Ci5b00642 Si 001

NO name smi Dataset logPapp Pred-MLR Pred-PLS Pred-SVM
A-1O1c2c(CC(O)C1c1cc(O)c(O)cc1)c(O)cc(O)c2
(-)-epicatechin Tr -6.2199998 -5.446741 -5.446741 -5.450501
(2E,4Z,8Z)-N-isobutyldodeca-2,4,10-triene-8
A-10 O=C(NCC(C)C)\C=C\C=C/CCC#C\C=C/C
-ynamideTr -3.8599999 -3.678015 -3.678015 -3.906016
Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(N(CC1)CCCC)C
A-100 CNV 97104 Tr -4.8600001 -4.671737 -4.671737 -4.730775
O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(OC)cc3)C=C[C@@H]2O
A-101 codeine Tr -4.0900002 -4.72588 -4.72588 -4.78444
A-104 coumarin O1c2c(C=CC1=O)cccc2 Tr -4.25 -4.937465 -4.937465 -4.601024
A-105 creatinine O=C1NC(=N)N(C1)C Tr -5.9354091 -5.177301 -5.177301 -5.273234
A-108 O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(O)cc1
daidzein Tr -4.6799998 -3.995823 -3.995823 -4.019381
C[C@@]3([C@@H]4[C@H]([C@@H]5CC[C@@](O)(C#C)[C@]5(CC4)C)CCC3=Cc12)C
A-110 danazol Tr -4.8400002 -4.720303 -4.720303 -4.736525
A-111 davidigenin
Oc1cc(O)ccc1C(=O)CCc1ccc(O)cc1Tr -4.7399998 -5.920344 -5.920344 -6.408969
[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C
A-114dexamethasone Tr -4.8299999 -4.70714 -4.70714 -4.752604
(O)(C(=O)CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C
dexamethasone
A-115 b D glucoside Tr -6.54 -4.712791 -4.712791 -4.510193
)(C(=O)CO[C@H]4O[C@@H](C(O)=O)[C@H](O)[C@@H](O)[C@@H]4O)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12
dexamethasone
A-116 b D glucuronide Tr -6.1199999 -4.733266 -4.733266 -4.386797
A-119Clc1cc2c(N(C)C(=O)CN=C2c2ccccc2)cc1
diazepam Tr -4.4499998 -5.854772 -5.854771 -6.012219
(C[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](O)
A-121 digoxin Tr -5.585 -4.400374 -4.400374 -4.247487
O=Cc1n(Cc2ccc(cc2)-c2ccccc2-c2[nH]nnn2)c(nc1CC)CCC
A-124 DMP 581 Tr -5.48 -5.911922 -5.911922 -5.842474
A-127
O1c2c(ccc(C)c2C)C(=O)c2c1c(ccc2)CC(O)=O
DMXAA Tr -4.5999999 -5.094561 -5.094561 -4.937029
O)=O)[C@@H](O)[C@@H](O)[C@H](O)C1OC(=O)Cc1c2Oc3c(ccc(C)c3C)C(=O)c2ccc1
A-128 DMXAA-G Tr -6.52 -5.421735 -5.421735 -5.461827
A-129 dopamineOc1cc(ccc1O)CCN Tr -5.0300002 -4.899942 -4.899942 -4.764024
O1c2c(c3OC(=O)C=Cc3cc2)[C@H](OC(=O)C)[C@H](OC(=O)\C(=C\C)\C)C1(C)C
A-132 d-praeruptorin Tr -4.5799999 -4.972596 -4.972596 -4.824521
O=C1N(c2c(cccc2)C1(Cc1ccncc1)Cc1ccncc1)c1ccccc1
A-134 DUP 996 Tr -4.6199999 -3.939021 -3.939021 -4.362731
[C@H](OC(=O)\C=C\c2cc(O)c(O)cc2)[C@H](O[C@@H](OCCc2cc(O)c(O)cc2)[C@@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O
A-137 echinacoside Tr -6.6500001 -4.883739 -4.883739 -4.722163
4OCOc4c3)[C@H]2O[C@@H]2O[C@H]3[C@@H](O[C@@H](OC3)C)[C@H](O)[C@H]2O)c2cc(OC)c(O)c(OC)c2)C1=O
A-138 eetoposide Tr -6.1499996 -6.137838 -6.137838 -6.170001
O(CC(O)=O)c1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCNCC1
A-139 EF5154 Tr -6.1199999 -6.359795 -6.359795 -6.478322
O(CC(OCCCC)=O)c1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCNCC1
A-141 EF5170 Tr -5.79 -5.65478 -5.65478 -5.976149
O(CC(OC(CCCC)C)=O)c1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCNCC1
A-145 EF5232 Tr -5.29 -4.97161 -4.97161 -5.227737
O(CC(OC(CCCCCC)C)=O)c1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCNCC1
A-146 EF5242 Tr -4.7399998 -5.009654 -5.009654 -5.259166
C(=O)N2CCC(N3CC(=O)N(CC3)CC(=O)c3ccc(OCC(OCCCC)=O)cc3)CC2)=C(OC1=O)C
A-147 EF5248 Tr -4.3499999 -5.040296 -5.040296 -5.192364
=O)N2CCC(N3CC(=O)N(CC3)CC(=O)c3ccc(OCC(OC4CCCCC4)=O)cc3)CC2)=C(OC1=O)C
A-148 EF5249 Tr -4.3099999 -4.889502 -4.889502 -5.262142
CC(OCC)=O)c1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCN(CC1)C(OC(OC(=O)C)C)=O
A-149 EF5251 Tr -4.2800002 -4.256376 -4.256376 -4.115571
2)C1=O)=C\COC(=O)N1CCC(N2CC(=O)N(CC2)CC(=O)c2ccc(OCC(OC3CCCCC3)=O)cc2)CC1
A-150 EF5261 Tr -4.4000001 -4.396658 -4.396658 -4.602837
(OC(=O)COc2ccc(cc2)C(=O)CN2CCN(CC2=O)C2CCN(CC2)C(OC(OC(=O)C)C)=O)CC1
A-151 EF5264 Tr -4.5100002 -4.522803 -4.522803 -4.409239
(COCC)COCC)=O)c1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCN(CC1)C(OC(OC(=O)C)C)=O
A-152 EF5265 Tr -4.1500001 -4.493571 -4.493571 -4.547197
OCC)=O)c1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCN(CC1)C(OC(OC(=O)C)C(C)(C)C)=O
A-153 EF5270 Tr -4.02 -4.526997 -4.526997 -4.43232
)=O)c1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCN(CC1)C(OC(OC(=O)C(C)(C)C)C(C)(C)C)=O
A-154 EF5278 Tr -4 -4.426956 -4.426956 -4.279342
OCC)=O)c1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCN(CC1)C(OC(OC(=O)C(C)(C)C)C)=O
A-155 EF5283 Tr -4.1399999 -4.460418 -4.460418 -4.170705
COc1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCN(CC1)C(OCOC(=O)C(C)(C)C)=O)C1CCCCC1
A-158 EF5292 Tr -4.4400001 -4.413806 -4.413806 -4.449702
OC(=O)C[C@H](NC(=O)[C@@H]1CCCN(C1)C(=O)CCC1CCNCC1)c1cccnc1
A-159 elarofiban Tr -6.21 -4.479774 -4.479774 -4.098374
A-16
5-chlorosalicylic
Clc1cc(C(O)=O)c(O)cc1
acid Tr -4.98 -4.138836 -4.138836 -4.037742
A-161 ephedrine OC(C(NC)C)c1ccccc1 Tr -4.9699998 -5.814473 -5.814473 -6.08614
O1c2c(C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]1c1cc(O)c(O)cc1)c(O)cc(O)c2
A-163
epicatechin-3-gallate Tr -6.8400002 -5.260579 -5.260579 -5.202226
A-164 epinephrine
Oc1cc(ccc1O)[C@@H](O)CNC Tr -6.125 -4.662013 -4.662013 -4.604365
A-165
O1c2c(C(=O)C[C@H]1c1cc(O)c(O)cc1)c(O)cc(O)c2
eriodictyol Tr -5.2800002 -6.821161 -6.821161 -6.847864
O)(C)[C@H](O[C@H]2O[C@@H](C[C@@H](N(C)C)[C@H]2O)C)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@
A-167 erythromycin Tr -5.7800002 -5.326452 -5.326452 -5.348431
C)[C@H](O[C@@H]2O[C@@H](C[C@H](N(C)C)[C@H]2O)C)[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@](OC
A-168erythromycine Tr -5.4299998 -5.656381 -5.656381 -5.673676
Oc1cc2CC[C@H]3[C@@H]4CC[C@H](O)[C@]4(CC[C@@H]3c2cc1)C
A-169 estradiol Tr -4.73 -5.375192 -5.375192 -5.460232
A-172
s1cc(nc1N=C(N)N)CSCCC(N)=NS(=O)(=O)N
famotidine Tr -6.0700002 -5.393504 -5.393504 -5.757346
Clc1c(cccc1Cl)C1C(C(OCC)=O)=C(NC(C)=C1C(OC)=O)C
A-173 felodipine Tr -4.6399999 -5.086046 -5.086046 -4.779195
OC(C1CCN(CC1)CCCC(O)c1ccc(cc1)C(C(O)=O)(C)C)(c1ccccc1)c1ccccc1
A-176 fexofenadine Tr -6.5100002 -5.347114 -5.347114 -5.457219
Cl.OC(C1CCN(CC1)CCCC(O)c1ccc(cc1)C(C(O)=O)(C)C)(c1ccccc1)c1ccccc1
A-177
fexofenadine hydrochloride Tr -5.6999998 -4.300206 -4.300206 -4.494482
A-182Fc1c2O[C@@H]3[C@@H](Oc2ccc1)CNC3
fluparoxan Tr -4.0999999 -4.6307 -4.6307 -4.501573
A-183 flurbiprofen
Fc1cc(ccc1-c1ccccc1)C(C(O)=O)C
Tr -4.4699998 -5.027195 -5.027195 -4.59794
A-184O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(OC)cc1
formononetin Tr -4.5300002 -4.20261 -4.20261 -4.262389
A-185
O(C)c1ccc(cc1)CC(NCC(O)c1cc(NC=O)c(O)cc1)C
formoterol Tr -5.6300001 -4.791415 -4.791415 -4.650013
A-189O1c2c(C(=O)C(O)=C1c1ccccc1)c(O)cc(O)c2
galangin Tr -5.1100001 -4.418227 -4.418227 -4.52377
O(CCOCn1c2N=C(NC(c2nc1)=C)N)C(=O)[C@H](N)C
A-19 AACV Tr -5.6900001 -4.994354 -4.994354 -4.839295
A-191O1C=C(C(=O)c2c1cc(O)cc2O)c1ccc(O)cc1
genistein Tr -4.6500001 -5.17564 -5.17564 -4.962832
A-193 glycerol OC(CO)CO Tr -4.8299999 -6.106304 -6.106304 -6.030163
A-195
glycine-valine
Oc1ccc(cc1)C(NC(=O)CN)C(=O)C
acyclovir Tr -5.2800002 -5.072823 -5.072823 -4.966891
Clc1c2O[C@]3([C@@H](CC(=O)C=C3OC)C)C(=O)c2c(OC)cc1OC
A-198 griseofulvin Tr -4.4000001 -5.26996 -5.26996 -5.352035
A-199 guanabenz
Clc1cccc(Cl)c1\C=N\N=C(N)NTr -4.6799998 -5.512597 -5.512597 -5.510788
(2E)-N-(2-methylbutyl)dodeca-2-ene-8,10-diynamide
A-2 O=C(NCC(CC)C)\C=C\CCCCC#CC#CC Tr -4.23 -5.224563 -5.224563 -4.956002
A-208
O1c2c(C(=O)C[C@H]1c1cc(O)c(OC)cc1)c(O)cc(O)c2
hesperetin Tr -4.7399998 -4.161757 -4.161757 -4.351665
)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]1C
A-209hexapeptide 01 Tr -5.8200002 -4.732047 -4.732047 -4.24049
(C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H]1C
A-211hexapeptide 03 Tr -5.8200002 -5.73799 -5.73799 -5.842362
H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H]1C
A-213hexapeptide 05 Tr -5.8200002 -5.725516 -5.725516 -5.801307
(C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1C
A-214hexapeptide 06 Tr -5.8200002 -5.892276 -5.892276 -5.877594
C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H]1C
A-215hexapeptide 07 Tr -5.8200002 -5.906055 -5.906055 -5.82279
C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@H]1C
A-216hexapeptide 08 Tr -5.8200002 -5.822256 -5.822256 -5.867146
C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]1C
A-217hexapeptide 09 Tr -5.3000002 -5.65412 -5.65412 -5.803261
A-22Clc1cccc(Cl)c1Nc1ccccc1CC(OCC(O)=O)=O
aceclofenac Tr -4.4099998 -5.654614 -5.654614 -5.548449
C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H]1C
A-220hexapeptide 12 Tr -5.8200002 -5.684026 -5.684026 -5.814003
C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]1C
A-221hexapeptide 13 Tr -5.8200002 -5.709079 -5.709079 -5.820694
](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H]1C
A-222hexapeptide 14 Tr -5.8200002 -5.695774 -5.695774 -5.80275
C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1C
A-226hexapeptide 18 Tr -5.3000002 -5.644198 -5.644198 -5.803167
C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H]1C
A-228hexapeptide 20 Tr -5.8200002 -5.684487 -5.684487 -5.844299
A-23 acetaminophen
Oc1ccc(NC(=O)C)cc1 Tr -4.4400001 -4.708898 -4.708898 -4.797235
C(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H]1C
A-230hexapeptide 22 Tr -5.8200002 -5.684115 -5.684115 -5.772049
C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H]1C
A-231hexapeptide 23 Tr -5.8200002 -5.723592 -5.723592 -5.827587
C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H]1C
A-232hexapeptide 24 Tr -5.8200002 -5.573736 -5.573736 -5.759365
=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C
A-233hexapeptide 25 Tr -5.8200002 -5.541095 -5.541095 -5.752516
C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C
A-234hexapeptide 26 Tr -5.3000002 -5.557973 -5.557973 -5.778491
=O)N[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C
A-235hexapeptide 27 Tr -5.3000002 -5.515134 -5.515134 -5.741517
C)C(=O)N[C@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H]1C
A-236hexapeptide 28 Tr -5 -5.559869 -5.559869 -5.757271
=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C
A-237hexapeptide 29 Tr -5.8200002 -5.580677 -5.580677 -5.763765
C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H]1C
A-239hexapeptide 32 Tr -5.8200002 -5.518612 -5.518612 -5.746186
C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H]1C
A-240hexapeptide 33 Tr -5.8200002 -5.621319 -5.621319 -5.777158
C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H]1C
A-241hexapeptide 34 Tr -5.8200002 -5.509904 -5.509904 -5.754257
C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C
A-242hexapeptide 37 Tr -5.8200002 -5.557353 -5.557353 -5.787338
C(=O)N[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C
A-243hexapeptide 38 Tr -5.8200002 -5.536235 -5.536235 -5.778701
(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@H]1C
A-244hexapeptide 41 Tr -5.2600002 -5.294163 -5.294163 -5.301762
(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H]1C
A-245hexapeptide 42 Tr -5.8200002 -5.550828 -5.550828 -5.734193
(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C
A-250hexapeptide 47 Tr -5.3000002 -5.262603 -5.262603 -5.318685
(=O)N[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C
A-251hexapeptide 48 Tr -5.3000002 -5.282734 -5.282734 -5.325306
)C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H]1C
A-254hexapeptide 52 Tr -4.6999998 -5.287855 -5.287855 -5.267771
)C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@H]1C
A-255hexapeptide 53 Tr -5.3000002 -5.259884 -5.259884 -5.284689
(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H]1C
A-256hexapeptide 54 Tr -5 -5.235262 -5.235262 -5.373985
(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H]1C
A-257hexapeptide 55 Tr -5.3000002 -5.321203 -5.321203 -5.329423
=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]1C
A-258hexapeptide 56 Tr -5.0999999 -5.236468 -5.236468 -5.319617
C(=O)N(C)[C@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@H]1C
A-259hexapeptide 57 Tr -5.1500001 -5.235002 -5.235002 -5.233061
O=C1N(N=NN1CC)CCN1CCC(N(C(=O)CC)c2ccccc2)(CC1)COC
A-26 alfentanil Tr -4.2600002 -4.492123 -4.492123 -4.523057
=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H]1C
A-260hexapeptide 58 Tr -5.3000002 -5.142116 -5.142116 -5.157799
)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H]1C
A-261hexapeptide 59 Tr -5.3000002 -5.113086 -5.113086 -5.257105
=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@H]1C
A-262hexapeptide 60 Tr -5.3000002 -5.067801 -5.067801 -5.186724
A-263
O1c2c(c(O)c(OC)c(O)c2)C(=O)C=C1c1ccc(O)cc1
hispidulin Tr -5.1799998 -5.06464 -5.06464 -5.170557
A-264 hydralazine n1ncc2c(cccc2)c1NN Tr -5.1700001 -5.046016 -5.046016 -5.127323
