library(LipinskiFilters)
#> Loading required package: cowplot
#> Loading required package: rcdk
#> Loading required package: rcdklibs
#> Warning: package 'rcdklibs' was built under R version 4.1.3
#> Loading required package: rJava
#> Loading required package: ggplot2Set working directory containing co-catenated compounds in SDF format
file<-system.file("extdata", "test.sdf", package = "LipinskiFilters")Read sdf molecules
mols<-load.molecules(file)Computing Molecular Properties You can compute molecular properties using the compute_properties function. Here’s an example:
properties <- compute_properties(mols)
print(properties)
#> MW nHBDon nHBAcc TopoPSA ALogP
#> 1 356.4180 2 3 54.38 5.8914
#> 2 451.5605 2 3 70.50 8.1237
#> 3 358.3885 1 3 85.22 3.9521
#> 4 472.4570 4 8 159.72 5.6735
#> 5 310.3720 1 3 75.99 3.7630
#> 6 524.5732 4 4 127.86 6.3384
#> 7 406.4993 1 4 90.90 4.8441
#> 8 637.7222 0 5 107.66 7.0274
#> 9 554.5051 0 3 55.84 6.4874
#> 10 411.6242 1 4 35.58 4.2339
#> 11 390.4999 1 3 79.46 4.1867
#> 12 476.0349 0 3 62.90 7.2190
#> 13 400.9424 1 3 45.48 3.8604
#> 14 384.4878 1 3 35.94 4.0949
#> 15 393.4003 1 3 49.77 4.5734
#> 16 354.4618 1 3 26.71 4.1113
#> 17 571.6646 0 4 54.45 6.8874
#> 18 388.5062 2 4 61.02 4.4830
#> 19 445.5213 2 4 44.37 4.7031
#> 20 218.2522 0 4 41.90 0.9043
#> 21 357.7981 1 7 78.66 2.1145
#> 22 414.4816 0 5 107.35 4.2277
#> 23 400.4549 0 5 107.35 3.7415
#> 24 303.3810 2 5 99.33 2.8064
#> 25 362.4290 3 7 82.18 3.7992
#> 26 362.4326 1 2 15.27 4.3255
#> 27 418.5753 0 3 33.53 4.7073
#> 28 413.5125 2 3 61.27 4.8044
#> 29 479.9994 2 4 62.83 4.5669
#> 30 438.8961 1 4 50.80 3.6605
#> 31 586.7410 1 5 118.62 5.9067
#> 32 425.9519 1 5 48.83 4.6466
#> 33 463.9572 0 4 109.53 4.4949
#> 34 465.5855 1 4 63.27 4.6322
#> 35 462.4235 1 4 44.81 3.1807
#> 36 434.5526 1 4 86.88 4.5343
#> 37 462.6058 1 4 86.88 4.8900
#> 38 448.5792 1 4 86.88 4.5412
#> 39 409.5032 1 4 103.68 3.6894
#> 40 468.9976 1 4 86.88 5.1987
#> 41 391.4820 2 3 48.13 3.9869
#> 42 484.5872 1 4 67.87 5.2310
#> 43 413.5157 2 5 64.26 3.7656
#> 44 398.5011 2 4 61.02 4.6285
#> 45 495.0604 2 6 67.50 4.7107
#> 46 497.7411 1 6 79.95 4.4994
#> 47 458.6204 1 4 78.40 6.0283
#> 48 444.5938 1 4 78.40 5.5421
#> 49 397.5356 1 5 80.89 3.5364
#> 50 493.5983 1 5 90.87 4.6224
#> 51 453.5748 1 4 63.27 4.0869
#> 52 367.3992 2 6 87.74 2.8245
#> 53 456.9675 1 5 58.12 4.3794
#> 54 456.9675 1 5 58.12 4.3794
#> 55 460.5275 2 2 75.82 6.6530
#> 56 459.6084 1 5 81.64 4.6594
#> 57 423.4221 1 5 115.94 3.7888
#> 58 487.0161 1 6 83.15 3.6188
#> 59 420.4806 1 5 121.98 3.4845
#> 60 445.5113 1 6 82.71 3.0586
#> 61 340.7793 0 3 33.20 4.6625
#> 62 367.3992 1 2 86.48 4.0561
#> 63 383.4815 1 4 59.00 4.2014
#> 64 480.5780 0 5 84.53 5.2072
#> 65 395.5197 0 4 83.56 4.6735
#> 66 376.4243 1 2 47.17 4.9369
#> 67 458.6188 1 4 96.86 4.5785
#> 68 450.5735 1 4 77.88 5.4409
#> 69 426.5789 1 3 133.00 5.8538
#> 70 420.5501 1 3 104.76 5.9004
#> 71 425.9519 1 5 48.83 4.7928
#> 72 354.8059 2 3 41.13 5.5209
#> 73 363.4536 1 4 54.46 4.6697
#> 74 405.4904 1 4 63.69 4.8729
#> 75 396.9106 1 3 41.57 4.2710
#> 76 434.5316 1 5 66.93 4.2618
#> 77 341.7193 1 4 55.11 4.4876
#> 78 405.4904 0 4 54.90 3.8560
#> 79 339.3460 1 2 86.48 3.3585
#> 80 389.7904 1 2 95.71 3.5203
#> 81 359.7643 1 2 86.48 3.5367
#> 82 416.5167 1 5 121.98 3.5627
#> 83 384.4937 1 5 74.86 3.8988
#> 84 397.4925 1 3 90.68 4.3726
#> 85 431.5487 1 3 87.66 7.1551
#> 86 510.4217 1 2 38.33 6.6888
#> 87 326.4419 0 3 99.56 4.6354
#> 88 249.7397 2 3 36.95 2.1546
#> 89 292.3325 0 3 41.90 3.7709
#> 90 293.3173 0 2 47.89 3.9411
#> 91 283.7096 0 2 38.66 4.2731
#> 92 273.3276 1 3 49.77 3.0997
#> 93 314.4194 1 2 46.53 6.0850
#> 94 267.3295 1 4 55.11 3.2326
#> 95 368.6529 2 3 49.33 4.3242
#> 96 468.3386 0 5 74.30 3.1425
#> 97 328.1602 0 2 38.66 4.3571
#> 98 420.5034 2 3 58.29 6.8663
#> 99 315.6754 2 3 49.33 3.9540
#> 100 403.9084 1 5 125.49 4.1159
#> 101 327.6927 1 4 55.11 4.0014
#> 102 494.5455 2 8 110.98 2.0218
#> 103 413.5765 1 2 57.34 6.2161
#> 104 559.6258 1 5 53.40 6.4241
#> 105 286.3280 0 2 34.89 4.2707
#> 106 294.4395 3 6 74.76 4.1261
#> 107 592.6492 1 4 67.87 6.9870
#> 108 274.3156 1 2 64.36 3.0657
#> 109 411.9494 1 3 72.22 5.7612
#> 110 301.4050 1 2 67.54 3.8328
#> 111 346.4208 2 4 86.44 3.8400
#> 112 465.6113 0 2 65.24 7.6743
#> 113 377.8626 1 2 56.79 4.3119
#> 114 347.8365 1 2 47.56 4.3283
#> 115 314.4658 2 2 37.19 4.2308
#> 116 353.3726 2 6 87.74 1.6457
