Molecular modeling studies of JNK3 inhibitors using QSAR and docking
SUPPORTING INFORMATION
The detailed numerical results (pIC values) predicted for the 106 compounds by the model-I (CoMFA-I, CoMFA-I), model-II (CoMFA-II, CoMFA-II) and the binding free energyin comparison with the corresponding experimental data.
Table S1.Predicted activities (PA) from CoMFA-II and CoMSIA-II models compared with the experimental activities (EA) and the residuals (δ).
NO. / pIC50EA / CoMFA / CoMSIA / NO. / pIC50
EA / CoMFA / CoMSIA
PA / δ / PA / δ / PA / δ / PA / δ
1 / 5.66 / 5.428 / -0.232 / 5.351 / -0.309 / 54* / 7.85 / 6.346 / -1.504 / 6.71 / -1.14
2 / 4.9 / 5.122 / 0.222 / 5.223 / 0.323 / 55 / 8.22 / 6.666 / -1.554 / 7.946 / -0.274
3 / 8.22 / 8.187 / -0.033 / 8.64 / 0.42 / 56 / 8.15 / 6.329 / -1.821 / 7.325 / -0.825
4* / 7.72 / 7.988 / 0.268 / 7.809 / 0.089 / 57 / 8.22 / 6.935 / -1.285 / 7.576 / -0.644
5 / 8.7 / 7.99 / -0.71 / 8.942 / 0.242 / 58 / 7.85 / 6.631 / -1.219 / 6.846 / -1.004
6 / 8.7 / 8.139 / -0.561 / 8.248 / -0.452 / 59* / 8.1 / 7.804 / -0.296 / 7.479 / -0.621
7 / 8.22 / 6.738 / -1.482 / 8.178 / -0.042 / 60 / 7.85 / 7.707 / -0.143 / 7.672 / -0.178
8 / 7.82 / 8.029 / 0.209 / 7.765 / -0.055 / 61 / 8.3 / 5.666 / -2.634 / 5.748 / -2.552
9* / 8.52 / 7.506 / -1.014 / 8.494 / -0.026 / 62 / 8.05 / 6.737 / -1.313 / 6.205 / -1.845
10 / 7.96 / 7.548 / -0.412 / 8.108 / 0.148 / 63 / 8.05 / 7.64 / -0.41 / 7.368 / -0.682
11 / 8.1 / 8.553 / 0.453 / 7.296 / -0.804 / 64* / 7.15 / 6.902 / -0.248 / 6.337 / -0.813
12 / 8.05 / 7.898 / -0.152 / 7.311 / -0.739 / 65 / 8.22 / 6.744 / -1.476 / 6.462 / -1.758
13 / 6.21 / 5.886 / -0.324 / 5.833 / -0.377 / 66 / 7.72 / 6.703 / -1.017 / 6.683 / -1.037
14* / 8.1 / 7.999 / -0.101 / 7.933 / -0.167 / 67 / 8.7 / 7.13 / -1.57 / 7.895 / -0.805
15 / 6.15 / 6.095 / -0.055 / 6.052 / -0.098 / 68 / 8.7 / 7.304 / -1.396 / 7.024 / -1.676
16 / 5.04 / 5.78 / 0.74 / 5.712 / 0.672 / 69* / 8.22 / 7.694 / -0.526 / 7.963 / -0.257
17 / 5.02 / 5.694 / 0.674 / 5.755 / 0.735 / 70 / 7.82 / 7.412 / -0.408 / 7.106 / -0.714
18 / 6.51 / 6.655 / 0.145 / 5.808 / -0.702 / 71 / 8.52 / 7.216 / -1.304 / 7.473 / -1.047
19* / 5.52 / 6.403 / 0.883 / 5.777 / 0.257 / 72 / 7.96 / 7.37 / -0.59 / 7.193 / -0.767
20 / 6.58 / 6.29 / -0.29 / 6.085 / -0.495 / 73 / 8.1 / 7.041 / -1.059 / 7.251 / -0.849
21 / 6.3 / 6.049 / -0.251 / 6.416 / 0.116 / 74* / 8.05 / 7.405 / -0.645 / 7.53 / -0.52
22 / 7 / 8.021 / 1.021 / 7.512 / 0.512 / 75 / 8.1 / 6.344 / -1.756 / 7.126 / -0.974
23 / 6.21 / 6.281 / 0.071 / 6.092 / -0.118 / 76 / 6.15 / 6.709 / 0.559 / 6.428 / 0.278