@@]2([C@H]3[C@H]([C@H]4CC[C@@](O)(C(=O)CO)[C@]4(C[C@H]3O)C)CCC2=C1)C
A-266hydrocortisone Tr -4.6599998 -5.084695 -5.084695 -5.252496
O(CCOCn1c2N=C(NC(c2nc1)=C)N)C(=O)[C@H](N)[C@@H](CC)C
A-267 IACV Tr -5.6799998 -4.520819 -4.520819 -4.603533
A-269 ibuproxam
O=C(NO)C(C)c1ccc(cc1)CC(C)C Tr -4.6300001 -5.782054 -5.782054 -5.665484
A-27 alminoprofen
OC(=O)C(C)c1ccc(NCC(C)=C)cc1 Tr -4.3400002 -5.241884 -5.241884 -5.398272
A-270 N(CCCN1c2c(CCc3c1cccc3)cccc2)(C)C
imipramine Tr -4.8509998 -4.956311 -4.956311 -4.518316
A-272
Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(O)=O)c1C
indomethacin Tr -4.6900001 -4.616026 -4.616026 -4.554308
O1C(CO)C(O)C(O)C(OC2=C(Oc3c(C2=O)c(O)cc(O)c3)c2cc(O)c(O)cc2)C1O
A-276 isoquercitrin Tr -6.1700001 -6.989158 -6.989158 -6.480075
A-28 Clc1cc2c(-n3c(nnc3C)CN=C2c2ccccc2)cc1
alprazolam Tr -3.9200001 -4.255004 -4.255004 -4.08084
c1cc(Cl)ccc1[C@@]1(O[C@H](CO1)COc1ccc(N2CCN(CC2)C(=O)C)cc1)Cn1ccnc1
A-283 ketoconazole Tr -4.9299998 -5.180921 -5.180921 -5.169549
A-284 OC(=O)C(C)c1cc(ccc1)C(=O)c1ccccc1
ketoprofen Tr -4.3509998 -5.454737 -5.454737 -5.29889
A-289 lamotrigine
Clc1c(cccc1Cl)-c1nnc(nc1N)N
Tr -4.3899999 -4.990536 -4.990536 -4.678824
A-290
S(=O)(Cc1nccc(OCC(F)(F)F)c1C)c1[nH]c2c(n1)cccc2
lansoprazole Tr -4.1100001 -7.176212 -7.176212 -6.592435
A-291 Oc1cc(ccc1O)C[C@H](N)C(O)=O
L-dopa Tr -6.0500002 -4.704821 -4.704821 -4.446609
A-293 lidocaine
O=C(Nc1c(cccc1C)C)CN(CC)CC Tr -4.2849998 -5.902875 -5.902875 -5.676495
O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccc(cc1)[C@H]1Oc2c(ccc(O)c2)C(=O)C1
A-296 Liquiritin Tr -6.5900002 -4.549498 -4.549498 -4.684428
c1)c(O)cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)c2
A-297
Liquiritin apioside Tr -7.1199999 -4.880542 -4.880542 -4.824299
OC(=O)[C@H]1N(CCC1)C(=O)[C@@H](N[C@@H](CCc1ccccc1)C(O)=O)CCCCN
A-298 lisinopril Tr -7.3899999 -6.056495 -6.056495 -6.46288
ClC=1CC[C@H]2N(C=1C(O)=O)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1.O
A-299 loracarbef Tr -7.3400002 -6.52954 -6.52954 -6.438262
(2E)-N-isobutylundeca-2-ene-8,10-diynamide
A-3 O=C(NCC(C)C)\C=C\CCCCC#CC#C Tr -3.75 -5.908152 -5.908152 -5.515425
A-302l-phenylalanine
OC(=O)[C@@H](N)Cc1ccccc1 Tr -5 -5.654467 -5.654467 -5.929423
A-304
O1c2c(C(=O)C=C1c1cc(O)c(O)cc1)c(O)cc(O)c2
luteolin Tr -5.0500002 -4.985004 -4.985004 -5.026742
S(=O)(=O)(n1c2cc(ccc2nc1N)\C(=N\O)\c1ccccc1)C(C)C
A-306 LY122772 Tr -3.8699999 -5.348063 -5.348063 -5.180456
S(=O)(=O)(n1c2cc(ccc2nc1N)\C(=C\C(=O)N)\c1ccccc1)C(C)C
A-307 LY153186 Tr -4.3600001 -6.638888 -6.638888 -6.494628
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cc(F)ccc1)C(C)C
A-309 LY341908 Tr -4.1399999 -4.625939 -4.625939 -4.44099
A-31amfenac
[Na+].O.O=C(c1cccc(CC(=O)[O-])c1N)c1ccccc1
sodium Tr -4.52 -4.594569 -4.594569 -4.657042
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cc(F)ccc1)NC(=O)N(C)C
A-310 LY353462 Tr -4.1700001 -4.4688 -4.4688 -4.390491
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cc(F)ccc1F)C(C)C
A-312 LY354400 Tr -4.46 -4.788238 -4.788238 -4.358918
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NC)/c1cc(F)ccc1F)C(C)C
A-313 LY355081 Tr -4.2600002 -4.637314 -4.637314 -4.04648
S(=O)(=O)(n1c2cc(ccc2nc1N)\C(=C\C(=O)NC)\c1ccccc1)C(C)C
A-314 LY357132 Tr -4.1999998 -4.306321 -4.306321 -4.243917
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NC)/c1cccc(F)c1F)C(C)C
A-315 LY357822 Tr -4.21 -4.202134 -4.202134 -4.068036
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NC)/c1cc(F)ccc1)CCC
A-316 LY362546 Tr -4.1900001 -4.5311 -4.5311 -4.347375
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cccc(F)c1F)C(C)C
A-317 LY362683 Tr -4.4299998 -4.316524 -4.316524 -4.230173
A-32 amiloride
Clc1nc(C(=O)N=C(N)N)c(nc1N)NTr -5.8899999 -4.347893 -4.347893 -4.370162
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NC)/c1ccc(F)c(F)c1F)C(C)C
A-320 LY366347 Tr -4.1399999 -4.357193 -4.357193 -3.810413
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cc(F)c(OC)cc1)C(C)C
A-321 LY366349 Tr -4.48 -4.797478 -4.797478 -4.926789
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cc(F)cc(F)c1)C(C)C
A-322 LY366572 Tr -4.2399998 -4.218693 -4.218693 -4.151562
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1c(F)c(F)cc(F)c1F)C(C)C
A-323 LY366659 Tr -4.1999998 -4.473138 -4.473138 -4.420242
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1ccccc1F)C(C)C
A-324 LY366799 Tr -4.54 -4.328832 -4.328832 -4.288487
Fc1c(cccc1F)\C(=C/C(=O)N)\c1cc2n(C(C)C)c(nc2cc1)N.C
A-325 LY366853 Tr -5.3000002 -4.052368 -4.052368 -4.251436
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1ccc(F)c(F)c1F)C(C)C
A-326 LY366856 Tr -4.3299999 -4.515592 -4.515592 -4.359711
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cc(F)c(F)cc1)C(C)C
A-328 LY368227 Tr -4.3600001 -4.289224 -4.289224 -4.331166
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1ccc(F)cc1F)C(C)C
A-329 LY368228 Tr -4.3699999 -4.931119 -4.931119 -5.048476
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NCC)/c1cccc(F)c1F)C(C)C
A-330 LY368766 Tr -4.0700002 -4.384815 -4.384815 -4.378312
s1c(cnc1NC(=O)C=1N(S(=O)(=O)c2c(cccc2)C=1O)C)C
A-332 meloxicam Tr -4.71 -4.296273 -4.296273 -4.38324
A-336 metformin N(C(N=C(N)N)=N)(C)C Tr -6.1999998 -4.19956 -4.19956 -4.057939
OC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)C(O)=O
A-338 methotrexate Tr -6.0999999 -5.830586 -5.830585 -5.560819
Br-].O1C2[C@H]3[N+]([C@@H](CC(OC(=O)[C@H](CO)c4ccccc4)C3)C12)(C)C
A-342
methylscopolamine Tr -6.1599998 -5.199817 -5.199817 -5.491535
A-343
Clc1cc2NC(N(c3ccccc3C)C(=O)c2cc1S(=O)(=O)N)C
metolazone Tr -5.21 -4.808518 -4.808518 -4.822305
1cc2c(cc1)[C@H](C(C)C)[C@](OC(=O)COC)(CC2)CCN(CCCc1[nH]c2c(n1)cccc2)C
A-345 mibefradil Tr -4.9549999 -4.972781 -4.972781 -4.953111
A-348
O1c2c(C(=O)C(O)=C1c1ccc(O)cc1O)c(O)cc(O)c2
morin Tr -6.21 -4.997487 -4.997487 -4.753178
O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(O)cc3)C=C[C@@H]2O
A-349 morphine Tr -5.4499998 -4.889356 -4.889356 -4.880578
[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccc(O)cc1
A-35 amoxicillin Tr -6.1524997 -6.352308 -6.352308 -6.36779
O1c2c(C(=O)C(O)=C1c1cc(O)c(O)c(O)c1)c(O)cc(O)c2
A-350 myricetin Tr -5.77 -5.893923 -5.893923 -5.241618
A-354
O(CC(O)CNC(C)(C)C)c1c2CC(O)C(O)Cc2ccc1
nadalol Tr -5.4109998 -6.117974 -6.117974 -6.165431
A-356 O(C)c1cc2c(cc(cc2)[C@@H](C(O)=O)C)cc1
naproxen Tr -4.6599998 -5.378734 -5.378734 -5.33992
A-357[Na+].O(C)c1cc2c(cc(cc2)C(C(=O)[O-])C)cc1
naproxen sodium Tr -4.3299999 -4.6394 -4.6394 -4.795668
A-358
O1c2c(C(=O)C[C@H]1c1ccc(O)cc1)c(O)cc(O)c2
naringenin Tr -4.6550002 -4.954163 -4.954163 -4.696138
O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
N-carbobenzoxy-tryptophan
A-361 Tr -5.8000002 -6.816688 -6.816688 -6.4249
A-362
N-desmethylclozapine
Clc1cc2N=C(N3CCNCC3)c3c(Nc2cc1)cccc3
Tr -4.6799998 -5.392189 -5.392189 -5.177498
O1c2c(cc(cc2OC)\C=C\C)C(C)C1c1cc(OC)c(O)c(OC)c1
A-364neolignan smi02 Tr -5.3400002 -5.572423 -5.572423 -5.57676
O(C(Cc1cc(OC)c(OC)c(OC)c1)C)c1c(OC)cc(cc1OC)CC=C
S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1
A-37 ampicillin Tr -5.6999998 -5.371809 -5.371809 -5.879244
O(C(C(O)c1cc(OC)c(OC)c(OC)c1)C)c1c(OC)cc(cc1OC)CC=C
O(C(C(O)c1cc(OC)c(O)cc1)C)c1c(OC)cc(cc1OC)CC=C
A-375 nicotine n1cc(ccc1)C1N(CCC1)C Tr -4.71 -4.811943 -4.811943 -4.818095
Fc1cc2c3N(C=C(C(O)=O)C2=O)C(COc3c1N1CCN(CC1)C)C
A-378 ofloxacin Tr -4.79 -4.173357 -4.173357 -4.3613
c1ccccc1-c1noc(C)c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O
A-384 oxacillin Tr -5.5799999 -4.611572 -4.611572 -4.460986
A-386 oxprenolol
O(CC(O)CNC(C)C)c1ccccc1OCC=C
Tr -4.6799998 -5.575171 -5.575171 -5.582978
O(CC=C)c1ccccc1OC[C@H](OC(=O)C1CC1)CNC(C)C
A-387oxprenolol ester Tr -4.5450001 -4.704942 -4.704942 -4.606167
Fc1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1N1CCN(CC1)C
A-389 pefloxacin Tr -4.5999999 -4.561054 -4.561054 -4.662107
A-39 antipyrine
O=C1N(N(C)C(=C1)C)c1ccccc1
Tr -4.4699998 -4.454976 -4.454976 -4.436208
A-391 O=C1NC(=O)NC1(c1ccccc1)c1ccccc1
phenatoin Tr -4.5300002 -4.590209 -4.590209 -4.48267
phenylcarbamic
A-393
[Cl-].O(CC)c1cc(NC(OCC[NH+]2CCCC2)=O)ccc1
acid ester V Tr -4.5500002 -4.324554 -4.324554 -4.439736
phenylcarbamic
A-394
[Cl-].O(CCC)c1cc(NC(OCC[NH+]2CCCC2)=O)ccc1
acid ester VIII Tr -4.5700002 -4.640459 -4.640459 -4.622796
phenylcarbamic
A-395
[Cl-].O(CCCC)c1cc(NC(OCC[NH+]2CCCC2)=O)ccc1
acid ester XI Tr -4.5900002 -4.876526 -4.876526 -4.599102
A-403
[nH]1c2c(nc1Cc1[nH]c3c(n1)cccc3)cc(cc2)C(N)=N
PNU200001 Tr -6.6999998 -4.698168 -4.698169 -4.782565
A-405 O\N=C(\N)/c1cc2nc([nH]c2cc1)-c1ncccc1
PNU200647 Tr -4.6500001 -6.471642 -6.471642 -6.649647
A-406
[nH]1c2c(nc1Cc1[nH]c3c(n1)cc(cc3)C(N)=N)nccc2C
PNU200648 Tr -7.0500002 -5.888319 -5.888319 -5.954168
O(CC)C(=O)NC(=N)c1cc2nc([nH]c2cc1)Cc1[nH]c2c(n1)cccc2
A-408 PNU200969 Tr -6.1500001 -6.484803 -6.484803 -6.652619
C@@H]1[C@H]2C(=C[C@@H](O)C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O
A-411 pravastatin Tr -5.8400002 -6.320103 -6.320103 -6.522658
o1cccc1C(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1
A-412 prazosin Tr -4.987 -4.991204 -4.991204 -4.859521
C[C@@H]3[C@@H]([C@]2(C=C1)C)[C@@H](O)C[C@]1([C@H]3CC[C@]1(O)C(=O)CO)C
A-413 prednisolone Tr -4.7199998 -5.729527 -5.729527 -5.840772
o1cccc1-c1nc-2n(n1)C(=Nc1n(ncc1-2)CCN1CCN(CC1)c1ccc(OCCOC)cc1)N
A-414 preladenant Tr -5.3499999 -4.799355 -4.799355 -4.705323
CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@H](C(=O)C)[C@]4(CC3)C)CCC2=C1)C
A-415 progesterone Tr -4.625 -4.945865 -4.945865 -4.927459
A-416 propofol Oc1c(cccc1C(C)C)C(C)C Tr -4.77 -5.816651 -5.816651 -5.939413
A-417 propranolol
O(CC(O)CNC(C)C)c1c2c(ccc1)cccc2
Tr -4.5799999 -4.405408 -4.405408 -4.378815
O(C[C@H](OC(=O)C1CC1)CNC(C)C)c1c2c(ccc1)cccc2
A-418propranolol ester Tr -4.5100002 -4.575511 -4.575511 -4.815817
A-420propylthiouracil
S=C1NC(=CC(=O)N1)CCCTr -4.1631713 -4.516992 -4.516992 -4.551531
H]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1c2OC=C(C(=O)c2ccc1O)c1ccc(O)cc1
A-422 puerarin Tr -6.4000001 -4.802979 -4.802979 -4.743409
O1c2c(C(=O)C(O)=C1c1cc(O)c(O)cc1)c(O)c(O)c(O)c2
A-423 quercetagetin Tr -6.6999998 -4.609411 -4.609411 -4.564435
quercetagetin-3,6,7-trimethylether
O1c2c(C(=O)C(OC)=C1c1cc(O)c(O)cc1)c(O)c(OC)c(OC)c2
A-424 Tr -5.0900002 -6.271566 -6.271566 -6.408683
O(C)c1cc2c(nccc2[C@H](O)[C@@H]2N3C[C@@H]([C@H](C2)CC3)C=C)cc1
A-427 quinidine Tr -4.6900001 -5.826904 -5.826904 -5.475011
3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)(CO)[C@@H](O)[C@H](O)[C@H]1CO
A-428 raffinose Tr -7.6199999 -6.512081 -6.512081 -6.109275
@]3(OO[C@]24[C@@H](CC[C@H]([C@@H]4CC3)C)[C@@H](C)[C@@H]1OC(=O)CCC(O)=O)C
A-43 artesunate Tr -5.4000001 -5.053094 -5.053094 -5.402315
(\C=C\C=C\C=C(/C)\[C@@H](OC)C[C@H]2O[C@](O)([C@@H](CC2)C)C(=O)C(=O)N2[C@@H](CCCC2)C1=O)C)C)C)[C@@H
A-430 rapamycin Tr -4.96 -4.750011 -4.750011 -4.586319
O(CCOCn1c2N=C(NC(c2nc1)=C)N)C(=O)[C@H](N)CO
A-436 SACV Tr -5.3299999 -6.23246 -6.23246 -6.365605
O1[C@H]2[C@H]3N([C@@H]([C@@H]12)CC(OC(=O)[C@H](CO)c1ccccc1)C3)C
A-441 scopolamine Tr -4.928 -5.691104 -5.691104 -5.76933
A-442
O1c2c(c(O)c(O)c(O)c2)C(=O)C=C1c1ccc(O)cc1
scutellarein Tr -5.1999998 -4.805535 -4.805535 -5.073264
A-444
O1c2c(C(=O)C=C1c1cc(OC)c(O)c(O)c1)c(O)cc(O)c2
selagin Tr -6 -5.365892 -5.365892 -5.297397
A-445 serotonin Oc1cc2c([nH]cc2CCN)cc1Tr -4.8600001 -5.269651 -5.269651 -5.036088
S(=O)(=O)(N1CCN(CC1)C)c1cc(C2=NC(=O)c3n(nc(c3N2)CCC)C)c(OCC)cc1
A-446 sildenafil Tr -4.5100002 -4.807835 -4.807835 -4.368248
A-448 S(=O)(=O)(Nc1ccc(cc1)C(O)CNC(C)C)C
sotalol Tr -5.7600002 -5.323284 -5.323284 -5.364782
O(C(=O)C(CO)c1ccccc1)C1C[C@@H]2N([C@H](C1)CC2)C
A-45 atropine Tr -4.6999998 -4.437449 -4.43745 -4.64842
A-450 sulfadiazine
S(=O)(=O)(Nc1ncccn1)c1ccc(N)cc1
Tr -4.75 -4.115105 -4.115105 -4.539892
A-452 sulfanilamide
S(=O)(=O)(N)c1ccc(N)cc1Tr -5.2600002 -4.785676 -4.785676 -5.21416
A-453 sulfapyridine
S(=O)(=O)(Nc1ncccc1)c1ccc(N)cc1
Tr -5 -4.851442 -4.851442 -5.125528
S(=O)(=O)(Nc1ncccc1)c1ccc(\N=N\c2cc(C(O)=O)c(O)cc2)cc1
A-454 sulfasalazine Tr -5.378171 -5.819226 -5.819226 -5.982996
A-455 sulfisoxazole
S(=O)(=O)(Nc1onc(C)c1C)c1ccc(N)cc1
Tr -4.9200001 -4.829862 -4.829862 -4.816568
S(=O)(C)c1ccc(cc1)\C=C\1/c2c(cc(F)cc2)C(CC(O)=O)=C/1C
A-456 sulindac Tr -4.8899999 -4.504496 -4.504496 -4.415058
O1c2c(c(OC)c(OC)c(OC)c2OC)C(=O)C=C1c1ccc(OC)cc1
A-463 tangeretin Tr -4.5300002 -4.22173 -4.22173 -4.576293
A-47O1c2c(c(O)c(O)c(O)c2)C(=O)C=C1c1ccccc1
baicalein Tr -5.1399999 -5.350303 -5.350303 -5.359505
OC(=O)c1ccccc1-c1ccc(cc1)Cn1c2c(nc1CCC)c(cc(c2)-c1nc2c(n1C)cccc2)C
A-470 telmisartan Tr -4.8210001 -5.414209 -5.414209 -5.170313
A-471