#> 117 385.8657 1 3 83.64 5.0629
#> 118 500.5677 1 6 113.73 5.0774
#> 119 460.5468 0 5 86.64 6.0652
#> 120 546.5889 1 6 75.71 5.7672
#> 121 338.2720 2 2 32.26 4.8755
#> 122 479.5309 2 7 98.09 2.7260
#> 123 310.4340 2 2 37.19 4.2018
#> 124 459.9218 0 3 57.53 6.8199
#> 125 309.3167 0 2 57.12 3.5759
#> 126 292.5033 1 2 15.27 3.8729
#> 127 367.5252 2 3 41.49 4.7391
#> 128 281.2700 2 3 96.21 3.2356
#> 129 282.5511 1 2 38.33 3.0808
#> 130 391.8892 2 2 59.95 4.4488
#> 131 343.3794 2 3 67.01 4.0389
#> 132 621.7718 0 7 94.76 8.0416
#> 133 370.4860 2 4 61.80 3.9713
#> 134 659.6837 0 4 91.37 6.4236
#> 135 468.0990 0 3 53.26 8.6561
#> 136 422.3131 1 2 56.79 4.3959
#> 137 357.4043 1 5 75.02 1.7787
#> 138 387.4767 1 2 31.92 5.8080
#> 139 286.7534 0 1 26.30 4.2597
#> 140 377.8626 2 2 59.95 4.1000
#> 141 364.4384 1 4 60.45 5.0167
#> 142 657.7540 0 5 80.75 7.0971
#> 143 338.2720 2 2 32.26 4.9542
#> 144 347.8365 2 2 50.72 4.1164
#> 145 359.4013 2 6 115.98 1.5991
#> 146 494.6477 1 5 96.11 4.7480
#> 147 386.4920 0 6 80.29 3.4616
#> 148 436.5684 1 4 90.79 5.2410
#> 149 335.4435 1 3 46.92 4.1187
#> 150 410.4207 2 8 115.22 1.0092
#> 151 334.3693 1 2 73.91 3.5003
#> 152 322.4447 2 2 37.19 4.4796
#> 153 574.2378 2 2 37.19 5.6360
#> 154 631.7167 0 4 72.91 6.8546
#> 155 496.6825 2 4 76.66 4.9598
#> 156 349.8524 2 2 50.72 3.7984
#> 157 261.7471 2 2 32.26 3.7257
#> 158 337.4179 2 2 40.71 5.3601
#> 159 308.4181 2 2 37.19 4.0234
#> 160 309.8126 0 3 57.78 3.5043
#> 161 419.4755 2 4 67.27 5.7020
#> 162 367.2702 2 3 46.42 3.8192
#> 163 282.1639 1 2 46.53 2.6255
#> 164 312.1899 1 2 55.76 2.6091
#> 165 394.4213 1 2 92.37 3.4675
#> 166 487.7631 2 4 71.45 6.1295
#> 167 453.3181 2 4 71.45 5.4651
#> 168 432.8997 2 4 71.45 5.2869
#> 169 447.5288 2 4 67.27 6.1951
#> 170 279.3994 0 2 54.84 3.0059
#> 171 395.7213 1 3 26.71 4.5898
#> 172 321.7992 2 2 50.72 3.6366
#> 173 401.8857 2 3 49.33 5.5740
#> 174 354.4021 2 4 62.22 4.1527
#> 175 484.9539 1 6 113.73 4.8334
#> 176 359.4180 0 2 54.73 5.2512
#> 177 398.4547 0 3 51.13 4.5674
#> 178 500.1858 1 3 55.87 5.9747
#> 179 367.4821 1 3 49.77 4.2540
#> 180 334.3859 2 5 67.43 3.5116
#> 181 453.5382 1 4 54.57 8.5045
#> 182 286.1973 0 2 20.31 4.1286
#> 183 371.4535 1 2 63.63 4.8129
#> 184 420.3231 1 2 54.40 5.5777
#> 185 361.2225 3 3 65.12 4.6665
#> 186 332.5052 3 3 76.38 4.5174
#> 187 272.3013 0 3 42.85 4.1662
#> 188 337.1703 0 3 42.85 4.4284
#> 189 293.3173 1 4 55.40 3.1658
#> 190 327.4267 1 4 108.42 3.3785
#> 191 360.2296 1 4 83.12 3.5851
#> 192 415.5751 1 5 98.92 5.1112
#> 193 357.4060 2 3 67.01 4.3877
#> 194 278.7097 2 3 41.13 3.8790
#> 195 422.4364 3 5 100.02 4.2352
#> 196 378.4876 1 5 88.00 3.7843
#> 197 431.3125 1 4 54.71 4.9098
#> 198 265.3917 2 2 41.49 3.4042
#> 199 362.2676 2 4 56.84 3.9056
#> 200 440.5173 3 7 123.77 3.5500
#> 201 329.3726 2 5 66.07 2.4152
#> 202 480.5796 2 2 92.67 7.2172
#> 203 245.3174 1 2 38.33 3.5255
#> 204 358.4355 0 2 24.72 6.4826
#> 205 496.0004 1 2 47.67 7.4397
#> 206 417.4299 0 2 48.00 5.0091
#> 207 256.3865 1 2 27.09 4.9299
#> 208 335.8291 1 5 54.46 2.8947
#> 209 368.9037 1 4 41.05 4.9191
#> 210 470.1598 2 4 49.84 6.9694
#> 211 393.4829 2 7 88.86 2.4314
#> 212 440.2853 0 5 74.30 2.4449
#> 213 466.5579 1 8 112.31 2.0966
#> 214 416.2870 1 4 39.60 4.4058
#> 215 290.2438 1 4 50.70 4.1130
#> 216 290.2438 1 4 51.81 4.4057
#> 217 335.3109 0 3 94.35 3.4978
#> 218 362.4225 1 4 58.64 3.5192
#> 219 372.4174 2 2 67.37 5.0988
#> 220 373.4054 2 3 76.24 4.0225
#> 221 442.3078 2 3 57.78 5.7121
#> 222 427.3140 1 5 88.00 2.3543
#> 223 441.3181 1 4 54.71 4.3294
#> 224 420.6770 2 5 71.09 4.2420
#> 225 383.6675 1 3 45.48 4.3217
#> 226 420.5050 1 6 66.93 3.8737
#> 227 412.4846 3 5 86.88 4.7220
#> 228 382.2433 2 3 57.78 5.3841
#> 229 440.4484 4 6 107.89 4.4248
#> 230 366.3400 1 4 50.70 5.0847
#> 231 434.4846 1 3 87.92 5.5356
#> 232 380.4378 1 4 69.68 4.7102
#> 233 357.2446 1 2 34.15 4.9298
#> 234 430.5048 4 4 109.40 5.1926
#> 235 441.8562 1 5 87.07 5.0419
#> 236 403.4314 2 3 85.47 4.0061
#> 237 307.3697 1 4 101.58 2.0459
#> 238 456.5075 0 5 68.31 4.3195
#> 239 382.8634 1 5 88.00 2.2703
#> 240 381.8130 2 5 80.32 2.8968
#> 241 232.7091 0 2 16.13 3.3039
#> 242 319.3579 1 3 67.05 3.1872
#> 243 349.5168 1 4 108.42 4.4641
#> 244 303.7839 0 1 21.70 4.2684
#> 245 315.8377 0 1 12.47 5.3364
#> 246 312.4153 1 3 108.00 4.3189
#> 247 332.3501 0 2 56.51 5.3178
#> 248 189.2142 1 3 61.03 1.4288
#> 249 200.2800 1 2 27.09 3.1051
