Senyawa Fitting

Senyawa qN1 qC2 qC3 qC4 qC5 qC6 qC7

2 -0.154 0.163 -0.046 0.034 0.021 0.066 0.089
3 -0.18 0.176 -0.046 0.037 0.031 -0.068 0.083
4 -0.409 0.174 -0.048 0.037 0.03 -0.068 0.083
5 -0.189 0.175 -0.049 0.037 0.03 -0.068 0.083
8 -0.189 0.172 -0.048 0.037 0.031 -0.067 0.083
9 -0.189 0.176 -0.049 0.037 0.03 -0.067 0.082
11 -0.16 0.174 -0.045 0.033 0.019 -0.065 0.087
12 -0.155 0.164 -0.046 0.035 0.021 -0.066 0.089
14 -0.155 0.163 -0.045 0.034 0.021 -0.066 0.089
15 -0.16 0.172 -0.045 0.034 0.02 -0.065 0.088
16 -0.187 0.172 -0.047 0.037 0.031 -0.068 0.084
17 -0.187 0.172 -0.048 0.037 0.031 -0.068 0.083
20 -0.155 0.164 -0.046 0.034 0.021 -0.065 0.088
23 -0.186 0.146 -0.053 0.04 0.018 -0.063 0.059
25 -0.215 0.183 -0.078 0.069 -0.056 0.052 -0.033
27 -0.192 0.17 -0.057 0.042 0.015 -0.061 0.058
28 -0.194 0.173 -0.058 0.042 0.015 -0.061 0.057
30 -0.218 0.205 -0.079 0.066 -0.048 0.036 -0.021
31 -0.196 0.164 -0.057 0.039 0.016 -0.073 0.07
33 -0.193 0.172 -0.057 0.042 0.015 -0.061 0.057
34 -0.192 0.174 -0.057 0.043 0.011 -0.055 0.038
35 -0.19 0.173 -0.052 0.04 0.021 -0.062 0.052
36 -0.189 0.172 -0.048 0.039 0.032 -0.067 0.083

Senyawa Uji
Senyawa qN1 qC2 qC3 qC4 qC5 qC6 qC7
1 -0.181 0.148 -0.044 0.035 0.033 -0.069 0.085
6 -0.186 0.163 -0.048 0.039 0.033 -0.068 0.086
7 -0.189 0.179 -0.049 0.036 0.029 -0.067 0.082
10 -0.187 0.172 -0.047 0.037 0.031 -0.067 0.083
13 -0.189 0.176 -0.049 0.037 0.03 -0.067 0.083
21 -0.203 0.199 -0.074 0.074 -0.07 0.209 -0.086
22 -0.188 0.174 -0.049 0.037 0.03 -0.068 0.083
26 -0.178 0.172 -0.061 0.046 -0.001 -0.041 0.045
29 -0.208 0.191 -0.08 0.064 -0.048 0.023 -0.015
32 -0.178 0.17 -0.06 0.049 0 -0.04 0.046

Model 1
(Constant) qN1 qC2 qC3 qC4 qC5 qC6 qC7

-33.201 -0.053 14.904 407.090 123.958 -170.614 0.914 219.805

Model 2
(Constant) qC2 qC3 qC4 qC5 qC6 qC7 qC8

-33.014 14.812 408.946 124.144 -172.105 0.906 219.872 58.714

 Model 3
(Constant) qC2 qC3 qC4 qC5 qC6 qC7 qC8
Senyawa
1 -32.915 14.247 405.838 120.450 -173.401 0.963 222.631 59.542
6 -32.915 14.247 405.838 120.450 -173.401 0.963 222.631 59.542
7 -32.915 14.247 405.838 120.450 -173.401 0.963 222.631 59.542
10 -32.915 14.247 405.838 120.450 -173.401 0.963 222.631 59.542
13 -32.915 14.247 405.838 120.450 -173.401 0.963 222.631 59.542
21 -32.915 14.247 405.838 120.450 -173.401 0.963 222.631 59.542
22 -32.915 14.247 405.838 120.450 -173.401 0.963 222.631 59.542
26 -32.915 14.247 405.838 120.450 -173.401 0.963 222.631 59.542
29 -32.915 14.247 405.838 120.450 -173.401 0.963 222.631 59.542
32 -32.915 14.247 405.838 120.450 -173.401 0.963 222.631 59.542

Model 4
(Constant) qC2 qC3 qC4 qC5 qC6 qC7 qC8
1 -34.217 15.532 386.195 102.989 -167.617 1.100 222.574 60.572
6 -34.217 15.532 386.195 102.989 -167.617 1.100 222.574 60.572
7 -34.217 15.532 386.195 102.989 -167.617 1.100 222.574 60.572
10 -34.217 15.532 386.195 102.989 -167.617 1.100 222.574 60.572
13 -34.217 15.532 386.195 102.989 -167.617 1.100 222.574 60.572
21 -34.217 15.532 386.195 102.989 -167.617 1.100 222.574 60.572
22 -34.217 15.532 386.195 102.989 -167.617 1.100 222.574 60.572
26 -34.217 15.532 386.195 102.989 -167.617 1.100 222.574 60.572
29 -34.217 15.532 386.195 102.989 -167.617 1.100 222.574 60.572
32 -34.217 15.532 386.195 102.989 -167.617 1.100 222.574 60.572

Model 5
(Constant) qC2 qC3 qC4 qC5 qC7 qC8 qC9
1 -37.225 16.380 372.433 98.154 -148.243 219.211 61.664 -7.803
6 -37.225 16.380 372.433 98.154 -148.243 219.211 61.664 -7.803
7 -37.225 16.380 372.433 98.154 -148.243 219.211 61.664 -7.803
10 -37.225 16.380 372.433 98.154 -148.243 219.211 61.664 -7.803
13 -37.225 16.380 372.433 98.154 -148.243 219.211 61.664 -7.803
21 -37.225 16.380 372.433 98.154 -148.243 219.211 61.664 -7.803
22 -37.225 16.380 372.433 98.154 -148.243 219.211 61.664 -7.803
26 -37.225 16.380 372.433 98.154 -148.243 219.211 61.664 -7.803
29 -37.225 16.380 372.433 98.154 -148.243 219.211 61.664 -7.803
32 -37.225 16.380 372.433 98.154 -148.243 219.211 61.664 -7.803

Model 6
(Constant) qC2 qC3 qC4 qC5 qC7 qC8 qC9
1 -43.500 18.701 339.204 109.069 -95.357 216.269 65.883 -2.577
6 -43.500 18.701 339.204 109.069 -95.357 216.269 65.883 -2.577
7 -43.500 18.701 339.204 109.069 -95.357 216.269 65.883 -2.577
10 -43.500 18.701 339.204 109.069 -95.357 216.269 65.883 -2.577
13 -43.500 18.701 339.204 109.069 -95.357 216.269 65.883 -2.577
21 -43.500 18.701 339.204 109.069 -95.357 216.269 65.883 -2.577
22 -43.500 18.701 339.204 109.069 -95.357 216.269 65.883 -2.577
26 -43.500 18.701 339.204 109.069 -95.357 216.269 65.883 -2.577
29 -43.500 18.701 339.204 109.069 -95.357 216.269 65.883 -2.577
32 -43.500 18.701 339.204 109.069 -95.357 216.269 65.883 -2.577
qC8 qC9 qC10 Approx(A) Grid (A) Vvdw E.Hidrasi LogP Refractivit Polarisabili
-0.283 0.419 0.025 409.06 531.32 869.39 -11.7 1.42 93.64 32.24
-0.239 0.411 -0.006 382.09 505.86 814.64 -13.45 -0.32 84.5 29.4
-0.237 0.409 -0.007 398.39 514.9 839.53 -13.18 -0.07 89.67 31.76
-0.238 0.409 -0.007 396.29 522.97 853.43 -13.92 0.07 90.15 31.53
-0.237 0.408 -0.007 499.61 611.15 1018.86 -14.48 -0.48 106.64 37.35
-0.238 0.409 -0.007 423.06 545.92 891.85 -19.02 0.39 95.25 32.88
-0.283 0.417 0.026 418.64 550.6 906.37 -21.25 -0.63 96.86 33.51
-0.282 0.418 0.025 429.46 554.53 909.27 -23.9 -0.63 96.86 33.51
-0.282 0.418 0.025 471.33 590.86 971.66 -18.74 -0.6 101.62 35.35
-0.282 0.417 0.026 420.3 562.22 928.62 -25.92 -1.66 98.46 34.15
-0.238 0.41 -0.007 482.16 599.15 992.38 -24.85 -1.63 103.23 35.99
-0.237 0.41 -0.007 521.03 629.67 1051.48 -19.19 -1.6 108 37.82
-0.28 0.419 0.025 474.39 589.32 973.01 -19.01 -0.6 101.62 35.35
-0.138 0.362 0.004 268.13 340.26 525.24 -7.72 0.83 53.32 18.38
0.082 -0.146 0.169 467.67 588.99 955.36 -16.84 0.15 99.33 34.71
-0.138 0.361 0.004 367.9 484.38 788.39 -9.58 2.03 87.64 29.68
-0.137 0.36 0.004 411.98 548.89 926.07 -17.56 1.11 104.15 35.79
0.045 -0.083 0.146 417.34 534.3 893.37 -28.66 -2.65 96.13 32.94
-0.146 0.189 0.045 379.94 513.07 843.23 -19.65 -0.71 92.8 31.67
-0.137 0.36 0.004 387.82 509.68 829.92 -21.75 -0.02 90.86 30.96
-0.089 0.345 0.008 540.17 704.73 1185.29 -32.84 -0.93 132.9 45.37
-0.113 0.369 -0.002 438.45 541.61 886.48 -24.12 -0.3 95.83 32.81
-0.236 0.409 -0.006 460.56 584.9 970.94 -21.45 -0.22 101.25 35.44