Clc1cc2c(N(C(=O)N)C(=O)C2C(=O)c2sccc2)cc1
tenidap Tr -4.5700002 -4.292391 -4.292391 -4.195317
O1CCCC1C(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1
A-472 tenoxicam Tr -4.6100001 -4.708215 -4.708215 -4.944505
s1c2c(S(=O)(=O)N(C)\C(=C(/O)\Nc3ncccc3)\C2=O)cc1
A-473 terazosin Tr -5.0900002 -5.171606 -5.171606 -4.928133
C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@H](O)[C@]4(CC3)C)CCC2=C1)C
A-475 testosterone Tr -4.4299998 -4.618705 -4.618705 -4.344775
A-477 theophylline
O=C1N(C)C(=O)N(c2nc[nH]c12)CTr -4.3499999 -4.868994 -4.868994 -4.816778
A-478S(C)c1cc2c(N=CN(\C=C\C(O)=O)C2=O)cc1
tiacrilast Tr -4.9850001 -4.919317 -4.919317 -4.847525
A-479tiaprofenic
s1c(ccc1C(C(O)=O)C)C(=O)c1ccccc1
acid Tr -4.4099998 -4.881181 -4.881181 -4.766065
(O)c(O[C@@H]3O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]3O)c2)C(=O)C=C1c1ccccc1
A-48 baicalin Tr -6.77 -4.674689 -4.674689 -4.739658
A-480
s1nc(N2CCOCC2)c(OC[C@@H](O)CNC(C)(C)C)n1
timolol Tr -4.8930001 -4.932679 -4.932679 -4.932335
s1nc(N2CCOCC2)c(OC[C@@H](OC(=O)C2CC2)CNC(C)(C)C)n1
A-481 timolol ester Tr -4.6350002 -4.48858 -4.48858 -4.49555
A-482s1cc(nc1N=C(N)N)CSCCN\C(=N\C)\NC#N
tiotidine Tr -5.8800001 -6.473245 -6.473245 -5.704704
tricetin-3`,4`,5`-trimethylether
O1c2c(C(=O)C=C1c1cc(OC)c(OC)c(OC)c1)c(O)cc(O)c2
A-488 Tr -5.0999999 -4.591973 -4.591973 -4.782582
A-489 trimethoprim
O(C)c1c(OC)cc(cc1OC)Cc1cnc(nc1N)N
Tr -4.46 -4.642853 -4.642853 -4.694319
Fc1cc(F)ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N1C[C@@H]2[C@H](C1)C2N
A-490 trovafloxacin Tr -4.8099999 -5.061797 -5.061797 -4.705641
A-491 tryptophan
OC(=O)C(N)Cc1c2c([nH]c1)cccc2
Tr -5.3899999 -5.677685 -5.677685 -5.698563
A-492tryptophanamide
O=C(N)C(N)Cc1c2c([nH]c1)cccc2
Tr -4.9200001 -5.511884 -5.511884 -5.323239
CC[C@@]3([C@@H]2CC=C2[C@@H]4[C@@H](C)[C@@H](CC[C@@]4(CC[C@]23C)C(O)=O)C)C)C1(C)C)C
A-495 ursolic acid Tr -5.5500002 -5.296309 -5.296309 -5.341493
O(CCOCn1c2N=C(NC(c2nc1)=C)N)C(=O)[C@H](N)C(C)C
A-496 VACV Tr -5.3499999 -5.65263 -5.65263 -5.648141
O(C)c1cc(ccc1OC)C(C(C)C)(CCCN(CCc1cc(OC)c(OC)cc1)C)C#N
A-499 verapamil Tr -4.5799999 -4.545131 -4.545131 -5.305102
A-50 benzoic acidOC(=O)c1ccccc1 Tr -4.0050001 -4.620702 -4.620702 -4.443725
(CC)[C@@H](OC(=O)C)[C@]3(O)C(OC)=O)CC4)c2cc1[C@@]1(c2[nH]c3c(c2CCN2C[C@@](O)(C[C@@H](C1)C2)CC)cccc3)C(O
A-500 vinblastine Tr -5.48 -5.070206 -5.070206 -5.201991
O)(=O)c2cn(nc2)C)[C@H](C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(OCC)=O)C1(C)C
A-502
VLA-4 antagonist 2 Tr -5.3699999 -5.623034 -5.623034 -5.355785
)(=O)c2cn(nc2)C)[C@H](C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(OC(C)C)=O)C1(C)C
A-503
O)c2cn(nc2)C)[C@H](C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(OCC(C)(C)C)=O)C1(C)C
A-504
2cn(nc2)C)[C@H](C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(OCOC(=O)C(C)(C)C)=O)C1(C)C
A-505
O)c2cn(nc2)C)[C@H](C(=O)N[C@@H](Cc2ccc(OC(=O)N(C)C)cc2)C(OCCOCCOC)=O)C1(C)C
A-506
A-508
O1c2c(cccc2)C(O)=C(C(CC(=O)C)c2ccccc2)C1=O
warfarin Tr -4.6300001 -4.622245 -4.622245 -4.422117
A-509O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(O)c2OC
wogonin Tr -4.6300001 -4.640097 -4.640097 -4.77674
S1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)Cc1ccccc1
A-51benzylpenicillin Tr -6.0250001 -4.954685 -4.954685 -5.052797
A-512
S1c2c(cccc2)C(=O)Cc2cc(ccc12)C(C(O)=O)C
zaltoprofen Tr -4.4000001 -4.992149 -4.992149 -4.740253
O1[C@H](CO)[C@@H](N=[N+]=[N-])C[C@@H]1N1C=C(C)C(=O)NC1=O
A-513 zidovudine Tr -5.0599999 -5.152222 -5.152222 -4.842788
OC1(CC1)CN1C2Cc3c(cc(O)cc3)C(CC1)(CC)C2(C)C
A-55 bremazocine Tr -4.96 -4.572316 -4.572316 -4.74196
C@@H](C=C1c3ccc2)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3[C@H]2CCC3)C1=O)C(C)C)C
A-58 bromocriptine Tr -5.9099998 -4.277919 -4.277919 -4.593282
CCC)C[C@H]1[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]12C)C(=O)CO
A-59 budesonide Tr -4.8899999 -4.473485 -4.473485 -4.684921
H](Cc3ccc(O)cc3)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](CC(C)C)C1=O)cccc2
A-62 CA-DADLE Tr -5.8800001 -4.905705 -4.905705 -5.212472
](Cc3ccc(O)cc3)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@H](CC3CCCCC3)C(=O)N[C@H](CC(C)C)C1=O)cccc2
A-65 CA-Leu-Enk Tr -6.4699998 -5.812072 -5.812072 -6.005909
O1CC2=C(C=C3N(Cc4c3nc3c(c4)cccc3)C2=O)[C@@](O)(CC)C1=O
A-66 camptothecin Tr -4.1100001 -4.16063 -4.16063 -4.450288
E,4Z)-N-(2-methylbutyl)dodeca-2,4-diene-8,10-diynamide
A-7 O=C(NCC(CC)C)\C=C\C=C/CCC#CC#CC Tr -3.78 -4.140758 -4.140758 -4.106773
A-73carboxamido
s1ccnc1NC(=O)c1cc(F)c(NC(=O)CC(C)(C)C)c(F)c1
28 Tr -4.0599999 -4.452671 -4.452671 -4.366474
s1c(nnc1SCC=1CS[C@H]2N(C=1C(O)=O)C(=O)[C@H]2NC(=O)Cn1nnnc1)C
A-75 cefazolin Tr -6.23 -4.085638 -4.085638 -4.156295
/C(=N/OC)/C(=O)N[C@H]1[C@H]2SCC(CSC3=NC(=O)C(=O)NN3C)=C(N2C1=O)C(O)=O
A-78 ceftriaxone Tr -6.7649999 -6.625567 -6.625567 -6.005338
S1C2N(C(=O)C2NC(=O)C(N)c2ccccc2)C(C(O)=O)=C(C1)C
A-80 cephalexin Tr -6.3600001 -5.041894 -5.041894 -5.612991
S1C2N(C(=O)C2NC(=O)C(NC(=O)C)c2ccccc2)C(C(O)=O)=C(C1)C
A-81
cephalexin acetylated Tr -6.6300001 -6.630078 -6.630078 -6.569681
C(=C/CC)/C(=O)N[C@H]1[C@H]2SCC(COC(=O)N)=C(N2C1=O)C(OCOC(=O)C(C)(C)C)=O.O
A-84 CFPN-PI Tr -5.1100001 -5.937473 -5.937473 -5.653725
A-91 S(Cc1[nH]cnc1C)CCN\C(=N\C)\NC#N
cimetidine Tr -5.9000001 -4.525856 -4.525856 -4.761387
A-94 clonidine
Clc1cccc(Cl)c1NC=1NCCN=1 Tr -4.5799999 -4.719767 -4.719767 -4.672026
A-95
Clc1cc2N=C(N3CCN(CC3)C)c3c(Nc2cc1)cccc3
clozapine Tr -4.5100002 -6.006164 -6.006164 -5.711504
Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(N(CC1)C)C
A-97 CNV 97101 Tr -4.6599998 -4.769302 -4.769302 -4.821752
Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(N(CC1)CCC)C
A-99 CNV 97103 Tr -4.8200002 -4.727313 -4.727313 -4.708546
(=O)(=O)(N[C@@H](Cc1ccc(cc1)C(N)=N)C(=O)N(C)C1CCCC1)c1cc2c(cc1)cccc2
B-520 2 Tr -6.6989698 -6.381978 -6.381978 -6.356849
B-521 16n1n(ccc1)Cc1cc(ccc1)C#NTr -4.143271 -4.25121 -4.25121 -4.163341
B-522 26
OC(=O)c1cc(ccc1)Cc1ncccn1Tr -5.2146702 -4.9104 -4.9104 -5.003707
B-523S(=O)(=O)(N)c1ccc(cc1)Cn1c2c(nc1)cccc2
15 Tr -4.630784 -4.747375 -4.747375 -4.750183
B-524 n1c2c(n(c1)Cc1cc(ccc1)C#N)cccc2
8 Tr -4.1817741 -4.338532 -4.338532 -4.220187
B-526 25
OC(=O)c1cc(ccc1)Cn1nccc1Tr -5.5331326 -4.961078 -4.961078 -4.998513
B-527 n1c2c(n(c1)Cc1cc(N)ccc1)cccc2
40 Tr -4.2410879 -4.821526 -4.821526 -4.456631
B-528 OC(=O)c1ccc(cc1)Cn1c2c(nc1)cccc2
11 Tr -5.4962091 -4.902301 -4.902301 -4.686656
B-529 34n1cccnc1Cc1cc(ccc1)CN Tr -4.5968795 -4.692812 -4.692812 -4.659612
B-531 18
OC(=O)c1ccc(cc1)Cn1nccc1Tr -5.4365191 -4.954027 -4.954027 -5.042167
B-535S(=O)(=O)(Nc1cc(ccc1)Cn1c2c(nc1)cccc2)C
41 Tr -4.630784 -4.878838 -4.878838 -4.75065
B-536 2n1ccn(c1)Cc1cc(ccc1)C#NTr -4.1687703 -4.355168 -4.355168 -4.215386
B-537 27
OC(=O)c1ccc(cc1)Cc1ncccn1 Tr -5.2684112 -4.867705 -4.867705 -5.017221
B-538 31
O=C(N)c1cc(ccc1)Cc1ncccn1 Tr -4.4609237 -4.830084 -4.830084 -4.911776
B-539 20n1cccnc1Cc1cc(ccc1)C#N Tr -4.1758742 -4.170297 -4.170297 -4.036888
B-540 O=C(N)c1cc(ccc1)Cn1c2c(nc1)cccc2
29 Tr -4.6003261 -4.856068 -4.856068 -4.648195
B-542 n1c2c(n(c1)Cc1cc(ccc1)CN)cccc2
32 Tr -4.5590911 -4.890581 -4.890581 -4.609022
B-543 1 n1ccn(c1)Cc1ccccc1 Tr -4.166853 -4.217428 -4.217428 -4.348549
B-544 28
O=C(N)c1cc(ccc1)Cn1ccnc1Tr -5.1643095 -4.947706 -4.947706 -5.045926
B-546 7Clc1ccc(S(=O)(=O)NC)cc1Tr -4.186419 -4.311254 -4.311254 -4.124556
B-548 6 Clc1ccc(S(=O)(=O)N)cc1 Tr -4.2620125 -4.074593 -4.074593 -4.365783
B-549Clc1cc2c(N(C)C(=O)CN=C2c2ccccc2)cc1
Diazepam Tr -3.924453 -4.430125 -4.430125 -4.355551
@]2([C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)CO)[C@]4(C[C@@H]3O)C)CCC2=C1)C
B-551Hydrocortisone Tr -4.5686364 -5.021768 -5.021768 -4.914815
B-552 Nordazepam
Clc1cc2c(NC(=O)CN=C2c2ccccc2)cc1
Tr -4.0177288 -4.547428 -4.547428 -4.451041
B-554 O(CC(O)CNC(C)C)c1ccc(NC(=O)C)cc1
Practolol Tr -5.7447276 -5.070929 -5.070929 -5.041589
B-555 Amiloride
Clc1nc(C(=O)NC(N)=N)c(nc1N)NTr -6.251812 -5.991565 -5.991565 -5.974972
B-556 Alprenolol
O(CC(O)CNC(C)C)c1ccccc1CC=C Tr -3.8376529 -4.615438 -4.615438 -4.636721
B-557 Antipyrin
O=C1N(N(C)C(=C1)C)c1ccccc1 Tr -3.8905354 -4.016251 -4.016251 -4.158896
B-560Clc1cc2c(NC(=O)C(O)N=C2c2ccccc2)cc1
Oxazepam Tr -4.0409584 -4.681229 -4.681229 -4.528827
S(=O)(=O)(N1CCN(CC1)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)cc1
B-561
UK-92480, Sildenafil Tr -4.318759 -4.844554 -4.844554 -4.547032
B-563 S(Cc1nc[nH]c1C)CC\N=C(\NC#N)/NC
Cimetidine Tr -6.0420098 -6.057925 -6.057925 -5.735894
CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1CO
B-564 Lactulose Tr -6.5457573 -7.091438 -7.091438 -6.855302
N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N
B-573 Lef53 Tr -7.4317985 -7.153283 -7.153283 -6.046525
Brc1cccc(F)c1CN1C(=O)N(c2cccc(OC)c2F)C(=O)N(C[C@H](N)c2ccccc2)C1=O
B-575 15j Tr -4.8569851 -4.512532 -4.512532 -4.818218
Fc1c(N2C(=O)N(Cc3ccccc3C#N)C(=O)N(C[C@H](N)c3ccccc3)C2=O)cccc1OC
B-576 15f Tr -4.5917602 -4.651069 -4.651069 -5.18459
(=O)C)c(nc1NC(=O)N[C@@H]1CCCC[C@H]1CN1C[C@@H](CCC1)Cc1ccc(F)cc1)C
B-577 65 Tr -5.221849 -5.080829 -5.080829 -5.292437
cc(cc1)C[C@@H]1CCCN(C1)C[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(ccc1)C(=O)C
B-579 32 Tr -4.9586072 -5.116337 -5.116337 -5.20881
Oc1nc(nc2n(cnc12)[C@@H]1C[C@H](CO)[C@H]1CO)N
B-592 Lobucavir Tr -6.0555172 -5.940419 -5.940419 -6.023945
B-597 Metoprolol
O(CC(O)CNC(C)C)c1ccc(cc1)CCOCTr -4.3493013 -4.757516 -4.757516 -4.93543
(C[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](O)
B-598 Digoxin Tr -5.8860564 -5.933593 -5.933593 -5.636843
O=C1N=C(Nc2n(cnc12)COCCOC(=O)[C@@H](N)C(C)C)N
B-600 Valaciclovir Tr -5.6382723 -5.859338 -5.859338 -5.658428
B-618 Propranolol
O(CC(O)CNC(C)C)c1c2c(ccc1)cccc2
Tr -4.4639468 -4.803234 -4.803234 -4.743537
C)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)CN[C@H](C(=O)NCC(C)C)C)CCC1C[C@@H]1C)C
B-620 9 Tr -4.6197886 -5.31677 -5.31677 -5.055492
c(cc(c1)C(=O)N[C@@H](Cc1ccccc1)CN[C@H](C(=O)NCC(C)C)C)C(=O)N[C@H](C)c1ccc(F)cc1)C
B-622 4b Tr -5 -5.452623 -5.452623 -5.40983
Clc1cccc(-c2cc(F)c(nc2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CC2)C)c1C(OCC)=O
B-624 2n Tr -4.5528421 -4.599042 -4.599042 -4.581588
1cc(c(-c2nn(nn2)C)c(F)c1)-c1cc(F)c(cc1)[C@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)C
B-626 2k Tr -4.6382723 -4.956909 -4.956909 -4.496036
c1cc(Cl)cc(c1-c1nc(on1)C)-c1cc(F)c(cc1)[C@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)C
B-627 2i Tr -4.6382723 -4.704444 -4.704444 -4.577302
lc1cc(Cl)cc(-c2cc(F)c(nc2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CC2)C)c1C(OC)=O
B-628 2m Tr -4.5376019 -4.656188 -4.656188 -4.503743
lc1cc(c(cc1)-c1nn(nn1)C)-c1cc(F)c(cc1)[C@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)C
B-629 2e Tr -4.5528421 -5.096969 -5.096969 -5.052722
c1cc(Cl)cc(-c2cc(F)c(cc2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CC2)C)c1C(OCC)=O
B-632 2h Tr -4.6020598 -4.504838 -4.504838 -4.524396
c1cc(Cl)cc(-c2cc(F)c(nc2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CC2)C)c1C(OCC)=O
B-633 2o Tr -4.6020598 -4.676964 -4.676964 -4.510918
Clc1cccc(-c2cc(F)c(nc2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CC2)C)c1C(OC)=O
B-634 2l Tr -4.6020598 -4.696182 -4.696182 -4.555755
lc1cc(c(cc1)-c1nc(on1)C)-c1cc(F)c(cc1)[C@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)C
B-635 2d Tr -4.5086384 -4.700286 -4.700286 -4.668203
Clc1cccc(-c2cc(F)c(cc2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CC2)C)c1C(OC)=O
B-636 1 Tr -4.4685211 -4.538059 -4.538059 -4.605785
(F)(F)c1nn2c(C=CC=C2)c1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO
B-640 49 Tr -5.7447276 -5.201748 -5.201748 -4.824541
C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(cc2)Cc2c3n(nc2C(C)(C)C)C=CC=C3)CC1
B-641 48 Tr -5.3665314 -5.236134 -5.236134 -5.264575
o1cc(cc1)CN(C(=O)c1cc(cc(OCC2(CC2)CON=C(N)N)c1)C)CCC
B-646 1 Tr -5.3872161 -5.364918 -5.364918 -5.171448
Fc1c(CC(=O)NCCONC(N)=N)c(ccc1NCC(F)(F)c1ncc(cc1)C)C#N
B-655 17 Tr -6.188375 -6.252331 -6.252331 -5.936813
Fc1c(CC(=O)NCCONC(N)=N)c(ccc1NCC(F)(F)c1ccccc1)C#N
B-658 5 Tr -5.6479244 -6.172359 -6.172359 -6.17911
Fc1c(CC(=O)NCCONC(N)=N)c(ccc1NCC(F)(F)c1cc(F)ccc1)C#N
B-659 22 Tr -5.7414021 -6.019946 -6.019946 -6.002805
Fc1c(CC(=O)NCc2ccc(nc2C)N)c(ccc1NCC(F)(F)c1ncccc1)C#N
B-660 36 Tr -5.1474957 -5.226724 -5.226724 -5.420129
Fc1c(CC(=O)NCCON(C(N)=N)C)c(ccc1NCC(F)(F)c1ncccc1)C#N
B-661 34 Tr -6.3723636 -6.102465 -6.102465 -5.792454
Fc1c(CC(=O)NCCONC(N)=N)c(ccc1NCC(F)(F)c1cc(F)c(F)cc1)C#N
B-662 23 Tr -5.9430285 -5.904876 -5.904876 -5.398385
B-663 s1cccc1[C@]12[C@H](C1)CNC2
S-6j Tr -4.7544875 -4.384475 -4.384475 -4.293002
C-1010659-Harmane
[nH]1c2c(c3c1cccc3)ccnc2CTr -5.223299 -4.504164 -4.504164 -4.221486
