ONSDataNumeric.arff

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onsc/ONSDataNumeric.arff
onsc
public
94.9 KB
2009-09-29 00:51:12
Description

Measured solubility values of organic compounds in various organic solvents. Motivation can be found here: http://onschallenge.wikispaces.com/
File contents

@relation Solubilities

@attribute solute_alogp numeric
@attribute solute_alogp2 numeric
@attribute solute_amr numeric
@attribute solute_bcutwl numeric
@attribute solute_bcutwh numeric
@attribute solute_bcutcl numeric
@attribute solute_bcutch numeric
@attribute solute_bcutpl numeric
@attribute solute_bcutph numeric
@attribute solute_apol numeric
@attribute solute_natom numeric
@attribute solute_atsc1 numeric
@attribute solute_atsc2 numeric
@attribute solute_atsc3 numeric
@attribute solute_atsc4 numeric
@attribute solute_atsc5 numeric
@attribute solute_bpol numeric
@attribute solute_nhbdon numeric
@attribute solute_nhbacc numeric
@attribute solute_kier1 numeric
@attribute solute_kier2 numeric
@attribute solute_nrotb numeric
@attribute solute_topopsa numeric
@attribute solute_xlogp numeric
@attribute solvent_dipolemoment numeric
@attribute solvent_dielectricconstant numeric
@attribute solvent_alogp numeric
@attribute solvent_alogp2 numeric
@attribute solvent_amr numeric
@attribute solvent_bcutwl numeric
@attribute solvent_bcutwh numeric
@attribute solvent_bcutcl numeric
@attribute solvent_bcutch numeric
@attribute solvent_bcutpl numeric
@attribute solvent_bcutph numeric
@attribute solvent_apol numeric
@attribute solvent_natom numeric
@attribute solvent_atsc1 numeric
@attribute solvent_atsc2 numeric
@attribute solvent_atsc3 numeric
@attribute solvent_atsc4 numeric
@attribute solvent_atsc5 numeric
@attribute solvent_bpol numeric
@attribute solvent_nhbdon numeric
@attribute solvent_nhbacc numeric
@attribute solvent_kier1 numeric
@attribute solvent_kier2 numeric
@attribute solvent_nrotb numeric
@attribute solvent_topopsa numeric
@attribute solvent_xlogp numeric
@attribute concentration_M numeric

@data
-0.2398,0.05750404,7.2193,11.85,15.99591867,0.85,1.150097157,4.000650973,7.752531407,16.597965,14,0.259522028,-0.118884667,0.014743989,-0.09752588,0.108402282,7.744035,1,3,7.111111111,3.239669421,1,50.19,0.637,3.93,36.6,0.0446,0.00198916,11.623,11.89,14.00307506,0.89,1.110018179,3.191247894,4.142674988,6.620379,6,0.102838773,-0.016237968,-0.035181418,0,0,3.939621,0,1,3,2,0,23.79,0.031,0
-0.4306,0.18541636,19.5455,11.85,15.99592472,0.85,1.150304635,3.829352641,11.55616229,47.472688,38,0.191857394,-0.093083286,0.001663348,-0.004273922,-2.29E-04,18.449312,1,2,15.5232,6.481481481,4,37.3,8.492,3.93,36.6,0.0446,0.00198916,11.623,11.89,14.00307506,0.89,1.110018179,3.191247894,4.142674988,6.620379,6,0.102838773,-0.016237968,-0.035181418,0,0,3.939621,0,1,3,2,0,23.79,0.031,0
-1.7593,3.09513649,36.4585,11.99635512,16.00078345,0.89,1.110197633,4.174271873,8.263257515,20.706344,20,0.633946807,-0.168417924,-0.218943378,0.072371181,-0.021219868,11.619656,4,6,10.08333333,3.806228374,2,107.22,-0.178,1.15,4.8,1.6172,2.61533584,21.3642,11.99947313,34.97105666,0.89,1.110036685,5.938437168,8.48476227,8.966793,5,0.146240464,-0.109680348,0.036560116,0,0,2.353207,0,0,4,1.333333333,0,0,2.074,0