qC8 qC9 qC10 Approx(A) Grid (A) Vvdw E.Hidrasi LogP Refractivit Polarisabili
-0.238 0.411 -0.007 308.91 391.52 606.65 -10.39 0.21 59.32 20.94
-0.235 0.409 -0.007 466.7 574.43 934.81 -18.16 0.6 99.86 34.08
-0.238 0.409 -0.006 416.03 551.22 904.31 -17.5 -0.3 97.19 33.59
-0.237 0.409 -0.007 438.97 557.7 910.18 -25.1 -0.63 96.86 33.51
-0.238 0.409 -0.007 453.92 571.15 942.11 -16.69 0.54 99.53 34.71
0.13 0.262 0.056 456.35 549.04 912.12 -20.17 -0.46 100.29 34.81
-0.238 0.41 -0.007 429.99 559.41 907.71 -24.65 -0.63 96.86 33.51
-0.124 0.352 0.038 439.22 544.14 909.86 -4.85 1.81 97.08 33.44
0.029 -0.035 0.138 400.9 512.14 817.04 -16.75 0.88 89.18 30.32
-0.124 0.352 0.039 610.91 717.08 1199.26 -6.83 -0.67 119.17 42.22

qC8 qC9 qC10 Approx Grid E.Hidrasi logP Refractivity Mr HOMO

58.816 -9.887 -36.418 -0.048 0.063 -0.050 -0.318 0.015 -0.038 -6.338

qC9 qC10 Approx Grid E.Hidrasi logP Refractivity Mr HOMO LUMO

-10.063 -37.139 -0.047 0.063 -0.050 -0.317 0.016 -0.038 -6.340 0.212
qC9 qC10 Approx Grid E.Hidrasi logP Refractivity Mr HOMO dipol

-9.938 -37.329 -0.048 0.064 -0.050 -0.329 0.015 -0.039 -6.340 -0.093
-9.938 -37.329 -0.048 0.064 -0.050 -0.329 0.015 -0.039 -6.340 -0.093
-9.938 -37.329 -0.048 0.064 -0.050 -0.329 0.015 -0.039 -6.340 -0.093
-9.938 -37.329 -0.048 0.064 -0.050 -0.329 0.015 -0.039 -6.340 -0.093
-9.938 -37.329 -0.048 0.064 -0.050 -0.329 0.015 -0.039 -6.340 -0.093
-9.938 -37.329 -0.048 0.064 -0.050 -0.329 0.015 -0.039 -6.340 -0.093
-9.938 -37.329 -0.048 0.064 -0.050 -0.329 0.015 -0.039 -6.340 -0.093
-9.938 -37.329 -0.048 0.064 -0.050 -0.329 0.015 -0.039 -6.340 -0.093
-9.938 -37.329 -0.048 0.064 -0.050 -0.329 0.015 -0.039 -6.340 -0.093
-9.938 -37.329 -0.048 0.064 -0.050 -0.329 0.015 -0.039 -6.340 -0.093

qC9 qC10 Approx Grid E.Hidrasi logP Mr HOMO dipol

-9.171 -34.316 -0.049 0.067 -0.048 -0.324 -0.037 -6.394 -0.097
-9.171 -34.316 -0.049 0.067 -0.048 -0.324 -0.037 -6.394 -0.097
-9.171 -34.316 -0.049 0.067 -0.048 -0.324 -0.037 -6.394 -0.097
-9.171 -34.316 -0.049 0.067 -0.048 -0.324 -0.037 -6.394 -0.097
-9.171 -34.316 -0.049 0.067 -0.048 -0.324 -0.037 -6.394 -0.097
-9.171 -34.316 -0.049 0.067 -0.048 -0.324 -0.037 -6.394 -0.097
-9.171 -34.316 -0.049 0.067 -0.048 -0.324 -0.037 -6.394 -0.097
-9.171 -34.316 -0.049 0.067 -0.048 -0.324 -0.037 -6.394 -0.097
-9.171 -34.316 -0.049 0.067 -0.048 -0.324 -0.037 -6.394 -0.097
-9.171 -34.316 -0.049 0.067 -0.048 -0.324 -0.037 -6.394 -0.097

qC10 Approx Grid E.Hidrasi logP Mr HOMO dipol

-25.272 -0.050 0.068 -0.044 -0.330 -0.037 -6.615 -0.107
-25.272 -0.050 0.068 -0.044 -0.330 -0.037 -6.615 -0.107
-25.272 -0.050 0.068 -0.044 -0.330 -0.037 -6.615 -0.107
-25.272 -0.050 0.068 -0.044 -0.330 -0.037 -6.615 -0.107
-25.272 -0.050 0.068 -0.044 -0.330 -0.037 -6.615 -0.107
-25.272 -0.050 0.068 -0.044 -0.330 -0.037 -6.615 -0.107
-25.272 -0.050 0.068 -0.044 -0.330 -0.037 -6.615 -0.107
-25.272 -0.050 0.068 -0.044 -0.330 -0.037 -6.615 -0.107
-25.272 -0.050 0.068 -0.044 -0.330 -0.037 -6.615 -0.107
-25.272 -0.050 0.068 -0.044 -0.330 -0.037 -6.615 -0.107

Approx Grid E.Hidrasi logP Mr HOMO dipol

-0.053 0.070 -0.030 -0.395 -0.037 -6.826 -0.130
-0.053 0.070 -0.030 -0.395 -0.037 -6.826 -0.130
-0.053 0.070 -0.030 -0.395 -0.037 -6.826 -0.130
-0.053 0.070 -0.030 -0.395 -0.037 -6.826 -0.130
-0.053 0.070 -0.030 -0.395 -0.037 -6.826 -0.130
-0.053 0.070 -0.030 -0.395 -0.037 -6.826 -0.130
-0.053 0.070 -0.030 -0.395 -0.037 -6.826 -0.130
-0.053 0.070 -0.030 -0.395 -0.037 -6.826 -0.130
-0.053 0.070 -0.030 -0.395 -0.037 -6.826 -0.130
-0.053 0.070 -0.030 -0.395 -0.037 -6.826 -0.130
Mr HOMO LUMO dipol LogIC50
291.31 -8.163655 0.277895 2.107 5.28
281.27 -7.964829 0.258023 4.315 5.72
297.33 -8.179484 0.223114 6.099 5.47
292.29 -8.152106 0.235706 5.126 5.39
348.36 -8.273509 0.131395 6.687 5.85
307.31 -8.156876 0.249179 3.796 5.8
323.3 -8.044445 0.353829 0.962 5.43
323.3 -8.088541 0.287671 1.717 5.62
337.33 -8.164189 0.264891 1.326 6.05
339.3 -8.065037 0.353889 3.242 6.52
353.33 -8.190396 0.213862 3.918 6.15
367.36 -8.189482 0.218909 5.594 5.31
337.33 -8.073267 0.190948 3.923 4
159.19 -7.90117 0.536103 2.122 4
321.33 -7.955138 -0.064474 3.514 4
247.3 -7.86289 0.522341 2.143 4
314.34 -7.831665 0.339851 2.37 4
310.31 -8.019017 0.10764 3.289 4
278.31 -7.312525 0.662146 2.746 4
279.3 -7.853743 0.535251 1.638 5.13
413.43 -7.838149 0.491861 1.383 5.66
304.3 -7.958293 0.322553 3.616 5.52
351.32 -8.213242 0.198514 5.288 5.57

Mr HOMO LUMO dipol LogIC50 LogICPred3 PRESS Pred4

203.2 -8.230113 0.203466 4.329 4 6.15840220637 4.6587 6.144303
336.3 -8.370749 -0.112403 6.062 5.92 6.21976362252 0.089858 6.194137
306.32 -7.78608 0.308499 5.108 5.46 3.99177847603 2.155674 3.975264
323.3 -8.190253 0.220202 3.593 5.49 6.63495618099 1.310925 6.605726
321.33 -8.163532 0.243925 3.809 5.55 5.25520903551 0.086902 5.261197
348.19 -8.050304 -0.108817 4.171 4 -1.9183899599 35.02734 -2.148846
323.3 -8.163725 0.223629 5.827 5.64 6.10083647888 0.21237 6.110142
289.33 -8.013288 0.396774 2.34 4 2.37643734401 2.635956 2.440051
263.3 -8.075351 0.46109 1.527 4 3.23936148946 0.578571 3.286589
405.41 -7.95749 0.465411 4.961 4 2.09548598923 3.627174 2.235424
50.38347
Model 7
LUMO dipol (Constant) qC2 qC3
Senyawa
0.203 -0.089 1 -44.525 20.182 358.025
6 -44.525 20.182 358.025
7 -44.525 20.182 358.025
dipol -44.525 20.182 358.025
10
-0.088 13 -44.525 20.182 358.025
21 -44.525 20.182 358.025
22 -44.525 20.182 358.025
-44.525 20.182 358.025
26
29 -44.525 20.182 358.025
32 -44.525 20.182 358.025