24* / 6.65 / 5.68 / -0.97 / 5.707 / -0.943 / 77 / 5.04 / 6.339 / 1.299 / 6.389 / 1.349
25 / 5.99 / 6.434 / 0.444 / 6.304 / 0.314 / 78 / 5.02 / 6.799 / 1.779 / 6.339 / 1.319
26 / 6.79 / 6.667 / -0.123 / 6.583 / -0.207 / 79* / 4.41 / 5.861 / 1.451 / 6.079 / 1.669
27 / 6.96 / 6.328 / -0.632 / 7.149 / 0.189 / 80 / 6.51 / 5.253 / -1.257 / 5.574 / -0.936
28 / 7.21 / 6.782 / -0.428 / 6.798 / -0.412 / 81 / 5.52 / 5.303 / -0.217 / 5.897 / 0.377
29* / 6.9 / 6.762 / -0.138 / 7.344 / 0.444 / 82 / 6.58 / 5.305 / -1.275 / 6 / -0.58
30 / 6.33 / 7.223 / 0.893 / 6.717 / 0.387 / 83 / 6.3 / 5.566 / -0.734 / 5.1 / -1.2
31 / 6.49 / 5.868 / -0.622 / 6.353 / -0.137 / 84* / 7 / 6.963 / -0.037 / 7.99 / 0.99
32 / 6.71 / 7.973 / 1.263 / 6.329 / -0.381 / 85 / 6.65 / 7.401 / 0.751 / 7.721 / 1.071
33 / 6.23 / 6.523 / 0.293 / 5.992 / -0.238 / 86 / 5.99 / 7.027 / 1.037 / 7.398 / 1.408
34* / 4.77 / 5.658 / 0.888 / 5.286 / 0.516 / 87 / 6.79 / 7.367 / 0.577 / 7.273 / 0.483
35 / 7.1 / 6.589 / -0.511 / 6.512 / -0.588 / 88 / 6.96 / 7.276 / 0.316 / 7.405 / 0.445
36 / 6.84 / 6.65 / -0.19 / 7.117 / 0.277 / 89* / 7.21 / 7.363 / 0.153 / 7.322 / 0.112
37 / 7.6 / 8.837 / 1.237 / 7.915 / 0.315 / 90 / 6.9 / 6.987 / 0.087 / 6.505 / -0.395
38 / 7.6 / 7.009 / -0.591 / 6.986 / -0.614 / 91 / 6.33 / 6.657 / 0.327 / 7.277 / 0.947
39* / 7.55 / 7.379 / -0.171 / 7.438 / -0.112 / 92 / 6.49 / 7.731 / 1.241 / 7.668 / 1.178
40 / 8.3 / 7.097 / -1.203 / 7.585 / -0.715 / 93 / 6.71 / 7.73 / 1.02 / 7.962 / 1.252
41 / 8.22 / 7.622 / -0.598 / 7.687 / -0.533 / 94* / 6.23 / 6.245 / 0.015 / 5.517 / -0.713
42 / 7.48 / 7.557 / 0.077 / 7.149 / -0.331 / 95 / 7.1 / 7.705 / 0.605 / 8.211 / 1.111
43 / 7.96 / 7.411 / -0.549 / 7.849 / -0.111 / 96 / 6.84 / 7.831 / 0.991 / 8.341 / 1.501
44* / 8.15 / 7.125 / -1.025 / 8.259 / 0.109 / 97 / 7.6 / 8.08 / 0.48 / 8.301 / 0.701
45 / 7.47 / 6.901 / -0.569 / 6.705 / -0.765 / 98 / 7.6 / 8.124 / 0.524 / 8.073 / 0.473
46 / 7.74 / 7.23 / -0.51 / 7.369 / -0.371 / 99* / 7.55 / 7.81 / 0.26 / 8.37 / 0.82
47 / 6.15 / 6.455 / 0.305 / 7.272 / 1.122 / 100 / 8.3 / 7.42 / -0.88 / 8.096 / -0.204
48 / 5.85 / 5.492 / -0.358 / 5.386 / -0.464 / 101 / 8.22 / 7.982 / -0.238 / 8.19 / -0.03
49* / 5.36 / 5.438 / 0.078 / 5.235 / -0.125 / 102 / 7.48 / 8.237 / 0.757 / 8.237 / 0.757
50 / 5.42 / 5.482 / 0.062 / 6.372 / 0.952 / 103 / 7.96 / 7.93 / -0.03 / 7.606 / -0.354
51 / 7.92 / 6.422 / -1.498 / 6.8 / -1.12 / 104* / 8.15 / 7.768 / -0.382 / 7.836 / -0.314
52 / 5.57 / 6.073 / 0.503 / 6.551 / 0.981 / 105 / 7.47 / 5.968 / -1.502 / 6.204 / -1.266
53 / 5.77 / 6.732 / 0.962 / 6.009 / 0.239 / 106 / 7.74 / 6.509 / -1.231 / 6.37 / -1.37
*Compounds of the testing set.
