-
Notifications
You must be signed in to change notification settings - Fork 1
/
selwood.txt
36 lines (34 loc) · 12.9 KB
/
selwood.txt
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
Selwood Data Set (31 compounds, 53 properties)
Compound, Activity, ATCH1, ATCH2, ATCH3, ATCH4, ATCH5, ATCH6, ATCH7, ATCH8, ATCH9, ATCH10, DIPV_X, DIPV_Y, DIPV_Z, DIPMOM, ESDL1, ESDL2, ESDL3, ESDL4, ESDL5, ESDL6, ESDL7, ESDL8, ESDL9, ESDL10, NSDL1, NSDL2, NSDL3, NSDL4, NSDL5, NSDL6, NSDL7, NSDL8, NSDL9, NSDL10, DWVOL, SURF_A, MOFI_X, MOFI_Y, MOFI_Z, PEAX_X, PEAX_Y, PEAX_Z, MOL_WT, S8_1DX, S8_1DY, S8_1DZ, S8_1CX, S8_1CY, S8_1CZ, LOGP, M_PNT, SUM_F, SUM_R
K17,<-1*,0.1685,3.86E-02,-8.40E-03,-0.101,3.50E-03,-0.241,-0.2524,0.4188,-0.4125,-0.4043,1.0017,-2.666,-3.28E-02,2.8481,-0.5455,-0.8034,-1.6953,-0.2885,-1.2909,-1.4224,-0.4025,-0.4663,-0.606,-0.3895,7.5333,4.1605,1.099,5.9683,4.0048,1.0283,1.2598,1.4602,0.4934,0.6803,250.4001,314.2267,574.2045,9189.6504,8711.1963,12.8093,0.9522,3.1573,264.3255,6.9012,9.7093,5.3613,5.2365,-5.0591,-0.5692,3.007,62,0.25,-0.23
D30,<-1*,0.26,-0.1477,9.10E-02,-0.1629,0.1116,-0.2877,-0.2148,0.4257,-0.3958,-0.3246,3.1309,-1.3363,0.1914,3.4095,-0.6642,-0.946,-0.9866,-0.4211,-1.0243,-0.7004,-0.4143,-0.93,-0.7845,-0.3444,6.0402,3.4281,1.0804,4.0356,1.2915,1.6839,1.0902,1.8805,0.5986,1.0391,307.8,364.0264,1837.9072,15123.2236,13701.3262,13.6143,1.6903,4.7317,364.3583,9.434,10.5818,6.824,6.4758,-5.4216,-0.9107,3.686,178,0.67,0.16
J19,-0.9,0.1683,3.95E-02,-9.50E-03,-0.1004,2.00E-03,-0.2405,-0.252,0.4176,-0.4135,-0.4033,0.9507,-2.3962,5.87E-02,2.5786,-0.5643,-0.8395,-1.7833,-0.29,-1.3583,-1.4943,-0.4054,-0.4852,-0.6206,-0.3945,6.545,3.6538,1.0581,5.1802,3.4714,1.0043,1.1158,1.437,0.484,0.6736,396.1998,506.6787,793.2323,40830.8164,39243.7344,22.5436,2.2558,3.9062,390.5683,10.8214,18.7441,6.9792,7.1781,-9.5838,-1.5017,7.23,71,0.28,-0.26
A5,-0.88,0.2473,-0.1403,8.76E-02,-0.4688,0.1117,-0.2873,-0.2236,0.4263,-0.3961,-0.3269,2.67E-02,-2.2836,3.6789,4.3301,-1.209,-0.8732,-1.1233,-1.0692,-1.528,-0.8362,-0.5079,-0.4483,-0.5486,-0.3762,1.1601,1.1509,1.0352,2.1675,0.9393,1.0662,0.3733,1.8967,0.5984,0.9381,342.2999,404.4261,3099.5256,21450.8535,18866.4336,14.6589,1.7245,5.7286,436.3102,11.7727,10.6567,5.5288,8.5385,-1.6179,-1.1429,5.73,165,0.52,1.00E-02