C-1032
694-Flutamide
FC(F)(F)c1cc(NC(=O)C(C)C)ccc1N(O)O
(FLT) Tr -4.3233066 -4.519992 -4.519992 -4.367187
C-1056743-Ketorolac
OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1Tr -5.3665314 -4.990776 -4.990776 -4.67806
C-1058 746-Flurbiprofen
Tr -4.696804 -4.739223 -4.739223 -4.494484
C-1059749-Diflunisal
Fc1cc(F)ccc1-c1cc(C(O)=O)c(O)cc1
Tr -4.7351823 -4.915294 -4.915294 -4.785193
C-1080
792-Papaverine
O(C)c1cc(ccc1OC)Cc1nccc2c1cc(OC)c(OC)c2
(PAP) Tr -4.4529643 -4.349126 -4.349126 -4.58521
[Cl-].O1c2c3c(cc-4[n+](CCc5c-4cc4OCOc4c5)c3)ccc2OC1
795-Coptisine
C-1083 chloride (COP) Tr -4.9574246 -4.938739 -4.938739 -4.596409
S,5R)-2-[(4'-Chlorophenyl)-4-methyl-1,3-dioxan-5-yl]amine
C-1126
Clc1ccc(cc1)[C@@H]1O[C@@H](C)[C@H](N)CO1Tr (5h) -4.9279342 -4.652936 -4.652936 -4.587978
4S,5R)-2-[(4'-Nitrophenyl)-4-methyl-1,3-dioxan-5-yl]amine
O1[C@H](OC[C@@H](N)[C@@H]1C)c1ccc(N(O)O)cc1
C-1127 Tr (5i) -4.8885694 -5.100908 -5.100908 -5.296821
879-(cis)-[2-(E-Phenylvinyl)-1,3-dioxan-5-yl]amine
C-1128 O1CC(N)COC1C(=C)c1ccccc1(6a)Tr -4.9913998 -4.419612 -4.419612 -4.702985
4S,5R)-[2-(E-Phenylvinyl)-4-methyl-1,3-dioxan-5-yl]amine
O1[C@@H](C)[C@H](N)CO[C@@H]1C(=C)c1ccccc1
C-1129 Tr (6b) -4.9880071 -4.596779 -4.596779 -4.771755
Clc1ccc(cc1)[C@@H]1O[C@@H](C)[C@H](NC(=O)Cc2ccccc2)CO1
C-1130 881-13h Tr -4.9920392 -4.829224 -4.829224 -4.981339
is)-[2-(E-Phenylvinyl)-1,3-dioxan-5-yl]phenylacetamide
C-1131
O1CC(NC(=O)Cc2ccccc2)COC1C(=C)c1ccccc1
Tr(14a) -5.0498786 -4.602904 -4.602904 -4.574678
O1[C@@H](C)[C@H](NC(=O)Cc2ccccc2)CO[C@@H]1C(=C)c1ccccc1
C-1132 884-14b Tr -5.0503659 -4.593984 -4.593984 -4.565888
C-1165
Clc1cc(c(nc1)-c1ccc(nc1)C)-c1ccc(S(=O)(=O)C)cc1
953-Etoricoxib Tr -4.2814984 -4.367563 -4.367563 -4.234395
C-1169
961-Albendazole
S(CCC)c1cc2[nH]c(nc2cc1)NC(OC)=O
(ABZ) Tr -5.1870866 -5.244863 -5.244863 -4.964872
1029-Dihydrotetrabenazine
C-1197
O(C)c1cc2C3N(CC(CC(C)C)C(O)C3)CCc2cc1OC
isomer Tr -4.5986857 -4.691809 -4.691809 -4.473998
C-1201
027-L-Phenylalanine
OC(=O)[C@@H](N)Cc1ccccc1 Tr -4.6789713 -4.998751 -4.998751 -5.125057
[Cl-].O(CCCCC)c1cc(NC(OCC[NH+]2CCCC2)=O)ccc1
C-1215 156-XIV Tr -4.7695513 -4.777701 -4.777701 -4.807445
C-1216173-Guanoxan
O1c2c(OCC1C\N=C(\N)/N)cccc2 Tr -4.8195872 -4.908077 -4.908077 -4.865366
](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)C1O[C@@]1(O[C@H](CO)[C@@H](O)[C@@H]1O)CO
C-1222228-Raffinose Tr -7.309804 -7.634289 -7.634289 -6.734466
C[C@]2([C@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)CO)[C@]4(CC3=O)C)CCC2=C1)C
C-1223234-Cortisone Tr -4.5086384 -4.758846 -4.758846 -4.525925
C-1238 3S(=O)(=O)(Nc1ccc(cc1)C(O)CNC(C)C)C
01-Sotalol HCl Tr -5.3767509 -5.299102 -5.299102 -5.36197
Clc1cc2NC(=O)N(c2cc1)C1CCN(CC1)CCCN1c2c(NC1=O)cccc2
C-1240324-Domperidone Tr -5.4202166 -5.164885 -5.164885 -5.274913
C[C@@H]3[C@@H]([C@@]2(C=C1)C)[C@@H](O)C[C@]1([C@H]3CC[C@]1(O)C(=O)CO)C
C-1281677-Prednisolone Tr -5.4436975 -4.863877 -4.863877 -4.803602
C-1282
679-Captopril
SC[C@H](C(=O)N1CCC[C@@H]1C(O)=O)C
(Cap) Tr -4.8153086 -4.894675 -4.894675 -4.790364
C-1288732-Amitriptyline
N(CC\C=C/1\c2c(CCc3c\1cccc3)cccc2)(C)C
Tr -3.9006648 -4.565568 -4.565568 -4.305797
C-1290745-Fenoprofen
O(c1cc(ccc1)C(C(O)=O)C)c1ccccc1
Tr -4.9469213 -4.902404 -4.902404 -4.572905
C-1291
748-Mefenamic
OC(=O)c1ccccc1Nc1cccc(C)c1C
Acid Tr -4.7471471 -4.937302 -4.937302 -4.703115
@H]1CC[C@H]2[C@@H](C[C@H]3N(CCc4c5c([nH]c34)cccc5)C2)[C@@H]1C(OC)=O
C-1301
801-Yohimbine (YOH) Tr -4.8124795 -5.254352 -5.254352 -4.905623
C-1303808-Asn-Ala-NH2
O=C(NC(C(=O)N)C)C(N)CC(=O)N Tr -6.5885487 -6.20586 -6.20586 -6.412839
O(C)c1cc2[C@@]34[C@@H]([C@H](N(CC3)C)Cc2cc1)CCCC4
1033-Dextromethorphan
C-1337 (DEM) Tr -4.628932 -4.498371 -4.498371 -4.758818
1[C@]2(N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C
C-670014-Ampicillin Tr -6.1023731 -5.938801 -5.938801 -6.063402
s1cc(nc1N)/C(=C\CC(O)=O)/C(=O)NC1C2SCC=C(N2C1=O)C(O)=O
C-672016-Ceftibuten Tr -6.0604806 -6.399015 -6.399016 -6.361134
C-682032-Phenytoin
O=C1NC(=O)NC1(c1ccccc1)c1ccccc1Tr -4.5293937 -4.587793 -4.587793 -4.50407
C-686
039-Chlorpromazine
Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN(C)C
Tr -5.062984 -4.526563 -4.526563 -4.762546
C-688 041-Nicotine
n1cc(ccc1)C1N(CCC1)C Tr -4.6084766 -4.204322 -4.204322 -4.343464
C-705069-Sulfapyridine
Tr -4.6675615 -4.779561 -4.779561 -5.046895
C-731Clc1cc2c(N(C)C(=O)CN=C2c2ccccc2)cc1
102-diazepam Tr -4.1738386 -4.437494 -4.437494 -4.344363
O1[C@H](CO)[C@@H]([N-][NH+]=N)C[C@@H]1N1C=C(C)C(=O)NC1=O
C-735107-zidovudine Tr -5.1850867 -5.740429 -5.740429 -5.530713
C-751 133-practolol
O(CC(O)CNC(C)C)c1ccc(NC(=O)C)cc1
Tr -5.6009035 -5.095404 -5.095404 -5.063898
Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CCNCC1
C-763
148-Ciprofloxacin (CIP) Tr -5.3159404 -5.044264 -5.044264 -5.238256
C@H](OC(=O)CCC(O)=O)[C@@H]([C@H]3[C@@]24OOC1(CC[C@H]4[C@@H](CC3)C)C)C
C-765150-Artesunate Tr -5.4001169 -5.377961 -5.377961 -5.355533
C-768
[Cl-].O(CC)c1cc(NC(OCC[NH+]2CCCC2)=O)ccc1
153-V Tr -4.5528421 -4.772477 -4.772477 -4.595855
C-769
[Cl-].O(CCC)c1cc(NC(OCC[NH+]2CCCC2)=O)ccc1
154-VIII Tr -4.5686364 -4.796922 -4.796922 -4.65122
[Cl-].O(CCCC)c1cc(NC(OCC[NH+]2CCCC2)=O)ccc1
C-770 155-XI Tr -4.5850267 -4.818611 -4.818611 -4.746592
[Cl-].O(CCCCCC)c1cc(NC(OCC[NH+]2CCCC2)=O)ccc1
C-771 157-XVII Tr -5.4814858 -4.71524 -4.71524 -4.788449
[C@H]2N(C(C(O)=O)=C(C1)C)C(=O)[C@H]2NC(=O)[C@@H](N)C=1CC=CCC=1
C-777167-cephradine Tr -5.6925039 -5.850788 -5.850788 -5.665869
170-Grepafloxacin
Fc1c(c2c(N(CC(C(O)=O)C2=O)C2CC2)cc1N1CC(NCC1)C)C
C-780 hydrochloride (GRX) Tr -4.9825492 -4.952575 -4.952575 -4.939413
C-783174-Guanabenz
Clc1cccc(Cl)c1\C=N\N=C(\N)/N
Tr -4.3634119 -4.732047 -4.732047 -4.24049
C-784 175-Lidocaine
O=C(Nc1c(cccc1C)C)CN(CC)CC Tr -4.2099967 -4.548662 -4.548662 -4.683421
C-801205-Fluoxetine
FC(F)(F)c1ccc(OC(CCNC)c2ccccc2)cc1
Tr -4.9299622 -4.759074 -4.759074 -4.876939
C-825243-Famotidine
s1cc(nc1\N=C(\N)/N)CSCC/C(=N\S(=O)(=O)N)/N
Tr -5.9488473 -5.33322 -5.33322 -5.49663
O=C1N=C(Nc2n(cnc12)[C@@H]1C[C@H](CO)[C@H]1CO)N
C-827247-Lobucavir Tr -6.0555172 -6.282746 -6.282746 -6.144712
C-838263-Amrinone
O=C1NC=C(C=C1N)c1ccncc1 Tr -4.7544875 -4.651779 -4.651779 -4.909463
o1nc2c(n1)cccc2C1C(C(OC(C)C)=O)=C(NC(C)=C1C(OC)=O)C
C-842 271-Isradipine Tr -4.0545316 -4.074441 -4.074441 -4.217412
C-845 275-Minoxidil
ON1C(N)=CC(=NC1=N)N1CCCCC1 Tr -4.9956784 -5.216983 -5.216983 -5.045974
C-847
S(=O)(Cc1ncc(C)c(OC)c1C)c1[nH]c2cc(OC)ccc2n1
277-Omeprazole Tr -4.1706963 -4.470647 -4.470647 -4.31702
C-848278-Pefloxacin Tr -4.6020598 -4.639799 -4.639799 -4.62242
C-852285-Ephedrine
O[C@H]([C@@H](NC)C)c1ccccc1 Tr -4.9913998 -4.692545 -4.692544 -4.638619
388-Pyridoxine
C-904 (Vitamin
Oc1c(CO)c(cnc1C)CO
B6) Tr -5.1524272 -5.146798 -5.146798 -5.425713
c(cc1)-c1n(CC[C@H](O)C[C@H](O)CC(O)=O)c(C(C)C)c(C(=O)Nc2ccccc2)c1-c1ccccc1
C-907403-Atorvastatin Tr -5.309804 -5.744746 -5.744746 -5.555348
4E,8Z,10Z)-N-Isobutyldodeca-2,4,8,10-tetraenamide
C-946O=C(NCC(C)C)\C=C\C=C\CC\C=C/C=C\C
(5)Trmw=247 -4.2441254 -4.229829 -4.229829 -4.292822
(2E,4E,8Z)-N-isobutyldodeca-2,4,8-trienamide
C-999 O=C(NCC(C)C)\C=C\C=C\CC\C=C/CCC
(6) mw =Tr249 -4.6989698 -4.354596 -4.354596 -4.384509
OC(=O)\C=C\c1nc(ccc1)/C(=C\CN1CCCC1)/c1ccc(cc1)C
D-1340 Acrivastine Tr -5.720623 -5.171574 -5.171574 -4.928192
D-1343Clc1cc2c(-n3c(nnc3C)CN=C2c2ccccc2)cc1
Alprazolam Tr -4.2572265 -5.076226 -5.076226 -5.00318
D-1344 Alprenolol
O(CC(O)CNC(C)C)c1ccccc1CC=C Tr -4.3702068 -4.59502 -4.59502 -4.657468
D-1347 Amiloride
Clc1nc(C(=O)N=C(N)N)c(nc1N)NTr -5.6300001 -5.371809 -5.371809 -5.879244
D-1349Aminopyrine
O=C1N(N(C)C(C)=C1N(C)C)c1ccccc1Tr -4.3894196 -4.523998 -4.523998 -4.486001
D-1351Amitriptyline
N(CCC=C1c2c(CCc3c1cccc3)cccc2)(C)C
Tr -4.2600002 -4.522985 -4.522985 -4.274489
D-1352
AmphetamineN[C@H](Cc1ccccc1)C
sulfate Tr -4.3899999 -4.495115 -4.495115 -4.345787
S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1ccccc1
D-1353 Ampicillin Tr -6.0700002 -6.021301 -6.021301 -6.065648
O1C2OC3(OOC24C(CCC(C4CC3)C)C(C)C1OC(=O)CCC(O)=O)C
D-1355 Artesunate Tr -5.4000001 -5.326168 -5.326168 -5.353547
Fc1ccc(cc1)Cn1c2c(nc1NC1CCN(CC1)CCc1ccc(OC)cc1)cccc2
D-1356 Astemizole Tr -5.1500001 -5.180066 -5.180066 -5.333952
c1)-c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(C(C)C)c(C(=O)Nc2ccccc2)c1-c1ccccc1
D-1357 Atorvastatin Tr -5.3099999 -5.680783 -5.680783 -5.406608
D-1363O(CC(O)CNC(C)C)c1ccc(cc1)CCOCC1CC1
Betaxolol Tr -4.3156309 -4.337312 -4.337312 -4.425905
S(=O)(=O)(CC(O)(C(=O)Nc1cc(C(F)(F)F)c(cc1)C#N)C)c1ccc(F)cc1
D-1364Bicalutamide Tr -4.6599998 -4.341092 -4.341092 -4.538378
D-1365O(CC(O)CNC(C)C)c1ccc(cc1)COCCOC(C)C
Bisoprolol Tr -4.7600002 -4.775265 -4.775265 -4.819547
D-1367Bromazepam
Brc1cc2c(NC(=O)CN=C2c2ncccc2)cc1
Tr -4.4000001 -4.323059 -4.32306 -4.14068
C@@H](C=C1c3ccc2)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N3[C@H]2CCC3)C1=O)C(C)C)C
D-1368Bromocriptine Tr -5.7800002 -5.293111 -5.293111 -5.48959
D-1369Brompheniramine
Brc1ccc(cc1)C(CCN(C)C)c1ncccc1
Tr -4.6599998 -4.464584 -4.464584 -4.56372
CCC)C[C@H]1[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]12C)C(=O)CO
D-1370 Budesonide Tr -4.79 -4.852793 -4.852793 -5.141793
D-1371 Bupropion
Clc1cc(ccc1)C(=O)C(NC(C)(C)C)C
Tr -3.9519544 -4.703852 -4.703852 -4.769496
Clc1cc2c(N(C)C(=O)C(OC(=O)N(C)C)N=C2c2ccccc2)cc1
D-1373 Camazepam Tr -4.46 -4.525652 -4.525652 -4.418794
D-1374
SC[C@H](C(=O)N1CCC[C@H]1C(O)=O)C
Captopril (Cap) Tr -4.8200002 -4.92378 -4.92378 -4.758337
S1C2N(C(=O)C2NC(=O)C(=NOC)c2occc2)C(C(O)=O)=C(C1)COC(=O)N
D-1378 Cefuroxime Tr -6.29 -6.080681 -6.080681 -6.132525
S(=O)(=O)(N)c1ccc(-n2nc(cc2-c2ccc(cc2)C)C(F)(F)F)cc1
D-1379 Celecoxib Tr -4.8050604 -5.253377 -5.253377 -5.331457
1[C@H]2N(C(C(O)=O)=C(C1)C)C(=O)[C@H]2NC(=O)[C@H](N)C=1CC=CCC=1
D-1381 Cephradine Tr -5.54 -5.876926 -5.876926 -5.680726
D-1382
Clc1ccc(cc1)C(N1CCN(CC1)CCOCC(O)=O)c1ccccc1
Cetirizine Tr -5.5 -5.247504 -5.247504 -5.402991
D-1384Clc1cc2nccc(NC(CCCN(CC)CC)C)c2cc1
Chloroquine Tr -4.5500002 -4.870301 -4.870301 -5.021952
D-1386
Chlorpheniramine
Clc1ccc(cc1)C(CCN(C)C)c1ncccc1
Tr -4.2800002 -4.59048 -4.59048 -4.626493
D-1387CClc1cc2N(c3c(Sc2cc1)cccc3)CCCN(C)C
hlorpromazine Tr -4.75 -4.541062 -4.541062 -4.778508
D-1388
Clc1cc\2c(Sc3c(cccc3)/C/2=C/CCN(C)C)cc1
Chlorprothixene Tr -4.7399998 -4.567793 -4.567793 -4.725195
C@H](C[C@@H]4[C@@](O)(C(O)=C(C(=O)N)C(=O)[C@H]4N(C)C)C3=O)[C@@]2(O)C)c(O)cc1
D-1389
Chlortetracycline Tr -6.3200002 -6.405945 -6.405945 -5.906292
D-1390Chlorzoxazone
Clc1cc2NC(Oc2cc1)=O Tr -4.1900001 -3.846275 -3.846275 -4.07221
Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CCNCC1
D-1391
Ciprofloxacin (CIP) Tr -5.4099998 -5.01029 -5.01029 -5.23996
D-1393Clarithromycin Tr -5.4699998 -5.464038 -5.464038 -5.721008
D-1394 Clonidine
Clc1cccc(Cl)c1NC=1NCCN=1 Tr -4.497726 -4.518093 -4.518093 -4.393529
D-1395
Clc1cc2NC(N3CCN(CC3)C)=C3C(=Nc2cc1)C=CC=C3
Clozapine Tr -4.5100002 -4.506247 -4.506248 -4.678481
D-1396
O1C2C34C(C(N(CC3)C)Cc3c4c1c(OC)cc3)C=CC2O
Codeine Tr -4.2800002 -4.787515 -4.787515 -4.917028
D-1398 Cycloserine O1NC(=O)C(N)C1 Tr -5.4400001 -5.159507 -5.159507 -5.666347
2C[C@]3([C@H]4[C@@H]([C@H]5CC[C@](O)(C#C)[C@@]5(CC4)C)CCC3=Cc12)C
D-1401 Danazol Tr -4.561461 -4.64886 -4.64886 -4.480256
D-1406
O(C)c1cc2C34C(C(N(CC3)C)Cc2cc1)CCCC4
Dextromethorphan Tr -4.7399998 -4.494126 -4.494126 -4.762597
D-1407Clc1cc2c(N(C)C(=O)CN=C2c2ccccc2)cc1
Diazepam Tr -4.3899999 -4.428836 -4.428836 -4.355055
D-1408 Diclofenac
Clc1cccc(Cl)c1Nc1ccccc1CC(O)=O
Tr -4.460681 -5.110634 -5.110634 -5.075512
D-1410 Diflunisal
Tr -4.7399998 -4.869832 -4.869832 -4.68827
C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](O)C5)
D-1411 Digoxin Tr -5.6316042 -4.841833 -4.841833 -4.500059
S1c2c(N(CCN(C)C)C(=O)[C@H](OC(=O)C)[C@@H]1c1ccc(OC)cc1)cccc2
D-1412 Diltiazem Tr -4.4043612 -4.616427 -4.616427 -4.668052
Clc1cc2NC(=O)N(c2cc1)C1CCN(CC1)CCCN1c2c(NC1=O)cccc2
D-1417Domperidone Tr -5.4099998 -5.13711 -5.13711 -5.329676
D-1419
Clc1cc2c(NC(O[C@]2(C#CC2CC2)C(F)(F)F)=O)cc1
Efavirenz Tr -4.0500002 -3.83861 -3.83861 -3.950571
2c(cc1OC)CCN[C@@H]2C[C@H]1C[C@@H]2N(C[C@@H]1CC)CCc1cc(OC)c(OC)cc12
D-1420 Emetine Tr -5.6900001 -5.115672 -5.115672 -4.805714
OC(=O)[C@@H]1N(CCC1)C(=O)[C@@H](N[C@H](CCc1ccccc1)C(O)=O)C
D-1422 Enalaprilat Tr -5.8800001 -5.861701 -5.861701 -5.96419
=C1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C(=CC(=O)C=C1)C(C3)=C)C
D-1427 Exemestane Tr -4.3299999 -4.131733 -4.131733 -4.100701
D-1428
Ephedrine; Pseudoephedrine
OC(C(NC)C)c1ccccc1 Tr -4.9899998 -4.670766 -4.670766 -4.590964
D-1431 EthionamideS=C(N)c1cc(ncc1)CC Tr -4.4000001 -4.371395 -4.371395 -4.309452
D-1434
