TABLE
0,1
"EXCEL"
VECTORS
0,22
""
TUPLES
0,12
""
DATA
0,0
""
-1,0
BOT
1,0
"Name Data Set: The QSAR and QSBR for anilines and phenols data set;"
1,0
""
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: 9 properties, 2 biological responses, 15 compounds;"
1,0
""
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
""
-1,0
BOT
1,0
"Original Reference: Damborsky, J., Schultz, T.W., Comparison of the QSAR models for toxicity and biodegradability of anilines and phenols, Chemosphere 34: 429-446, 1997;"
1,0
""
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
"Remarks: the data set published in the article is incomplete due to print error;"
1,0
""
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:"
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""
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
"logKow"
1,0
"HOMO"
1,0
"LUMO"
1,0
"rw"
1,0
"Vw"
1,0
"Dip"
1,0
"Mw"
1,0
"sigma"
1,0
"pKa"
1,0
"logIGC50"
1,0
"logkb"
-1,0
BOT
1,0
"ani"
0,0.9
V
0,-8.61
V
0,0.42
V
0,0.12
V
0,56.38
V
0,1.5833
V
0,93.13
V
0,-0.16
V
0,4.58
V
0,0.109
V
0,-12.68
V
-1,0
BOT
1,0
"CH3a"
0,1.4
V
0,-8.57
V
0,0.42
V
0,0.17
V
0,70.05
V
0,1.4153
V
0,107.16
V
0,-0.23
V
0,4.75
V
0,-0.28
V
0,-13.77
V
-1,0
BOT
1,0
"OCHa"
0,0.95
V
0,-8.69
V
0,0.26
V
0,0.26
V
0,73.75
V
0,2.3423
V
0,123.15
V
0,-0.04
V
0,4.26
V
0,0.085
V
0,-14.3
V
-1,0
BOT
1,0
"Cla"
0,1.88
V
0,-8.76
V
0,0.12
V
0,0.175
V
0,63.38
V
0,2.6026
V
0,127.57
V
0,0.21
V
0,3.51
V
0,0.092
V
0,-13.64
V
-1,0
BOT
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"Bra"
0,2.1
V
0,-8.83
V
0,-0.01
V
0,0.185
V
0,71.5
V
0,2.7165
V
0,172.02
V
0,0.23
V
0,3.43
V
0,0.517
V
0,-13.43
V
-1,0
BOT
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"CNa"
0,1.05
V
0,-9.03
V
0,-0.51
V
0,0.32
V
0,61.08
V
0,4.4301
V
0,118.14
V
0,0.4
V
0,2.79
V
0,-0.465
V
0,-15.67
V
-1,0
BOT
1,0
"NO2a"
0,1.37
V
0,-9.28
V
0,-1.06
V
0,0.259
V
0,73.18
V
0,6.3025
V
0,138.13
V
0,0.55
V
0,2.45
V
0,0.026
V
0,-14.92
V
-1,0
BOT
1,0
"phe"
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V
0,-9.17
V
0,0.29
V
0,0.12
V
0,53.88
V
0,1.2338
V
0,89.07
V
0,-0.16
V
0,9.92
V
0,-0.241
V
0,-11.16
V
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BOT
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"CH3p"
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V
0,-8.95
V
0,0.33
V
0,0.17
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0,67.55
V
0,1.3602
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0,108.14
V
0,-0.31
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0,10.1
V
0,-0.162
V
0,-11.33
V
-1,0
BOT
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"OCHp"
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V
0,-9.11
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0,0.17
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0,0.26
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0,71.25
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0,2.4059
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0,124.14
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0,-0.32
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0,10.2
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0,-0.143
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0,-12.7
V
-1,0
BOT
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"Clp"
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V
0,-9.01
V
0,0.05
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0,0.175
V
0,65.88
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0,1.4767
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0,128.56
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0,0.11
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0,9.38
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BOT
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"Brp"
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V
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V
0,-0.03
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0,0.185
V
0,69
V
0,1.593
V
0,173.01
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0,0.12
V
0,9.45
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0,0.5
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0,-11.8
V
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BOT
1,0
"CNp"
0,1.6
V
0,-9.56
V
0,-0.54
V
0,0.32
V
0,69.58
V
0,3.3106
V
0,119.12
V
0,0.84
V
0,7.96
V
0,0.516
V
0,-13.82
V
-1,0
BOT
1,0
"NO2p"
0,1.85
V
0,-10.71
V
0,-1.08
V
0,0.259
V
0,70.68
V
0,5.264
V
0,139.11
V
0,1.08
V
0,7.15
V
0,1.42
V
0,-13
V
-1,0
BOT
1,0
"ACp"
0,1.45
V
0,-9.45
V
0,-0.4
V
0,0.25
V
0,78.25
V
0,3.8245
V
0,136.15
V
0,0.34
V
0,8.05
V
0,-0.093
V
0,-12.51
V
-1,0
EOD