#> 250 318.3235 0 2 56.51 4.8316
#> 251 348.1807 2 3 62.47 4.8811
#> 252 341.4098 1 5 63.59 5.1999
#> 253 293.5307 0 1 35.53 3.1341
#> 254 287.7845 0 1 12.47 4.9084
#> 255 287.3591 1 3 51.80 4.4471
#> 256 268.1389 1 2 29.10 3.4358
#> 257 280.1604 1 2 29.10 3.8341
#> 258 201.2648 1 2 29.10 3.0857
#> 259 279.3370 1 4 44.70 2.6761
#> 260 265.3104 1 4 44.70 2.1899
#> 261 320.3890 2 4 59.07 4.3199
#> 262 326.3952 2 4 49.84 5.3906
#> 263 289.3319 3 3 60.94 3.9204
#> 264 273.7180 3 3 60.94 3.6764
#> 265 312.4068 1 3 35.94 3.1606
#> 266 199.2489 1 2 29.10 2.6950
#> 267 252.3149 2 3 57.94 2.6862
#> 268 254.3275 0 2 15.71 3.7398
#> 269 267.3505 1 3 66.05 4.0883
#> 270 298.7674 1 2 34.15 4.4970
#> 271 333.5731 2 3 41.13 4.7216
#> 272 274.3829 1 3 60.58 3.4279
#> 273 319.4203 1 2 75.80 3.5610
#> 274 331.4150 0 4 47.57 3.9406
#> 275 310.4151 1 3 70.23 4.6406
#> 276 245.2743 1 4 55.40 2.3200
#> 277 298.7674 1 2 34.15 4.5632
#> 278 319.4441 1 3 28.16 4.0719
#> 279 348.3959 1 5 68.29 3.9967
#> 280 287.3144 1 4 72.28 1.6009
#> 281 321.4169 1 3 37.39 4.3436
#> 282 280.3218 2 3 54.38 3.5652
#> 283 336.3852 1 4 60.45 3.5963
#> 284 274.3189 1 4 69.16 4.2202
#> 285 308.4423 1 2 53.16 6.2690
#> 286 245.2743 1 4 55.40 2.3200
#> 287 268.3541 0 2 15.71 4.0886
#> 288 268.3110 0 2 24.94 3.5243
#> 289 278.3059 1 2 55.13 3.2718
#> 290 345.8272 2 5 66.07 2.8741
#> 291 275.3085 1 4 55.11 3.2015
#> 292 359.4682 0 4 47.57 4.7719
#> 293 346.3966 0 5 49.85 3.3648
#> 294 228.3333 1 2 27.09 4.0175
#> 295 309.4061 0 4 28.07 3.4386
#> 296 323.3466 2 4 86.47 2.5607
#> 297 368.4751 1 4 31.40 5.0228
#> 298 501.3643 3 5 86.88 6.1688
#> 299 448.3646 2 4 49.84 7.3572
#> 300 291.3908 1 3 28.16 3.9106
#> 301 260.3386 2 6 83.24 1.1216
#> 302 277.7929 1 3 28.16 3.3257
#> 303 288.3008 0 3 52.08 3.6636
#> 304 325.5883 2 3 41.13 3.9357
#> 305 261.4030 2 2 32.26 4.3590
#> 306 355.4332 1 4 37.39 4.3247
#> 307 307.4333 1 3 28.16 3.6321
#> 308 270.3286 1 1 28.68 4.7890
#> 309 293.4067 1 3 28.16 3.5697
#> 310 199.2489 1 2 29.10 2.7816
#> 311 350.0277 2 3 41.13 5.1805
#> 312 281.1344 2 2 40.46 4.0663
#> 313 389.5341 1 4 29.95 4.7640
#> 314 279.3801 1 3 28.16 3.3630
#> 315 608.7247 1 3 72.86 6.9672
#> 316 324.4175 1 3 45.59 2.6207Creating Lipinski Plots Visualize Lipinski Rule of Five parameters using the create_lipinski_plots function:
create_lipinski_plots(properties)
Druglikeness evaluation
assess_drug_likeness(properties)
#> MW nHBDon nHBAcc TopoPSA ALogP DrugLikeness
#> 1 356.4180 2 3 54.38 5.8914 Pass
#> 2 451.5605 2 3 70.50 8.1237 Fail
#> 3 358.3885 1 3 85.22 3.9521 Pass
#> 4 472.4570 4 8 159.72 5.6735 Fail
#> 5 310.3720 1 3 75.99 3.7630 Fail
#> 6 524.5732 4 4 127.86 6.3384 Fail
#> 7 406.4993 1 4 90.90 4.8441 Fail
#> 8 637.7222 0 5 107.66 7.0274 Fail
#> 9 554.5051 0 3 55.84 6.4874 Fail
#> 10 411.6242 1 4 35.58 4.2339 Fail
#> 11 390.4999 1 3 79.46 4.1867 Pass
#> 12 476.0349 0 3 62.90 7.2190 Fail
#> 13 400.9424 1 3 45.48 3.8604 Pass
#> 14 384.4878 1 3 35.94 4.0949 Fail
#> 15 393.4003 1 3 49.77 4.5734 Fail
#> 16 354.4618 1 3 26.71 4.1113 Pass
#> 17 571.6646 0 4 54.45 6.8874 Fail
#> 18 388.5062 2 4 61.02 4.4830 Pass
#> 19 445.5213 2 4 44.37 4.7031 Fail
#> 20 218.2522 0 4 41.90 0.9043 Fail
#> 21 357.7981 1 7 78.66 2.1145 Pass
#> 22 414.4816 0 5 107.35 4.2277 Fail
#> 23 400.4549 0 5 107.35 3.7415 Pass
#> 24 303.3810 2 5 99.33 2.8064 Fail
#> 25 362.4290 3 7 82.18 3.7992 Fail
#> 26 362.4326 1 2 15.27 4.3255 Pass
#> 27 418.5753 0 3 33.53 4.7073 Fail
#> 28 413.5125 2 3 61.27 4.8044 Pass
#> 29 479.9994 2 4 62.83 4.5669 Fail
#> 30 438.8961 1 4 50.80 3.6605 Fail
#> 31 586.7410 1 5 118.62 5.9067 Fail
#> 32 425.9519 1 5 48.83 4.6466 Fail
#> 33 463.9572 0 4 109.53 4.4949 Pass
#> 34 465.5855 1 4 63.27 4.6322 Fail
#> 35 462.4235 1 4 44.81 3.1807 Fail
#> 36 434.5526 1 4 86.88 4.5343 Pass
#> 37 462.6058 1 4 86.88 4.8900 Fail
#> 38 448.5792 1 4 86.88 4.5412 Pass
#> 39 409.5032 1 4 103.68 3.6894 Fail
#> 40 468.9976 1 4 86.88 5.1987 Fail
#> 41 391.4820 2 3 48.13 3.9869 Pass
#> 42 484.5872 1 4 67.87 5.2310 Fail
#> 43 413.5157 2 5 64.26 3.7656 Pass
#> 44 398.5011 2 4 61.02 4.6285 Fail
#> 45 495.0604 2 6 67.50 4.7107 Fail
#> 46 497.7411 1 6 79.95 4.4994 Pass
#> 47 458.6204 1 4 78.40 6.0283 Fail
#> 48 444.5938 1 4 78.40 5.5421 Fail
#> 49 397.5356 1 5 80.89 3.5364 Fail
#> 50 493.5983 1 5 90.87 4.6224 Fail
#> 51 453.5748 1 4 63.27 4.0869 Pass
#> 52 367.3992 2 6 87.74 2.8245 Fail