J1,-0.85,0.1687,3.91E-02,-9.20E-03,-0.1005,2.70E-03,-0.2403,-0.2521,0.4177,-0.4132,-0.4033,2.1993,-1.7847,-2.44E-02,2.8324,-0.5466,-0.8054,-1.7022,-0.2892,-1.2932,-1.4297,-0.4022,-0.4658,-0.6069,-0.3896,7.6719,4.2388,1.1007,6.0696,4.0671,1.0302,1.2752,1.456,0.4936,0.6788,379.9998,488.0749,766.6057,37378.3047,36572.9805,22.059,0.5074,3.2329,376.5414,17.0896,13.6199,7.0784,11.1982,-4.9646,-1.5653,7.239,81,0.25,-0.23
K18,-0.41,0.1686,3.91E-02,-8.90E-03,-0.1006,2.80E-03,-0.2401,-0.2521,0.4181,-0.4129,-0.4039,0.9936,-2.6456,-1.86E-02,2.8261,-0.5471,-0.803,-1.7001,-0.2896,-1.29,-1.4288,-0.4022,-0.4646,-0.6062,-0.3893,7.7428,4.279,1.102,6.1255,4.1088,1.0315,1.2854,1.4571,0.4939,0.6791,282.8,358.1083,623.5986,13796.0986,13431.9482,15.0923,1.4904,2.9081,292.3795,7.9625,11.8851,5.9513,5.7534,-6.1533,-0.9282,4.065,78,0.25,-0.23
G2,-0.38,0.175,4.08E-02,-5.50E-03,-9.80E-02,9.00E-04,-0.2499,-0.2521,0.426,-0.3994,-0.327,-1.2508,-1.4858,0.3883,1.9806,-7.2024,-3.7462,-1.6017,-5.5173,-4.0391,-1.3249,-1.3459,-0.5084,-0.6027,-0.4706,0.7982,0.9939,0.9135,0.879,0.8228,0.9414,0.3117,1.6498,0.5105,0.8485,327.9999,386.5853,1686.4363,21047.6348,19971.3652,15.4115,1.9195,4.0845,417.2489,11.8036,9.959,6.2589,8.533,-1.2691,-1.2271,5.96,183,0.25,-0.23
L25,-0.04,0.2793,-0.1651,9.69E-02,-0.1478,8.37E-02,-0.2854,-0.1874,0.4173,-0.4015,-0.4013,-1.1208,-8.9224,-3.55E-02,8.9926,-1.2662,-0.4321,-0.8415,-0.6647,-0.6029,-0.6637,-0.5273,-0.2528,-0.4482,-0.3296,0.9945,1.9733,1.2608,2.5997,2.7751,1.2974,0.3577,2.1135,0.7559,0.8496,404.9997,520.9659,808.4082,49091.1367,46927.3906,24.213,2.8889,4.278,406.5678,11.5158,21.1088,7.5424,33.7905,18.2964,0,9.52,79,0.67,0.16
A10,0,0.2621,-0.1435,0.1007,-0.5146,0.1454,-0.2904,-0.217,0.4272,-0.3976,-0.3243,-3.164,1.5843,-2.7014,4.4518,-0.8667,-0.7624,-0.9508,-1.0341,-1.2133,-0.7052,-0.4496,-0.5518,-0.5905,-0.3473,1.1427,1.2053,1.1735,1.1778,0.9469,1.098,0.3793,2.0456,0.6542,0.9685,353.5999,413.6764,3400.438,22357.9707,19442.1465,14.6221,1.6426,5.9303,452.3096,11.7258,10.6374,5.6009,8.5063,-1.6703,-1.4219,5.67,195,0.54,0.22
