
0,-1634.33
V
0,-7737.48
V
0,-11.1329
V
0,1.78
V
0,-1.98
V
-1,0
BOT
1,0
"1-chlorononane"
0,51
V
0,162.71
V
0,10.16
V
0,5.17
V
0,-74.05
V
0,-1790.16
V
0,-8937.12
V
0,-11.1326
V
0,1.79
V
0,-1.98
V
-1,0
BOT
1,0
"1-chlorodecane"
0,38
V
0,176.73
V
0,11.51
V
0,5.70
V
0,-80.90
V
0,-1946.00
V
0,-10176.60
V
0,-11.1327
V
0,1.79
V
0,-1.98
V
-1,0
BOT
1,0
"1-chlorododecane"
0,20
V
0,204.79
V
0,13.66
V
0,6.76
V
0,-94.58
V
0,-2257.66
V
0,-12762.00
V
0,-11.1021
V
0,1.79
V
0,-1.98
V
-1,0
BOT
1,0
"1-chlorotetradecane"
0,16
V
0,232.84
V
0,15.84
V
0,7.81
V
0,-108.28
V
0,-2569.33
V
0,-15471.70
V
0,-11.0619
V
0,1.80
V
0,-1.98
V
-1,0
BOT
1,0
"1-chlorohexadecane"
0,0
V
0,260.85
V
0,17.87
V
1,0
"-"
0,-121.98
V
0,-2881.00
V
0,-18288.40
V
0,-11.0270
V
0,1.80
V
0,-1.98
V
-1,0
BOT
1,0
"1-chlorooctadecane"
0,0
V
0,288.95
V
0,25.05
V
0,9.93
V
0,-135.53
V
0,-3192.67
V
0,-21210.10
V
0,-10.9987
V
0,1.80
V
0,-1.98
V
-1,0
BOT
1,0
"1-bromoethane"
0,92
V
0,108.97
V
0,2.71
V
0,1.61
V
0,-13.12
V
0,-678.77
V
0,-1658.57
V
0,-10.6925
V
0,1.66
V
0,-1.99
V
-1,0
BOT
1,0
"1-bromobutane"
0,108
V
0,137.03
V
0,5.18
V
0,2.75
V
0,-26.77
V
0,-990.44
V
0,-3381.10
V
0,-10.6882
V
0,1.72
V
0,-2.00
V
-1,0
BOT
1,0
"1-bromohexane"
0,78
V
0,165.08
V
0,7.56
V
0,3.80
V
0,-40.45
V
0,-1302.11
V
0,-5414.47
V
0,-10.6878
V
0,1.75
V
0,-2.00
V
-1,0
BOT
1,0
"1-bromotetradecane"
0,27
V
0,277.30
V
0,16.61
V
1,0
"-"
0,-95.24
V
0,-2548.79
V
0,-15405.20
V
0,-10.6901
V
0,1.77
V
0,-2.00
V
-1,0
BOT
1,0
"1-iodobutane"
0,73
V
0,184.02
V
0,5.39
V
0,3.05
V
0,-14.69
V
0,-984.41
V
0,-3348.76
V
0,-10.4276
V
0,1.56
V
0,-1.99
V
-1,0
BOT
1,0
"1-iodopentane"
0,65
V
0,198.05
V
0,5.98
V
0,3.58
V
0,-21.54
V
0,-1140.25
V
0,-4331.49
V
0,-10.4277
V
0,1.58
V
0,-1.99
V
-1,0
BOT
1,0
"1-iodohexane"
0,35
V
0,212.08
V
0,7.93
V
0,4.11
V
0,-28.38
V
0,-1296.08
V
0,-5379.64
V
0,-10.4277
V
0,1.58
V
0,-1.99
V
-1,0
BOT
1,0
"1,1-dichloromethane"
0,6
V
0,84.93
V
0,2.54
V
0,1.25
V
0,-25.85
V
0,-903.57
V
0,-1783.18
V
0,-11.3897
V
0,1.50
V
0,-2.11
V
-1,0
BOT
1,0
"1,2-dichloroethane"
0,13
V
0,98.96
V
0,7.99
V
0,1.48
V
0,-33.07
V
0,-1059.42
V
0,-2626.83
V
0,-11.3868
V
0,2.23
V
0,-1.97
V
-1,0
BOT
1,0
"1,3-dichloropropane"
0,152
V
0,112.99
V
0,5.12
V
0,2.00
V
0,-40.75
V
0,-1215.29
V
0,-3511.31
V
0,-11.3721
V
0,1.51
V
0,-2.02
V
-1,0
BOT
1,0
"1,4-dichlorobutane"
0,155
V
0,127.01
V
0,5.34
V
0,2.24
V
0,-48.09
V
0,-1371.15
V
0,-4497.10
V
0,-11.2981
V
0,0.00
V
0,-2.00
V
-1,0
BOT
1,0
"1,6-dichlorohexane"
0,113
V
0,155.07
V
0,7.69
V
0,3.29
V
0,-62.02
V
0,-1682.83
V
0,-6653.46
V
0,-11.2219
V
0,0.00
V
0,-1.99
V
-1,0
BOT
1,0
"1,9-dichlorononane"
0,66
V
0,197.15
V
0,11.99
V
0,4.88
V
0,-82.66
V
0,-2150.33
V
0,-10248.00
V
0,-11.1794
V
0,1.54
V
0,-1.98
V
-1,0
BOT
1,0
"1,10-dichlorodecane"
0,60
V
0,211.18
V
0,12.29
V
0,5.41
V
0,-89.53
V
0,-2306.17
V
0,-11523.90
V
0,-11.1707
V
0,0.05
V
0,-1.98
V
-1,0
BOT
1,0
"1,2-dibromoethane"
0,87
V
0,187.87
V
0,11.28
V
0,1.96
V
0,-7.56
V
0,-1018.35
V
0,-2522.43
V
0,-10.7587
V
0,2.21
V
0,-1.99
V
-1,0
EOD