Clc1cc(c(nc1)-c1ccc(nc1)C)-c1ccc(S(=O)(=O)C)cc1
Etoricoxib Tr -4.2800002 -4.365719 -4.365719 -4.328173
D-1436 Felodipine Tr -4.640985 -5.345952 -5.345952 -5.459753
D-1437 Fenoprofen
O(c1cc(ccc1)C(C(O)=O)C)c1ccccc1
Tr -4.9499998 -4.900613 -4.900613 -4.572646
D-1441 Fc1cc(F)ccc1C(O)(Cn1ncnc1)Cn1ncnc1
Fluconazole Tr -4.5524945 -4.333975 -4.333975 -4.417343
D-1442 Fluoxetine
O(C(CCNC)c1ccccc1)c1ccc(cc1)C
Tr -4.5500002 -4.656359 -4.656359 -4.494695
D-1443
Fluparoxan
Fc1c2O[C@@H]3[C@H](Oc2ccc1)CNC3
(GR50360A) Tr -3.729485 -4.883605 -4.883605 -4.793643
S1c2c(cc(cc2)C(F)(F)F)\C(\c2c1cccc2)=C/CCN1CCN(CC1)CCO
D-1444 Flupenthixol Tr -4.8899999 -4.87568 -4.87568 -5.197178
D-1445Flutamide
FC(F)(F)c1cc(NC(=O)C(C)C)ccc1N(O)O
(FLT) Tr -4.3200002 -4.540252 -4.540252 -4.369101
Fc1ccc(cc1)-c1c2c(n(C(C)C)c1\C=C\[C@H](O)C[C@H](O)CC(O)=O)cccc2
D-1446 Fluvastatin Tr -5.6999998 -5.236307 -5.236307 -5.285673
D-1450 O=C1NC(=Nc2n(cnc12)COC(CO)CO)N
Gancyclovir Tr -6.1012278 -5.120605 -5.120605 -4.776449
S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(cc1)CCNC(=O)c1ncc(nc1)C
D-1452 Glipizide Tr -4.7199998 -4.774446 -4.774446 -4.613146
D-1453GlutaminicOC(=O)C(N)CCC(O)=O
Acid Tr -6.0700002 -6.201098 -6.201098 -6.112945
Fc1c(c2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(NCC1)C)C
D-1454
Grepafloxacin HCl Tr -4.8899999 -4.93191 -4.93191 -5.00182
Clc1c2O[C@]3([C@@H](CC(=O)C=C3OC)C)C(=O)c2c(OC)cc1OC
D-1455 Griseofulvin Tr -4.305563 -6.750391 -6.750391 -7.231823
D-1456 Guanabenz
Clc1cccc(Cl)c1C=NN=C(N)N Tr -4.3299999 -4.732047 -4.732047 -4.24049
D-1457 Guanoxan
O1c2c(OCC1C\N=C(\N)/N)cccc2
Tr -4.8200002 -4.902817 -4.902817 -4.772542
D-1458
Clc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccc(F)cc1
Haloperidol Tr -4.71 -4.572835 -4.572835 -4.90556
@]2([C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)CO)[C@]4(C[C@@H]3O)C)CCC2=C1)C
D-1461Hydrocortisone Tr -4.54 -5.022516 -5.022516 -4.916135
D-1462 Ibuprophen
OC(=O)C(C)c1ccc(cc1)CC(C)C
Tr -4.3433752 -4.962651 -4.962651 -4.707043
D-1463 Ibuproxam
O=C(NO)C(C)c1ccc(cc1)CC(C)C
Tr -4.6300001 -4.591296 -4.591296 -4.522052
O=C(Nc1cc(Nc2nc(ccn2)-c2cccnc2)c(cc1)C)c1ccc(cc1)CN1CCN(CC1)C
D-1464 Imatinib Tr -5.3899999 -5.573797 -5.573797 -5.730136
c2)[C@@H]1NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1
D-1466 Indinavir Tr -5.6900001 -5.719271 -5.719271 -5.420422
S1(=O)(=O)N(C)C(=C(O)Nc2noc(c2)C)C(=O)c2c1cccc2
D-1469 Isoxicam Tr -4.6100001 -5.065571 -5.065571 -4.750543
D-1470 Isradipine Tr -4.0500002 -4.022609 -4.022609 -4.11208
Fc1ccc(cc1)C(=O)C1CCN(CC1)CCN1C(=O)c2c(NC1=O)cccc2
D-1472 Ketanserin Tr -4.4400001 -4.625328 -4.625328 -4.870442
D-1475 OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1
Ketorolac Tr -5.3699999 -4.947412 -4.947412 -4.564647
D-1477
Oc1ccc(cc1C(=O)N)C(O)CNC(CCc1ccccc1)C
Labetalol Tr -4.895062 -5.517031 -5.517031 -5.514139
D-1478
S1C[C@H](O[C@H]1CO)N1C=CC(=NC1=O)N
Lamivudine Tr -5.4200001 -5.535789 -5.535789 -5.646097
D-1483 Lidocaine
O=C(Nc1c(cccc1C)C)CN(CC)CC
Tr -4.73 -4.472681 -4.472681 -4.256298
C(=O)[C@@H]1N(CCC1)C(=O)[C@@H](N[C@@H](CCc1ccccc1)C(O)=O)CCCCN
D-1485 Lisinopril Tr -6.6599998 -6.361021 -6.361021 -6.523285
Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(NCC1)C)CC
D-1487Lomefloxacin Tr -4.8000002 -4.98182 -4.98182 -4.85118
Clc1ccc(cc1)C1(O)CCN(CC1)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1
D-1488Loperamide HCl Tr -4.9699998 -4.919704 -4.919704 -4.71988
O=C1NC(=Nc2n(cnc12)C1[C@H](C[C@@H]1CO)CO)N
D-1491 Lobucavir Tr -6.0599999 -6.070885 -6.070885 -6.055973
Clc1nc(n(Cc2ccc(cc2)-c2ccccc2-c2[nH]nnn2)c1CO)CCCC
D-1493 Losartan Tr -6.0727587 -5.428947 -5.428947 -4.867723
O1C(CC(O)CC1=O)CCC1C2C(=CC(CC2OC(=O)C(CC)C)C)C=CC1C
D-1494 Lovastatin Tr -4.8400002 -4.710878 -4.710878 -5.203179
D-1495 O=C1CCCC1Cc1ccc(cc1)C(C(O)=O)C
Loxoprofen Tr -4.3499999 -5.005945 -5.005945 -4.535167
D-1496Mebendazole
O(C(=O)Nc1[nH]c2cc(ccc2n1)C(=O)c1ccccc1)C
Tr -4.5100002 -5.138191 -5.138191 -5.273818
D-1497Mefenamic
acid Tr -4.75 -4.929874 -4.929874 -4.701342
s1c(cnc1N/C(/O)=C/1\N(S(=O)(=O)c2c(cccc2)C\1=O)C)C
D-1498 Meloxicam Tr -4.7058601 -4.998481 -4.998481 -4.812187
D-1500MetforminN(C(N=C(N)N)=N)(C)C
HCl Tr -5.5154095 -4.980705 -4.980705 -4.82947
D-1502Methotrexate Tr -6.4000001 -6.704811 -6.704811 -6.956714
([C@@H]3[C@H]([C@@H]4CC[C@](O)(C(=O)CO)[C@]4(C[C@@H]3O)C)C[C@@H]2C)(C=C1)C
D-1504
Methylprednisolone Tr -5.1161518 -4.378986 -4.378986 -4.48228
D-1506MClc1cc(C(=O)NCCN(CC)CC)c(OC)cc1N
etoclopramide Tr -4.6500001 -4.598049 -4.598049 -4.694685
Clc1cc2N[C@H](N(c3ccccc3C)C(=O)c2cc1S(=O)(=O)N)C
D-1507 Metolazone Tr -5.3049202 -5.467066 -5.467066 -5.892418
D-1509 ON1C(N)=CC(=NC1=N)N1CCCCC1
Minoxidil Tr -5 -5.235955 -5.235955 -5.042647
O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(O)cc3)C=C[C@@H]2O
D-1510 Morphine Tr -5.0999999 -5.232908 -5.232907 -5.375663
O)c1cccc(O)c1C)[C@H](O)CN1C[C@@H]2[C@H](C[C@H]1C(=O)NC(C)(C)C)CCCC2)c1ccccc1
D-1512 Nelfinavir Tr -6.1500001 -6.052092 -6.052092 -5.875379
O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1N1C=C(C#CC)C(=O)NC1=O
D-1513
Netivudine (882C87) Tr -5.1687455 -4.668081 -4.668081 -4.572832
O(C(=O)C=1C(C(C(OC)=O)=C(NC=1C)C)c1cc(N(O)O)ccc1)CCN(Cc1ccccc1)C
D-1515 Nicardipine Tr -4.9305754 -5.5186 -5.5186 -5.971115
D-1516 Nicotinen1cc(ccc1)C1N(CCC1)C Tr -4.3899999 -4.192585 -4.192585 -4.495089
O(C(=O)C=1C(C(C(OC)=O)=C(NC=1C)C)c1ccccc1N(O)O)C
D-1517 Nifedipine Tr -4.3319983 -4.651928 -4.651928 -4.662488
O(C(=O)C=1C(C(C(OC)=O)=C(NC=1C)C)c1ccccc1N(O)O)CC(C)C
D-1518 Nisoldipine Tr -4.6999998 -4.60052 -4.60052 -4.758039
O(C(=O)C=1C(C(C(OC)=O)=C(NC=1C)C)c1cc(N(O)O)ccc1)CC
D-1519 Nitrendipine Tr -4.6200309 -5.340185 -5.340185 -5.320535
D-1522 Ofloxacin Tr -4.7915874 -4.761969 -4.761969 -4.480146
D-1523
O1Cc2c(cccc2)/C(/c2cc(ccc12)CC(O)=O)=C/CCN(C)C
Olopatadine Tr -5.0100002 -4.970457 -4.970457 -4.812571
D-1525
S(=O)(Cc1ncc(C)c(OC)c1C)c1[nH]c2cc(OC)ccc2n1
Omeprazole Tr -4.2600002 -4.522502 -4.522502 -4.211177
[C@@]4(CO)[C@@](O)(C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C[C@H]4O)CC3)[C@H](O)C[C@
D-1528 Ouabain Tr -6.9593034 -5.904083 -5.904083 -5.765808
D-1529Clc1cc2c(NC(=O)C(O)N=C2c2ccccc2)cc1
Oxazepam Tr -3.9282689 -5.003293 -5.003293 -5.049069
D-1531o1c(c(nc1CCC(O)=O)-c1ccccc1)-c1ccccc1
Oxaprozin Tr -4.48 -4.994986 -4.994986 -5.027197
D-1533
O(C)c1cc(ccc1OC)Cc1nccc2c1cc(OC)c(OC)c2
Papaverine (PAP) Tr -4.4499998 -4.32094 -4.32094 -4.5737
D-1535Pentoxifylline
O=C1N(CCCCC(=O)C)C(=O)N(c2ncn(c12)C)C
Tr -4.1799998 -4.190358 -4.190358 -4.20257
D-1536 Pefloxacin Tr -4.5999999 -4.641086 -4.641086 -4.623156
D-1538Phenobarbital
O=C1NC(=O)NC(=O)C1(CC)c1ccccc1 Tr -4.6300001 -4.797755 -4.797755 -4.659969
D-1542 O(CC(O)CNC(C)C)c1c2c([nH]cc2)ccc1
Pindolol Tr -4.4148674 -5.236789 -5.236789 -5.104998
D-1544
S1(=O)(=O)N(C)C(C(=O)Nc2ncccc2)=C(O)c2c1cccc2
Piroxicam Tr -4.4490995 -4.976212 -4.976212 -4.638358
D-1547 O(CC(O)CNC(C)C)c1ccc(NC(=O)C)cc1
Practolol Tr -5.6199999 -5.103883 -5.103883 -5.119701
@H]1[C@@H]2C(=C[C@H](O)C1)C=C[C@@H](C)[C@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O
D-1548 Pravastatin Tr -5.8699999 -5.726535 -5.726535 -5.83441
Clc1ccoc1C(=O)N1CCN(CC1)c1nc(N)c2cc(OC)c(OC)cc2n1
D-1549 Prazocin Tr -4.8899999 -4.873188 -4.873188 -4.746104
D-1550
Pranoprofen;
O1c2c(cc(cc2)C(C(O)=O)C)Cc2cccnc12
pyranoprofen Tr -4.3899999 -4.986045 -4.986045 -4.821551
H]2[C@H]([C@@H]3CC[C@](O)(C(=O)CO)[C@]3(C1)C)CCC1=CC(=O)C=C[C@@]12C
D-1551 Prednisolone Tr -5.3699999 -4.954329 -4.954329 -4.923371
CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@H](C(=O)C)[C@]4(CC3)C)CCC2=C1)C
D-1554 Progesterone Tr -4.2800002 -4.407629 -4.407629 -4.379186
D-1555 S1c2c(N(c3c1cccc3)CCCN(C)C)cccc2
Promazine Tr -4.3800001 -4.662902 -4.662902 -4.691972
D-1556Promethazine
S1c2c(N(c3c1cccc3)CC(N(C)C)C)cccc2
Tr -3.7777722 -5.512431 -5.512431 -5.367811
D-1557
Propylthiouracil
S=C1NC(=CC(=O)N1)CCC
(PTU) Tr -4.1700001 -4.516448 -4.516448 -4.5497
D-1559Pyrimethamine
Clc1ccc(cc1)-c1c(nc(nc1N)N)CC
Tr -4.23 -4.443347 -4.443347 -4.533551
O(C)c1cc2c(nccc2C(O)[C@@H]2[N@@]3C[C@@H]([C@H](C2)CC3)C=C)cc1
D-1560 Quinidine Tr -4.6799998 -4.790248 -4.790248 -4.664451
s1c2c(ccc(O)c2)c(C(=O)c2ccc(OCCN3CCCCC3)cc2)c1-c1ccc(O)cc1
D-1562Raloxifene HCl Tr -5.7227535 -5.782143 -5.782143 -5.831377
H](Cc1ccccc1)C(=O)N[C@@H](Cc1[nH]cnc1)C(=O)N[C@@H]([C@@H](O)[C@H](O)C1CC1)CC1CCCCC1
D-1565
Remikiren (Ro 42-5892) Tr -6.1300907 -5.389861 -5.389861 -5.628384
O[C@@H]1C[C@H]2[C@H](C[C@H]3N(CCc4c5c([nH]c34)cc(OC)cc5)C2)[C@H](C(OC)=O)[C@H]1OC)=O
D-1567 Reserpine Tr -5.3699999 -5.331074 -5.331074 -5.146589
(O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)\C=C\O[C@]1(C)C3=O)/C)=C1NC2(N=C14)CC
D-1569 Rifabutin Tr -5.02 -5.021839 -5.021839 -5.100545
C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(=O)C)[C@H](C)[C@H](OC)C=CO[C@]1(C)C3=O)C)\C(=C\NN1CCN(CC
D-1570 Rifampicin Tr -5.399786 -4.814004 -4.814004 -4.88882
D-1574
S(=O)(=O)(N)c1ccc(cc1)C=1COC(=O)C=1c1ccccc1
Rofecoxib Tr -4.6199999 -4.541678 -4.541678 -4.324971
O)C(NC(=O)c1nc2c(cc1)cccc2)CC(=O)N)Cc1ccccc1)CN1CC2C(CC1C(=O)NC(C)(C)C)CCCC2
D-1579 Saquinavir Tr -6.2800002 -6.048752 -6.048752 -6.237081
C@H](O)CC1=O)CC[C@H]1[C@H]2C(=C[C@H](C[C@H]2OC(=O)C(CC)(C)C)C)C=C[C@H]1C
D-1583 Simvastatin Tr -5.1700001 -4.638965 -4.638965 -4.879126
Br\C=C\C1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)NC1=O
D-1584
Sorivudine (BVaraU) Tr -5.3899999 -5.471742 -5.471742 -5.983649
D-1585S(=O)(=O)(Nc1ccc(cc1)C(O)CNC(C)C)C
Sotalol Tr -5.54 -5.258086 -5.258086 -5.260251
Fc1c(N2C[C@H](N[C@H](C2)C)C)c(F)c2N(C=C(C(O)=O)C(=O)c2c1N)C1CC1
D-1586
Sparfloxacin (SPX) Tr -4.7784066 -5.215836 -5.215836 -4.688864
O(C)c1cc2c(nccc2[C@@H](O)[C@H]2N3C[C@H]([C@@H](C2)CC3)C=C)cc1
D-1587Spironolactone Tr -4.5008955 -4.279955 -4.279955 -4.384255
O1[C@@H](C=C[C@@H]1N1C=C(C)C(=O)NC1=O)CO
D-1588 Stavudine (d4T) Tr -5.3483939 -4.446877 -4.446877 -4.607549
D-1590Sulfamethizole
s1c(nnc1NS(=O)(=O)c1ccc(N)cc1)C
Tr -5.8393164 -4.905819 -4.905819 -4.757796
D-1595Sulfisoxazole
S(=O)(=O)(Nc1onc(C)c1C)c1ccc(N)cc1
Tr -4.77 -4.89035 -4.89035 -4.966799
D-1598
S(=O)(=O)(NC)Cc1cc2c([nH]cc2CCN(C)C)cc1
Sumatriptan Tr -5.6828976 -6.273764 -6.273764 -6.145999
@H](O)CC(=O)[C@@H](\C=C(\C[C@@H](C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@@H](
D-1599 Tacrolimus Tr -5.1500001 -4.972903 -4.972903 -5.362153
D-1601 Tamoxifen
O(CCN(C)C)c1ccc(cc1)\C(=C(/CC)\c1ccccc1)\c1ccccc1
Tr -4.3221111 -4.976006 -4.976006 -4.974679
OC(=O)c1ccccc1-c1ccc(cc1)Cn1c2c(nc1CCC)c(cc(c2)-c1nc2c(n1C)cccc2)C
D-1603 Telmisartan Tr -4.7609282 -4.794429 -4.794429 -4.749098
D-1604
Clc1cc2c(n(C(=O)N)c(O)c2C(=O)c2sccc2)cc1
Tenidap Tr -4.3103647 -4.61151 -4.61151 -4.564494
C1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@H](O)[C@]4(CC3)C)CCC2=C1)C
D-1609 Testosterone Tr -4.3000002 -4.673938 -4.673938 -4.383952
D-1611
O=C1NC(=O)CCC1N1C(=O)c2c(cccc2)C1=O
Thalidomide Tr -4.6999998 -4.843878 -4.843878 -4.585835
D-1612
Tiacrilast
S(C)c1cc2c(N=CN(\C=C\C(O)=O)C2=O)cc1
(Ro 22-3747) Tr -4.8999872 -3.915499 -3.915499 -3.986397
D-1613Tiaprofenic
s1c(ccc1C(C(O)=O)C)C(=O)c1ccccc1
Acid Tr -4.4099998 -4.829422 -4.829422 -4.685981
D-1615 Tinidazole
S(=O)(=O)(CCn1c(ncc1N(O)O)C)CCTr -4.52 -4.634003 -4.634003 -4.877314
D-1618OC(=O)Cc1n(C)c(cc1)C(=O)c1ccc(cc1)C
Tolmetin Tr -5.0900002 -4.940834 -4.940834 -4.797566
Clc1cc(N2CCN(CC2)CCCN2N=C3N(C=CC=C3)C2=O)ccc1
D-1623 Trazodone Tr -4.6199999 -4.519797 -4.519797 -4.544651
D-1624
Clc1ccccc1C1=NCc2n(-c3c1cc(Cl)cc3)c(nn2)C
Triazolam Tr -4.5500002 -4.790525 -4.790525 -4.32848
D-1626Trimethoprim
Tr -4.2452402 -4.669812 -4.669812 -4.733282
Fc1cc(F)ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(nc12)N1C[C@@H]2[C@H](C1)C2N
D-1627Trovafloxacin Tr -4.52 -5.076396 -5.076396 -4.856373
D-1628 Valacyclovir Tr -5.7199998 -5.852441 -5.852441 -5.656705
D-1629Valproic acid
OC(=O)C(CCC)CCC Tr -4.3200002 -4.637557 -4.637557 -4.206074
OC(=O)[C@@H](N(Cc1ccc(cc1)-c1ccccc1-c1[nH]nnn1)C(=O)CCCC)C(C)C
D-1630 Valsartan Tr -6.2600002 -5.928434 -5.928434 -6.222395
D-1632
Warfarin Tr -4.4245906 -4.683308 -4.683308 -4.516919
OC1CCC2C(CC3N(C2)CCc2c3[nH]c3c2cccc3)C1C(OC)=O
D-1634
Yohimbine (YOH) Tr -4.8099999 -5.308465 -5.308465 -5.05247
D-1635
S1c2c(cccc2)C(=O)Cc2cc(ccc12)C(C(O)=O)C
Zaltoprofen Tr -4.4000001 -5.004039 -5.004039 -4.732531
D-1637
Clc1cc2NC(=O)Cc2cc1CCN1CCN(CC1)c1nsc2c1cccc2
Ziprasidone Tr -4.9100471 -4.469762 -4.469762 -4.575612
D-1639
O=C(N(C)C)Cc1n2C=C(C=Cc2nc1-c1ccc(cc1)C)C
Zolpidem Tr -4.5 -4.073289 -4.073289 -4.35774
D-1640Clc1ccc(cc1)C(=O)c1n(C)c(cc1C)CC(O)=O
Zomepirac Tr -4.6100001 -4.697186 -4.697186 -4.515404
D-1641Salicylic acid
Oc1ccccc1C(O)=O Tr -4.7388554 -4.887689 -4.887689 -4.827043