#> 53 456.9675 1 5 58.12 4.3794 Pass
#> 54 456.9675 1 5 58.12 4.3794 Fail
#> 55 460.5275 2 2 75.82 6.6530 Fail
#> 56 459.6084 1 5 81.64 4.6594 Pass
#> 57 423.4221 1 5 115.94 3.7888 Fail
#> 58 487.0161 1 6 83.15 3.6188 Fail
#> 59 420.4806 1 5 121.98 3.4845 Fail
#> 60 445.5113 1 6 82.71 3.0586 Fail
#> 61 340.7793 0 3 33.20 4.6625 Pass
#> 62 367.3992 1 2 86.48 4.0561 Fail
#> 63 383.4815 1 4 59.00 4.2014 Pass
#> 64 480.5780 0 5 84.53 5.2072 Fail
#> 65 395.5197 0 4 83.56 4.6735 Fail
#> 66 376.4243 1 2 47.17 4.9369 Pass
#> 67 458.6188 1 4 96.86 4.5785 Fail
#> 68 450.5735 1 4 77.88 5.4409 Fail
#> 69 426.5789 1 3 133.00 5.8538 Fail
#> 70 420.5501 1 3 104.76 5.9004 Fail
#> 71 425.9519 1 5 48.83 4.7928 Pass
#> 72 354.8059 2 3 41.13 5.5209 Fail
#> 73 363.4536 1 4 54.46 4.6697 Pass
#> 74 405.4904 1 4 63.69 4.8729 Fail
#> 75 396.9106 1 3 41.57 4.2710 Fail
#> 76 434.5316 1 5 66.93 4.2618 Pass
#> 77 341.7193 1 4 55.11 4.4876 Fail
#> 78 405.4904 0 4 54.90 3.8560 Pass
#> 79 339.3460 1 2 86.48 3.3585 Fail
#> 80 389.7904 1 2 95.71 3.5203 Fail
#> 81 359.7643 1 2 86.48 3.5367 Pass
#> 82 416.5167 1 5 121.98 3.5627 Fail
#> 83 384.4937 1 5 74.86 3.8988 Pass
#> 84 397.4925 1 3 90.68 4.3726 Fail
#> 85 431.5487 1 3 87.66 7.1551 Fail
#> 86 510.4217 1 2 38.33 6.6888 Fail
#> 87 326.4419 0 3 99.56 4.6354 Fail
#> 88 249.7397 2 3 36.95 2.1546 Pass
#> 89 292.3325 0 3 41.90 3.7709 Fail
#> 90 293.3173 0 2 47.89 3.9411 Fail
#> 91 283.7096 0 2 38.66 4.2731 Pass
#> 92 273.3276 1 3 49.77 3.0997 Fail
#> 93 314.4194 1 2 46.53 6.0850 Fail
#> 94 267.3295 1 4 55.11 3.2326 Fail
#> 95 368.6529 2 3 49.33 4.3242 Fail
#> 96 468.3386 0 5 74.30 3.1425 Pass
#> 97 328.1602 0 2 38.66 4.3571 Fail
#> 98 420.5034 2 3 58.29 6.8663 Fail
#> 99 315.6754 2 3 49.33 3.9540 Fail
#> 100 403.9084 1 5 125.49 4.1159 Fail
#> 101 327.6927 1 4 55.11 4.0014 Pass
#> 102 494.5455 2 8 110.98 2.0218 Fail
#> 103 413.5765 1 2 57.34 6.2161 Fail
#> 104 559.6258 1 5 53.40 6.4241 Fail
#> 105 286.3280 0 2 34.89 4.2707 Fail
#> 106 294.4395 3 6 74.76 4.1261 Pass
#> 107 592.6492 1 4 67.87 6.9870 Fail
#> 108 274.3156 1 2 64.36 3.0657 Pass
#> 109 411.9494 1 3 72.22 5.7612 Fail
#> 110 301.4050 1 2 67.54 3.8328 Fail
#> 111 346.4208 2 4 86.44 3.8400 Pass
#> 112 465.6113 0 2 65.24 7.6743 Fail
#> 113 377.8626 1 2 56.79 4.3119 Pass
#> 114 347.8365 1 2 47.56 4.3283 Fail
#> 115 314.4658 2 2 37.19 4.2308 Fail
#> 116 353.3726 2 6 87.74 1.6457 Pass
#> 117 385.8657 1 3 83.64 5.0629 Fail
#> 118 500.5677 1 6 113.73 5.0774 Fail
#> 119 460.5468 0 5 86.64 6.0652 Fail
#> 120 546.5889 1 6 75.71 5.7672 Fail
#> 121 338.2720 2 2 32.26 4.8755 Pass
#> 122 479.5309 2 7 98.09 2.7260 Fail
#> 123 310.4340 2 2 37.19 4.2018 Pass
#> 124 459.9218 0 3 57.53 6.8199 Fail
#> 125 309.3167 0 2 57.12 3.5759 Fail
#> 126 292.5033 1 2 15.27 3.8729 Pass
#> 127 367.5252 2 3 41.49 4.7391 Fail
#> 128 281.2700 2 3 96.21 3.2356 Pass
#> 129 282.5511 1 2 38.33 3.0808 Fail
#> 130 391.8892 2 2 59.95 4.4488 Fail
#> 131 343.3794 2 3 67.01 4.0389 Pass
#> 132 621.7718 0 7 94.76 8.0416 Fail
#> 133 370.4860 2 4 61.80 3.9713 Pass
#> 134 659.6837 0 4 91.37 6.4236 Fail
#> 135 468.0990 0 3 53.26 8.6561 Fail
#> 136 422.3131 1 2 56.79 4.3959 Pass
#> 137 357.4043 1 5 75.02 1.7787 Fail
#> 138 387.4767 1 2 31.92 5.8080 Fail
#> 139 286.7534 0 1 26.30 4.2597 Fail
#> 140 377.8626 2 2 59.95 4.1000 Fail
#> 141 364.4384 1 4 60.45 5.0167 Pass
#> 142 657.7540 0 5 80.75 7.0971 Fail
#> 143 338.2720 2 2 32.26 4.9542 Pass
#> 144 347.8365 2 2 50.72 4.1164 Fail
#> 145 359.4013 2 6 115.98 1.5991 Fail
#> 146 494.6477 1 5 96.11 4.7480 Pass
#> 147 386.4920 0 6 80.29 3.4616 Fail
#> 148 436.5684 1 4 90.79 5.2410 Fail
#> 149 335.4435 1 3 46.92 4.1187 Fail
#> 150 410.4207 2 8 115.22 1.0092 Fail
#> 151 334.3693 1 2 73.91 3.5003 Pass
#> 152 322.4447 2 2 37.19 4.4796 Fail
#> 153 574.2378 2 2 37.19 5.6360 Fail
#> 154 631.7167 0 4 72.91 6.8546 Fail
#> 155 496.6825 2 4 76.66 4.9598 Fail
#> 156 349.8524 2 2 50.72 3.7984 Pass
#> 157 261.7471 2 2 32.26 3.7257 Fail
#> 158 337.4179 2 2 40.71 5.3601 Fail
#> 159 308.4181 2 2 37.19 4.0234 Fail
#> 160 309.8126 0 3 57.78 3.5043 Fail
#> 161 419.4755 2 4 67.27 5.7020 Pass
#> 162 367.2702 2 3 46.42 3.8192 Fail
#> 163 282.1639 1 2 46.53 2.6255 Pass
#> 164 312.1899 1 2 55.76 2.6091 Fail
#> 165 394.4213 1 2 92.37 3.4675 Fail
#> 166 487.7631 2 4 71.45 6.1295 Pass
#> 167 453.3181 2 4 71.45 5.4651 Fail
#> 168 432.8997 2 4 71.45 5.2869 Fail
#> 169 447.5288 2 4 67.27 6.1951 Fail