Table S2Predicted activities (PA) from the binding free energy(BFE, ΔGbind(Kcal/mol)) models compared with the experimental activities (EA) and the residuals (δ).
NO. / pIC50 / BFE / Pred. pIC50 / NO. / pIC50 / BFE / Pred. pIC50EA / ΔGbind / PA / δ / EA / ΔGbind / PA / δ
1 / 5.66 / -5.55 / 5.12 / -0.54 / 54 / 7.85 / -7.56 / 7.07 / -0.78
2 / 5.57 / -5.51 / 5.08 / -0.49 / 55 / 8.22 / -8.39 / 7.88 / -0.34
3 / 4.76 / -5.06 / 4.65 / -0.11 / 56 / 8.15 / -8.71 / 8.19 / 0.04
4 / 6.00 / -5.73 / 5.3 / -0.7 / 57 / 8.22 / -8.33 / 7.82 / -0.4
5 / 6.16 / -5.79 / 5.36 / -0.8 / 58 / 7.85 / -8.14 / 7.64 / -0.21
6 / 5.80 / -5.64 / 5.21 / -0.59 / 59 / 8.1 / -8.64 / 8.12 / 0.02
7 / 5.16 / -5.04 / 4.63 / -0.53 / 60 / 7.85 / -7.76 / 7.27 / -0.58
8 / 5.41 / -5.21 / 4.79 / -0.62 / 61 / 8.3 / -8.41 / 7.9 / -0.4
9 / 5.82 / -6.07 / 5.63 / -0.19 / 62 / 8.05 / -8.16 / 7.66 / -0.39
10 / 4.90 / -4.58 / 4.18 / -0.72 / 63 / 8.05 / -8.15 / 7.65 / -0.4
11 / 6.21 / -6.05 / 5.61 / -0.6 / 64 / 7.15 / -7.3 / 6.82 / -0.33
12 / 6.21 / -6.38 / 5.93 / -0.28 / 65 / 8.22 / -8.89 / 8.36 / 0.14
13 / 4.77 / -4.46 / 4.07 / -0.7 / 66 / 7.72 / -7.93 / 7.43 / -0.29
14 / 4.54 / -4.25 / 3.86 / -0.68 / 67 / 8.7 / -8.93 / 8.4 / -0.3
15 / 6.15 / -6.45 / 6 / -0.15 / 68 / 8.7 / -8.81 / 8.29 / -0.41
16 / 5.85 / -5.59 / 5.16 / -0.69 / 69 / 8.22 / -8.38 / 7.87 / -0.35
17 / 5.36 / -5.49 / 5.06 / -0.3 / 70 / 7.82 / -7.92 / 7.42 / -0.4
18 / 5.42 / -5.06 / 4.65 / -0.77 / 71 / 8.52 / -8.44 / 7.93 / -0.59
19 / 7.92 / -8.06 / 7.56 / -0.36 / 72 / 7.96 / -7.96 / 7.46 / -0.5
20 / 5.77 / -6.03 / 5.59 / -0.18 / 73 / 8.1 / -8.06 / 7.56 / -0.54
21 / 6.05 / -6.24 / 5.79 / -0.26 / 74 / 8.05 / -7.89 / 7.39 / -0.66
22 / 5.27 / -5.73 / 5.3 / 0.03 / 75 / 8.1 / -8.28 / 7.77 / -0.33
23 / 5.19 / -5.61 / 5.18 / -0.01 / 76 / 6.15 / -6.42 / 5.97 / -0.18
24 / 5.28 / -5.67 / 5.24 / -0.04 / 77 / 5.04 / -5.42 / 5 / -0.04
25 / 5.05 / -5.11 / 4.7 / -0.35 / 78 / 5.02 / -4.93 / 4.52 / -0.5
26 / 5.44 / -5.97 / 5.53 / 0.09 / 79 / 4.41 / -4.95 / 4.54 / 0.13