Model 8
(Constant) qC2 qC3
1 -44.363 21.597 359.632
6 -44.363 21.597 359.632
7 -44.363 21.597 359.632
10 -44.363 21.597 359.632
13 -44.363 21.597 359.632
21 -44.363 21.597 359.632
22 -44.363 21.597 359.632
26 -44.363 21.597 359.632
29 -44.363 21.597 359.632
32 -44.363 21.597 359.632

Model 9
(Constant) qC3 qC4
1 -43.470 315.324 135.296
6 -43.470 315.324 135.296
7 -43.470 315.324 135.296
10 -43.470 315.324 135.296
13 -43.470 315.324 135.296
21 -43.470 315.324 135.296
22 -43.470 315.324 135.296
26 -43.470 315.324 135.296
29 -43.470 315.324 135.296
32 -43.470 315.324 135.296

Model 10
(Constant) qC3 qC4
1 -39.349 305.115 63.688
6 -39.349 305.115 63.688
7 -39.349 305.115 63.688
10 -39.349 305.115 63.688
13 -39.349 305.115 63.688
21 -39.349 305.115 63.688
22 -39.349 305.115 63.688
26 -39.349 305.115 63.688
29 -39.349 305.115 63.688
32 -39.349 305.115 63.688
 Model 11
(Constant) qC3 qC5
1 -41.865 267.524 -113.821
6 -41.865 267.524 -113.821
7 -41.865 267.524 -113.821
10 -41.865 267.524 -113.821
13 -41.865 267.524 -113.821
21 -41.865 267.524 -113.821
22 -41.865 267.524 -113.821
26 -41.865 267.524 -113.821
29 -41.865 267.524 -113.821
32 -41.865 267.524 -113.821
PRESS Pred5 PRESS Pred6 PRESS Pred7 PRESS Pred8 PRESS Pred9
4.598037 6.156506 4.650517 6.105216 4.431933 5.983895 3.935839 5.934695 3.743046 6.187625
0.075151 6.220251 0.09015 6.236635 0.100258 6.247093 0.10699 6.143661 0.050024 6.233667
2.20444 3.917319 2.379866 3.827026 2.666603 3.874206 2.514742 3.762835 2.880368 3.738616
1.244844 6.585408 1.199919 6.495607 1.011246 6.44381 0.909754 6.312801 0.677001 6.283041
0.083407 5.272236 0.077153 5.226321 0.104768 5.156842 0.154573 5.118974 0.185783 4.988892
37.8083 -2.939026 48.15008 -4.190165 67.07881 -3.813659 61.05327 -3.615563 57.99679 -3.298648
0.221034 6.08661 0.199461 5.991702 0.123694 6.009936 0.136853 5.776103 0.018524 5.889602
2.43344 2.542342 2.124767 2.842692 1.339361 3.055535 0.892014 3.258443 0.549907 3.142548
0.508956 3.336877 0.439732 3.30329 0.485405 3.285697 0.510228 3.180646 0.671342 3.123369
3.11373 2.2683 2.998786 2.650301 1.821686 3.145606 0.72999 3.51826 0.232073 3.47762
52.29134 62.31043 79.16376 70.94426 67.00486

qC4 qC5 qC7 qC8 Approx Grid E.Hidrasi logP Mr HOMO

147.004 -119.584 242.333 71.123 -0.054 0.073 -0.032 -0.426 -0.041 -6.655
147.004 -119.584 242.333 71.123 -0.054 0.073 -0.032 -0.426 -0.041 -6.655
147.004 -119.584 242.333 71.123 -0.054 0.073 -0.032 -0.426 -0.041 -6.655
147.004 -119.584 242.333 71.123 -0.054 0.073 -0.032 -0.426 -0.041 -6.655

147.004 -119.584 242.333 71.123 -0.054 0.073 -0.032 -0.426 -0.041 -6.655
147.004 -119.584 242.333 71.123 -0.054 0.073 -0.032 -0.426 -0.041 -6.655
 147.004 -119.584 242.333 71.123 -0.054 0.073 -0.032 -0.426 -0.041 -6.655
147.004 -119.584 242.333 71.123 -0.054 0.073 -0.032 -0.426 -0.041 -6.655

147.004 -119.584 242.333 71.123 -0.054 0.073 -0.032 -0.426 -0.041 -6.655
147.004 -119.584 242.333 71.123 -0.054 0.073 -0.032 -0.426 -0.041 -6.655

qC4 qC5 qC7 qC8 Approx Grid logP Mr HOMO dipol

139.365 -119.024 245.418 73.542 -0.054 0.070 -0.503 -0.033 -6.744 -0.150
139.365 -119.024 245.418 73.542 -0.054 0.070 -0.503 -0.033 -6.744 -0.150
139.365 -119.024 245.418 73.542 -0.054 0.070 -0.503 -0.033 -6.744 -0.150
139.365 -119.024 245.418 73.542 -0.054 0.070 -0.503 -0.033 -6.744 -0.150
139.365 -119.024 245.418 73.542 -0.054 0.070 -0.503 -0.033 -6.744 -0.150
139.365 -119.024 245.418 73.542 -0.054 0.070 -0.503 -0.033 -6.744 -0.150
139.365 -119.024 245.418 73.542 -0.054 0.070 -0.503 -0.033 -6.744 -0.150
139.365 -119.024 245.418 73.542 -0.054 0.070 -0.503 -0.033 -6.744 -0.150
139.365 -119.024 245.418 73.542 -0.054 0.070 -0.503 -0.033 -6.744 -0.150
139.365 -119.024 245.418 73.542 -0.054 0.070 -0.503 -0.033 -6.744 -0.150

qC5 qC7 qC8 Approx Grid logP Mr HOMO dipol

-100.830 218.936 66.267 -0.059 0.073 -0.559 -0.032 -6.804 -0.123
-100.830 218.936 66.267 -0.059 0.073 -0.559 -0.032 -6.804 -0.123
-100.830 218.936 66.267 -0.059 0.073 -0.559 -0.032 -6.804 -0.123
-100.830 218.936 66.267 -0.059 0.073 -0.559 -0.032 -6.804 -0.123
-100.830 218.936 66.267 -0.059 0.073 -0.559 -0.032 -6.804 -0.123
-100.830 218.936 66.267 -0.059 0.073 -0.559 -0.032 -6.804 -0.123
-100.830 218.936 66.267 -0.059 0.073 -0.559 -0.032 -6.804 -0.123
-100.830 218.936 66.267 -0.059 0.073 -0.559 -0.032 -6.804 -0.123
-100.830 218.936 66.267 -0.059 0.073 -0.559 -0.032 -6.804 -0.123
-100.830 218.936 66.267 -0.059 0.073 -0.559 -0.032 -6.804 -0.123

qC5 qC7 qC8 Approx Grid logP Mr HOMO

-110.700 203.542 64.762 -0.061 0.074 -0.529 -0.031 -6.656
-110.700 203.542 64.762 -0.061 0.074 -0.529 -0.031 -6.656
-110.700 203.542 64.762 -0.061 0.074 -0.529 -0.031 -6.656
-110.700 203.542 64.762 -0.061 0.074 -0.529 -0.031 -6.656
-110.700 203.542 64.762 -0.061 0.074 -0.529 -0.031 -6.656
-110.700 203.542 64.762 -0.061 0.074 -0.529 -0.031 -6.656
-110.700 203.542 64.762 -0.061 0.074 -0.529 -0.031 -6.656
-110.700 203.542 64.762 -0.061 0.074 -0.529 -0.031 -6.656
-110.700 203.542 64.762 -0.061 0.074 -0.529 -0.031 -6.656
-110.700 203.542 64.762 -0.061 0.074 -0.529 -0.031 -6.656
qC7 qC8 Approx Grid logP Mr HOMO
199.074 65.140 -0.061 0.074 -0.543 -0.031 -7.108
199.074 65.140 -0.061 0.074 -0.543 -0.031 -7.108
199.074 65.140 -0.061 0.074 -0.543 -0.031 -7.108
199.074 65.140 -0.061 0.074 -0.543 -0.031 -7.108
199.074 65.140 -0.061 0.074 -0.543 -0.031 -7.108
199.074 65.140 -0.061 0.074 -0.543 -0.031 -7.108
199.074 65.140 -0.061 0.074 -0.543 -0.031 -7.108
199.074 65.140 -0.061 0.074 -0.543 -0.031 -7.108
199.074 65.140 -0.061 0.074 -0.543 -0.031 -7.108
199.074 65.140 -0.061 0.074 -0.543 -0.031 -7.108
PRESS Pred10 PRESS Pred11 PRESS
4.785704 6.210611 4.886803 6.187688 4.785979
0.098387 6.152533 0.054071 6.061742 0.020091
2.963163 3.991951 2.155167 3.896449 2.444691
0.628914 6.122749 0.400371 6.073316 0.340258
0.314842 4.906823 0.413677 4.903074 0.418513
53.27027 -2.718555 45.13899 -2.947676 48.27021
0.062301 6.06009 0.176476 6.073224 0.187683
0.735223 3.116488 0.780593 3.216128 0.614456
0.768482 3.051417 0.89981 3.231334 0.590847
0.272881 3.363037 0.405722 3.219218 0.609621
63.90017 55.31167 58.28235