#> 170 279.3994 0 2 54.84 3.0059 Fail
#> 171 395.7213 1 3 26.71 4.5898 Pass
#> 172 321.7992 2 2 50.72 3.6366 Fail
#> 173 401.8857 2 3 49.33 5.5740 Fail
#> 174 354.4021 2 4 62.22 4.1527 Fail
#> 175 484.9539 1 6 113.73 4.8334 Fail
#> 176 359.4180 0 2 54.73 5.2512 Pass
#> 177 398.4547 0 3 51.13 4.5674 Fail
#> 178 500.1858 1 3 55.87 5.9747 Fail
#> 179 367.4821 1 3 49.77 4.2540 Fail
#> 180 334.3859 2 5 67.43 3.5116 Fail
#> 181 453.5382 1 4 54.57 8.5045 Pass
#> 182 286.1973 0 2 20.31 4.1286 Fail
#> 183 371.4535 1 2 63.63 4.8129 Pass
#> 184 420.3231 1 2 54.40 5.5777 Fail
#> 185 361.2225 3 3 65.12 4.6665 Fail
#> 186 332.5052 3 3 76.38 4.5174 Pass
#> 187 272.3013 0 3 42.85 4.1662 Fail
#> 188 337.1703 0 3 42.85 4.4284 Pass
#> 189 293.3173 1 4 55.40 3.1658 Fail
#> 190 327.4267 1 4 108.42 3.3785 Fail
#> 191 360.2296 1 4 83.12 3.5851 Pass
#> 192 415.5751 1 5 98.92 5.1112 Fail
#> 193 357.4060 2 3 67.01 4.3877 Pass
#> 194 278.7097 2 3 41.13 3.8790 Fail
#> 195 422.4364 3 5 100.02 4.2352 Fail
#> 196 378.4876 1 5 88.00 3.7843 Pass
#> 197 431.3125 1 4 54.71 4.9098 Fail
#> 198 265.3917 2 2 41.49 3.4042 Pass
#> 199 362.2676 2 4 56.84 3.9056 Fail
#> 200 440.5173 3 7 123.77 3.5500 Fail
#> 201 329.3726 2 5 66.07 2.4152 Pass
#> 202 480.5796 2 2 92.67 7.2172 Fail
#> 203 245.3174 1 2 38.33 3.5255 Pass
#> 204 358.4355 0 2 24.72 6.4826 Fail
#> 205 496.0004 1 2 47.67 7.4397 Fail
#> 206 417.4299 0 2 48.00 5.0091 Pass
#> 207 256.3865 1 2 27.09 4.9299 Fail
#> 208 335.8291 1 5 54.46 2.8947 Pass
#> 209 368.9037 1 4 41.05 4.9191 Fail
#> 210 470.1598 2 4 49.84 6.9694 Fail
#> 211 393.4829 2 7 88.86 2.4314 Pass
#> 212 440.2853 0 5 74.30 2.4449 Fail
#> 213 466.5579 1 8 112.31 2.0966 Fail
#> 214 416.2870 1 4 39.60 4.4058 Fail
#> 215 290.2438 1 4 50.70 4.1130 Fail
#> 216 290.2438 1 4 51.81 4.4057 Pass
#> 217 335.3109 0 3 94.35 3.4978 Fail
#> 218 362.4225 1 4 58.64 3.5192 Pass
#> 219 372.4174 2 2 67.37 5.0988 Fail
#> 220 373.4054 2 3 76.24 4.0225 Fail
#> 221 442.3078 2 3 57.78 5.7121 Pass
#> 222 427.3140 1 5 88.00 2.3543 Fail
#> 223 441.3181 1 4 54.71 4.3294 Pass
#> 224 420.6770 2 5 71.09 4.2420 Fail
#> 225 383.6675 1 3 45.48 4.3217 Fail
#> 226 420.5050 1 6 66.93 3.8737 Pass
#> 227 412.4846 3 5 86.88 4.7220 Fail
#> 228 382.2433 2 3 57.78 5.3841 Fail
#> 229 440.4484 4 6 107.89 4.4248 Fail
#> 230 366.3400 1 4 50.70 5.0847 Fail
#> 231 434.4846 1 3 87.92 5.5356 Pass
#> 232 380.4378 1 4 69.68 4.7102 Fail
#> 233 357.2446 1 2 34.15 4.9298 Pass
#> 234 430.5048 4 4 109.40 5.1926 Fail
#> 235 441.8562 1 5 87.07 5.0419 Fail
#> 236 403.4314 2 3 85.47 4.0061 Pass
#> 237 307.3697 1 4 101.58 2.0459 Fail
#> 238 456.5075 0 5 68.31 4.3195 Pass
#> 239 382.8634 1 5 88.00 2.2703 Fail
#> 240 381.8130 2 5 80.32 2.8968 Fail
#> 241 232.7091 0 2 16.13 3.3039 Pass
#> 242 319.3579 1 3 67.05 3.1872 Fail
#> 243 349.5168 1 4 108.42 4.4641 Pass
#> 244 303.7839 0 1 21.70 4.2684 Fail
#> 245 315.8377 0 1 12.47 5.3364 Fail
#> 246 312.4153 1 3 108.00 4.3189 Pass
#> 247 332.3501 0 2 56.51 5.3178 Fail
#> 248 189.2142 1 3 61.03 1.4288 Pass
#> 249 200.2800 1 2 27.09 3.1051 Fail
#> 250 318.3235 0 2 56.51 4.8316 Fail
#> 251 348.1807 2 3 62.47 4.8811 Pass
#> 252 341.4098 1 5 63.59 5.1999 Fail
#> 253 293.5307 0 1 35.53 3.1341 Pass
#> 254 287.7845 0 1 12.47 4.9084 Fail
#> 255 287.3591 1 3 51.80 4.4471 Fail
#> 256 268.1389 1 2 29.10 3.4358 Pass
#> 257 280.1604 1 2 29.10 3.8341 Fail
#> 258 201.2648 1 2 29.10 3.0857 Pass
#> 259 279.3370 1 4 44.70 2.6761 Fail
#> 260 265.3104 1 4 44.70 2.1899 Fail
#> 261 320.3890 2 4 59.07 4.3199 Pass
#> 262 326.3952 2 4 49.84 5.3906 Fail
#> 263 289.3319 3 3 60.94 3.9204 Pass
#> 264 273.7180 3 3 60.94 3.6764 Fail
#> 265 312.4068 1 3 35.94 3.1606 Fail
#> 266 199.2489 1 2 29.10 2.6950 Pass
#> 267 252.3149 2 3 57.94 2.6862 Fail
#> 268 254.3275 0 2 15.71 3.7398 Pass
#> 269 267.3505 1 3 66.05 4.0883 Fail
#> 270 298.7674 1 2 34.15 4.4970 Fail
#> 271 333.5731 2 3 41.13 4.7216 Pass
#> 272 274.3829 1 3 60.58 3.4279 Fail
#> 273 319.4203 1 2 75.80 3.5610 Pass
#> 274 331.4150 0 4 47.57 3.9406 Fail
#> 275 310.4151 1 3 70.23 4.6406 Fail
#> 276 245.2743 1 4 55.40 2.3200 Pass
#> 277 298.7674 1 2 34.15 4.5632 Fail
#> 278 319.4441 1 3 28.16 4.0719 Pass
#> 279 348.3959 1 5 68.29 3.9967 Fail
#> 280 287.3144 1 4 72.28 1.6009 Fail
#> 281 321.4169 1 3 37.39 4.3436 Pass
#> 282 280.3218 2 3 54.38 3.5652 Fail
#> 283 336.3852 1 4 60.45 3.5963 Pass
#> 284 274.3189 1 4 69.16 4.2202 Fail