27 / 6.04 / -6.15 / 5.71 / -0.33 / 80 / 6.51 / -6.23 / 5.78 / -0.73
28 / 5.68 / -5.83 / 5.39 / -0.29 / 81 / 5.52 / -5.55 / 5.12 / -0.4
29 / 4.37 / -4.55 / 4.15 / -0.22 / 82 / 6.58 / -6.47 / 6.02 / -0.56
30 / 6.26 / -6.33 / 5.88 / -0.38 / 83 / 6.3 / -6.17 / 5.72 / -0.58
31 / 4.50 / -4.85 / 4.44 / -0.06 / 84 / 7 / -6.78 / 6.32 / -0.68
32 / 5.03 / -4.96 / 4.55 / -0.48 / 85 / 6.65 / -6.3 / 5.85 / -0.8
33 / 4.34 / -4.39 / 4 / -0.34 / 86 / 5.99 / -5.97 / 5.53 / -0.46
34 / 5.82 / -6.44 / 5.99 / 0.17 / 87 / 6.79 / -6.99 / 6.52 / -0.27
35 / 4.43 / -4.65 / 4.25 / -0.18 / 88 / 6.96 / -6.96 / 6.49 / -0.47
36 / 5.23 / -6.37 / 5.92 / 0.69 / 89 / 7.21 / -7.07 / 6.6 / -0.61
37 / 5.80 / -6.18 / 5.73 / -0.07 / 90 / 6.9 / -6.24 / 5.79 / -1.11
38 / 4.51 / -4.54 / 4.14 / -0.37 / 91 / 6.33 / -5.99 / 5.55 / -0.78
39 / 6.10 / -6.14 / 5.7 / -0.4 / 92 / 6.49 / -6.39 / 5.94 / -0.55
40 / 4.57 / -4.45 / 4.06 / -0.51 / 93 / 6.71 / -6.92 / 6.45 / -0.26
41 / 5.82 / -6.16 / 5.72 / -0.1 / 94 / 6.23 / -5.93 / 5.49 / -0.74
42 / 5.80 / -6.15 / 5.71 / -0.09 / 95 / 7.1 / -7.31 / 6.83 / -0.27
43 / 6.09 / -7 / 6.53 / 0.44 / 96 / 6.84 / -7.24 / 6.76 / -0.08
44 / 5.80 / -6.24 / 5.79 / -0.01 / 97 / 7.6 / -7.36 / 6.88 / -0.72
45 / 6.33 / -7.06 / 6.59 / 0.26 / 98 / 7.6 / -7.11 / 6.64 / -0.96
46 / 7.11 / -7.55 / 7.06 / -0.05 / 99 / 7.55 / -7.32 / 6.84 / -0.71
47 / 7.62 / -7.4 / 6.92 / -0.7 / 100 / 8.3 / -7.97 / 7.47 / -0.83
48 / 7.52 / -7.8 / 7.31 / -0.21 / 101 / 8.22 / -8.45 / 7.94 / -0.28
49 / 7.39 / -7.58 / 7.09 / -0.3 / 102 / 7.48 / -7.02 / 6.55 / -0.93
50 / 7.28 / -7.5 / 7.02 / -0.26 / 103 / 7.96 / -7.84 / 7.35 / -0.61
51 / 6.55 / -7.05 / 6.58 / 0.03 / 104 / 8.15 / -8.31 / 7.8 / -0.35
52 / 6.74 / -6.58 / 6.12 / -0.62 / 105 / 7.47 / -7.05 / 6.58 / -0.89
53 / 7.55 / -7.22 / 6.74 / -0.81 / 106 / 7.74 / -7.11 / 6.64 / -1.1
Table S3.Predicted activities (PA) from CoMFA-I and CoMSIA-I models compared with the experimental activities (EA) and the residuals (δ).