-0.8715,0.75951225,16.3836,11.85,15.99893733,0.85,1.150287254,4.114827054,8.941751346,37.51793,31,0.475477323,-0.180776462,-0.005654415,0.010155505,0.011520973,14.46607,2,5,17.3553719,8.022222222,4,113.03,2.855,1.15,4.8,1.6172,2.61533584,21.3642,11.99947313,34.97105666,0.89,1.110036685,5.938437168,8.48476227,8.966793,5,0.146240464,-0.109680348,0.036560116,0,0,2.353207,0,0,4,1.333333333,0,0,2.074,0
-1.395,1.946025,35.6239,11.9963551,16.00163985,0.89,1.110219518,3.932453125,8.905004332,21.508344,21,0.702278524,-0.209375994,0.027214666,-0.057754935,-0.365271503,11.619656,4,7,13,5.024221453,5,132.13,-2.247,1.15,4.8,1.6172,2.61533584,21.3642,11.99947313,34.97105666,0.89,1.110036685,5.938437168,8.48476227,8.966793,5,0.146240464,-0.109680348,0.036560116,0,0,2.353207,0,0,4,1.333333333,0,0,2.074,0
0.5519,0.30459361,11.9095,11.85,34.96885339,0.85,1.150220232,4.511808439,10.99759066,35.383137,26,0.170708323,-0.057748488,-0.016198049,0.008569262,-2.69E-05,11.216863,0,1,12.05540166,4.938271605,1,17.07,5.873,1.69,24.3,-0.1076,0.01157776,12.5551,11.89,15.99491513,0.89,1.110018179,3.324247981,4.38342205,8.322758,9,0.083636047,-0.033238011,-0.008580013,0,0,6.559242,1,1,3,2,0,20.23,-0.076,0
-1.8073,3.26633329,29.4376,11.99355089,15.99591869,0.89,1.110134442,3.699478771,7.070474559,21.932309,22,0.221655298,-0.105169305,-4.41E-04,-8.51E-04,0.014799018,14.509691,2,3,9,6.125,5,63.32,0.048,1.69,24.3,-0.1076,0.01157776,12.5551,11.89,15.99491513,0.89,1.110018179,3.324247981,4.38342205,8.322758,9,0.083636047,-0.033238011,-0.008580013,0,0,6.559242,1,1,3,2,0,20.23,-0.076,0
0.5519,0.30459361,11.9095,11.85,34.96885339,0.85,1.150220232,4.511808439,10.99759066,35.383137,26,0.170708323,-0.057748488,-0.016198049,0.008569262,-2.69E-05,11.216863,0,1,12.05540166,4.938271605,1,17.07,5.873,1.7,33,-0.358,0.128164,8.2613,11.99697344,15.99794118,0.89,1.11,2.666419116,3.111580884,5.229172,6,0.095091147,-0.047545574,0,0,0,4.372828,1,1,2,0,0,20.23,-0.499,0
-0.2398,0.05750404,7.2193,11.85,15.99591867,0.85,1.150097157,4.000650973,7.752531407,16.597965,14,0.259522028,-0.118884667,0.014743989,-0.09752588,0.108402282,7.744035,1,3,7.111111111,3.239669421,1,50.19,0.637,0.31,2.4,0.642,0.412164,5.5021,11.89,12.11009426,0.89,1.110094256,5.761226938,7.507837414,17.654344,15,0,0,0,0,0,8.745656,0,0,5.142857143,2.34375,0,0,4.385,0
0.2399,0.05755201,8.0918,11.85,18.99840489,0.85,1.150111801,3.942532152,7.91178949,17.814965,15,0.27517597,-0.12019828,0.005155887,0.020041218,-0.002813239,7.627035,1,2,8.1,3.408284024,1,37.3,1.992,0.31,2.4,0.642,0.412164,5.5021,11.89,12.11009426,0.89,1.110094256,5.761226938,7.507837414,17.654344,15,0,0,0,0,0,8.745656,0,0,5.142857143,2.34375,0,0,4.385,0
-0.4306,0.18541636,19.5455,11.85,15.99592472,0.85,1.150304635,3.829352641,11.55616229,47.472688,38,0.191857394,-0.093083286,0.001663348,-0.004273922,-2.29E-04,18.449312,1,2,15.5232,6.481481481,4,37.3,8.492,0.31,2.4,0.642,0.412164,5.5021,11.89,12.11009426,0.89,1.110094256,5.761226938,7.507837414,17.654344,15,0,0,0,0,0,8.745656,0,0,5.142857143,2.34375,0,0,4.385,0
-0.321,0.103041,18.9354,11.89,15.9979237,0.89,1.110219518,3.985396979,8.644205451,24.382344,21,0.463985264,-0.233565408,0.051470453,-0.12732458,0.175641756,12.577656,1,3,11.07692308,5.024221453,3,63.6,2.021,0.31,2.4,0.642,0.412164,5.5021,11.89,12.11009426,0.89,1.110094256,5.761226938,7.507837414,17.654344,15,0,0,0,0,0,8.745656,0,0,5.142857143,2.34375,0,0,4.385,0