dipol

-0.100
-0.100
-0.100
-0.100

-0.100
-0.100
-0.100
-0.100

-0.100
-0.100
 Std. Error of
Variabel Model R R Square the Estimate
dipol, qC4, Refractivity, logP, HOMO, qN1, qC6, qC2, LUMO, 1
E.Hidrasi, qC10, Approx, qC8, qC3, qC9, Mr, Grid, qC7, qC5
.971a 0.944 0.53548
dipol, qC4, Refractivity, logP, HOMO, qC6, qC2, LUMO, E.Hidrasi, 2
qC10, Approx, qC8, qC3, qC9, Mr, Grid, qC7, qC5
.971b 0.944 0.46376
dipol, qC4, Refractivity, logP, HOMO, qC6, qC2, E.Hidrasi, qC10, 3
Approx, qC8, qC3, qC9, Mr, Grid, qC7, qC5
.971c 0.944 0.41513
dipol, qC4, logP, HOMO, qC6, qC2, E.Hidrasi, qC10, Approx, qC8, 4
qC3, qC9, Mr, Grid, qC7, qC5
.971d 0.943 0.37941
dipol, qC4, logP, HOMO, qC2, E.Hidrasi, qC10, Approx, qC8, qC3, 5
qC9, Mr, Grid, qC7, qC5
.971e 0.943 0.35319
dipol, qC4, logP, HOMO, qC2, E.Hidrasi, Approx, qC8, qC3, qC9, 6
Mr, Grid, qC7, qC5
.970f 0.942 0.33363
dipol, qC4, logP, HOMO, qC2, E.Hidrasi, Approx, qC8, qC3, Mr, 7
Grid, qC7, qC5
.969g 0.939 0.32167
dipol, qC4, logP, HOMO, qC2, Approx, qC8, qC3, Mr, Grid, qC7, 8
qC5
.967h 0.935 0.31503
dipol, qC4, logP, HOMO, Approx, qC8, qC3, Mr, Grid, qC7, qC5 9
.960i 0.923 0.32774
qC4, logP, HOMO, Approx, qC8, qC3, Mr, Grid, qC7, qC5 10
.951j 0.904 0.34891
k. Predictors: (Constant), logP, HOMO, Approx, qC8, qC3, Mr, 11
Grid, qC7, qC5
.947k 0.897 0.34833

ANOVAa
Sum of
Model Squares df
1 Regression 14.397 19

Residual 0.860 3
Total 15.257 22
2 Regression 14.397 18

Residual 0.860 4
Total 15.257 22
3 Regression 14.396 17

Residual 0.862 5

Total 15.257 22
4 Regression 14.394 16

Residual 0.864 6
Total 15.257 22
5 Regression 14.384 15

Residual 0.873 7
Total 15.257 22
6 Regression 14.367 14

Residual 0.890 8
Total 15.257 22
7 Regression 14.326 13

Residual 0.931 9
Total 15.257 22
8 Regression 14.265 12

Residual 0.992 10
Total 15.257 22
9 Regression 14.076 11

Residual 1.182 11
Total 15.257 22

10 Regression 13.797 10

Residual 1.461 12
Total 15.257 22
11 Regression 13.680 9

Residual 1.577 13
Total 15.257 22
a. Dependent Variable: LogIC50
b. Predictors: (Constant), dipol, qC4, Refractivity, logP, HOMO, qN1, q
E.Hidrasi, qC10, Approx, qC8, qC3, qC9, Mr, Grid, qC7, qC5
c. Predictors: (Constant), dipol, qC4, Refractivity, logP, HOMO, qC6, q
qC10, Approx, qC8, qC3, qC9, Mr, Grid, qC7, qC5
d. Predictors: (Constant), dipol, qC4, Refractivity, logP, HOMO, qC6, q
Approx, qC8, qC3, qC9, Mr, Grid, qC7, qC5
e. Predictors: (Constant), dipol, qC4, logP, HOMO, qC6, qC2, E.Hidra
qC3, qC9, Mr, Grid, qC7, qC5
f. Predictors: (Constant), dipol, qC4, logP, HOMO, qC2, E.Hidrasi, qC
qC9, Mr, Grid, qC7, qC5
g. Predictors: (Constant), dipol, qC4, logP, HOMO, qC2, E.Hidrasi, Ap
Mr, Grid, qC7, qC5
h. Predictors: (Constant), dipol, qC4, logP, HOMO, qC2, E.Hidrasi, Ap
Grid, qC7, qC5
i. Predictors: (Constant), dipol, qC4, logP, HOMO, qC2, Approx, qC8,
qC5
j. Predictors: (Constant), dipol, qC4, logP, HOMO, Approx, qC8, qC3,
k. Predictors: (Constant), qC4, logP, HOMO, Approx, qC8, qC3, Mr, G
l. Predictors: (Constant), logP, HOMO, Approx, qC8, qC3, Mr, Grid, qC
 Model Summaryl

Ftabel Fhttung df1 df2 Fhitung/Ftabel PRESS

26.7188 2.643 19 3 0.099

14.0795 3.719 18 4 0.264
9.64287 4.914 17 5 0.510 50.38
7.51857 6.249 16 6 0.831 52.29
6.31433 7.688 15 7 1.217 62.31
5.55887 9.219 14 8 1.658 79.16
10.650
5.05451 13 9 2.107 70.94
4.70587 11.978 12 10 2.545 67.00
4.46244 11.913 11 11 2.670 63.90
4.29605 11.333 10 12 2.638 55.31
4.19108 12.528 9 13 2.989 58.28

ANOVAa
Mean
Square F Sig.
0.758 .230b

0.287
 0.800 .106c

0.215

0.847 .043d

0.172

0.900 .016e

0.144

0.959 .006f

0.125

1.026 .002g

0.111

1.102 .001h

0.103

1.189 .000i

0.099

1.280 .000j

0.107

1.380 .000k

0.122

1.520 .000l

0.121

activity, logP, HOMO, qN1, qC6, qC2, LUMO,

Mr, Grid, qC7, qC5
activity, logP, HOMO, qC6, qC2, LUMO, E.Hidrasi,
qC7, qC5
activity, logP, HOMO, qC6, qC2, E.Hidrasi, qC10,
C5
, HOMO, qC6, qC2, E.Hidrasi, qC10, Approx, qC8,
HOMO, qC2, E.Hidrasi, qC10, Approx, qC8, qC3,
, HOMO, qC2, E.Hidrasi, Approx, qC8, qC3, qC9,
, HOMO, qC2, E.Hidrasi, Approx, qC8, qC3, Mr,
HOMO, qC2, Approx, qC8, qC3, Mr, Grid, qC7,
HOMO, Approx, qC8, qC3, Mr, Grid, qC7, qC5
MO, Approx, qC8, qC3, Mr, Grid, qC7, qC5
prox, qC8, qC3, Mr, Grid, qC7, qC5
 Coefficientsa
Standardiz
ed
Unstandardized Coefficient 95.0% Confidence
Coefficients s Interval for B

Lower Upper
Model B Std. Error Beta t Sig. Bound Bound
1 (Constant) -33.201 41.239 -0.805 0.480 -164.442 98.041

qN1 -0.053 3.469 -0.003 -0.015 0.989 -11.093 10.986

qC2 14.904 34.286 0.183 0.435 0.693 -94.209 124.017

qC3 407.090 334.911 4.587 1.216 0.311 -658.745 1472.925

qC4 123.958 271.953 1.354 0.456 0.679 -741.519 989.435

qC5 -170.614 285.127 -4.623 -0.598 0.592 -1078.014 736.786

qC6 0.914 6.345 0.044 0.144 0.895 -19.278 21.106

qC7 219.805 142.007 8.707 1.548 0.219 -232.126 671.736

qC8 58.816 43.174 7.176 1.362 0.266 -78.584 196.215

qC9 -9.887 27.811 -1.817 -0.355 0.746 -98.394 78.621

qC10 -36.418 128.653 -2.005 -0.283 0.796 -445.849 373.013

Approx -0.048 0.029 -3.310 -1.625 0.203 -0.141 0.046

Grid 0.063 0.051 5.087 1.252 0.299 -0.098 0.224
E.Hidrasi -0.050 0.096 -0.366 -0.521 0.638 -0.354 0.254
logP -0.318 0.448 -0.403 -0.711 0.528 -1.743 1.106
Refractivity 0.015 0.184 0.237 0.080 0.941 -0.572 0.601

