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mol AM1_dipolAM1_E AM1_Eele AM1_HF AM1_HOMAM1_LUMapol ASA_H glob

S1 3.861356 -82731.2 -534301 -32.4687 -9.18631 -1.24425 52.76979 493.6988 0.057379


S2 3.955259 -93602.3 -582395 -77.6273 -9.22136 -1.37261 52.66 495.4686 0.055995
S3 3.790392 -104472 -635151 -121.675 -9.28432 -1.55545 52.55021 500.8919 0.055772
S4 3.712994 -101905 -629189 -83.5052 -9.2996 -1.54647 54.1732 518.7641 0.045254
S6 4.111656 -90124.9 -579655 -77.0994 -8.99109 -1.24484 53.57179 499.9675 0.049546
S7 2.830542 -97515.7 -640149 -118.907 -9.02431 -1.05226 54.37379 509.8686 0.075073
S8 3.141315 -108385 -693120 -162.489 -9.10185 -1.25967 54.264 519.5997 0.073714
S9 2.981805 -105819 -687083 -124.935 -9.09618 -1.21701 55.887 531.2087 0.07415
S10 3.051129 -105346 -685059 -113.143 -9.12073 -1.22326 56.757 552.7451 0.074318
S11 4.008824 -108386 -694334 -163.129 -9.08965 -1.25182 54.264 519.2462 0.073722
S12 3.695341 -105819 -688317 -124.876 -9.08736 -1.25324 55.887 539.6513 0.072732
S13 3.830744 -105346 -686320 -112.554 -9.11511 -1.3095 56.757 544.7639 0.071579
S15 5.834091 -93708.1 -649745 0.10339 -8.4561 -1.07412 59.39017 530.1091 0.050889
S16 3.729407 -101538 -700991 7.1235 -8.42618 -1.18537 61.77338 565.1504 0.037485
S17 2.281944 -102580 -720578 77.80438 -9.02018 -1.5585 64.70376 580.1209 0.037501
S19 3.152107 -88388.2 -619216 58.07841 -9.29107 -1.80914 58.33696 518.2939 0.218847
S20 3.70238 -96219 -663618 63.6957 -9.3778 -1.97139 60.72017 559.2701 0.229643
S21 4.036043 -107089 -719058 19.49974 -9.49426 -2.05918 60.61037 566.5252 0.228768
S22 3.863799 -104522 -712964 57.80432 -9.46868 -2.05854 62.23338 579.2182 0.228138
S23 3.905925 -104049 -710858 70.1901 -9.49084 -2.08511 63.10337 599.8091 0.227992
S24 2.950047 -104050 -709826 69.62908 -9.42031 -2.08186 63.10337 601.6042 0.229807
S25 3.591844 -96692.1 -665636 51.35976 -9.36223 -1.93654 59.85017 542.1188 0.226354
S26 3.975159 -107562 -721035 7.15161 -9.47764 -2.0246 59.74038 553.752 0.225644
S27 3.795105 -104995 -714951 45.45504 -9.45271 -2.02397 61.36338 564.634 0.225109
S28 3.840938 -104522 -712877 57.83596 -9.47521 -2.05045 62.23338 583.3377 0.224858
S30 1.593705 -107525 -693145 -107.114 -8.67771 -1.34358 59.64917 560.7053 0.011267
S32 3.623761 -107628 -740643 -100.206 -8.52245 -1.18485 63.65455 601.6386 0.012238
S33 4.902704 -97314 -653278 -92.622 -9.04856 -1.10489 59.75896 563.1674 0.048178
S34 5.125017 -108184 -707595 -136.713 -9.09683 -1.31594 59.64917 567.3867 0.04811
logP(o/w) logS mr vol IC50 LOGIC50
1.662 -1.68834 8.106598 260.5 5.981 0.776774
1.456 -0.86991 8.189016 264.5 3.38 0.528917
1.25 -0.99183 8.239458 266.375 0.874 -0.05849
1.689 -1.43342 8.698301 278 1.516 0.180699
0.647 -0.34368 8.242492 265.625 2.592 0.413635
-0.368 0.06063 8.376224 273 0.397 -0.40121
-0.574 -0.06129 8.458642 275.125 0.063 -1.20066
-0.135 -0.50288 8.886285 285.25 0.095 -1.02228
0.071 -0.83113 9.132195 298.25 0.139 -0.85699
-0.574 -0.06129 8.458642 276.125 0.032 -1.49485
-0.135 -0.50288 8.886285 289.875 0.069 -1.16115