-1.7593,3.09513649,36.4585,11.99635512,16.00078345,0.89,1.110197633,4.174271873,8.263257515,20.706344,20,0.633946807,-0.168417924,-0.218943378,0.072371181,-0.021219868,11.619656,4,6,10.08333333,3.806228374,2,107.22,-0.178,0.31,2.4,0.642,0.412164,5.5021,11.89,12.11009426,0.89,1.110094256,5.761226938,7.507837414,17.654344,15,0,0,0,0,0,8.745656,0,0,5.142857143,2.34375,0,0,4.385,0
-0.8715,0.75951225,16.3836,11.85,15.99893733,0.85,1.150287254,4.114827054,8.941751346,37.51793,31,0.475477323,-0.180776462,-0.005654415,0.010155505,0.011520973,14.46607,2,5,17.3553719,8.022222222,4,113.03,2.855,0.31,2.4,0.642,0.412164,5.5021,11.89,12.11009426,0.89,1.110094256,5.761226938,7.507837414,17.654344,15,0,0,0,0,0,8.745656,0,0,5.142857143,2.34375,0,0,4.385,0
-0.8572,0.73479184,13.1067,11.85,15.99692069,0.85,1.150126648,3.999665834,8.582091998,21.820344,19,0.303139911,-0.095996572,-0.12351025,0.070590134,-0.002566008,9.703656,2,3,9.090909091,4.132653061,2,57.53,1.894,0.31,2.4,0.642,0.412164,5.5021,11.89,12.11009426,0.89,1.110094256,5.761226938,7.507837414,17.654344,15,0,0,0,0,0,8.745656,0,0,5.142857143,2.34375,0,0,4.385,0
-0.8647,0.74770609,20.0852,11.89,15.99692294,0.89,1.110219518,4.108379517,8.563728757,25.347137,22,0.360702186,-0.182992102,0.031368856,-0.001084196,-0.00714124,12.414863,2,4,11.07692308,5.024221453,3,66.4,1.279,3.93,36.6,0.0446,0.00198916,11.623,11.89,14.00307506,0.89,1.110018179,3.191247894,4.142674988,6.620379,6,0.102838773,-0.016237968,-0.035181418,0,0,3.939621,0,1,3,2,0,23.79,0.031,0.01
-0.4306,0.18541636,19.5455,11.85,15.99592472,0.85,1.150304635,3.829352641,11.55616229,47.472688,38,0.191857394,-0.093083286,0.001663348,-0.004273922,-2.29E-04,18.449312,1,2,15.5232,6.481481481,4,37.3,8.492,1.7,33,-0.358,0.128164,8.2613,11.99697344,15.99794118,0.89,1.11,2.666419116,3.111580884,5.229172,6,0.095091147,-0.047545574,0,0,0,4.372828,1,1,2,0,0,20.23,-0.499,0.01
-0.2398,0.05750404,7.2193,11.85,15.99592119,0.85,1.150141702,4.142306384,8.344456678,19.891172,16,0.243842189,-0.090622686,0.007260442,0.014627399,-0.071443796,6.650828,1,5,8.591715976,3.395061728,1,37.3,1.041,1.63,7.52,-0.7069,0.49970761,16.8667,11.99693555,15.99741702,0.9,1.100061186,4.99268493,5.798514342,13.176344,13,0.168022028,-0.089585206,0.005574192,0,0,10.661656,0,1,3.2,1.44,0,9.23,0.526,0.02
-0.6527,0.42601729,8.8585,11.85,15.99591817,0.85,1.150097157,3.809793398,7.741899408,17.924758,15,0.206529557,-0.067961812,-0.020724401,0.013671379,-0.002734283,7.517242,1,1,7.111111111,3.239669421,1,37.3,1.484,0.31,2.4,0.642,0.412164,5.5021,11.89,12.11009426,0.89,1.110094256,5.761226938,7.507837414,17.654344,15,0,0,0,0,0,8.745656,0,0,5.142857143,2.34375,0,0,4.385,0.02
-0.4306,0.18541636,19.5455,11.85,15.99592472,0.85,1.150304635,3.829352641,11.55616229,47.472688,38,0.191857394,-0.093083286,0.001663348,-0.004273922,-2.29E-04,18.449312,1,2,15.5232,6.481481481,4,37.3,8.492,1.15,4.8,1.6172,2.61533584,21.3642,11.99947313,34.97105666,0.89,1.110036685,5.938437168,8.48476227,8.966793,5,0.146240464,-0.109680348,0.036560116,0,0,2.353207,0,0,4,1.333333333,0,0,2.074,0.03
-0.2398,0.05750404,7.2193,11.85,15.99592119,0.85,1.150141702,4.142306384,8.344456678,19.891172,16,0.243842189,-0.090622686,0.007260442,0.014627399,-0.071443796,6.650828,1,5,8.591715976,3.395061728,1,37.3,1.041,1.69,24.3,-0.1076,0.01157776,12.5551,11.89,15.99491513,0.89,1.110018179,3.324247981,4.38342205,8.322758,9,0.083636047,-0.033238011,-0.008580013,0,0,6.559242,1,1,3,2,0,20.23,-0.076,0.03