D-1642 Flavone
O1c2c(cccc2)C(=O)C=C1c1ccccc1Tr -3.9201083 -4.09989 -4.09989 -4.176282
D-1646
Gly-ProOC(=O)[C@H]1N(CCC1)C(=O)CN
(glycylproline) Tr -5.2123351 -4.286984 -4.286984 -4.336787
D-1647
Phencyclidine
N1(CCCCC1)C1(CCCCC1)c1ccccc1
(PCP) Tr -4.48 -4.744719 -4.744719 -4.86902
D-1648 DopamineOc1cc(ccc1O)CCN Tr -4.8699999 -4.968991 -4.968991 -4.983309
D-1649
OC1(CC1)CN1C2Cc3c(cc(O)cc3)C(CC1)(CC)C2(C)C
Bremazocine Tr -4.7316446 -4.413362 -4.413362 -4.83247
2cc3c([nH]nc3N)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H](N1CCCC)Cc1ccccc1
D-1657 DMP 851 Tr -5.6788902 -6.132256 -6.132256 -5.914489
N-Acetyl-D-alanyl-D-phenylalanine
O=C(N[C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)NC)C)C
D-1661 N-Methylamide (2)Tr -5.7484403 -5.244367 -5.244367 -5.326331
N-Acetyl-D-valyl-D-phenylalanine
O=C(N[C@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NC)C
D-1662 N-Methylamide (3a)Tr -5.3900242 -5.325002 -5.325002 -5.290907
cetyl-D-phenylalanyl-D-phenylalanine
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NC)C
D-1664 N-MethylamideTr(5a) -5.0499268 -5.180091 -5.180091 -5.294428
etyl-D-cyclohexylalanyl-D-phenylalanine
O=C(N[C@H](CC1CCCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NC)C
D-1665 N-Methylamide
Tr (6) -5.1413336 -5.279846 -5.279846 -5.391054
N-Acetyl-D-alanine
D-1667O=C(N[C@@H](C(=O)NCCc1ccccc1)C)C
Phenethylamide (8) Tr -4.6095328 -4.854828 -4.854828 -4.73692
N-Acetyl-D-leucine
D-1669
O=C(N[C@H](CC(C)C)C(=O)NCCc1ccccc1)C
N-Acetyl-D-phenylalanine
D-1670
O=C(N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1)C
Phenethylamide (11a) Tr -4.4210458 -4.877481 -4.877481 -4.710002
N-Acetyl-D-cyclohexylalanine
D-1671
O=C(N[C@H](CC1CCCCC1)C(=O)NCCc1ccccc1)C
S(=O)(=O)(NC(Cc1cc(ccc1)C(N)=N)CC(=O)N1CCC(CC1)C)c1cc2c(cc1)cccc2
D-1672 1 Tr -6.8762317 -6.332293 -6.332293 -6.461912
S(=O)(=O)(NC(Cc1cc(ccc1)C(N)=N)CC(=O)N1CCCCC1C(O)=O)c1cc2c(cc1)cccc2
D-1673 2 Tr -7.3814998 -6.798702 -6.798702 -7.356671
(=O)(=O)(NC(Cc1cc(ccc1)C(N)=N)CC(=O)N1CCCCC1C(OC)=O)c1cc2c(cc1)cccc2
D-1674 3 Tr -7.1178856 -6.374662 -6.374662 -6.768232
(=O)(=O)(NC(Cc1cc(ccc1)C(N)=N)CC(=O)N1CC(CCC1)C(O)=O)c1cc2c(cc1)cccc2
D-1675 4 Tr -7.3820248 -6.876738 -6.876738 -7.379821
(=O)(=O)(NC(Cc1cc(ccc1)C(N)=N)CC(=O)N1CCC(CC1)C(O)=O)c1cc2c(cc1)cccc2
D-1677 6 Tr -7.3390937 -6.790957 -6.790957 -7.422947
=O)(=O)(NC(Cc1cc(ccc1)C(N)=N)CC(=O)N1CCC(CC1)C(OC)=O)c1cc2c(cc1)cccc2
D-1678 7 Tr -7.0912943 -6.298154 -6.298154 -6.647076
=O)(=O)(NC(Cc1cc(ccc1)C(NO)=N)CC(=O)N1CCC(CC1)C(O)=O)c1cc2c(cc1)cccc2
D-1679 8 Tr -7.3677616 -6.761676 -6.761676 -7.072995
=O)(=O)(NC(Cc1cc(ccc1)C(NC)=N)CC(=O)N1CCC(CC1)C(O)=O)c1cc2c(cc1)cccc2
D-1680 9 Tr -7.1487603 -4.905758 -4.905758 -4.795544
S(=O)(=O)(NC(Cc1cc(N)ccc1)CC(=O)N1CCC(CC1)C)c1cc2c(cc1)cccc2
D-1684 13 Tr -4.997839 -5.656642 -5.656642 -5.772993
S(=O)(=O)(NC(Cc1cc(ccc1)C(NC)=N)CC(=O)N1CCC(CC1)C)c1cc2c(cc1)cccc2
D-1687 16 Tr -6.8503904 -4.85613 -4.85613 -4.752551
D-1691
O(CC(OC(=O)C1CC1)CNC(C)C)c1ccccc1CC=C
Alprenolol ester Tr -4.1507826 -4.762452 -4.762452 -4.949512
O(CC(OC(=O)C1CC1)CNC(C)C)c1ccc(cc1)CCOCC1CC1
D-1692Betaxolol ester Tr -4.1300812 -4.569616 -4.569616 -4.855836
O1[C@@H]2[C@]34CCN([C@H](Cc5c3c1c(O)cc5)[C@]4(O)CCC2=O)CC=C
D-1699 Naloxone Tr -4.5717716 -4.934876 -4.934876 -4.437928
D-1700
O(CC(OC(=O)C1CC1)CNC(C)C)c1ccccc1OCC=C
Oxprenolol ester Tr -4.1920457 -4.620816 -4.620816 -4.599796
s1nc(N2CCOCC2)c(OC[C@@H](OC(=O)C2CC2)CNC(C)(C)C)n1
D-1702Timolol ester Tr -4.2808533 -4.811754 -4.811754 -4.644597
Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(N(CC1)C)C
D-1704 CNV 97101 Tr -4.6607714 -4.164401 -4.164401 -4.428552
Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(N(CC1)CC)C
D-1705 CNV 97102 Tr -4.7723451 -4.886831 -4.886831 -5.250359
Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(N(CC1)CCC)C
D-1706 CNV 97103 Tr -4.819078 -4.984641 -4.984641 -5.062846
Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(N(CC1)CCCC)C
D-1707 CNV 97104 Tr -4.8584924 -4.711957 -4.711957 -4.744896
@H]2O[C@@]3(OO[C@]24[C@@H](CC[C@H]([C@@H]4CC3)C)[C@@H](C)C1=O)C
D-1708 Artemisinin Tr -4.5190401 -4.709706 -4.709706 -4.780837
S(=O)(=O)(Nc1ncccc1)c1ccc(N\N=C\2/C=C(C(O)=O)C(=O)C=C/2)cc1
D-1709Sulfasalazine Tr -6.5171175 -4.702822 -4.702822 -4.866182
D-1711O(CC)c1cc(NC(OCCN2CCCC2)=O)ccc1
V Tr -4.5500002 -4.279868 -4.279868 -4.483048
D-1712O(CCC)c1cc(NC(OCCN2CCCC2)=O)ccc1
VIII Tr -4.5700002 -4.274622 -4.274622 -4.521699
D-1713O(CCCC)c1cc(NC(OCCN2CCCC2)=O)ccc1
XI Tr -4.5900002 -4.317559 -4.317559 -4.573414
D-1714
O(CCCCC)c1cc(NC(OCCN2CCCC2)=O)ccc1
XIV Tr -4.77 -4.340019 -4.340019 -4.628232
DB75D-1716
[2,5-bis(4-amidinophenyl)furan]
o1c(ccc1-c1ccc(cc1)C(N)=N)-c1ccc(cc1)C(N)=N
Tr -6.4201083 -4.436944 -4.436944 -4.648761
O1c2c(OC1)cc1c(-c3c(cc(OC)c(OC)c3OC)C[C@@](O)(C)[C@H](C1)C)c2OC
D-1721 Gomisin A Tr -4.5693183 -6.822927 -6.822927 -7.13556
D-1722 Cumarin O1c2c(C=CC1=O)cccc2 Tr -4.0350132 -4.692625 -4.692625 -4.705451
D-1723 Epinephrine
Oc1cc(ccc1O)C(O)CNC Tr -6.0188646 -5.061948 -5.061948 -5.055525
Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CCN(CC1)C)CCF
D-1724 Fleroxacin Tr -4.8099742 -4.972882 -4.972882 -4.938061
1cc2c(cc1)[C@H](C(C)C)[C@](OC(=O)COC)(CC2)CCN(CCCc1[nH]c2c(n1)cccc2)C
D-1725 Mibefradil Tr -4.98 -4.99541 -4.99541 -4.749755
/C(=N\OC)/C(=O)N[C@H]1[C@H]2SCC(CSC3=NC(=O)C(=O)NN3C)=C(N2C1=O)C(O)=O
D-1727 Ceftriaxone Tr -6.604713 -5.047535 -5.047535 -4.810712
S1[C@@H]2N([C@H](C(O)=O)C1(C)C)C(=O)[C@@H]2NC(=O)Cc1ccccc1
D-1728 Penicillin G Tr -5.8697934 -6.633041 -6.633041 -6.715833
Br\C=C\C1=CN([C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)C(=O)NC1=O
D-1732 BVaraU Tr -5.3989701 -5.501755 -5.501755 -5.350574
D-1734 Glutamine
OC(=O)[C@@H](N)CCC(=O)N Tr -6.0702906 -5.554751 -5.554751 -5.533594
D-1736
Fc1ccc(cc1)C(=O)Nc1cc2c([nH]cc2C2CCN(CC2)C)cc1
LY334370 Tr -5.3211966 -5.986991 -5.986991 -5.841451
@](O)(C(=O)COC4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C
Dexamethasone-?-D-glucoside
D-1738 Tr -6.3982739 -5.196363 -5.196363 -5.137353
CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1CO
D-1740 Lactulose Tr -6.5364394 -5.878967 -5.878967 -6.451983
D-1745 Alfentanil Tr -3.8 -4.330431 -4.330431 -4.306414
D-1746 PNU
[nH]1c2cc(ccc2nc1-c1ncccc1)C(N)=N
200603 Tr -6.4579659 -4.841993 -4.841993 -4.730308
D-1748 L-alanine OC(=O)[C@@H](N)C Tr -5.4201083 -5.887462 -5.887462 -6.058375
D-1751
s1cc(nc1\N=C(\N)/N)CSCCN\C(=N\C)\NC#N
Tiotidine Tr -5.6587887 -4.47543 -4.47543 -4.372012
D-1753Glycylsarcosine
OC(=O)CN(C(=O)CN)C Tr -4.9000001 -5.559257 -5.559257 -5.672131
D-1755 Valaciclovir Tr -5.6791363 -6.254652 -6.254652 -6.477428
2cc1C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC1CCN(CC1)CC1CCOCC1)C
D-1758 MEN15596 Tr -5.2912149 -5.789873 -5.789873 -6.153159
O1CC2=C(C=C3N(Cc4c3nc3c(c4)c(N(O)O)ccc3)C2=O)[C@@](O)(CC)C1=O
D-1760
9-Nitrocamptothecin (9-NC) Tr -5.1985431 -5.867532 -5.867532 -5.685166
D-1761 O(CC(O)CNC(C)C)c1ccc(NC=O)cc1
H 95/71 Tr -5.4279842 -6.388996 -6.388996 -5.925942
D-1762O(CC(O)CNC(C)C)c1ccc(NC(=O)CC)cc1
H 244/45 Tr -5.2198415 -4.88448 -4.88448 -5.246827
1[C@H]2N([C@@H](C(O)=O)C1(C)C)C(=O)[C@H]2NC(=O)c1c(noc1C)-c1ccccc1
D-1765 Oxacillin Tr -4.8797116 -4.708938 -4.708938 -4.724881
H](O)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2[C@@H](CCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1Cc1c2c([nH]c1)cccc2
D-1771
Cyclo(-PFwKTF-) (1) Tr -6.2209244 -4.642778 -4.642778 -4.543141
](CCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c3c([nH]c2)cccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1[C@H](O)C
D-1773
Cyclo(-PFwKTMeF-) (3) Tr -6.3005152 -6.530436 -6.530436 -6.377833
C@@H](CCCCN)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2[C@@H](CCC2)C(=O)N[C@H]1Cc1ccccc1
D-1774
Cyclo(-PFMewKTF-) (4) Tr -6.3989701 -6.535557 -6.535557 -6.357592
H](O)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2[C@@H](CCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H]1Cc1c2c([nH]c1)cc
D-1775
Cyclo(-PFMewMeKTF-) (6) Tr -6.7423639 -4.776919 -4.776919 -4.516344
D-1776Ac-D-phe-NH2
O=C(N[C@@H](Cc1ccccc1)C(=O)N)CTr -5.10009 -6.499413 -6.499413 -6.447586
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N)C
D-1777Ac-D-phe2-NH2 Tr -5.6994848 -6.511117 -6.511117 -6.424468
C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N([C@@H](Cc1ccccc1)C(=O)N)C)C
Ac-D-phe2-(NMe-D-phe)-NH2
D-1779 Tr -5.3484769 -5.232106 -5.232106 -5.120138
@@H](Cc1ccccc1)C(=O)N([C@H](Cc1ccccc1)C(=O)N([C@@H](Cc1ccccc1)C(=O)N)C)C)C
c-D-phe-(NMe-D-phe)2-NH2
D-1780 {[14C]-Acf(N-Mef)2NH2Tr} -4.9229274 -4.270696 -4.270696 -4.337253
@@H](Cc1ccccc1)C(=O)N([C@H](Cc1ccccc1)C(=O)N([C@@H](Cc1ccccc1)C(=O)N)C)C)C)C
D-1781
Ac-(NMe-D-phe)3-NH2 Tr -4.6937804 -5.519472 -5.519472 -5.278968
@H](Cc1ccccc1)C(=O)N([C@H](Cc1ccccc1)C(=O)N([C@@H](Cc1ccccc1)C(=O)NC)C)C)C)C
D-1782
Ac-(NMe-D-phe)3-NHMe Tr -4.4948897 -6.552779 -6.552779 -6.466212
O)(=O)(N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(CC1)C(N)=N)C
D-1785BMS 189664 Tr -6.5611248 -5.496621 -5.496621 -5.186052
O(CC)C(=O)NC(=N)c1cc2[nH]c(nc2cc1)Cc1[nH]c2c(n1)cccc2
D-1788 PNU200969 Tr -6.152451 -6.439656 -6.439656 -6.676852
D-1791PNU-93936A
Fc1cc(N2CC(OC2=O)CNC(=O)C)cc(F)c1-c1ccncc1
Tr -4.29 -4.478281 -4.478281 -4.492473
Fc1cc(N2C[C@@H](OC2=O)CNC(=O)C)ccc1N1CCOCC1
D-1792 PNU-100766 Tr -4.6788902 -6.234168 -6.234168 -6.309366
S=C(NC[C@@H]1OC(=O)N(C1)c1cc(F)c(N2CCCS(=O)CC2)cc1)C
D-1796 PNU-184435 Tr -5.3386211 -5.493461 -5.493461 -5.403154
S=C(NC[C@@H]1OC(=O)N(C1)c1cc(F)c(N2CCN(CC2)C=O)cc1)CC
D-1797 PNU-184249 Tr -4.4579659 -4.641445 -4.641445 -4.669729
S=C(NC[C@@H]1OC(=O)N(C1)c1cc(F)c(N2CCN(CC2)C(=O)CO)cc1)C1CC1
D-1802 PNU-184148 Tr -4.4308991 -4.490693 -4.490693 -4.460014
S=C(NC[C@@H]1OC(=O)N(C1)c1cc(F)c(N2CCN(CC2)C(=O)CO)cc1)CC
D-1803 PNU-184147 Tr -4.7423639 -4.866742 -4.866742 -4.77668
Fc1cc(N2C[C@@H](OC2=O)CNC(=O)C)ccc1-c1ccc(nc1)C#N
D-1805 PNU-184421 Tr -4.3783755 -4.58368 -4.58368 -4.91467
S=C(NC[C@@H]1OC(=O)N(C1)c1cc(F)c(N2CCCS(=O)(=O)CC2)cc1)C
D-1809 PNU-184470 Tr -4.6391363 -4.48651 -4.48651 -4.751377
s1c(nnc1CC\C(=N/O)\C)-c1ccc(N2C[C@@H](OC2=O)CNC(=O)C)cc1F
D-1812 PNU-179962 Tr -5.250906 -4.587399 -4.587399 -4.542978
S=C(NC[C@@H]1OC(=O)N(C1)c1cc(F)c(cc1)C1CCS(=O)(=O)CC1)N
D-1814 PNU-179399 Tr -5.8880281 -4.955869 -4.955869 -4.525789
cc1Cl)[C@]1(CCN(C1)C(=O)c1cc(OC)c(OC)c(OC)c1)CCN1CCC(CC1)(C(=O)N)c1ccccc1
NK1NK2D-1818
analogue 105 (MDL 105,212) Tr -5.4105153 -5.166212 -5.166212 -5.042004
l)[C@]1(CCN(C1)C(=O)c1cc(OC)c(OC)c(OC)c1)CCN1CCC(CC1)(C(=O)N1CCOCC1)c1ccccc1
NK1NK2
D-1820 analogue 212 (15d) Tr -5.0814137 -5.280293 -5.280293 -4.926392
D-1821
Fc1c(cccc1F)C(C(=O)NC)c1cc2n(C(C)C)c(nc2cc1)N
366094 Tr -5 -5.361807 -5.361807 -5.450181
(=O)[C@H]1N(CCC1)C(=O)[C@@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(C)C)C(C)C)C(F)(F)F
EID-1822
analogue 101 (MDL 101,146) Tr -5.098455 -4.941584 -4.941584 -5.261236
S(=O)(=O)(n1c2cc(ccc2nc1N)C(C(=O)N)c1cc(F)ccc1F)NC(C)C
D-1823 354400 Tr -4.5388007 -5.045976 -5.045976 -4.9366
O)C(NC(=O)[C@H]1N(CCC1)C(=O)[C@@H](NC(=O)N1CCOCC1)C(C)C)C(C)C)C(F)(F)F
EID-1824
analogue 102 (MDL 102,111) Tr -4.5178499 -4.893817 -4.893817 -4.995668
D-1826
Fc1ccccc1C(C(=O)NC)c1cc2n(C3CCCC3)c(nc2cc1)N
368177 Tr -4.9074507 -5.017736 -5.017736 -5.19101
D-1827
Thiamins1c[n+](Cc2cnc(nc2N)C)c(C)c1CCO
(Vitamin B1) Tr -5.2685814 -5.135068 -5.135068 -5.141227
D-18286MAQH
SCC(=O)NCCCCCC(=O)Nc1c2ncccc2ccc1
(W2) Tr -4.8496218 -4.940197 -4.940197 -4.989452
O1c2c(OC1)c(OC)cc(C(OC)=O)c2-c1c2OCOc2c(OC)cc1CO
D-1839 Bicyclol Tr -4.7979398 -4.943219 -4.943219 -4.854215
C1=CN([C@H]2O[C@@H](COC(=O)C(N)Cc3ccccc3)[C@H](O)C2)C(=O)NC1=O
5'-L-phenylalanyl-floxuridine
D-1842 Tr -5.3891382 -4.560125 -4.560125 -4.425119
FC1=CN([C@H]2O[C@@H](COC(=O)C(N)C(CC)C)[C@H](O)C2)C(=O)NC1=O
D-1844
5'-L-isoleucyl-floxuridine Tr -5.5908804 -5.409667 -5.409667 -5.539907
[C@H]2O[C@@H](COC(=O)C(NC(=O)C(N)C(C)C)Cc3ccccc3)[C@H](O)C2)C(=O)NC1=O
5'-L-valyl-L-phenylalanyl-floxuridine
D-1845 Tr -6.080461 -5.738004 -5.738004 -5.688196
=CN([C@H]2O[C@@H](COC(=O)CNC(=O)C(N)CC(C)C)[C@H](O)C2)C(=O)NC1=O
5'-L-leucyl-L-glycyl-floxuridine
D-1846 Tr -5.4206805 -5.609354 -5.609354 -5.377035
D-1851 Tanshinol
Oc1cc(ccc1O)CC(O)C(O)=O
(TSL) Tr -5.9118199 -5.803849 -5.803849 -5.774561
Oc1c(\C=C\c2cc(O)c(O)cc2)c(ccc1O)\C=C\C(OC(Cc1cc(O)c(O)cc1)C(O)=O)=O
D-1853
Salvianolic acid A (SAA) Tr -7.2277412 -6.014743 -6.014742 -6.081779
Oc1c(CC(O)=O)c(ccc1O)\C=C\C(OC(Cc1cc(O)c(O)cc1)C(O)=O)=O
D-1855
Salvianolic acid D (SAD) Tr -7.1795707 -4.832217 -4.832217 -4.778363
2c(C(C(O)=O)C1c1cc(O)c(O)cc1)c(ccc2O)\C=C\C(OC(Cc1cc(O)c(O)cc1)C(O)=O)=O
D-1857