#> 285 308.4423 1 2 53.16 6.2690 Fail
#> 286 245.2743 1 4 55.40 2.3200 Pass
#> 287 268.3541 0 2 15.71 4.0886 Fail
#> 288 268.3110 0 2 24.94 3.5243 Pass
#> 289 278.3059 1 2 55.13 3.2718 Fail
#> 290 345.8272 2 5 66.07 2.8741 Fail
#> 291 275.3085 1 4 55.11 3.2015 Pass
#> 292 359.4682 0 4 47.57 4.7719 Fail
#> 293 346.3966 0 5 49.85 3.3648 Pass
#> 294 228.3333 1 2 27.09 4.0175 Fail
#> 295 309.4061 0 4 28.07 3.4386 Fail
#> 296 323.3466 2 4 86.47 2.5607 Pass
#> 297 368.4751 1 4 31.40 5.0228 Fail
#> 298 501.3643 3 5 86.88 6.1688 Fail
#> 299 448.3646 2 4 49.84 7.3572 Fail
#> 300 291.3908 1 3 28.16 3.9106 Fail
#> 301 260.3386 2 6 83.24 1.1216 Pass
#> 302 277.7929 1 3 28.16 3.3257 Fail
#> 303 288.3008 0 3 52.08 3.6636 Pass
#> 304 325.5883 2 3 41.13 3.9357 Fail
#> 305 261.4030 2 2 32.26 4.3590 Fail
#> 306 355.4332 1 4 37.39 4.3247 Pass
#> 307 307.4333 1 3 28.16 3.6321 Fail
#> 308 270.3286 1 1 28.68 4.7890 Pass
#> 309 293.4067 1 3 28.16 3.5697 Fail
#> 310 199.2489 1 2 29.10 2.7816 Fail
#> 311 350.0277 2 3 41.13 5.1805 Pass
#> 312 281.1344 2 2 40.46 4.0663 Fail
#> 313 389.5341 1 4 29.95 4.7640 Pass
#> 314 279.3801 1 3 28.16 3.3630 Fail
#> 315 608.7247 1 3 72.86 6.9672 Fail
#> 316 324.4175 1 3 45.59 2.6207 PassBioavailability prediction
predict_oral_bioavailability(properties)
#> MW nHBDon nHBAcc TopoPSA ALogP OralBioavailability
#> 1 356.4180 2 3 54.38 5.8914 Low
#> 2 451.5605 2 3 70.50 8.1237 Low
#> 3 358.3885 1 3 85.22 3.9521 High
#> 4 472.4570 4 8 159.72 5.6735 Low
#> 5 310.3720 1 3 75.99 3.7630 High
#> 6 524.5732 4 4 127.86 6.3384 Low
#> 7 406.4993 1 4 90.90 4.8441 High
#> 8 637.7222 0 5 107.66 7.0274 Low
#> 9 554.5051 0 3 55.84 6.4874 Low
#> 10 411.6242 1 4 35.58 4.2339 High
#> 11 390.4999 1 3 79.46 4.1867 High
#> 12 476.0349 0 3 62.90 7.2190 Low
#> 13 400.9424 1 3 45.48 3.8604 High
#> 14 384.4878 1 3 35.94 4.0949 High
#> 15 393.4003 1 3 49.77 4.5734 High
#> 16 354.4618 1 3 26.71 4.1113 High
#> 17 571.6646 0 4 54.45 6.8874 Low
#> 18 388.5062 2 4 61.02 4.4830 High
#> 19 445.5213 2 4 44.37 4.7031 High
#> 20 218.2522 0 4 41.90 0.9043 High
#> 21 357.7981 1 7 78.66 2.1145 High
#> 22 414.4816 0 5 107.35 4.2277 High
#> 23 400.4549 0 5 107.35 3.7415 High
#> 24 303.3810 2 5 99.33 2.8064 High
#> 25 362.4290 3 7 82.18 3.7992 High
#> 26 362.4326 1 2 15.27 4.3255 High
#> 27 418.5753 0 3 33.53 4.7073 High
#> 28 413.5125 2 3 61.27 4.8044 High
#> 29 479.9994 2 4 62.83 4.5669 High
#> 30 438.8961 1 4 50.80 3.6605 High
#> 31 586.7410 1 5 118.62 5.9067 Low
#> 32 425.9519 1 5 48.83 4.6466 High
#> 33 463.9572 0 4 109.53 4.4949 High
#> 34 465.5855 1 4 63.27 4.6322 High
#> 35 462.4235 1 4 44.81 3.1807 High
#> 36 434.5526 1 4 86.88 4.5343 High
#> 37 462.6058 1 4 86.88 4.8900 High
#> 38 448.5792 1 4 86.88 4.5412 High
#> 39 409.5032 1 4 103.68 3.6894 High
#> 40 468.9976 1 4 86.88 5.1987 Low
#> 41 391.4820 2 3 48.13 3.9869 High
#> 42 484.5872 1 4 67.87 5.2310 Low
#> 43 413.5157 2 5 64.26 3.7656 High
#> 44 398.5011 2 4 61.02 4.6285 High
#> 45 495.0604 2 6 67.50 4.7107 High
#> 46 497.7411 1 6 79.95 4.4994 High
#> 47 458.6204 1 4 78.40 6.0283 Low
#> 48 444.5938 1 4 78.40 5.5421 Low
#> 49 397.5356 1 5 80.89 3.5364 High
#> 50 493.5983 1 5 90.87 4.6224 High
#> 51 453.5748 1 4 63.27 4.0869 High
#> 52 367.3992 2 6 87.74 2.8245 High
#> 53 456.9675 1 5 58.12 4.3794 High
#> 54 456.9675 1 5 58.12 4.3794 High
#> 55 460.5275 2 2 75.82 6.6530 Low
#> 56 459.6084 1 5 81.64 4.6594 High
#> 57 423.4221 1 5 115.94 3.7888 High
#> 58 487.0161 1 6 83.15 3.6188 High
#> 59 420.4806 1 5 121.98 3.4845 High
#> 60 445.5113 1 6 82.71 3.0586 High
#> 61 340.7793 0 3 33.20 4.6625 High
#> 62 367.3992 1 2 86.48 4.0561 High
#> 63 383.4815 1 4 59.00 4.2014 High
#> 64 480.5780 0 5 84.53 5.2072 Low
#> 65 395.5197 0 4 83.56 4.6735 High
#> 66 376.4243 1 2 47.17 4.9369 High
#> 67 458.6188 1 4 96.86 4.5785 High
#> 68 450.5735 1 4 77.88 5.4409 Low
#> 69 426.5789 1 3 133.00 5.8538 Low
#> 70 420.5501 1 3 104.76 5.9004 Low
#> 71 425.9519 1 5 48.83 4.7928 High
#> 72 354.8059 2 3 41.13 5.5209 Low
#> 73 363.4536 1 4 54.46 4.6697 High
#> 74 405.4904 1 4 63.69 4.8729 High
#> 75 396.9106 1 3 41.57 4.2710 High
#> 76 434.5316 1 5 66.93 4.2618 High
#> 77 341.7193 1 4 55.11 4.4876 High
#> 78 405.4904 0 4 54.90 3.8560 High
#> 79 339.3460 1 2 86.48 3.3585 High
#> 80 389.7904 1 2 95.71 3.5203 High
#> 81 359.7643 1 2 86.48 3.5367 High
#> 82 416.5167 1 5 121.98 3.5627 High
#> 83 384.4937 1 5 74.86 3.8988 High