Mr -0.038 0.040 -2.230 -0.957 0.409 -0.165 0.089

HOMO -6.338 3.022 -1.556 -2.098 0.127 -15.955 3.278
LUMO 0.203 3.108 0.040 0.065 0.952 -9.689 10.094
dipol -0.089 0.251 -0.173 -0.355 0.746 -0.888 0.710
2 (Constant) -33.014 34.125 -0.967 0.388 -127.759 61.732

qC2 14.812 29.235 0.182 0.507 0.639 -66.356 95.981

qC3 408.946 270.458 4.608 1.512 0.205 -341.966 1159.857
qC4 124.144 235.292 1.356 0.528 0.626 -529.132 777.421
qC5 -172.105 232.129 -4.664 -0.741 0.500 -816.598 472.388
qC6 0.906 5.475 0.044 0.165 0.877 -14.295 16.106
qC7 219.872 122.929 8.710 1.789 0.148 -121.433 561.176

qC8 58.714 36.950 7.164 1.589 0.187 -43.875 161.304

qC9 -10.063 21.940 -1.849 -0.459 0.670 -70.977 50.852

qC10 -37.139 103.726 -2.044 -0.358 0.738 -325.129 250.851
 Approx -0.047 0.025 -3.305 -1.896 0.131 -0.117 0.022

Grid 0.063 0.041 5.064 1.544 0.198 -0.050 0.176

E.Hidrasi -0.050 0.083 -0.366 -0.603 0.579 -0.279 0.180
logP -0.317 0.379 -0.401 -0.835 0.450 -1.371 0.737

Refractivity 0.016 0.153 0.251 0.102 0.924 -0.408 0.439

Mr -0.038 0.034 -2.225 -1.115 0.327 -0.133 0.057

HOMO -6.340 2.616 -1.556 -2.424 0.072 -13.602 0.922

LUMO 0.212 2.636 0.042 0.081 0.940 -7.107 7.532

dipol -0.088 0.201 -0.171 -0.436 0.685 -0.646 0.471
3 (Constant) -32.915 30.527 -1.078 0.330 -111.388 45.558

qC2 14.247 25.406 0.175 0.561 0.599 -51.060 79.554

qC3 405.838 239.628 4.573 1.694 0.151 -210.147 1021.822
qC4 120.450 206.588 1.316 0.583 0.585 -410.601 651.501

qC5 -173.401 207.292 -4.699 -0.837 0.441 -706.262 359.459

qC6 0.963 4.859 0.047 0.198 0.851 -11.528 13.454
qC7 222.631 105.687 8.819 2.107 0.089 -49.045 494.307

qC8 59.542 31.774 7.265 1.874 0.120 -22.136 141.220

qC9 -9.938 19.591 -1.826 -0.507 0.634 -60.298 40.422
qC10 -37.329 92.827 -2.055 -0.402 0.704 -275.948 201.290

Approx -0.048 0.020 -3.365 -2.380 0.063 -0.100 0.004

Grid 0.064 0.034 5.159 1.882 0.119 -0.024 0.152
E.Hidrasi -0.050 0.074 -0.369 -0.678 0.528 -0.240 0.140

logP -0.329 0.311 -0.417 -1.060 0.338 -1.128 0.469

Refractivity 0.015 0.136 0.240 0.109 0.917 -0.336 0.366

Mr -0.039 0.030 -2.264 -1.305 0.249 -0.115 0.038

HOMO -6.340 2.341 -1.556 -2.708 0.042 -12.358 -0.321

dipol -0.093 0.172 -0.180 -0.538 0.614 -0.535 0.350
4 (Constant) -34.217 25.679 -1.332 0.231 -97.051 28.617

qC2 15.532 20.572 0.191 0.755 0.479 -34.807 65.871

qC3 386.195 144.444 4.352 2.674 0.037 32.753 739.638
qC4 102.989 119.307 1.125 0.863 0.421 -188.944 394.922
qC5 -167.617 183.148 -4.542 -0.915 0.395 -615.763 280.530
qC6 1.100 4.291 0.054 0.256 0.806 -9.399 11.599
qC7 222.574 96.592 8.817 2.304 0.061 -13.777 458.926
qC8 60.572 27.726 7.391 2.185 0.072 -7.271 128.415
qC9 -9.171 16.709 -1.685 -0.549 0.603 -50.057 31.716
qC10 -34.316 80.996 -1.889 -0.424 0.687 -232.505 163.873
Approx -0.049 0.017 -3.433 -2.967 0.025 -0.090 -0.009
Grid 0.067 0.023 5.362 2.919 0.027 0.011 0.123
E.Hidrasi -0.048 0.065 -0.353 -0.737 0.489 -0.208 0.111
logP -0.324 0.280 -0.410 -1.156 0.292 -1.009 0.362
 Mr -0.037 0.021 -2.146 -1.733 0.134 -0.089 0.015
HOMO -6.394 2.092 -1.569 -3.057 0.022 -11.511 -1.276
dipol -0.097 0.153 -0.188 -0.634 0.549 -0.471 0.277
5 (Constant) -37.225 21.262 -1.751 0.123 -87.502 13.052

qC2 16.380 18.901 0.201 0.867 0.415 -28.313 61.074

qC3 372.433 124.826 4.197 2.984 0.020 77.267 667.599
qC4 98.154 109.663 1.072 0.895 0.400 -161.157 357.465
qC5 -148.243 155.293 -4.017 -0.955 0.372 -515.452 218.965
qC7 219.211 89.081 8.684 2.461 0.043 8.567 429.855
qC8 61.664 25.503 7.524 2.418 0.046 1.359 121.969
qC9 -7.803 14.740 -1.434 -0.529 0.613 -42.658 27.052
qC10 -25.272 67.866 -1.391 -0.372 0.721 -185.749 135.206
Approx -0.050 0.015 -3.517 -3.403 0.011 -0.086 -0.015
Grid 0.068 0.021 5.472 3.290 0.013 0.019 0.117
E.Hidrasi -0.044 0.059 -0.322 -0.747 0.480 -0.183 0.095
logP -0.330 0.260 -0.418 -1.270 0.245 -0.944 0.284
Mr -0.037 0.020 -2.175 -1.895 0.100 -0.084 0.009
HOMO -6.615 1.773 -1.624 -3.731 0.007 -10.808 -2.422
dipol -0.107 0.137 -0.209 -0.784 0.459 -0.432 0.217
6 (Constant) -43.500 12.249 -3.551 0.007 -71.745 -15.254

qC2 18.701 16.856 0.229 1.109 0.299 -20.169 57.571

qC3 339.204 82.450 3.822 4.114 0.003 149.073 529.334
qC4 109.069 99.822 1.191 1.093 0.306 -121.121 339.258
qC5 -95.357 59.329 -2.584 -1.607 0.147 -232.170 41.456
qC7 216.269 83.818 8.567 2.580 0.033 22.985 409.554
qC8 65.883 21.583 8.039 3.053 0.016 16.113 115.653
qC9 -2.577 4.258 -0.474 -0.605 0.562 -12.396 7.242
Approx -0.053 0.013 -3.684 -4.191 0.003 -0.082 -0.024
Grid 0.070 0.019 5.653 3.764 0.006 0.027 0.114
E.Hidrasi -0.030 0.043 -0.220 -0.699 0.504 -0.129 0.069
logP -0.395 0.181 -0.500 -2.178 0.061 -0.814 0.023
Mr -0.037 0.019 -2.191 -2.022 0.078 -0.080 0.005
HOMO -6.826 1.587 -1.675 -4.302 0.003 -10.486 -3.167
dipol -0.130 0.116 -0.253 -1.120 0.295 -0.398 0.138
7 (Constant) -44.525 11.696 -3.807 0.004 -70.983 -18.067

qC2 20.182 16.079 0.248 1.255 0.241 -16.192 56.557

qC3 358.025 73.624 4.034 4.863 0.001 191.477 524.573
qC4 147.004 74.906 1.606 1.963 0.081 -22.446 316.454
qC5 -119.584 42.221 -3.240 -2.832 0.020 -215.094 -24.074
qC7 242.333 69.332 9.600 3.495 0.007 85.494 399.173
qC8 71.123 19.062 8.678 3.731 0.005 28.003 114.244
Approx -0.054 0.012 -3.738 -4.433 0.002 -0.081 -0.026
Grid 0.073 0.017 5.886 4.205 0.002 0.034 0.113
E.Hidrasi -0.032 0.041 -0.233 -0.769 0.462 -0.125 0.062
logP -0.426 0.168 -0.538 -2.531 0.032 -0.806 -0.045
Mr -0.041 0.017 -2.385 -2.391 0.041 -0.079 -0.002
HOMO -6.655 1.506 -1.633 -4.421 0.002 -10.061 -3.250
 dipol -0.100 0.101 -0.194 -0.987 0.349 -0.328 0.129
8 (Constant) -44.363 11.453 -3.874 0.003 -69.881 -18.845

qC2 21.597 15.644 0.265 1.381 0.198 -13.260 56.453

qC3 359.632 72.074 4.052 4.990 0.001 199.042 520.222
qC4 139.365 72.711 1.522 1.917 0.084 -22.644 301.374
qC5 -119.024 41.343 -3.225 -2.879 0.016 -211.141 -26.907
qC7 245.418 67.786 9.722 3.620 0.005 94.382 396.454
qC8 73.542 18.412 8.973 3.994 0.003 32.518 114.566
Approx -0.054 0.012 -3.785 -4.595 0.001 -0.081 -0.028
Grid 0.070 0.017 5.623 4.230 0.002 0.033 0.107
logP -0.503 0.132 -0.637 -3.821 0.003 -0.797 -0.210
Mr -0.033 0.014 -1.942 -2.434 0.035 -0.064 -0.003
HOMO -6.744 1.470 -1.655 -4.587 0.001 -10.019 -3.468
dipol -0.150 0.076 -0.291 -1.979 0.076 -0.319 0.019
9 (Constant) -43.470 11.896 -3.654 0.004 -69.652 -17.288