NO. / pIC50EA / CoMFA / CoMSIA / NO. / pIC50
EA / CoMFA / CoMSIA
PA / δ / PA / δ / PA / δ / PA / δ
1 / 5.66 / 5.499 / -0.161 / 5.7 / 0.04 / 54* / 7.85 / 8.095 / 0.245 / 8.078 / 0.228
2 / 5.57 / 5.489 / -0.081 / 5.544 / -0.026 / 55 / 8.22 / 8.455 / 0.235 / 8.121 / -0.099
3 / 4.76 / 5.426 / 0.666 / 5.418 / 0.658 / 56 / 8.15 / 8.068 / -0.082 / 8.183 / 0.033
4* / 6.00 / 5.472 / -0.528 / 5.274 / -0.726 / 57 / 8.22 / 8.074 / -0.146 / 8.194 / -0.026
5 / 6.16 / 5.682 / -0.478 / 6.204 / 0.044 / 58 / 7.85 / 8.033 / 0.183 / 7.839 / -0.011
6 / 5.80 / 5.724 / -0.076 / 6.015 / 0.215 / 59* / 8.1 / 7.827 / -0.273 / 7.648 / -0.452
7 / 5.16 / 5.083 / -0.077 / 5.396 / 0.236 / 60 / 7.85 / 7.907 / 0.057 / 7.848 / -0.002
8 / 5.41 / 5.431 / 0.021 / 5.365 / -0.045 / 61 / 8.3 / 8.068 / -0.232 / 8.117 / -0.183
9* / 5.82 / 5.488 / -0.332 / 5.725 / -0.095 / 62 / 8.05 / 8.137 / 0.087 / 8.094 / 0.044
10 / 4.90 / 5.523 / 0.623 / 4.799 / -0.101 / 63 / 8.05 / 7.132 / -0.918 / 8.219 / 0.169
11 / 6.21 / 5.442 / -0.768 / 6.061 / -0.149 / 64* / 7.15 / 7.884 / 0.734 / 8.01 / 0.86
12 / 6.21 / 5.479 / -0.731 / 5.903 / -0.307 / 65 / 8.22 / 8.188 / -0.032 / 8.148 / -0.072
13 / 4.77 / 5.45 / 0.68 / 5.242 / 0.472 / 66 / 7.72 / 7.963 / 0.243 / 7.933 / 0.213
14* / 4.54 / 5.548 / 1.008 / 5.274 / 0.734 / 67 / 8.7 / 8.114 / -0.586 / 8.329 / -0.371
15 / 6.15 / 5.495 / -0.655 / 5.689 / -0.461 / 68 / 8.7 / 7.746 / -0.954 / 8.556 / -0.144
16 / 5.85 / 5.404 / -0.446 / 5.547 / -0.303 / 69* / 8.22 / 7.795 / -0.425 / 8.355 / 0.135
17 / 5.36 / 5.343 / -0.017 / 5.098 / -0.262 / 70 / 7.82 / 7.928 / 0.108 / 7.92 / 0.1
18 / 5.42 / 5.353 / -0.067 / 5.422 / 0.002 / 71 / 8.52 / 8.203 / -0.317 / 8.802 / 0.282
19* / 7.92 / 7.723 / -0.197 / 7.637 / -0.283 / 72 / 7.96 / 8.352 / 0.392 / 8.076 / 0.116
20 / 5.77 / 5.584 / -0.186 / 5.806 / 0.036 / 73 / 8.1 / 8.262 / 0.162 / 8.25 / 0.15
21 / 6.05 / 5.576 / -0.474 / 6.026 / -0.024 / 74* / 8.05 / 8.366 / 0.316 / 8.402 / 0.352
22 / 5.27 / 5.752 / 0.482 / 5.219 / -0.051 / 75 / 8.1 / 7.874 / -0.226 / 7.827 / -0.273
23 / 5.19 / 5.829 / 0.639 / 5.297 / 0.107 / 76 / 6.15 / 6.135 / -0.015 / 5.604 / -0.546
24* / 5.28 / 5.676 / 0.396 / 5.973 / 0.693 / 77 / 5.04 / 6.058 / 1.018 / 5.427 / 0.387
25 / 5.05 / 5.24 / 0.19 / 5.044 / -0.006 / 78 / 5.02 / 5.864 / 0.844 / 5.271 / 0.251
26 / 5.44 / 5.824 / 0.384 / 5.65 / 0.21 / 79* / 4.41 / 5.459 / 1.049 / 5.897 / 1.487