C11,0.1,0.2593,-0.1462,9.16E-02,-0.1611,0.1105,-0.2882,-0.2125,0.4262,-0.3924,-0.3268,1.1464,6.87E-02,0.7662,1.3806,-18.5242,-10.2312,-0.9389,-8.6129,-2.131,-2.3426,-2.9728,-1.2358,-0.9782,-0.7942,0.9909,1.0505,1.1364,1.6642,1.0084,1.138,0.3681,2.0422,0.6446,0.9576,304.8,355.8019,1894.8627,15368.8545,13607.3057,13.6757,0.9595,5.0251,362.3422,11.7909,9.5562,4.8335,8.5199,-2.0179,1.2512,4.888,212,0.67,-0.23
D23,0.23,0.2589,-0.1469,9.06E-02,-0.1619,0.1104,-0.2877,-0.2135,0.4257,-0.3971,-0.3243,3.4332,0.1762,0.2453,3.4464,-0.7424,-1.0745,-1.0148,-0.4334,-1.0363,-0.6888,-0.4243,-1.0779,-0.8538,-0.336,6.6018,3.5615,1.0783,4.386,1.3004,1.8484,1.1676,1.8164,0.5803,1.0563,280.4,330.7862,1422.5823,10025.04,8799.7803,11.7708,1.2534,4.5915,314.3419,9.2551,8.3913,5.2754,6.3405,-4.3674,1.1964,5.354,227,0.67,0.16
F15,0.3,0.2913,-0.523,0.1274,-0.1442,8.06E-02,-0.2874,-0.226,0.4261,-0.3931,-0.3264,0.9609,-6.1255,-3.303,7.0253,-1.3643,-0.9999,-0.861,-0.858,-0.8798,-0.6758,-0.5146,-0.3688,-0.4993,-0.3427,0.9949,1.1112,1.2251,1.1739,1.0567,1.1252,0.3657,2.2353,0.719,1.046,353.5999,411.7928,1993.354,23754.7051,22894.0762,15.7683,2.5114,3.9863,452.3096,11.6899,9.6063,6.4384,8.4671,-1.2903,-1.7341,5.681,178,0.54,0.23
G4,0.32,0.2325,-0.1373,5.25E-02,-0.2566,7.53E-02,-0.2834,-0.231,0.4267,-0.3976,-0.3281,-3.1042,-2.0453,-1.001,3.8498,-2.0706,-1.3477,-1.3785,-1.8399,-2.3639,-0.9981,-0.6437,-0.455,-0.5623,-0.4129,0.9121,0.9646,0.9486,1.0544,0.8049,0.9603,0.3311,1.7084,0.5357,0.8624,328.7999,395.3694,2776.7034,19569.5352,17354.9766,14.3081,1.8358,5.4702,420.3108,11.7604,10.1024,6.2214,8.5191,-1.4426,-1.0338,7.372,143,0.2,-0.18
G9,0.42,0.2323,-0.2545,6.50E-02,-0.1308,4.01E-02,-0.2751,-0.2319,0.4257,-0.3981,-0.3279,-2.3652,-3.7578,-0.8217,4.5155,-5.2785,-2.0048,-1.6241,-3.5297,-2.5197,-1.1995,-1.1224,-0.4962,-0.5924,-0.4499,0.8166,1.0564,0.9536,0.8935,0.8389,0.9515,0.3178,1.6883,0.5269,0.8613,328.7999,396.1147,1822.8052,20390.8359,19440.9727,15.0954,2.2877,4.0771,420.3108,11.7836,9.9952,6.2577,8.5281,-1.3386,-1.2163,7.372,151,0.2,-0.18
I26,0.43,0.2578,-0.1452,9.11E-02,-0.16,0.1084,-0.2861,-0.2097,0.4245,-0.3937,-0.3248,2.2681,1.3472,0.6614,2.7197,-34.2046,-14.0039,-1.0883,-18.5399,-2.4267,-7.0824,-5.1572,-1.5257,-1.0239,-1.5813,0.9953,1.0579,1.139,1.6811,1.0183,1.137,0.3722,2.0056,0.6292,0.9671,328.2999,380.3823,3064.9253,19326.9492,16851.7227,14.1238,1.8848,5.7771,418.2366,8.622,11.7029,7.8834,5.9993,-5.7537,-1.6195,6.811,173,0.67,0.16