qC3 315.324 67.137 3.553 4.697 0.001 167.556 463.092

qC4 135.296 75.583 1.478 1.790 0.101 -31.061 301.653
qC5 -100.830 40.767 -2.732 -2.473 0.031 -190.558 -11.102
qC7 218.936 67.639 8.673 3.237 0.008 70.064 367.809
qC8 66.267 18.353 8.085 3.611 0.004 25.871 106.662
Approx -0.059 0.012 -4.125 -5.046 0.000 -0.085 -0.033
Grid 0.073 0.017 5.892 4.307 0.001 0.036 0.111
logP -0.559 0.130 -0.707 -4.286 0.001 -0.846 -0.272
Mr -0.032 0.014 -1.866 -2.253 0.046 -0.063 -0.001
HOMO -6.804 1.529 -1.670 -4.451 0.001 -10.169 -3.439
dipol -0.123 0.076 -0.238 -1.613 0.135 -0.290 0.045
10 (Constant) -39.349 12.368 -3.181 0.008 -66.297 -12.401

qC3 305.115 71.155 3.438 4.288 0.001 150.081 460.148

qC4 63.688 65.112 0.696 0.978 0.347 -78.179 205.555
qC5 -110.700 42.908 -3.000 -2.580 0.024 -204.189 -17.211
qC7 203.542 71.287 8.063 2.855 0.014 48.221 358.862
qC8 64.762 19.513 7.902 3.319 0.006 22.245 107.278
Approx -0.061 0.012 -4.274 -4.942 0.000 -0.088 -0.034
Grid 0.074 0.018 5.979 4.109 0.001 0.035 0.114
logP -0.529 0.137 -0.670 -3.851 0.002 -0.829 -0.230
Mr -0.031 0.015 -1.824 -2.070 0.061 -0.064 0.002
HOMO -6.656 1.625 -1.634 -4.097 0.001 -10.196 -3.117
11 (Constant) -41.865 12.078 -3.466 0.004 -67.958 -15.772

qC3 267.524 59.784 3.014 4.475 0.001 138.368 396.681

qC5 -113.821 42.718 -3.084 -2.664 0.019 -206.108 -21.533
qC7 199.074 71.022 7.886 2.803 0.015 45.641 352.508
qC8 65.140 19.477 7.948 3.344 0.005 23.062 107.218
Approx -0.061 0.012 -4.255 -4.930 0.000 -0.088 -0.034
Grid 0.074 0.018 5.932 4.086 0.001 0.035 0.113
logP -0.543 0.137 -0.687 -3.974 0.002 -0.837 -0.248
Mr -0.031 0.015 -1.804 -2.050 0.061 -0.063 0.002
 HOMO -7.108 1.555 -1.745 -4.572 0.001 -10.468 -3.749
a. Dependent Variable: LogIC50
 Correlations model 10 enter

Model Summ
Zero-order Partial Part

0.078 -0.009 -0.002 Adjusted R

Model R R Square Square
-0.032 0.243 0.060 1 .870a 0.758 0.648

0.640 0.574 0.167 a. Predictors: (Constant), HOMO, logP, qC4, Grid, qC5, qC3, qC

-0.530 0.254 0.062 b. Dependent Variable: LogIC50

0.542 -0.327 -0.082

ANOVAa
-0.326 0.083 0.020 Sum of
Model Squares df
0.550 0.666 0.212 1 Regression 17.215 10

-0.599 0.618 0.187 Residual 5.505 22

0.569 -0.201 -0.049 Total 22.720 32

-0.477 -0.161 -0.039 a. Dependent Variable: LogIC50

0.388 -0.684 -0.223 b. Predictors: (Constant), HOMO, logP, qC4, Grid, qC5, qC3, qC
0.402 0.586 0.172
-0.301 -0.288 -0.071
Unstandardized
-0.317 -0.380 -0.098 Coefficients
0.319 0.046 0.011
Model B Std. Error
0.478 -0.484 -0.131 1 (Constant) -11.252 5.634
-0.560 -0.771 -0.288 qC3 88.481 73.800
-0.144 0.038 0.009 qC4 26.687 77.914
0.190 -0.201 -0.049 qC5 9.156 26.570
qC7 -1.443 32.680

-0.032 0.246 0.060 qC8 4.284 9.760

0.640 0.603 0.180 Approx -0.030 0.009
-0.530 0.255 0.063 Grid 0.033 0.015
0.542 -0.348 -0.088 logP -0.195 0.129
-0.326 0.082 0.020 Mr -0.007 0.015
0.550 0.667 0.212 HOMO -2.166 0.802

-0.599 0.622 0.189 a. Dependent Variable: LogIC50

0.569 -0.224 -0.054

-0.477 -0.176 -0.043
0.388 -0.688 -0.225

0.402 0.611 0.183

-0.301 -0.289 -0.072
-0.317 -0.385 -0.099

0.319 0.051 0.012

0.478 -0.487 -0.132

-0.560 -0.771 -0.288

-0.144 0.040 0.010

0.190 -0.213 -0.052

-0.032 0.243 0.060

0.640 0.604 0.180
-0.530 0.252 0.062

0.542 -0.350 -0.089

-0.326 0.088 0.021
0.550 0.686 0.224

-0.599 0.642 0.199

0.569 -0.221 -0.054
-0.477 -0.177 -0.043

0.388 -0.729 -0.253

0.402 0.644 0.200
-0.301 -0.290 -0.072

-0.317 -0.428 -0.113

0.319 0.049 0.012

0.478 -0.504 -0.139

-0.560 -0.771 -0.288

0.190 -0.234 -0.057

-0.032 0.295 0.073

0.640 0.737 0.260
-0.530 0.332 0.084
0.542 -0.350 -0.089
-0.326 0.104 0.025
0.550 0.685 0.224
-0.599 0.666 0.212
0.569 -0.219 -0.053
-0.477 -0.170 -0.041
0.388 -0.771 -0.288
0.402 0.766 0.284
-0.301 -0.288 -0.072
-0.317 -0.427 -0.112
0.478 -0.577 -0.168
-0.560 -0.780 -0.297
0.190 -0.251 -0.062

-0.032 0.311 0.078

0.640 0.748 0.270
-0.530 0.320 0.081
0.542 -0.339 -0.086
0.550 0.681 0.223
-0.599 0.675 0.219
0.569 -0.196 -0.048
-0.477 -0.139 -0.034
0.388 -0.789 -0.308
0.402 0.779 0.297
-0.301 -0.272 -0.068
-0.317 -0.433 -0.115
0.478 -0.582 -0.171
-0.560 -0.816 -0.337
0.190 -0.284 -0.071

-0.032 0.365 0.095

0.640 0.824 0.351
-0.530 0.360 0.093
0.542 -0.494 -0.137
0.550 0.674 0.220
-0.599 0.734 0.261
0.569 -0.209 -0.052
0.388 -0.829 -0.358
0.402 0.799 0.321
-0.301 -0.240 -0.060
-0.317 -0.610 -0.186
0.478 -0.582 -0.173
-0.560 -0.836 -0.367
0.190 -0.368 -0.096

-0.032 0.386 0.103

0.640 0.851 0.400
-0.530 0.547 0.162
0.542 -0.686 -0.233
0.550 0.759 0.288
-0.599 0.779 0.307
0.388 -0.828 -0.365
0.402 0.814 0.346
-0.301 -0.248 -0.063
-0.317 -0.645 -0.208
0.478 -0.623 -0.197
-0.560 -0.827 -0.364
0.190 -0.313 -0.081

-0.032 0.400 0.111

0.640 0.845 0.402
-0.530 0.518 0.155
0.542 -0.673 -0.232
0.550 0.753 0.292
-0.599 0.784 0.322
0.388 -0.824 -0.371
0.402 0.801 0.341
-0.317 -0.770 -0.308
0.478 -0.610 -0.196
-0.560 -0.823 -0.370
0.190 -0.530 -0.160

0.640 0.817 0.394

-0.530 0.475 0.150
0.542 -0.598 -0.208
0.550 0.698 0.272
-0.599 0.736 0.303
0.388 -0.836 -0.423
0.402 0.792 0.361
-0.317 -0.791 -0.360
0.478 -0.562 -0.189
-0.560 -0.802 -0.373
0.190 -0.437 -0.135

0.640 0.778 0.383

-0.530 0.272 0.087
0.542 -0.597 -0.230
0.550 0.636 0.255
-0.599 0.692 0.296
0.388 -0.819 -0.441
0.402 0.765 0.367
-0.317 -0.743 -0.344
0.478 -0.513 -0.185
-0.560 -0.764 -0.366

0.640 0.779 0.399

0.542 -0.594 -0.238
0.550 0.614 0.250
-0.599 0.680 0.298
0.388 -0.807 -0.440
0.402 0.750 0.364
-0.317 -0.741 -0.354
0.478 -0.494 -0.183
-0.560 -0.785 -0.408
 Model Summaryb