27 / 6.04 / 5.63 / -0.41 / 6.123 / 0.083 / 80 / 6.51 / 6.739 / 0.229 / 6.086 / -0.424
28 / 5.68 / 5.518 / -0.162 / 5.435 / -0.245 / 81 / 5.52 / 6.272 / 0.752 / 5.708 / 0.188
29* / 4.37 / 5.768 / 1.398 / 5.579 / 1.209 / 82 / 6.58 / 6.333 / -0.247 / 6.45 / -0.130
30 / 6.26 / 5.329 / -0.931 / 6.019 / -0.241 / 83 / 6.3 / 6.222 / -0.078 / 6.486 / 0.186
31 / 4.50 / 5.251 / 0.751 / 4.747 / 0.247 / 84* / 7 / 6.449 / -0.551 / 6.949 / -0.051
32 / 5.03 / 5.331 / 0.301 / 5.481 / 0.451 / 85 / 6.65 / 6.427 / -0.223 / 6.892 / 0.242
33 / 4.34 / 4.858 / 0.518 / 4.196 / -0.144 / 86 / 5.99 / 6.406 / 0.416 / 5.767 / -0.223
34* / 5.82 / 5.049 / -0.771 / 5.241 / -0.579 / 87 / 6.79 / 6.248 / -0.542 / 6.855 / 0.065
35 / 4.43 / 4.276 / -0.154 / 4.364 / -0.066 / 88 / 6.96 / 6.28 / -0.68 / 6.494 / -0.466
36 / 5.23 / 4.803 / -0.427 / 5.172 / -0.058 / 89* / 7.21 / 6.37 / -0.84 / 6.68 / -0.53
37 / 5.80 / 5.443 / -0.357 / 5.213 / -0.587 / 90 / 6.9 / 6.982 / 0.082 / 7.013 / 0.113
38 / 4.51 / 4.337 / -0.173 / 4.488 / -0.022 / 91 / 6.33 / 6.47 / 0.14 / 6.226 / -0.104
39* / 6.10 / 5.25 / -0.85 / 5.448 / -0.652 / 92 / 6.49 / 6.346 / -0.144 / 6.59 / 0.1
40 / 4.57 / 5.276 / 0.706 / 4.742 / 0.172 / 93 / 6.71 / 6.882 / 0.172 / 6.628 / -0.082
41 / 5.82 / 5.376 / -0.444 / 5.856 / 0.036 / 94* / 6.23 / 7.244 / 1.014 / 6.752 / 0.522
42 / 5.80 / 6.261 / 0.461 / 6.114 / 0.314 / 95 / 7.1 / 7.354 / 0.254 / 6.942 / -0.158
43 / 6.09 / 6.862 / 0.772 / 6.625 / 0.535 / 96 / 6.84 / 7.213 / 0.373 / 7.184 / 0.344
44* / 5.80 / 6.407 / 0.607 / 6.579 / 0.779 / 97 / 7.6 / 7.536 / -0.064 / 7.584 / -0.016
45 / 6.33 / 6.486 / 0.156 / 6.4 / 0.07 / 98 / 7.6 / 7.147 / -0.453 / 7.34 / -0.26
46 / 7.11 / 6.757 / -0.353 / 6.78 / -0.33 / 99* / 7.55 / 8.075 / 0.525 / 8.131 / 0.581
47 / 7.62 / 7.29 / -0.33 / 7.519 / -0.101 / 100 / 8.3 / 8.199 / -0.101 / 8.126 / -0.174
48 / 7.52 / 7.485 / -0.035 / 7.302 / -0.218 / 101 / 8.22 / 8.508 / 0.288 / 8.378 / 0.158
49* / 7.39 / 7.408 / 0.018 / 7.242 / -0.148 / 102 / 7.48 / 7.591 / 0.111 / 7.764 / 0.284
50 / 7.28 / 7.469 / 0.189 / 7.412 / 0.132 / 103 / 7.96 / 7.693 / -0.267 / 7.739 / -0.221
51 / 6.55 / 7.249 / 0.699 / 6.984 / 0.434 / 104* / 8.15 / 8.013 / -0.137 / 7.971 / -0.179
52 / 6.74 / 7.063 / 0.323 / 7.208 / 0.468 / 105 / 7.47 / 7.355 / -0.115 / 7.461 / -0.009
53 / 7.55 / 7.774 / 0.224 / 7.406 / -0.144 / 106 / 7.74 / 7.456 / -0.284 / 7.433 / -0.307
*Compounds of the testing set.
1