-0.1924,0.03701776,6.2939,11.85,15.99491841,0.85,1.150204076,4.286785241,10.52857853,33.86993,26,0.130894485,-0.045317388,-0.015547971,-0.004184417,-3.78E-04,11.89007,0,1,11.11111111,4.704,1,17.07,6.832,1.15,4.8,1.6172,2.61533584,21.3642,11.99947313,34.97105666,0.89,1.110036685,5.938437168,8.48476227,8.966793,5,0.146240464,-0.109680348,0.036560116,0,0,2.353207,0,0,4,1.333333333,0,0,2.074,0.04
-0.2398,0.05750404,7.2193,11.85,15.99592119,0.85,1.150141702,4.142306384,8.344456678,19.891172,16,0.243842189,-0.090622686,0.007260442,0.014627399,-0.071443796,6.650828,1,5,8.591715976,3.395061728,1,37.3,1.041,1.7,33,-0.358,0.128164,8.2613,11.99697344,15.99794118,0.89,1.11,2.666419116,3.111580884,5.229172,6,0.095091147,-0.047545574,0,0,0,4.372828,1,1,2,0,0,20.23,-0.499,0.04
-0.9405,0.88454025,20.7725,11.99373199,15.99591718,0.89,1.110074714,3.679870336,5.68032285,12.651551,13,0.333310905,-0.18313872,-0.018038505,0.05671873,-0.022196958,9.866449,1,3,6,3.2,2,52.32,-0.863,1.63,7.52,-0.7069,0.49970761,16.8667,11.99693555,15.99741702,0.9,1.100061186,4.99268493,5.798514342,13.176344,13,0.168022028,-0.089585206,0.005574192,0,0,10.661656,0,1,3.2,1.44,0,9.23,0.526,0.04
0.3865,0.14938225,30.8288,11.85,15.9949179,0.85,1.150156967,3.657359837,8.967554964,29.930309,26,0.231888163,-0.120174776,-0.005374317,0.015650658,-0.00751291,17.149691,0,2,11.07692308,5.671875,3,20.31,2.529,1.69,24.3,-0.1076,0.01157776,12.5551,11.89,15.99491513,0.89,1.110018179,3.324247981,4.38342205,8.322758,9,0.083636047,-0.033238011,-0.008580013,0,0,6.559242,1,1,3,2,0,20.23,-0.076,0.06
-0.4306,0.18541636,19.5455,11.85,15.99592472,0.85,1.150304635,3.829352641,11.55616229,47.472688,38,0.191857394,-0.093083286,0.001663348,-0.004273922,-2.29E-04,18.449312,1,2,15.5232,6.481481481,4,37.3,8.492,1.69,24.3,-0.1076,0.01157776,12.5551,11.89,15.99491513,0.89,1.110018179,3.324247981,4.38342205,8.322758,9,0.083636047,-0.033238011,-0.008580013,0,0,6.559242,1,1,3,2,0,20.23,-0.076,0.06
-0.2398,0.05750404,7.2193,11.85,15.99591867,0.85,1.150097157,4.000650973,7.752531407,16.597965,14,0.259522028,-0.118884667,0.014743989,-0.09752588,0.108402282,7.744035,1,3,7.111111111,3.239669421,1,50.19,0.637,1.7,33,-0.358,0.128164,8.2613,11.99697344,15.99794118,0.89,1.11,2.666419116,3.111580884,5.229172,6,0.095091147,-0.047545574,0,0,0,4.372828,1,1,2,0,0,20.23,-0.499,0.06
-0.7001,0.49014001,9.7839,11.85,15.9969275,0.85,1.150236622,4.309977795,9.21141146,34.15393,28,0.373726911,-0.09777036,-0.037448107,-0.13323322,-0.036952888,13.21007,2,4,14.4099723,6.9632,3,82.25,4.163,1.7,33,-0.358,0.128164,8.2613,11.99697344,15.99794118,0.89,1.11,2.666419116,3.111580884,5.229172,6,0.095091147,-0.047545574,0,0,0,4.372828,1,1,2,0,0,20.23,-0.499,0.06
-1.8073,3.26633329,29.4376,11.99355089,15.99591869,0.89,1.110134442,3.699478771,7.070474559,21.932309,22,0.221655298,-0.105169305,-4.41E-04,-8.51E-04,0.014799018,14.509691,2,3,9,6.125,5,63.32,0.048,1.7,33,-0.358,0.128164,8.2613,11.99697344,15.99794118,0.89,1.11,2.666419116,3.111580884,5.229172,6,0.095091147,-0.047545574,0,0,0,4.372828,1,1,2,0,0,20.23,-0.499,0.06
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