Std. Error Change Statistics

of the R Square Sig. F
Estimate Change F Change df1 df2 Change
0.50023 0.758 6.880 10 22 0.000

ogP, qC4, Grid, qC5, qC3, qC8, Approx, Mr, qC7

ANOVAa
Mean
Square F Sig.
1.722 6.880 .000b
2.2967
0.250
2.995485

ogP, qC4, Grid, qC5, qC3, qC8, Approx, Mr, qC7

Standardiz
ed Coefficientsa
Coefficient 95.0% Confidence
s Interval for B Correlations
Lower Upper
Beta t Sig. Bound Bound Zero-order Partial Part
-1.997 0.058 -22.936 0.432
1.084 1.199 0.243 -64.570 241.533 0.651 0.248 0.126
0.337 0.343 0.735 -134.897 188.270 -0.578 0.073 0.036
0.300 0.345 0.734 -45.946 64.259 0.592 0.073 0.036
-0.071 -0.044 0.965 -69.217 66.331 0.579 -0.009 -0.005

0.565 0.439 0.665 -15.958 24.526 -0.634 0.093 0.046

-2.201 -3.297 0.003 -0.048 -0.011 0.227 -0.575 -0.346
2.722 2.246 0.035 0.003 0.064 0.306 0.432 0.236
-0.232 -1.513 0.145 -0.463 0.073 -0.323 -0.307 -0.159
-0.409 -0.476 0.639 -0.037 0.023 0.387 -0.101 -0.050
-0.498 -2.699 0.013 -3.830 -0.502 -0.440 -0.499 -0.283
 Model Summaryb

Std. Error Change Statistics

Adjusted R of the R Square
Model R R Square Square Estimate Change F Change df1
1 .870a 0.756 0.661 0.49054 0.756 7.936 9

a. Predictors: (Constant), HOMO, logP, qC5, Grid, qC8, qC3, Approx, Mr, qC7

b. Dependent Variable: LogIC50

ANOVAa
Sum of Mean
Model Squares df Square F Sig.
1 Regression 17.186 9 1.910 7.936 .000b

Residual 5.534 23 0.241

Total 22.720 32

a. Dependent Variable: LogIC50

b. Predictors: (Constant), HOMO, logP, qC5, Grid, qC8, qC3, Approx, Mr, qC7
Standardiz
ed Coefficientsa
Unstandardized Coefficient 95.0% Confidence
Coefficients s Interval for B
Lower
Model B Std. Error Beta t Sig. Bound
1 (Constant) -11.588 5.440 -2.130 0.044 -22.842
qC3 73.345 57.961 0.899 1.265 0.218 -46.556
qC5 9.054 26.053 0.297 0.348 0.731 -44.842
qC7 -5.202 30.185 -0.257 -0.172 0.865 -67.645
qC8 4.046 9.547 0.533 0.424 0.676 -15.704

Approx -0.029 0.008 -2.130 -3.423 0.002 -0.046

Grid 0.032 0.014 2.606 2.284 0.032 0.003
logP -0.199 0.126 -0.236 -1.577 0.129 -0.460
Mr -0.006 0.014 -0.355 -0.429 0.672 -0.035
HOMO -2.279 0.717 -0.524 -3.178 0.004 -3.762
a. Dependent Variable: LogIC50
hange Statistics
Sig. F
df2 Change
23 0.000

ftabel

95.0% Confidence
Interval for B Correlations
Upper
Bound Zero-order Partial Part
-0.335
193.245 0.651 0.255 0.130
62.949 0.592 0.072 0.036
57.240 0.579 -0.036 -0.018
23.795 -0.634 0.088 0.044

-0.011 0.227 -0.581 -0.352

0.060 0.306 0.430 0.235
0.062 -0.323 -0.312 -0.162
0.023 0.387 -0.089 -0.044
-0.795 -0.440 -0.552 -0.327
Senyawa qN1 qC2 qC3 qC4 qC5 qC6 qC7 qC8 qC9

2 -0.154 0.163 -0.046 0.034 0.021 0.066 0.089 -0.283 0.419

3 -0.18 0.176 -0.046 0.037 0.031 -0.068 0.083 -0.239 0.411
4 -0.409 0.174 -0.048 0.037 0.03 -0.068 0.083 -0.237 0.409
5 -0.189 0.175 -0.049 0.037 0.03 -0.068 0.083 -0.238 0.409
8 -0.189 0.172 -0.048 0.037 0.031 -0.067 0.083 -0.237 0.408
9 -0.189 0.176 -0.049 0.037 0.03 -0.067 0.082 -0.238 0.409
11 -0.16 0.174 -0.045 0.033 0.019 -0.065 0.087 -0.283 0.417
12 -0.155 0.164 -0.046 0.035 0.021 -0.066 0.089 -0.282 0.418
14 -0.155 0.163 -0.045 0.034 0.021 -0.066 0.089 -0.282 0.418
15 -0.16 0.172 -0.045 0.034 0.02 -0.065 0.088 -0.282 0.417
16 -0.187 0.172 -0.047 0.037 0.031 -0.068 0.084 -0.238 0.41
17 -0.187 0.172 -0.048 0.037 0.031 -0.068 0.083 -0.237 0.41
20 -0.155 0.164 -0.046 0.034 0.021 -0.065 0.088 -0.28 0.419
23 -0.186 0.146 -0.053 0.04 0.018 -0.063 0.059 -0.138 0.362

25 -0.215 0.183 -0.078 0.069 -0.056 0.052 -0.033 0.082 -0.146

27 -0.192 0.17 -0.057 0.042 0.015 -0.061 0.058 -0.138 0.361
28 -0.194 0.173 -0.058 0.042 0.015 -0.061 0.057 -0.137 0.36
30 -0.218 0.205 -0.079 0.066 -0.048 0.036 -0.021 0.045 -0.083
31 -0.196 0.164 -0.057 0.039 0.016 -0.073 0.07 -0.146 0.189
33 -0.193 0.172 -0.057 0.042 0.015 -0.061 0.057 -0.137 0.36
34 -0.192 0.174 -0.057 0.043 0.011 -0.055 0.038 -0.089 0.345
35 -0.19 0.173 -0.052 0.04 0.021 -0.062 0.052 -0.113 0.369
36 -0.189 0.172 -0.048 0.039 0.032 -0.067 0.083 -0.236 0.409
1 -0.181 0.148 -0.044 0.035 0.033 -0.069 0.085 -0.238 0.411
6 -0.186 0.163 -0.048 0.039 0.033 -0.068 0.086 -0.235 0.409
7 -0.189 0.179 -0.049 0.036 0.029 -0.067 0.082 -0.238 0.409
10 -0.187 0.172 -0.047 0.037 0.031 -0.067 0.083 -0.237 0.409
13 -0.189 0.176 -0.049 0.037 0.03 -0.067 0.083 -0.238 0.409
21 -0.203 0.199 -0.074 0.074 -0.07 0.209 -0.086 0.13 0.262
22 -0.188 0.174 -0.049 0.037 0.03 -0.068 0.083 -0.238 0.41
26 -0.178 0.172 -0.061 0.046 -0.001 -0.041 0.045 -0.124 0.352
29 -0.208 0.191 -0.08 0.064 -0.048 0.023 -0.015 0.029 -0.035
32 -0.178 0.17 -0.06 0.049 0 -0.04 0.046 -0.124 0.352

Model 10
(Constant) qC3 qC4 qC5 qC7 qC8 Approx Grid logP

-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195

-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
-11.252 88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195
qC10 Approx(A) Grid (A) Vvdw E.Hidrasi LogP Refractivit PolarisabiliMr HOMO

0.025 409.06 531.32 869.39 -11.7 1.42 93.64 32.24 291.31 -8.163655
-0.006 382.09 505.86 814.64 -13.45 -0.32 84.5 29.4 281.27 -7.964829
-0.007 398.39 514.9 839.53 -13.18 -0.07 89.67 31.76 297.33 -8.179484
-0.007 396.29 522.97 853.43 -13.92 0.07 90.15 31.53 292.29 -8.152106
-0.007 499.61 611.15 1018.86 -14.48 -0.48 106.64 37.35 348.36 -8.273509
-0.007 423.06 545.92 891.85 -19.02 0.39 95.25 32.88 307.31 -8.156876
0.026 418.64 550.6 906.37 -21.25 -0.63 96.86 33.51 323.3 -8.044445
0.025 429.46 554.53 909.27 -23.9 -0.63 96.86 33.51 323.3 -8.088541
0.025 471.33 590.86 971.66 -18.74 -0.6 101.62 35.35 337.33 -8.164189
0.026 420.3 562.22 928.62 -25.92 -1.66 98.46 34.15 339.3 -8.065037
-0.007 482.16 599.15 992.38 -24.85 -1.63 103.23 35.99 353.33 -8.190396
-0.007 521.03 629.67 1051.48 -19.19 -1.6 108 37.82 367.36 -8.189482
0.025 474.39 589.32 973.01 -19.01 -0.6 101.62 35.35 337.33 -8.073267
0.004 268.13 340.26 525.24 -7.72 0.83 53.32 18.38 159.19 -7.90117