N31,0.48,0.2483,-0.1462,9.18E-02,-0.1634,0.1174,-0.2886,-0.2084,0.3493,-0.3284,-0.15,3.5821,1.7919,0.6987,4.0658,-41.8125,-27.2335,-2.0914,-16.5747,-4.0222,-3.3515,-6.0766,-5.7077,-3.4349,-2.7701,0.9738,1.0278,1.1688,1.6686,0.9694,1.1517,0.3783,2.2232,0.7991,1.0453,216.2,259.5562,1631.9397,5819.5015,4289.1333,8.7625,0.9592,5.352,277.6643,5.6061,7.7776,4.4484,3.8719,-3.7972,0.2244,4.654,170,0.67,0.16
H14,0.77,0.2604,-0.1469,9.17E-02,-0.1623,0.1116,-0.2889,-0.2132,0.4264,-0.3954,-0.3229,2.8977,-0.2785,-1.50E-03,2.9111,-51.0177,-29.8732,-1.5157,-22.46,-4.8865,-4.2065,-7.7191,-4.5312,-2.7104,-1.4855,3.5093,2.201,1.1353,2.9021,1.1461,1.4756,0.7285,2.0959,0.6674,1.0505,328.4999,394.0215,2529.676,19250.0039,17192.373,14.3277,1.6904,5.2696,414.8027,12.9533,10.076,6.4081,9.1197,-1.7659,-1.234,6.18,159,0.67,-0.23
M6,0.82,0.2834,-0.1642,0.1018,-0.1469,8.33E-02,-0.2946,-0.1885,0.4267,-0.3894,-0.3248,0.3801,-8.0741,0.3869,8.0923,-1.0867,-0.4146,-0.7912,-0.6555,-0.5825,-0.5955,-0.495,-0.3911,-0.5061,-0.328,1.1351,5.4842,3.7658,17.2603,18.2373,3.5904,0.3757,5.7846,2.4673,2.1601,320.5999,378.275,1726.7526,20579.1602,19403.0957,15.1625,1.8192,4.1767,419.2213,11.7962,9.9618,6.2654,8.5331,-1.2725,-1.2412,6.994,192,0.67,0.16
L21,0.82,0.2791,-0.1652,9.70E-02,-0.148,8.40E-02,-0.2854,-0.1878,0.4178,-0.4012,-0.4015,-1.1027,-8.9307,-3.16E-02,8.9986,-1.2692,-0.4326,-0.8419,-0.666,-0.6042,-0.6639,-0.5282,-0.253,-0.448,-0.3296,0.9932,1.9648,1.2609,2.587,2.7579,1.2959,0.3571,2.1162,0.7561,0.8497,372.5998,477.4294,765.7248,37097.8516,36119.4805,21.8901,1.1859,3.3963,378.5138,10.7617,18.8944,7.267,30.9758,16.4613,-1.6728,8.47,67,0.67,0.16
E20,0.89,0.2562,-0.1471,8.95E-02,-0.1628,0.1108,-0.2808,-0.2125,0.4181,-0.4063,-0.3998,3.4223,-0.3826,-2.41E-02,3.4437,-0.5128,-0.549,-0.8149,-0.3995,-0.9536,-0.6531,-0.3904,-0.2376,-0.4387,-0.3277,5.8768,3.8047,1.1287,3.7149,1.3436,1.4154,1.0611,2.1902,0.8049,0.8552,340.1999,436.4083,1650.2062,25060.2734,23662.1348,18.3366,1.3418,4.6663,350.4599,10.0295,16.4804,7.1094,6.7639,-8.4629,-1.463,8.466,90,0.67,0.16