#> 84 397.4925 1 3 90.68 4.3726 High
#> 85 431.5487 1 3 87.66 7.1551 Low
#> 86 510.4217 1 2 38.33 6.6888 Low
#> 87 326.4419 0 3 99.56 4.6354 High
#> 88 249.7397 2 3 36.95 2.1546 High
#> 89 292.3325 0 3 41.90 3.7709 High
#> 90 293.3173 0 2 47.89 3.9411 High
#> 91 283.7096 0 2 38.66 4.2731 High
#> 92 273.3276 1 3 49.77 3.0997 High
#> 93 314.4194 1 2 46.53 6.0850 Low
#> 94 267.3295 1 4 55.11 3.2326 High
#> 95 368.6529 2 3 49.33 4.3242 High
#> 96 468.3386 0 5 74.30 3.1425 High
#> 97 328.1602 0 2 38.66 4.3571 High
#> 98 420.5034 2 3 58.29 6.8663 Low
#> 99 315.6754 2 3 49.33 3.9540 High
#> 100 403.9084 1 5 125.49 4.1159 High
#> 101 327.6927 1 4 55.11 4.0014 High
#> 102 494.5455 2 8 110.98 2.0218 High
#> 103 413.5765 1 2 57.34 6.2161 Low
#> 104 559.6258 1 5 53.40 6.4241 Low
#> 105 286.3280 0 2 34.89 4.2707 High
#> 106 294.4395 3 6 74.76 4.1261 High
#> 107 592.6492 1 4 67.87 6.9870 Low
#> 108 274.3156 1 2 64.36 3.0657 High
#> 109 411.9494 1 3 72.22 5.7612 Low
#> 110 301.4050 1 2 67.54 3.8328 High
#> 111 346.4208 2 4 86.44 3.8400 High
#> 112 465.6113 0 2 65.24 7.6743 Low
#> 113 377.8626 1 2 56.79 4.3119 High
#> 114 347.8365 1 2 47.56 4.3283 High
#> 115 314.4658 2 2 37.19 4.2308 High
#> 116 353.3726 2 6 87.74 1.6457 High
#> 117 385.8657 1 3 83.64 5.0629 Low
#> 118 500.5677 1 6 113.73 5.0774 Low
#> 119 460.5468 0 5 86.64 6.0652 Low
#> 120 546.5889 1 6 75.71 5.7672 Low
#> 121 338.2720 2 2 32.26 4.8755 High
#> 122 479.5309 2 7 98.09 2.7260 High
#> 123 310.4340 2 2 37.19 4.2018 High
#> 124 459.9218 0 3 57.53 6.8199 Low
#> 125 309.3167 0 2 57.12 3.5759 High
#> 126 292.5033 1 2 15.27 3.8729 High
#> 127 367.5252 2 3 41.49 4.7391 High
#> 128 281.2700 2 3 96.21 3.2356 High
#> 129 282.5511 1 2 38.33 3.0808 High
#> 130 391.8892 2 2 59.95 4.4488 High
#> 131 343.3794 2 3 67.01 4.0389 High
#> 132 621.7718 0 7 94.76 8.0416 Low
#> 133 370.4860 2 4 61.80 3.9713 High
#> 134 659.6837 0 4 91.37 6.4236 Low
#> 135 468.0990 0 3 53.26 8.6561 Low
#> 136 422.3131 1 2 56.79 4.3959 High
#> 137 357.4043 1 5 75.02 1.7787 High
#> 138 387.4767 1 2 31.92 5.8080 Low
#> 139 286.7534 0 1 26.30 4.2597 High
#> 140 377.8626 2 2 59.95 4.1000 High
#> 141 364.4384 1 4 60.45 5.0167 Low
#> 142 657.7540 0 5 80.75 7.0971 Low
#> 143 338.2720 2 2 32.26 4.9542 High
#> 144 347.8365 2 2 50.72 4.1164 High
#> 145 359.4013 2 6 115.98 1.5991 High
#> 146 494.6477 1 5 96.11 4.7480 High
#> 147 386.4920 0 6 80.29 3.4616 High
#> 148 436.5684 1 4 90.79 5.2410 Low
#> 149 335.4435 1 3 46.92 4.1187 High
#> 150 410.4207 2 8 115.22 1.0092 High
#> 151 334.3693 1 2 73.91 3.5003 High
#> 152 322.4447 2 2 37.19 4.4796 High
#> 153 574.2378 2 2 37.19 5.6360 Low
#> 154 631.7167 0 4 72.91 6.8546 Low
#> 155 496.6825 2 4 76.66 4.9598 High
#> 156 349.8524 2 2 50.72 3.7984 High
#> 157 261.7471 2 2 32.26 3.7257 High
#> 158 337.4179 2 2 40.71 5.3601 Low
#> 159 308.4181 2 2 37.19 4.0234 High
#> 160 309.8126 0 3 57.78 3.5043 High
#> 161 419.4755 2 4 67.27 5.7020 Low
#> 162 367.2702 2 3 46.42 3.8192 High
#> 163 282.1639 1 2 46.53 2.6255 High
#> 164 312.1899 1 2 55.76 2.6091 High
#> 165 394.4213 1 2 92.37 3.4675 High
#> 166 487.7631 2 4 71.45 6.1295 Low
#> 167 453.3181 2 4 71.45 5.4651 Low
#> 168 432.8997 2 4 71.45 5.2869 Low
#> 169 447.5288 2 4 67.27 6.1951 Low
#> 170 279.3994 0 2 54.84 3.0059 High
#> 171 395.7213 1 3 26.71 4.5898 High
#> 172 321.7992 2 2 50.72 3.6366 High
#> 173 401.8857 2 3 49.33 5.5740 Low
#> 174 354.4021 2 4 62.22 4.1527 High
#> 175 484.9539 1 6 113.73 4.8334 High
#> 176 359.4180 0 2 54.73 5.2512 Low
#> 177 398.4547 0 3 51.13 4.5674 High
#> 178 500.1858 1 3 55.87 5.9747 Low
#> 179 367.4821 1 3 49.77 4.2540 High
#> 180 334.3859 2 5 67.43 3.5116 High
#> 181 453.5382 1 4 54.57 8.5045 Low
#> 182 286.1973 0 2 20.31 4.1286 High
#> 183 371.4535 1 2 63.63 4.8129 High
#> 184 420.3231 1 2 54.40 5.5777 Low
#> 185 361.2225 3 3 65.12 4.6665 High
#> 186 332.5052 3 3 76.38 4.5174 High
#> 187 272.3013 0 3 42.85 4.1662 High
#> 188 337.1703 0 3 42.85 4.4284 High
#> 189 293.3173 1 4 55.40 3.1658 High
#> 190 327.4267 1 4 108.42 3.3785 High
#> 191 360.2296 1 4 83.12 3.5851 High
#> 192 415.5751 1 5 98.92 5.1112 Low
#> 193 357.4060 2 3 67.01 4.3877 High
#> 194 278.7097 2 3 41.13 3.8790 High
#> 195 422.4364 3 5 100.02 4.2352 High
#> 196 378.4876 1 5 88.00 3.7843 High
#> 197 431.3125 1 4 54.71 4.9098 High
#> 198 265.3917 2 2 41.49 3.4042 High
#> 199 362.2676 2 4 56.84 3.9056 High
#> 200 440.5173 3 7 123.77 3.5500 High