0.169 467.67 588.99 955.36 -16.84 0.15 99.33 34.71 321.33 -7.955138
0.004 367.9 484.38 788.39 -9.58 2.03 87.64 29.68 247.3 -7.86289
0.004 411.98 548.89 926.07 -17.56 1.11 104.15 35.79 314.34 -7.831665
0.146 417.34 534.3 893.37 -28.66 -2.65 96.13 32.94 310.31 -8.019017
0.045 379.94 513.07 843.23 -19.65 -0.71 92.8 31.67 278.31 -7.312525
0.004 387.82 509.68 829.92 -21.75 -0.02 90.86 30.96 279.3 -7.853743
0.008 540.17 704.73 1185.29 -32.84 -0.93 132.9 45.37 413.43 -7.838149
-0.002 438.45 541.61 886.48 -24.12 -0.3 95.83 32.81 304.3 -7.958293
-0.006 460.56 584.9 970.94 -21.45 -0.22 101.25 35.44 351.32 -8.213242
-0.007 308.91 391.52 606.65 -10.39 0.21 59.32 20.94 203.2 -8.230113
-0.007 466.7 574.43 934.81 -18.16 0.6 99.86 34.08 336.3 -8.370749
-0.006 416.03 551.22 904.31 -17.5 -0.3 97.19 33.59 306.32 -7.78608
-0.007 438.97 557.7 910.18 -25.1 -0.63 96.86 33.51 323.3 -8.190253
-0.007 453.92 571.15 942.11 -16.69 0.54 99.53 34.71 321.33 -8.163532
0.056 456.35 549.04 912.12 -20.17 -0.46 100.29 34.81 348.19 -8.050304
-0.007 429.99 559.41 907.71 -24.65 -0.63 96.86 33.51 323.3 -8.163725
0.038 439.22 544.14 909.86 -4.85 1.81 97.08 33.44 289.33 -8.013288
0.138 400.9 512.14 817.04 -16.75 0.88 89.18 30.32 263.3 -8.075351
0.039 610.91 717.08 1199.26 -6.83 -0.67 119.17 42.22 405.41 -7.95749

Model11
Mr HOMO (Constant) qC3 qC5 qC7 qC8 Approx Grid

-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032

-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-0.007 -2.166 -11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
 model10 model11
LUMO dipol LogIC50 Pred1 PRESS Pred2 PRESS

0.277895 2.107 5.28 5.227933 0.002711 5.23648 0.001894 Senyawa

0.258023 4.315 5.72 5.535136 0.034175 5.45946 0.067881 14
0.223114 6.099 5.47 5.476633 4.399E-05 5.471656 2.744E-06 15
0.235706 5.126 5.39 5.661376 0.073645 5.650221 0.067715 16
0.131395 6.687 5.85 5.59091 0.067128 5.6056 0.059731 18
0.249179 3.796 5.8 5.469911 0.108959 5.468821 0.10968 19
0.353829 0.962 5.43 5.546428 0.013555 5.579308 0.022293 20
0.287671 1.717 5.62 5.435381 0.034084 5.431866 0.035394 21
0.264891 1.326 6.05 5.51552 0.285669 5.53364 0.266628 22
0.353889 3.242 6.52 6.054104 0.217059 6.062032 0.209735 23
0.213862 3.918 6.15 5.804937 0.119068 5.800481 0.122164 24
0.218909 5.594 5.31 5.471721 0.026154 5.492663 0.033366 Refligand
0.190948 3.923 4 5.098453 1.2066 5.12981 1.276471 23 b
0.536103 2.122 4 3.742311 0.066404 3.76194 0.056673 Model 10
(Constant)
-0.064474 3.514 4 4.119192 0.014207 4.040797 0.001664
0.522341 2.143 4 4.285708 0.081629 4.280386 0.078616 -11.252
0.339851 2.37 4 4.671173 0.450473 4.696532 0.485157 -11.252
0.10764 3.289 4 4.296636 0.087993 4.312605 0.097722 -11.252
0.662146 2.746 4 3.881252 0.014101 3.85973 0.019676 -11.252
0.535251 1.638 5.13 4.69402 0.190078 4.711145 0.175439 -11.252
0.491861 1.383 5.66 6.050468 0.152465 6.095742 0.189871 -11.252
0.322553 3.616 5.52 4.907678 0.374938 4.953971 0.320388 -11.252
0.198514 5.288 5.57 5.746845 0.031274 5.702345 0.017515 -11.252
0.203466 4.329 4 5.087057 1.181692 5.074686 1.154949 -11.252
-0.112403 6.062 5.92 5.513478 0.16526 5.479157 0.194343 -11.252
0.308499 5.108 5.46 5.156513 0.092104 5.127723 0.110408 -11.252
0.220202 3.593 5.49 5.736165 0.060597 5.721346 0.053521 -11.252
0.243925 3.809 5.55 5.273853 0.076257 5.275938 0.07511 -11.252
-0.108817 4.171 4 3.913985 0.007399 3.913644 0.007457 -11.252
0.223629 5.827 5.64 5.811249 0.029326 5.813045 0.029944 -11.252
0.396774 2.34 4 3.90492 0.00904 3.940628 0.003525 -11.252
0.46109 1.527 4 3.593184 0.165499 3.625213 0.140465 -11.252
0.465411 4.961 4 4.255866 0.065467 4.221389 0.049013 -11.252
5.505056 5.534412 -11.252

logP Mr HOMO

-0.199 -0.006 -2.279

-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
Senyawa Prediksi
Model 10
qC3 qC4 qC5 qC7 qC8 Approx Grid logP Mr HOMO

-0.106 0.102 -0.198 -0.194 0.12 471.16 615.29 -0.1 347.37 -8.009731
-0.112 0.111 -0.215 -0.279 0.126 431.28 582.82 -0.03 333.34 -8.151722
-0.111 0.111 -0.212 -0.291 0.131 460.7 603.66 0.12 347.37 -8.1316
-0.108 0.105 -0.197 -0.141 0.087 452.29 615.93 -0.1 347.37 -7.951847
-0.108 0.106 -0.197 -0.141 0.087 458.54 615.59 -1.13 363.37 -7.95444
-0.13 0.126 -0.252 -0.232 0.456 466.39 620.36 -2.15 379.37 -7.99323
-0.109 0.105 -0.195 -0.14 0.044 512.81 646.37 -1.46 391.38 -7.739406
-0.112 0.111 -0.213 -0.278 0.077 491.58 619.66 -1.39 377.35 -7.8159
-0.113 0.132 -0.269 -0.369 0.498 445.03 599.65 -2.08 365.34 -8.088081
-0.133 0.132 -0.268 -0.372 0.504 485.97 630.86 -2.05 379.37 -8.062571
-0.147 0.124 -0.074 -0.025 0.036 472.7 649.13 1.24 442.51 -7.582975
-0.102 0.111 -0.212 -0.294 0.162 435.31 584.43 -1.15 349.34 -8.035063

qC3 qC4 qC5 qC7 qC8 Approx Grid logP Mr HOMO

88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
88.481 26.687 9.156 -1.443 4.284 -0.030 0.033 -0.195 -0.007 -2.166
 Senyawa Prediksi
Model 10
pIC50pred qC3 qC4 qC5 qC7 qC8 Approx
Senyawa
2.368155 14 -0.106 0.102 -0.198 -0.194 0.12 471.16
2.572113 15 -0.112 0.111 -0.215 -0.279 0.126 431.28
2.371769 16 -0.111 0.111 -0.212 -0.291 0.131 460.7
2.518212 18 -0.108 0.105 -0.197 -0.141 0.087 452.29
2.443494 19 -0.108 0.106 -0.197 -0.141 0.087 458.54
2.335607 20 -0.13 0.126 -0.252 -0.232 0.456 466.39
0.971247 21 -0.109 0.105 -0.195 -0.14 0.044 512.81
1.038731 22 -0.112 0.111 -0.213 -0.278 0.077 491.58
4.460879 23 -0.113 0.132 -0.269 -0.369 0.498 445.03
2.388097 24 -0.133 0.132 -0.268 -0.372 0.504 485.97
-0.91849 Refligand -0.147 0.124 -0.074 -0.025 0.036 472.7
3.448487
Model11
(Constant) qC3 qC5 qC7 qC8 Approx Grid

-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032

-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
-11.588 73.345 9.054 -5.202 4.046 -0.029 0.032
Grid logP Mr HOMO pIC50pred

615.29 -0.1 347.37 -8.009731 2.440753

582.82 -0.03 333.34 -8.151722 2.825838
603.66 0.12 347.37 -8.1316 2.66269
615.93 -0.1 347.37 -7.951847 2.32404
615.59 -1.13 363.37 -7.95444 2.247668
620.36 -2.15 379.37 -7.99323 2.222256
646.37 -1.46 391.38 -7.739406 0.834439
619.66 -1.39 377.35 -7.8159 1.312945
599.65 -2.08 365.34 -8.088081 4.443315
630.86 -2.05 379.37 -8.062571 2.687975
649.13 1.24 442.51 -7.582975 -1.453407

logP Mr HOMO

-0.199 -0.006 -2.279

-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279
-0.199 -0.006 -2.279