Lithospermic acid (LSA) Tr -7.0891552 -6.894623 -6.894623 -6.794483
CCCCC)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c3c([nH]c2)cccc3)C(=O)N[C@@H](Cc2ccccc2)C(=O)N)c(c1)C
D-1869 14 Tr -6.2223768 -7.829081 -7.829081 -6.883579
C=C(\C)/C)C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@
D-1873 Epimedin A Tr -6.4910722 -6.583045 -6.583045 -7.064358
3O[C@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)=C1c1ccc(OC)cc1)c(O)cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H
D-1874 Epimedin B Tr -6.5595455 -6.632302 -6.632302 -6.906539
(O)[C@H](O)[C@@H]3O)=C1c1ccc(OC)cc1)c(O)cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2C\C=C(\C)/C
D-1876 Icariin Tr -6.2292061 -6.588204 -6.588204 -6.406719
C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)=C1c1ccc(OC)cc1)c(O)cc(O)c2C\C=C(\C)/C
D-1877 Baohuoside I Tr -5.8378239 -6.553932 -6.553932 -6.365069
D-1878Umbelliferone
O1c2cc(O)ccc2C=CC1=O Tr -4.5710139 -6.302739 -6.302739 -6.17792
O1c2cc(OC)c(cc2C=CC1=O)[C@@H](OC(=O)\C(=C/C)\C)[C@H](O)C(O)(C)C
D-1882 Angelol-A Tr -4.8123703 -5.682438 -5.682438 -5.739951
O1c2cc(OC)c(cc2C=CC1=O)[C@H](O)[C@H](OC(=O)\C(=C/C)\C)C(O)(C)C
D-1883 Angelol-B Tr -4.8499289 -4.277125 -4.277125 -4.415255
8-Hydroxy-pentadeca-(9E,13Z)-dien-11-yn-2-one
D-1884 OC(\C=C\C#C\C=C/C)CCCCCC(=O)C (2) Tr -4.3099017 -6.462053 -6.462053 -6.137032
Pentadeca-(8Z,13Z)dien-11-yn-2-one
D-1885 O=C(CCCCC\C=C/CC#C\C=C/C)C
(5) Tr -5 -4.416351 -4.416351 -4.770738
Tetradec-(8Z)-ene-11,13-diyn-2-one
D-1886 O=C(CCCCC\C=C/CC#CC#C)C
(6) Tr -4.492425 -4.388577 -4.388577 -4.751303
2E)-N-Isobutylundeca-2-ene-8,10-diynamide
D-1888 O=C(NCC(C)C)\C=C\CCCCC#CC#C
(2) mw=231Tr -3.8599999 -3.652168 -3.652168 -3.796024
O=C(NO)\C=C\c1cc2nc(n(c2cc1)CCN1CCCC1)CCc1ccccc1
D-1892 SB639 Tr -5.5207167 -4.701967 -4.701967 -4.966948
(=O)(=O)(N(Cc1cc(-n2cccc2)ccc1)C1Cc2cc(ccc2N(C1)Cc1n(cnc1)C)C#N)c1ncccc1
D-1899 PB-26 Tr -5.6391363 -6.463498 -6.463498 -6.533002
S(=O)(=O)(N(Cc1ncccc1)C1Cc2cc(ccc2N(C1)Cc1n(cnc1)C)C#N)c1ncccc1
D-1900 PB-27 Tr -5.7979398 -5.38623 -5.38623 -5.623923
O)(=O)(N(CC1CCN(CC1)C(OCC)=O)C1Cc2cc(ccc2N(C1)Cc1n(cnc1)C)C#N)c1ncccc1
D-1906 PB-104 Tr -5.5875134 -4.997275 -4.997275 -5.197767
c(cc1C(=O)NC1(CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)cccc2
D-1907 MEN14268 Tr -5.0478787 -4.905131 -4.905131 -5.403068
N(CC1)CCCNC(=O)[C@H](NC(=O)C1(NC(=O)c2ccc(cc2)-c2ccccc2)CCCC1)Cc1ccccc1
D-1909 MEN14732 Tr -4.7399998 -5.019568 -5.019568 -4.794708
2c(cc1C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)cccc2
D-1910 MEN14745 Tr -5.2209244 -5.474354 -5.474354 -5.661376
1C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCN(CC1)CC1CCOCC1)cccc2
D-1914 MEN15353 Tr -5.0700002 -5.096236 -5.096236 -5.358822
C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCC1CCN(CC1)CC1CCOCC1)cccc2
D-1915 MEN15366 Tr -5.4094677 -5.202118 -5.202118 -5.328343
CC)ccc2cc1C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC1CCN(CC1)CC1CCOCC1
D-1917 MEN15716 Tr -4.997839 -5.084506 -5.084506 -5.273241
D-1918 - OC(=O)c1ccncc1 Tr -5.1900001 -4.629741 -4.629741 -4.839413
D-1919 - n1cc(N)ccc1 Tr -4.5380535 -4.901347 -4.901347 -5.266011
D-1920 - O=C(N)c1ccncc1 Tr -4.2782722 -4.979646 -4.979646 -5.24708
D-1921 - Clc1ccncc1 Tr -4.220202 -3.880036 -3.880036 -4.181174
D-1924 - OCc1ccncc1 Tr -4.0902224 -5.240047 -5.240047 -5.313246
D-1925 - n1ccc(cc1)-c1ccccc1 Tr -4.0680037 -4.024277 -4.024277 -4.198366
D-1926 - n1ccc(N)cc1 Tr -4.0202255 -3.923631 -3.923631 -4.444579
D-1928 - n1ccc(cc1)CC Tr -3.9723473 -4.276876 -4.276876 -4.438037
D-1929 - n1ccccc1 Tr -3.9703081 -4.24509 -4.24509 -4.048079
D-1930 - n1ccc(cc1)C Tr -3.9612868 -5.15357 -5.15357 -5.593469
D-1932 - n1cc(ccc1)-c1ccccc1 Tr -3.8880284 -3.718345 -3.718345 -3.834875
Clc1ccc(cc1)C(OC1CC2N([C@@H](C1)CC2)C)c1ccccc1
D-1934 4'-Cl BZT Tr -4.9114642 -4.488789 -4.488789 -4.679038
Clc1cc(ccc1)C(OC1CC2N([C@@H](C1)CC2)C)c1ccc(Cl)cc1
D-19353',4''-diCl BZT Tr -5.5975828 -4.182196 -4.182196 -4.107769
D-1939 O1c2c(ccc(OC)c2)C(=O)C=C1c1ccccc1
7-MF Tr -4.6479459 -3.806553 -3.806553 -4.132793
D-1941
O1c2c(C(=O)C=C1c1ccccc1)c(OC)cc(OC)c2
5,7-DMF Tr -4.6313224 -4.967989 -4.967989 -5.153438
D-1942
O1c2c(C(=O)C=C1c1ccc(OC)cc1)c(OC)cc(OC)c2
5,7,4'-TMF Tr -4.5595455 -4.806226 -4.806226 -5.119592
D-1944O1c2c(ccc(O)c2)C(=O)C=C1c1ccc(O)cc1
7,4'-DHF Tr -5.2123351 -4.241038 -4.241038 -4.443313
D-1945
Chrysin
O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(O)c2
(5,7-DHF) Tr -5.0105972 -4.212625 -4.212625 -4.408057
D-1946
Apigenin
O1c2c(C(=O)C=C1c1ccc(O)cc1)c(O)cc(O)c2
(5,7,4'-THF) Tr -4.9821801 -4.701916 -4.701916 -4.691572
S(=O)(=O)(N(Cc1ccccc1)CCN(Cc1n(cnc1)C)c1ccc(cc1)C#N)c1ncn(c1)C
D-1947 12d Tr -5.9593034 -4.719767 -4.719767 -4.672026
S(=O)(=O)(N(CC1CCCCC1)CCN(Cc1n(cnc1)C)c1ccc(cc1)C#N)c1ncn(c1)C
D-1950 12q Tr -5.8219547 -5.060266 -5.060266 -4.937549
@H](NC(=O)[C@@H](NC(=O)c1nc2c(cc1)cccc2)CC(=O)N)Cc1ccccc1)CN1CC2C(C[C@H]1C(=O)NC(C)(C)C)CCCC2)=O
D-1954
Biotin-Saquinavir Tr -6.4094677 -4.968303 -4.968303 -4.892165
O=C1N(CC(=O)N(c2c1cc(NCc1ccc(cc1)C(N)=N)cc2)C)CCC(O)=O
D-1958 G6191 Tr -6.4579659 -4.061044 -4.061044 -4.430524
O(Cc1ccc(cc1)C(N)=N)c1cc2c(N(C)C(=O)CN(CCC(OCC)=O)C2=O)cc1
D-1961 G6262 Tr -6.3682656 -4.520819 -4.520819 -4.603533
O=C1N(CC(=O)N(c2c1cc(NCc1ccc(cc1)C(N)=N)cc2)C)CCC(OCC)=O
D-1962 G6264 Tr -6.8519359 -6.093406 -6.093406 -5.745386
O(C(OC(=O)NCC1(CCCCC1)CC(O)=O)C)C(=O)C(C)C
D-1968 XP13512 Tr -4.5093193 -6.372491 -6.372491 -6.585795
O1CC2=C(C=C3N(c4c(nc5c(c4)cccc5)C3)C2=O)[C@](O)(CC)C1=O
D-1969
20(S)-camptothecin (CPT) Tr -4.3318486 -5.062552 -5.062552 -5.210995
S(=O)(=O)(n1c2cc(ccc2nc1N)C(C(=O)N)c1cc(F)ccc1)NC(=O)N(C)C
D-1970 353462 Tr -4.1700001 -4.878901 -4.8789 -4.55582
D-1971
Fc1c(cccc1F)C(C(=O)N)c1cc2n(C(C)C)c(nc2cc1)N
366853 Tr -5.1874509 -5.034003 -5.034003 -5.599215
N-(2-methylbutyl)dodeca-2,4-diene-8,10-diynamide
D-1978O=C(NCC(CC)C)\C=C\C=C/CCC#CC#CC (8) Tr
mw= 257 -4.1224694 -5.179325 -5.179325 -5.094393
N-(2-methylbutyl)dodeca-2-ene-8,10-diynamide
D-1979O=C(NCC(CC)C)\C=C\CCCCC#CC#CC (9) mwTr = 259 -4.2295737 -4.971683 -4.971683 -5.004646
Clc1ccc(cc1)C[N+]12C(Cc3c(C1)c(OC)c(OC)cc3)c1c(CC2)cc2OCOc2c1.[Cl-]
D-1987 CPU-86017 Tr -6.2314224 -4.164392 -4.164392 -3.982321
D-1990 Harmol Oc1cc2[nH]c3c(c2cc1)ccnc3C Tr -5.302259 -5.534524 -5.534524 -5.635844
ccc(cc1)C)(OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2=O)C=C1)(=O)NC(C(OC)=O)C
D-1999CF 1525 (p-Me) Tr -5.8474512 -5.695153 -5.695153 -5.8066
cc(OP(OC[C@H]2O[C@@H](N3C=C(C)C(=O)NC3=O)C=C2)(=O)NC(C(OC)=O)C)cc1
D-2000CF 1523 (p-Cl) Tr -5.7328787 -5.860651 -5.860651 -5.848122
cc(OP(OC[C@H]2O[C@@H](N3C=C(C)C(=O)NC3=O)C=C2)(=O)NC(C(OC)=O)C)cc1
D-2001CF 1517 (p-Br) Tr -5.6954093 -5.809018 -5.809017 -5.831064
c(OP(OC[C@H]2O[C@@H](N3C=C(C)C(=O)NC3=O)C=C2)(=O)NC(C(OC)=O)C)cc1
D-2002CF 1572 (p-I) Tr -5.1300001 -5.703801 -5.703801 -5.738631
@@](O)(C)[C@@H](O[C@@H]2O[C@@H](C[C@H](N(C)C)[C@H]2O)C)[C@@H](C)[C@@H](O[C@H]2O[C@H](C)[C@@H](O
D-2004Roxithromycin Tr -5.7397189 -5.625792 -5.625792 -5.621729
Amino-1-methyl-6-phenylimidazo-[4,5-b]pyridine
D-2005 n1c2ncc(cc2n(C)c1N)-c1ccccc1
(PhIP)
Tr -4.8205118 -5.229627 -5.229627 -5.169551
S(=O)(=O)(NC(=O)C(c1cc2OCOc2cc1)c1c2c(n(c1)C)cc(cc2)C#N)c1ccc(cc1OC)C
D-2008 8 Tr -5.1011863 -4.619145 -4.619145 -4.628108
S(=O)(=O)(NC(=O)C(c1cc2OCOc2cc1)c1c2c(n(c1)C)cc(F)cc2)c1ccc(cc1OC)C
D-2010 10 Tr -4.6994848 -4.999643 -4.999643 -4.735891
(=O)(=O)(NC(=O)C(c1cc2OCOc2cc1)c1c2c(n(c1)C)cc(cc2)C(=O)C)c1ccc(cc1OC)C
D-2011 11 Tr -5.8519359 -5.239206 -5.239206 -4.955337
S(=O)(=O)(NC(=O)C(c1cc2OCOc2cc1)c1c2c(n(c1)C)cc(cc2)COC)c1ccc(cc1OC)C
D-2012 12 Tr -5.3005152 -4.973189 -4.973189 -4.790241
S(=O)(=O)(NC(=O)C(c1cc2OCOc2cc1)c1c2c(n(c1)C)cc(cc2)CO)c1ccc(cc1)C
D-2014 14 Tr -5.7697759 -5.271473 -5.271472 -4.89571
=O)(=O)(NC(=O)C(c1cc2OCOc2cc1)c1c2c(n(c1)CCOC)cc(cc2)COC)c1ccc(cc1OC)C
D-2015 15 Tr -5.7979398 -5.175274 -5.175274 -5.019534
S(=O)(=O)(NC(=O)C(c1cc2OCOc2cc1)c1c2c(n(c1)CCOC)cc(F)cc2)c1ccc(cc1OC)C
D-2016 16 Tr -5.720623 -4.227353 -4.227353 -3.907428
N(CC1)CCCNC(=O)[C@H](NC(=O)C1(NC(=O)c2n(c3c(c2)cccc3)C)CCCC1)Cc1ccccc1
D-2023 14c Tr -4.9723473 -5.319784 -5.319784 -4.94808
(cc1C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCC(O)CC1)cccc2
D-2027 21c Tr -5.8519359 -5.331326 -5.331326 -5.38712
O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCC(=O)N1CCC(N3CCOCC3)CC1)cccc2
D-2028 25a Tr -5.7697759 -5.192764 -5.192764 -5.118352
=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(=O)N1CCN(CC1)C1CCOCC1)cccc2
D-2031 25f Tr -5.8880281 -5.219391 -5.219391 -5.503077
1C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC1CCN(CC1)CC1CCOCC1)C(F)(F)F
D-2034 48d Tr -5.1919103 -5.00827 -5.00827 -5.566285
ccc2cc1C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC1CCN(CC1)CC1CCOCC1
D-2036 48e Tr -5.9593034 -5.081288 -5.081288 -5.137382
[C@@H](O)C[C@]2(C2C(=C1)[C@]1(O)CC[C@H]([C@@](O)([C@H](OCC)CCC(O)(C)C)C)[C@]1(CC2)C)C
D-2038
20E 22-ethyl ether (5) Tr -4.8600001 -4.94581 -4.94581 -4.631474
C@@H](O)C[C@]2(C2C(=C1)[C@]1(O)CC[C@H]([C@@](O)([C@H](OCC=C)CCC(O)(C)C)C)[C@]1(CC2)C)C
D-2039
20E 22-allyl ether (7) Tr -4.6900001 -4.827861 -4.827861 -4.724703
)[C@@H](O)C[C@]2(C2C(=C1)[C@]1(O)CC[C@H]([C@@](O)([C@H](O)CCC(OC)(C)C)C)[C@]1(CC2)C)C
D-2040
20E 25-methyl ether (10) Tr -4.7600002 -5.092658 -5.092658 -4.672168
O)[C@@H](O)C[C@]2(C2C(=C1)[C@]1(O)CC[C@H]([C@@](O)([C@H](OC)CCC(C)C)C)[C@]1(CC2)C)C
D-2043
PoA 22-methyl ether (18) Tr -4.5799999 -5.034472 -5.034472 -4.747504
O)[C@@H](O)C[C@]2(C2C(=C1)[C@]1(O)CC[C@H]([C@@](O)([C@H](O)CCC(O)(C)C)C)[C@]1(CC2)C)C
D-2045
20-Hydroxyecdysone (25) Tr -4.79 -5.146166 -5.146166 -4.974713
H](O)[C@H](O)C[C@@]13O)C)[C@@H](O)C[C@]1(C)[C@H](CC[C@]12O)[C@@](O)([C@H](O)CCC(C)C)C
D-2047
Muristerone A (28) Tr -4.9000001 -5.46914 -5.46914 -5.247781
(E)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl
O(C)c1cc(ccc1OC)\C=C\CCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC
D-2050 linoleate (1)Tr -4.8498521 -5.236626 -5.236626 -5.224126
(E)-4-(3,4-dimethoxyphenyl)but-3-en-1-yl
O(C)c1cc(ccc1OC)\C=C\CCOC(=O)CCCCCCC\C=C/CCCCCCCC
D-2051 oleate (2) Tr -5.0101638 -4.973779 -4.973779 -4.495835
D-2053CompoundO(C)c1cc(ccc1OC)\C=C\CCO
D Tr -4.8428431 -4.53292 -4.53292 -4.517185
D-2060
O=C1N2C(=Nc3c1cccc3)c1[nH]c3c(c1CC2)cccc3
Rutaecarpine (RCP) Tr -5.0582528 -6.169149 -6.169149 -6.455592
D-2061
O=C1N2C(N(c3c1cccc3)C)c1[nH]c3c(c1CC2)cccc3
Evodiamine (EDM) Tr -4.632256 -5.003642 -5.003642 -4.9733
D-2064
s1cc(nc1NC(=O)\C(\C(OC(C)C)=O)=C\1/SCS/1)C
YH439 Tr -4.5100002 -4.211961 -4.211961 -4.180893
D-2066 Choline OCC[N+](C)(C)C Tr -4.9521427 -4.692648 -4.692648 -5.093109
D-2067
O1[C@@H](C(=O)CC\C=C\C\C=C\C)[C@H]1C(=O)N
Cerulenin Tr -5.4224062 -4.995814 -4.995814 -4.704248
]3O[C@@H](CO)[C@H](O)C(O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]3O[C@H]3O[C@@H](CO)[
D-2070Rebaudioside A Tr -6.9593034 -5.435584 -5.435584 -5.503991
OC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C)CO
D-2073
D-Phe-D-Ala-D-Ser-OH Tr -6.2819986 -6.63563 -6.63563 -6.790664
imethoxy-5,6,5',6'-dimethylene
O1c2c(OC1)c(OC)cc(C(OC)=O)c2-c1c2OCOc2c(OC)cc1C(OC)=O
D-2081 dioxybiphenyl-2,2'-dicarboxylate
Tr (DDB)
-4.1687455 -5.054383 -5.054383 -5.163096
D-2082Carbendazim
O(C(=O)Nc1[nH]c2c(n1)cccc2)C Tr -4.1011863 -6.056396 -6.056396 -6.441891
Clc1cc(ccc1Cl)C(=O)N[C@H](CCC(O)=O)C(=O)N(CCCCC)CCCOC
D-2083Dexloxiglumide Tr -5.140131 -4.389995 -4.389995 -4.696416
(Nc1cc2c(cc1)C1(OC2=O)c2c(Oc3c1ccc(O)c3)cc(O)cc2)NCCCC[C@@H](N)C(OC)=O
D-2086Lys-FITC-OCH3 Tr -5.8313413 -6.360275 -6.360275 -6.58612
O1[C@H]2[C@H](C3C4N(CC3)CCCCC4[C@H]2CC)[C@H](C)C1=O
D-2087 Neostenine Tr -4.9198675 -5.53808 -5.53808 -5.576943
O1c2c(C[C@@H](OC(=O)\C=C(\C)/C)C1(C)C)cc1C=CC(Oc1c2)=O
D-2090
Decursinol angelate (DA) Tr -4.9204097 -7.081834 -7.081834 -7.189913
D-2091
Imidacloprid
Clc1ncc(cc1)CN1CCN=C1NN(O)O
(IMI) Tr -4.6677732 -4.57808 -4.57808 -4.56495
D-2095
O(C)c1cc(ccc1OC)CC1N(CCc2c1cc(OC)c(OC)c2)C
Laudanosine (LAU) Tr -4.5497985 -4.985001 -4.985001 -5.281502
2cc3C(N(CCc3cc2OC)C)Cc2cc(Oc3ccc(CC4N(CCc5c4c1c1OCOc1c5)C)cc3)c(OC)cc2
D-2096
Cepharanthine (CEP) Tr -4.1877432 -6.355938 -6.355938 -5.972821
@@H]1CC[C@H]2[C@@H](C[C@H]3N(CCc4c5c([nH]c34)cccc5)C2)[C@H]1C(OC)=O
D-2102
Corynanthine (COR) Tr -4.7298937 -5.185737 -5.185737 -5.351874
NC(=O)CNC(=O)CNC(=O)C(NC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2)C)C(=O)NC(C(=O)N)C
Ac-Trp-Ala-Gly-Gly-Asp-Ala-NH2
D-2107 Tr -7.4981046 -4.907551 -4.907551 -4.693547
O=C(N)C[C@H](NC(=O)CNC(=O)C)C(=O)N[C@H](C(=O)N)C
D-2108
Ac-Gly-Asn-Ala-NH2 Tr -6.5900002 -6.370257 -6.370257 -6.612676
O=C(N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N)C)CNC(=O)C
D-2110