#> 201 329.3726 2 5 66.07 2.4152 High
#> 202 480.5796 2 2 92.67 7.2172 Low
#> 203 245.3174 1 2 38.33 3.5255 High
#> 204 358.4355 0 2 24.72 6.4826 Low
#> 205 496.0004 1 2 47.67 7.4397 Low
#> 206 417.4299 0 2 48.00 5.0091 Low
#> 207 256.3865 1 2 27.09 4.9299 High
#> 208 335.8291 1 5 54.46 2.8947 High
#> 209 368.9037 1 4 41.05 4.9191 High
#> 210 470.1598 2 4 49.84 6.9694 Low
#> 211 393.4829 2 7 88.86 2.4314 High
#> 212 440.2853 0 5 74.30 2.4449 High
#> 213 466.5579 1 8 112.31 2.0966 High
#> 214 416.2870 1 4 39.60 4.4058 High
#> 215 290.2438 1 4 50.70 4.1130 High
#> 216 290.2438 1 4 51.81 4.4057 High
#> 217 335.3109 0 3 94.35 3.4978 High
#> 218 362.4225 1 4 58.64 3.5192 High
#> 219 372.4174 2 2 67.37 5.0988 Low
#> 220 373.4054 2 3 76.24 4.0225 High
#> 221 442.3078 2 3 57.78 5.7121 Low
#> 222 427.3140 1 5 88.00 2.3543 High
#> 223 441.3181 1 4 54.71 4.3294 High
#> 224 420.6770 2 5 71.09 4.2420 High
#> 225 383.6675 1 3 45.48 4.3217 High
#> 226 420.5050 1 6 66.93 3.8737 High
#> 227 412.4846 3 5 86.88 4.7220 High
#> 228 382.2433 2 3 57.78 5.3841 Low
#> 229 440.4484 4 6 107.89 4.4248 High
#> 230 366.3400 1 4 50.70 5.0847 Low
#> 231 434.4846 1 3 87.92 5.5356 Low
#> 232 380.4378 1 4 69.68 4.7102 High
#> 233 357.2446 1 2 34.15 4.9298 High
#> 234 430.5048 4 4 109.40 5.1926 Low
#> 235 441.8562 1 5 87.07 5.0419 Low
#> 236 403.4314 2 3 85.47 4.0061 High
#> 237 307.3697 1 4 101.58 2.0459 High
#> 238 456.5075 0 5 68.31 4.3195 High
#> 239 382.8634 1 5 88.00 2.2703 High
#> 240 381.8130 2 5 80.32 2.8968 High
#> 241 232.7091 0 2 16.13 3.3039 High
#> 242 319.3579 1 3 67.05 3.1872 High
#> 243 349.5168 1 4 108.42 4.4641 High
#> 244 303.7839 0 1 21.70 4.2684 High
#> 245 315.8377 0 1 12.47 5.3364 Low
#> 246 312.4153 1 3 108.00 4.3189 High
#> 247 332.3501 0 2 56.51 5.3178 Low
#> 248 189.2142 1 3 61.03 1.4288 High
#> 249 200.2800 1 2 27.09 3.1051 High
#> 250 318.3235 0 2 56.51 4.8316 High
#> 251 348.1807 2 3 62.47 4.8811 High
#> 252 341.4098 1 5 63.59 5.1999 Low
#> 253 293.5307 0 1 35.53 3.1341 High
#> 254 287.7845 0 1 12.47 4.9084 High
#> 255 287.3591 1 3 51.80 4.4471 High
#> 256 268.1389 1 2 29.10 3.4358 High
#> 257 280.1604 1 2 29.10 3.8341 High
#> 258 201.2648 1 2 29.10 3.0857 High
#> 259 279.3370 1 4 44.70 2.6761 High
#> 260 265.3104 1 4 44.70 2.1899 High
#> 261 320.3890 2 4 59.07 4.3199 High
#> 262 326.3952 2 4 49.84 5.3906 Low
#> 263 289.3319 3 3 60.94 3.9204 High
#> 264 273.7180 3 3 60.94 3.6764 High
#> 265 312.4068 1 3 35.94 3.1606 High
#> 266 199.2489 1 2 29.10 2.6950 High
#> 267 252.3149 2 3 57.94 2.6862 High
#> 268 254.3275 0 2 15.71 3.7398 High
#> 269 267.3505 1 3 66.05 4.0883 High
#> 270 298.7674 1 2 34.15 4.4970 High
#> 271 333.5731 2 3 41.13 4.7216 High
#> 272 274.3829 1 3 60.58 3.4279 High
#> 273 319.4203 1 2 75.80 3.5610 High
#> 274 331.4150 0 4 47.57 3.9406 High
#> 275 310.4151 1 3 70.23 4.6406 High
#> 276 245.2743 1 4 55.40 2.3200 High
#> 277 298.7674 1 2 34.15 4.5632 High
#> 278 319.4441 1 3 28.16 4.0719 High
#> 279 348.3959 1 5 68.29 3.9967 High
#> 280 287.3144 1 4 72.28 1.6009 High
#> 281 321.4169 1 3 37.39 4.3436 High
#> 282 280.3218 2 3 54.38 3.5652 High
#> 283 336.3852 1 4 60.45 3.5963 High
#> 284 274.3189 1 4 69.16 4.2202 High
#> 285 308.4423 1 2 53.16 6.2690 Low
#> 286 245.2743 1 4 55.40 2.3200 High
#> 287 268.3541 0 2 15.71 4.0886 High
#> 288 268.3110 0 2 24.94 3.5243 High
#> 289 278.3059 1 2 55.13 3.2718 High
#> 290 345.8272 2 5 66.07 2.8741 High
#> 291 275.3085 1 4 55.11 3.2015 High
#> 292 359.4682 0 4 47.57 4.7719 High
#> 293 346.3966 0 5 49.85 3.3648 High
#> 294 228.3333 1 2 27.09 4.0175 High
#> 295 309.4061 0 4 28.07 3.4386 High
#> 296 323.3466 2 4 86.47 2.5607 High
#> 297 368.4751 1 4 31.40 5.0228 Low
#> 298 501.3643 3 5 86.88 6.1688 Low
#> 299 448.3646 2 4 49.84 7.3572 Low
#> 300 291.3908 1 3 28.16 3.9106 High
#> 301 260.3386 2 6 83.24 1.1216 High
#> 302 277.7929 1 3 28.16 3.3257 High
#> 303 288.3008 0 3 52.08 3.6636 High
#> 304 325.5883 2 3 41.13 3.9357 High
#> 305 261.4030 2 2 32.26 4.3590 High
#> 306 355.4332 1 4 37.39 4.3247 High
#> 307 307.4333 1 3 28.16 3.6321 High
#> 308 270.3286 1 1 28.68 4.7890 High
#> 309 293.4067 1 3 28.16 3.5697 High
#> 310 199.2489 1 2 29.10 2.7816 High
#> 311 350.0277 2 3 41.13 5.1805 Low
#> 312 281.1344 2 2 40.46 4.0663 High
#> 313 389.5341 1 4 29.95 4.7640 High
#> 314 279.3801 1 3 28.16 3.3630 High
#> 315 608.7247 1 3 72.86 6.9672 Low
#> 316 324.4175 1 3 45.59 2.6207 High