0.071 -0.83113 9.132195 300.5 0.091 -1.04096
0.885 -0.85178 9.12172 293.125 0.639 -0.1945
1.324 -1.74354 9.87987 319.625 0.368 -0.43415
1.387 -3.58567 10.24542 321.625 0.238 -0.62342
1.175 -2.67772 9.022014 288.625 0.421 -0.37572
1.614 -3.25603 9.780846 313.75 0.296 -0.52871
1.408 -3.37795 9.865444 319.5 0.191 -0.71897
1.847 -3.81954 10.29309 327.875 0.326 -0.48678
2.053 -4.14779 10.5078 339.375 0.467 -0.33068
2.053 -4.14779 10.5078 339.375 0.319 -0.49621
1.408 -2.92778 9.534937 302.25 0.273 -0.56384
1.202 -3.0497 9.619535 305 0.056 -1.25181
1.641 -3.49129 10.01598 316.125 0.158 -0.80134
1.847 -3.81954 10.29309 329.25 0.395 -0.4034
1.325 -1.18259 9.258773 299.75 0.153 -0.81531
1.128 -0.68809 9.811951 323.25 0.419 -0.37779
1.531 -1.06067 9.173492 303.25 0.798 -0.098
1.325 -1.18259 9.258773 305.375 0.652 -0.18575
mol IC50 logP(o/w) logP(o/w)
S10 0.032 -0.574 7-F 2,4-(OH)2 - -0.574
S23 0.056 1.202 7-F 4-Cl S -0.574
S7 0.063 -0.574 6-F 2,4-(OH)2 - -0.368
S11 0.069 -0.135 7-Cl 2,4-(OH)2 - -0.135
S12 0.091 0.071 7-Br 2,4-(OH)2 - -0.135
S8 0.095 -0.135 6-Cl 2,4-(OH)2 - 0.071
S9 0.139 0.071 6-Br 2,4-(OH)2 - 0.071
S26 0.153 1.325 7-F 4-OH CH=CH 0.647
S24 0.158 1.641 7-Cl 4-Cl S 0.885
S18 0.191 1.408 7-F 4-Br S 1.128
S15 0.238 1.387 7-Cl 2-benzothiophenec - 1.175
S22 0.273 1.408 H 4-Cl S 1.202
S17 0.296 1.614 H 4-Br S 1.25
S21 0.319 2.053 6-Br 4-Br S 1.324
S19 0.326 1.847 7-Cl 4-Br S 1.325
S14 0.368 1.324 7-Br 3-indolc - 1.325
S25 0.395 1.847 7-Br 4-Cl S 1.387
S6 0.397 -0.368 H 2,4-(OH)2 - 1.408
S27 0.419 1.128 H 3-OCH3, 4-OH CH=CH 1.408
S16 0.421 1.175 H H S 1.456
S20 0.467 2.053 7-Br 4-Br S 1.531
S13 0.639 0.885 H 3-indolc - 1.614
S29 0.652 1.325 7-F 4-OH CH2=CH2 1.641
S28 0.798 1.531 H 4-OH CH2=CH2 1.662
S3 0.874 1.25 7-F 4-F - 1.689
S4 1.516 1.689 7-Cl 4-F - 1.847
S5 2.592 0.647 H 4-OH - 1.847
S2 3.38 1.456 H 4-F - 2.053
S1 5.981 1.662 H H - 2.053
IC50 mol IC50 logP(o/w)
7-F 2,4-(OH)2 - 0.032 S10 0.032 -0.574
6-F 2,4-(OH)2 - 0.063 S7 0.063 -0.574
H 2,4-(OH)2 - 0.397 S6 0.397 -0.368
7-Cl 2,4-(OH)2 - 0.069 S11 0.069 -0.135
6-Cl 2,4-(OH)2 - 0.095 S8 0.095 -0.135
7-Br 2,4-(OH)2 - 0.091 S12 0.091 0.071
6-Br 2,4-(OH)2 - 0.139 S9 0.139 0.071
H 4-OH - 2.592 S5 2.592 0.647
H 3-indolc - 0.639 S13 0.639 0.885
H 3-OCH3, 4-OH CH=CH 0.419 S27 0.419 1.128
H H S 0.421 S16 0.421 1.175
7-F 4-Cl S 0.056 S23 0.056 1.202
7-F 4-F - 0.874 S3 0.874 1.25
7-Br 3-indolc - 0.368 S14 0.368 1.324
7-F 4-OH CH=CH 0.153 S26 0.153 1.325
7-F 4-OH CH2=CH2 0.652 S29 0.652 1.325
7-Cl 2-benzothiophenec - 0.238 S15 0.238 1.387
7-F 4-Br S 0.191 S18 0.191 1.408
H 4-Cl S 0.273 S22 0.273 1.408
H 4-F - 3.38 S2 3.38 1.456
H 4-OH CH2=CH2 0.798 S28 0.798 1.531
H 4-Br S 0.296 S17 0.296 1.614
7-Cl 4-Cl S 0.158 S24 0.158 1.641
H H - 5.981 S1 5.981 1.662
7-Cl 4-F - 1.516 S4 1.516 1.689
7-Cl 4-Br S 0.326 S19 0.326 1.847
7-Br 4-Cl S 0.395 S25 0.395 1.847
6-Br 4-Br S 0.319 S21 0.319 2.053
7-Br 4-Br S 0.467 S20 0.467 2.053

gugus halogen
Chart Title
7

6
5

4 IC50
logP(o/w)
Axis Title 3

0
1 4 7 10 13 16 19 22 25 28
-1