B13,0.92,0.2602,-0.1461,9.28E-02,-0.161,0.1113,-0.2898,-0.2132,0.4283,-0.397,-0.3249,-2.3472,5.1618,1.3489,5.8286,-3.6255,-2.3137,-0.7935,-1.7701,-1.0545,-0.8627,-0.8342,-0.6293,-0.6234,-0.4094,1.0239,1.1073,1.2209,1.803,1.0518,1.2257,0.3766,2.4008,0.7563,1.096,331.9999,392.1046,2622.2456,21989.5332,20498.2715,15.2597,2.5703,4.9018,429.7738,12.4982,9.2788,8.4438,8.6865,-1.5737,-1.1706,6.113,208,0.67,-0.23
B8,1.02,0.2601,-0.1466,9.20E-02,-0.1618,0.1112,-0.2894,-0.2138,0.4275,-0.3983,-0.3238,-3.56E-02,3.7144,1.2436,3.9172,-8.4444,-4.9054,-0.8606,-3.9635,-1.4281,-1.3369,-1.5322,-0.8218,-0.7378,-0.5404,0.995,1.063,1.154,1.6896,1.0187,1.1572,0.3685,2.1169,0.6596,1.001,321.5999,386.1144,2267.2917,22328.7871,20831.5391,15.6953,2.1538,4.7621,418.3296,12.714,9.8967,7.28,8.8229,-1.916,-1.5777,6.695,199,0.67,0.16
B27,1.03,0.2601,-0.1468,9.18E-02,-0.1619,0.1113,-0.2886,-0.2141,0.4274,-0.3986,-0.3237,0.4356,2.6107,-1.5316,3.058,-9.8302,-5.5302,-0.8699,-4.666,-1.5162,-1.5364,-1.7318,-0.8566,-0.7574,-0.5798,0.9933,1.0596,1.1476,1.6826,1.0159,1.1507,0.3679,2.0825,0.6477,0.9897,321.5999,385.2724,1846.9785,22716.9297,21426.6191,15.9624,1.8312,4.3473,418.3296,11.1225,11.9605,6.7951,7.1463,-5.9329,-1.2049,6.695,176,0.67,0.16
B29,1.07,0.2612,-0.146,9.26E-02,-0.1612,0.1111,-0.2899,-0.2126,0.4273,-0.3942,-0.3243,-1.084,1.9937,-1.5566,2.7519,-4.1115,-2.6324,-0.7949,-1.9609,-1.1127,-0.8565,-0.9078,-0.6215,-0.6257,-0.4211,1.0158,1.0973,1.2101,1.7782,1.0431,1.2176,0.374,2.3853,0.7541,1.0988,336.0999,401.829,2447.4656,23459.0742,21598.625,15.4201,1.8099,4.903,452.7746,11.1316,11.6704,6.234,7.1444,-5.7897,-1.2802,7.269,192,0.67,0.16
C12,1.13,0.2605,-0.1453,9.25E-02,-0.1603,0.1104,-0.2901,-0.2105,0.4268,-0.3877,-0.3272,-0.7323,0.7748,0.251,1.0952,-3.6273,-2.4015,-0.7832,-1.7172,-1.0703,-0.7893,-0.835,-0.5919,-0.6121,-0.4057,1.0216,1.1065,1.231,1.8079,1.0507,1.2366,0.3772,2.4834,0.801,1.1053,333.7999,385.5332,3188.1543,20791.5469,17782.8633,14.3769,1.0239,6.0164,431.2323,11.8248,11.6162,4.7136,8.5351,-2.2636,1.2017,6.205,246,0.67,-0.23
C16,1.36,0.26,-0.1458,9.23E-02,-0.161,0.1103,-0.2888,-0.2113,0.4268,-0.3906,-0.3264,0.2799,1.084,-0.2142,1.1399,-5.5805,-3.4701,-0.824,-2.6015,-1.2303,-0.9914,-1.1163,-0.697,-0.673,-0.4597,1.0046,1.0785,1.1797,1.7299,1.0307,1.1852,0.3725,2.2456,0.7114,1.0432,332.2999,391.0597,3615.8687,20164.7129,17081.3086,13.9506,1.7554,6.2265,435.2819,10.182,11.9139,6.9458,7.3657,-2.4667,2.2822,6.838,222,0.67,-0.23
L22,1.36,0.2838,-0.1612,0.1127,-9.38E-02,9.95E-02,-0.2808,-0.1818,0.4178,-0.3985,-0.3993,0.4214,-8.0769,-3.05E-02,8.088,-0.9495,-0.738,-1.0875,-2.4801,-3.0831,-1.1205,-0.4709,-0.7914,-0.7384,-0.4324,1.1258,1.941,1.226,4.6949,1.0373,1.2497,0.3897,2.0261,0.6627,0.8511,387.0998,493.8366,1628.6172,39861.3984,38461.7031,21.5989,1.18,4.2919,412.9588,10.7824,18.9532,7.2213,31.3191,16.5005,-1.6306,9.3,81,1.08,1.00E-02
B3,1.4,0.2609,-0.1463,9.23E-02,-0.1616,0.1116,-0.2897,-0.2131,0.4274,-0.3942,-0.3242,0.1077,1.4632,0.4468,1.5337,-5.8408,-3.5819,-0.8313,-2.7471,-1.2534,-1.0284,-1.1591,-0.7395,-0.6892,-0.4688,1.0031,1.078,1.1817,1.7285,1.0289,1.1907,0.3703,2.2705,0.7144,1.0592,320.5999,379.9121,2651.7319,19371.6113,17267.4023,14.2916,1.8139,5.3462,419.2213,11.7737,10.0132,6.2309,8.5327,-1.3552,-1.285,6.994,207,0.67,0.16
E24,1.41,0.2562,-0.1471,8.95E-02,-0.1628,0.1108,-0.2808,-0.2125,0.4181,-0.4063,-0.3998,3.4223,-0.3826,-2.41E-02,3.4437,-0.5128,-0.549,-0.8149,-0.3995,-0.9536,-0.6531,-0.3904,-0.2376,-0.4387,-0.3277,5.8768,3.8047,1.1287,3.7149,1.3436,1.4154,1.0611,2.1902,0.8049,0.8552,340.1999,436.4083,1650.2062,25060.2734,23662.1348,18.3366,1.3418,4.6663,350.4599,10.0295,16.4804,7.1094,6.7639,-8.4629,-1.463,7.408,85,0.67,0.16
B28,1.55,0.2609,-0.1459,9.24E-02,-0.1611,0.1113,-0.2902,-0.2126,0.4274,-0.3938,-0.3243,-0.2955,2.5579,0.462,2.6161,-4.1539,-2.6584,-0.7949,-1.9782,-1.1159,-0.8589,-0.9134,-0.6187,-0.6247,-0.4219,1.0152,1.0966,1.2085,1.7759,1.043,1.2138,0.374,2.3728,0.7509,1.0921,353.9999,421.5355,3010.1609,28906.9922,26566.6621,16.5302,1.8678,5.2789,484.8346,10.5676,13.4492,6.8999,6.8571,-6.6848,-1.2939,7.869,195,0.67,0.16
B7,1.84,0.2373,-0.1369,6.19E-02,-7.60E-02,7.38E-02,-0.2813,-0.2237,0.426,-0.3958,-0.3267,-1.5169,-0.5424,0.4442,1.6711,-1.082,-0.8195,-1.0338,-0.9286,-1.3942,-0.7768,-0.4861,-0.4077,-0.5271,-0.3649,1.0388,1.0965,1.0528,0.9101,0.8766,1.0322,0.3549,1.9231,0.6101,0.9397,313.7999,373.3064,2345.0713,17645.0371,15850.8125,14.0235,1.8648,5.1119,399.2335,11.7825,9.9721,6.257,8.5308,-1.3163,-1.2838,6.755,256,0.51,0.19
*corrected according to the original paper on May 5, 2006