Ac-Gly-Lys-Ala-NH2 Tr -7.0100002 -6.318777 -6.318777 -6.413171
C(C)C(=O)NCC(=O)NCC(=O)NC(CC(O)=O)C(=O)NC(C)C(=O)NC1Cc1c2c([nH]c1)cccc2
cyclo[Trp-Ala-Gly-Gly-Asp-Ala]
D-2111 Tr -7.0307584 -5.220976 -5.220976 -4.965833
2[C@@H]3[C@@H]4C(=CC1)CN1[C@H]([C@@]5([C@H]3N(c3c5cccc3)C(=O)C2)CC1)C4
D-2114Strychnine (Str) Tr -4.5086198 -7.361293 -7.361293 -7.1917
@H]3[C@H]4C(=CC1)CN1[C@@H]([C@]5([C@@H]3N(c3cc(OC)c(OC)cc35)C(=O)C2)CC1)C4
D-2115Brucine (Bru) Tr -4.7786422 -6.941014 -6.941014 -7.001969
3[C@H]4C(=CC1)C[N+]1([O-])[C@@H]([C@]5([C@@H]3N(c3cc(OC)c(OC)cc35)C(=O)C2)CC1)C4
D-2118
Brucine N-oxide (B-N) Tr -5.46 -5.12584 -5.12584 -4.985554
2[C@@H]3[C@@H]4C(=CC1)CN1C[C@H](O)C5([C@@H]3N(c3c5cccc3)C(=O)C2)C1C4
D-2119
Pseudostrychnine (Psd) Tr -4.600163 -5.148524 -5.148524 -5.125084
nH]c(Cc3[nH]c(\C=C/4\NC(=O)C(C)=C\4C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C)\C(C)=C1C=C
D-2126 Bilirubin Tr -6.1314831 -4.760205 -4.760205 -4.692699
)c([nH]c1Cc1[nH]c(\C=C/2\NC(=O)C(C=C)=C\2C)c(C)c1CCC(=O)NCCS(O)(=O)=O)\C=C/1\NC(=O)C(C)=C\1C=C
D-2127Bilirubin ditaurate Tr -6.0594678 -4.686311 -4.686311 -4.454804
N\C(=C/c3[nH]c(\C=C/4\NC(=O)C(C)=C\4C=C)c(C)c3CCC(O)=O)\C(CCC(O)=O)=C2C)\C(C)=C1C=C
D-2128 Biliverdin Tr -5.6290045 -5.022098 -5.022098 -4.874488
Clc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(cc1)C=1C(=O)N(N=CC=1OC)C)CO
D-2134 16 Tr -5.6010299 -5.681975 -5.681975 -5.789301
H]2C[C@@H]3[C@@H](C2)C(=O)N[C@]2([C@H](\C=C/CCCCN(C)C3=O)C2)C(=O)NS(=O)(=O)C2CC2)c1)C(C)C
D-2139 32b Tr -4.8880281 -5.098657 -5.098657 -4.726819
@H]2C[C@@H]3[C@@H](C2)C(=O)N[C@]2([C@H](\C=C/CCCCN(C)C3=O)C2)C(=O)NS(=O)(=O)C2CC2)c1)C(C)C
D-2140
TMC435350 (32c) Tr -5.0778604 -5.108526 -5.108526 -5.897763
C@@H](C3)C(=O)N[C@]3([C@H](\C=C/CCCCN(C)C4=O)C3)C(=O)NS(=O)(=O)C3CC3)c2ccc1OC)-c1scc(n1)C(C)C
D-2141 32f Tr -5.238286 -5.295633 -5.295633 -5.102838
C@H]3[C@@H](C[C@H](Oc4cc(nc5c4ccc(OC)c5C)-n4nc(cc4)C(C)C)C3)C(=O)N(CCCC\C=C/[C@@H]1C2)C)C1CC1
D-2142 32g Tr -4.8219547 -5.175335 -5.175335 -5.017238
@H]3[C@@H](C[C@H](Oc4cc(nc5c4ccc(OC)c5C)-c4nc(ccc4)C(C)C)C3)C(=O)N(CCCC\C=C/[C@@H]1C2)C)C1CC1
D-2143 32h Tr -4.9204097 -5.180931 -5.180931 -5.017139
O1c2c(c(OC)c(OC)c(OC)c2OC)C(=O)C=C1c1ccc(OC)cc1
D-2146Tangeretin (1) Tr -4.5315666 -5.031939 -5.031939 -5.060103
D-2147O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(O)c2OC
Wogonin (2) Tr -4.632256 -5.369407 -5.369407 -5.168692
D-2148
O1c2c(C(=O)C=C1c1ccc(OC)cc1)c(O)cc(O)c2
Acacetin (4) Tr -4.8423324 -5.102866 -5.102866 -4.938194
D-2149
O1c2c(C(=O)C=C1c1cc(O)c(O)cc1)c(O)cc(O)c2
Luteolin (6) Tr -5.0500002 -5.377389 -5.377389 -5.175375
D-2151
O1c2c(c(O)c(O)c(O)c2)C(=O)C=C1c1ccc(O)cc1
Scutellarein (8) Tr -5.2399998 -5.263109 -5.263109 -5.244873
@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H](O)C1Oc1cc(O)c2c(OC(=CC2=O)c2cc(O)c(OC)cc2)c1
D-2152 DXG (9) Tr -6.1599998 -6.646196 -6.646196 -6.778688
c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)C(=O)C=C1c1ccc(O)cc1
D-2153Isovitexin (10) Tr -6.2003298 -4.666333 -4.666333 -4.757967
O)C=C1c1cc(O)c(O)cc1)c(O)cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2
D-2154 Luteoloside (11) Tr -6.3682656 -4.140316 -4.140316 -4.577975
(O)c(O[C@@H]3O[C@H](C(O)=O)[C@@H](O)[C@H](O)[C@H]3O)c2)C(=O)C=C1c1ccccc1
D-2155Baicalin (12) (BG) Tr -6.7697759 -4.953189 -4.953189 -5.059594
)C=C1c1cc(O)c(OC)cc1)c(O)cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2
D-2156 DG (13) Tr -6.9204097 -6.493469 -6.493469 -6.441667
D-2157Galangin
O1c2c(C(=O)C(O)=C1c1ccccc1)c(O)cc(O)c2
(14) Tr -5.1111913 -6.558521 -6.558521 -6.669573
D-2159
O1c2c(C(=O)C(O)=C1c1ccc(O)cc1)c(O)cc(O)c2
Kaempferol (16) Tr -4.9899998 -5.471377 -5.471377 -5.116266
D-2160
O1c2c(C(=O)C(O)=C1c1cc(O)c(OC)cc1)c(O)cc(O)c2
Tamarixetin (17) Tr -5.0013065 -5.177957 -5.177957 -5.005465
D-2162Myricetin
O1c2c(C(=O)C(O)=C1c1cc(O)c(O)c(O)c1)c(O)cc(O)c2
(19) Tr -5.77 -6.112195 -6.112195 -6.162651
D-2163
O1c2c(C(=O)C(O)=C1c1ccc(O)cc1O)c(O)cc(O)c2
Morin (20) Tr -6.2088041 -5.220773 -5.220773 -5.19251
O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)=C1c1cc(O)c(O)cc1)c(O)cc(O)c2
D-2164Quercitrin (21) Tr -6.0999999 -6.504451 -6.504451 -6.142317
C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C1c1cc(O)c(O)cc1)c(O)cc(O)c2
D-2165Isoquercitrin (22) Tr -6.27 -6.796761 -6.796761 -6.388745
@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(OC)c(O)cc1
D-2166 IRR (23) Tr -6.5388007 -5.53495 -5.53495 -5.506129
D-2168
O1c2c(C(=O)CC1c1cc(O)c(O)cc1)c(O)cc(O)c2
Eriodictyol (28) Tr -5.2800002 -5.667564 -5.667564 -5.673346
D-2170Formononetin
O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(OC)cc1
(30) Tr -4.5293546 -4.735637 -4.735637 -4.802616
D-2171Daidzein
O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(O)cc1
(32) Tr -4.6788902 -7.029208 -7.029208 -6.501595
@H](CO)[C@@H](O)[C@H](O)[C@@H](O)C1c1c2OC=C(C(=O)c2ccc1O)c1ccc(O)cc1
D-2173 Puerarin (34) Tr -6.3989701 -4.744911 -4.744911 -4.726927
D-2174
Isoliquiritigenin
Oc1cc(O)ccc1C(=O)\C=C\c1ccc(O)cc1
(35) Tr -4.8378239 -6.642303 -6.642303 -6.494849
O1c2c(C[C@@H](O)[C@H]1c1cc(O)c(O)cc1)c(O)cc(O)c2
D-2175
(-)-Epicatechin (36) Tr -6.4311924 -5.962764 -5.962764 -6.402743
Clc1ccc(cc1)C[C@H](C(=O)N1CCN(CC1)c1ccc(cc1[C@@H](N)C(C)C)C)C
D-2176 7d Tr -5.3000002 -5.137252 -5.137252 -4.8823
c1cc(F)c(cc1)C[C@H](C(=O)N1CCN(CC1)c1ccc(cc1[C@@H](NCCNC)C(C)C)C)C
D-2178 9 Tr -5.52 -5.106688 -5.106688 -4.978165
1cc(Cl)ccc1C[C@H](C(=O)N1CCN(CC1)c1c(cccc1F)[C@@H](NC(=O)CNC)C(C)C)C
D-2181 10c Tr -5.6999998 -5.21195 -5.21195 -5.269646
cc(cc1)C[C@H](C(=O)N1CCN(CC1)c1c(cccc1F)[C@@H](NC(=O)CCN(C)C)C(C)C)C
D-2182 10d Tr -5 -6.258893 -6.258893 -6.396326
1ccc(cc1)C[C@H](C(=O)N1CCN(CC1)c1ccc(cc1[C@@H](NC(=O)CCN)C(C)C)C)C
D-2185 11b Tr -5.5214391 -5.046546 -5.046546 -5.033433
1ccc(cc1)C[C@H](C(=O)N1CCN(CC1)c1ccc(cc1[C@@H](NC(=O)CCNC)C(C)C)C)C
D-2186 11c Tr -4.9204097 -5.058517 -5.058517 -4.991881
(F)c(cc1)C[C@H](C(=O)N1CCN(CC1)c1ccc(cc1[C@@H](NC(=O)CCN(C)C)C(C)C)C)C
D-2188 11e Tr -4.4308991 -5.477519 -5.477519 -5.411529
[C@@H](NC(=O)C(N)C)C(C)C)c(N2CCN(CC2)C(=O)[C@@H](Cc2ccc(Cl)cc2OC)C)cc1
D-2190 12c Tr -5.5214391 -4.950762 -4.950762 -4.904431
[C@@H](NC(=O)CCN(C)C)C(C)C)c(N2CCN(CC2)C(=O)[C@@H](Cc2ccc(Cl)cc2)C)cc1
D-2191 12d Tr -5.0478787 -4.972866 -4.972866 -4.797524
3-[5-(4-hydroxyphenyl)-1,3-oxazol-2-yl]phenol
D-2194 o1c(cnc1-c1cc(O)ccc1)-c1ccc(O)cc1
(18) Tr -5.1011863 -5.025896 -5.025896 -5.022823
ophenyl)-1-(2-(pyridin-4-yl)ethyl)-1H-pyrazole-5-carboxamide
D-2197Clc1ccc(NC(=O)c2n(ncc2)CCc2ccncc2)cc1
Tr (11) -5.1590075 -4.978235 -4.978235 -5.537996
D-2199 O=C(Nc1ccc(cc1)CC)c1n(ncc1)CCc1ccncc1
19 Tr -5.0116143 -5.405649 -5.405649 -5.556572
D-2200
FC(F)(F)Oc1ccc(NC(=O)c2n(ncc2)CCc2ccncc2)cc1
20 Tr -5.1515226 -4.851217 -4.851217 -4.844589
omethoxy)phenyl)-1-(2-(pyridin-4-yl)ethyl)-1H-pyrazole-5-carboxamide
D-2201
ClC(F)(F)Oc1ccc(NC(=O)c2n(ncc2)CCc2ccncc2)cc1
Tr -5.3275695
(22) -4.870285 -4.870285 -4.930914
ylphenyl)-1-(2-(pyridin-4-yl)ethyl)-1H-pyrazole-5-carboxamide
D-2202
O=C(Nc1ccc(cc1)C(C)(C)C)c1n(ncc1)CCc1ccncc1
Tr (23)-5.1295056 -5.25191 -5.25191 -5.151924
D-2203
O=C(Nc1ccc(cc1)C(C)C)c1n(ncc1)CCc1ccncc1
24 Tr -5.0886235 -4.852559 -4.852559 -5.055872
1CCOC12C[C@H](C(=O)NO)[C@H](NC(=O)c1ccc(OCc3cc(nc4c3cccc4)C)cc1)C2
D-2205 1 Tr -5.7423639 -4.653745 -4.653745 -4.97243
CCC[C@]12C[C@H](C(=O)NO)[C@H](NC(=O)c1ccc(OCc3cc(nc4c3cccc4)C)cc1)C2
D-2206 18 (5R,S) Tr -5.6319547 -4.89985 -4.89985 -5.232857
ethylamino)-N-(3-(trifluoromethyl)phenyl)isothiazole-3-carboxamide
D-2207
s1nc(C(=O)Nc2cc(ccc2)C(F)(F)F)c(NCc2ccncc2)c1
Tr -5.158072
(3) -4.973252 -4.973252 -5.034426
D-2208
s1nc(C(=O)Nc2cc(OC(F)(F)F)ccc2)c(NCc2ccncc2)c1
9 Tr -5.1003633 -5.1678 -5.1678 -5.106864
lphenyl)-4-(pyridin-4-ylmethylamino)isothiazole-3-carboxamide
D-2209
s1nc(C(=O)Nc2cc(ccc2)C(C)(C)C)c(NCc2ccncc2)c1
Tr (11)-5.2516832 -4.983222 -4.983222 -4.960049
D-2210Brc1cc(NC(=O)c2nscc2NCc2ccncc2)ccc1
14 Tr -5.2606096 -4.836358 -4.836358 -5.206599
D-2211
s1nc(C(=O)Nc2cc(C(F)(F)F)c(cc2)C)c(NCc2ccncc2)c1
22 Tr -5.2295737 -4.776173 -4.776173 -5.112649
ethylamino)-N-(3-(trifluoromethyl)phenyl)isothiazole-3-carboxamide
s1nc(C(=O)Nc2cc(ccc2)C(F)(F)F)c(NCc2c3c(ncc2)cccc3)c1
D-2213 Tr -5.5700002
(30) -4.971162 -4.971162 -5.412553
2c(N(c3c1cccc3)CC1CCN(CC1)CCCNC=1N(C)C(=O)N(C)C(=O)C=1)cc(cc2)C(O)=O
D-2215 6 Tr -5.8989701 -4.800811 -4.800811 -5.14257
c(N(c3c1cccc3)CC1CCN(CC1)CCCN(C)C=1N(C)C(=O)N(C)C(=O)C=1)cc(cc2)C(O)=O
D-2216 6b Tr -5.7209244 -4.754105 -4.754105 -4.786647
c2c(N(c3c1cccc3)CCCN1CCCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1)cc(cc2)C(O)=O
D-2218 22 Tr -4.8289509 -5.569525 -5.569525 -5.83883
1c2c(N(c3c1cccc3)CCCN1CCCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1)cccc2C(O)=O
D-2220 24 Tr -5.8005152 -4.742453 -4.742453 -4.927949
1c2c(N(c3c1cccc3)CCN1CCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1)cc(cc2)C(O)=O
D-2221 25 Tr -5.3099999 -5.245926 -5.245926 -5.109181
c2c(N(c3c1cccc3)CCCCN1CCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1)cc(cc2)C(O)=O
D-2222 26 Tr -4.6900001 -5.268874 -5.268874 -5.293104
2c(N(c3c1cccc3)CCCN1CCCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1)cc(cc2)CC(O)=O
D-2224 28 Tr -5.2600002 -5.295821 -5.295821 -5.283154
c(N(c3c1cccc3)CCCN1CCCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1)cc(cc2)CCC(O)=O
D-2226 30 Tr -5.1100001 -5.282462 -5.282462 -5.229714
N(c3c1cccc3)CCCN1CCCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1)cc(cc2)C(C(O)=O)(C)C
D-2228 32 Tr -5 -5.109978 -5.109978 -4.929023
c(N(c3c1cccc3)CCCN1CCCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1)cc(OCC(O)=O)cc2
D-2230 34 Tr -5.8005152 -5.34107 -5.34107 -5.343549
(N(c3c1cccc3)CCCN1CCCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1)cc(cc2)\C=C\C(O)=O
D-2231 35 Tr -4.6493707 -5.236313 -5.236313 -5.127555
2c(N(c3c1cccc3)CCCN1CCC(=CC1)C=1N(C)C(=O)N(C)C(=O)C=1)cc(cc2)CC(O)=O
D-2232 36 Tr -4.8289509 -5.201494 -5.201494 -5.204028
c(cc1C(C)(C)C)C[C@H](NC(=O)[C@@H](N(C(=O)[C@@H](N)Cc1ccccc1)C)C(C)C)C
D-2236 17d Tr -4.9186072 -5.179114 -5.179114 -5.172567
)c(cc3[C@]13[C@H]1N(CC=C[C@]1(C2)CC)CC3)[C@@]1(c2[nH]c3c(c2CCN2C[C@@](O)(C[C@H](C1)C2)CC)cccc3)C(OC)=O)
D-2237 KAR-2 Tr -4.8616409 -6.04343 -6.04343 -6.248683
](C(O)=O)(C)[C@H](O)CC[C@@]23C)(C)[C@]2(C[C@@H]([C@@H]3[C@H](C2=C1)[C@@H](C)[C@@H](CC3)C)C)C
11-keto-beta-boswellic
D-2238 acid (KBA) Tr -5.8000002 -5.433862 -5.433862 -5.316112
n1c2c(CCCC2)c(NCCCCCCCNc2c3CCCCc3nc3c2cccc3)c2c1cccc2
D-2248
Bis(7)-tacrine (B7T) Tr -5.4412465 -4.774296 -4.774296 -4.663562
D-2254Oc1c2c(C(=O)C(C2)(C)C)c(C)c(CCO)c1C
1 Tr -4.7597256 -5.350842 -5.350842 -4.926298
CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCc1c(C)c(O)c2c(C(=O)C(C2)(C)C)c1C
D-2255 3 Tr -6.0107207 -4.801173 -4.801173 -4.932466
O)[C@@H](O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(O)c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
D-2261
Quercetin 3,4'-diglucoside Tr -7.0478787 -4.417328 -4.417328 -4.377817
D-2266
O(Cc1ccccc1)C(=O)CC[C@H](N)C(=O)NC(C(O)=O)C
D-Glu(OBzl)-Ala Tr -5.6912522 -4.144302 -4.144302 -4.209898
D-2267
O(Cc1ccccc1)C[C@H](N)C(=O)NC(C(O)=O)C
D-Ser(Bzl)-Ala Tr -5.9906998 -5.255895 -5.255895 -5.263806
@H]3CC[C@H]([C@@H](CCC(=O)NCC(=O)[O-])C)[C@@]13C)[C@H](O)C[C@@H]1C[C@H](O)CC[C@@]12C
D-2269Glycocholate Tr -5.7141905 -6.28859 -6.28859 -7.058112
)(N[C@@H](Cc1cc(F)c(cc1)[C@H]1S(=O)([O-])=NC(=O)C1)c1[nH]c2c(n1)cccc2)c1ccccc1
D-2271 F-(S)-IZD Tr -6.5214391 -5.609444 -5.609444 -5.804037
H](O)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N2[C@@H](CCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1Cc1c2c([nH]c1)cc
D-2274
Cyclo(-PFMewKTMeF-) (7) Tr -6.5700002 -6.276825 -6.276825 -6.360822
D-2276 OC1(CCCCC1CN(C)C)c1cc(O)ccc1
M1 Tr -4.7799463 -5.546397 -5.546397 -5.647166
O1c2c(C[C@@H](O)[C@H]1c1cc(O)c(O)c(O)c1)c(O)cc(O)c2
D-2279
Epigallocatechin (EGC) Tr -6.8284068 -4.373511 -4.373511 -4.35801
O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1ccccc1C(O)=O
D-2283 Fluorescein Tr -4.77 -5.089688 -5.089688 -5.0785
o1c(ccc1-c1ccc(cc1)/C(=N/OCC)/N)-c1ccc(cc1)/C(=N/OCC)/N
D-2286 DB377 (4) Tr -5.2295737 -4.695003 -4.695003 -4.770569
S1(=O)(=O)N=C(Nc2c1cccc2)C=1C(=O)N(n2c(ccc2)C=1O)CCC(C)C
D-2291NS5B inhibitor 2 Tr -4.9593034 -4.265832 -4.265832 -4.259617
@]12[C@@H]1O[C@H]3C=C(C)C(=O)[C@H](O)[C@@]3(CO)[C@@]2(C[C@@H]1O)C
D-2293
Deoxynivalenol (DON) Tr -5.3005152 -5.568657 -5.568657 -5.265135
D-2298 Putrescine NCCCCN Tr -4.5179658 -7.131325 -7.131325 -7.037321
NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)Cc1ccccc1)C(O)=O)C
D-2301Met-enkephalin Tr -7.3800001 -7.213703 -7.213703 -7.346773
=O)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C)Cc1ccccc1)C(O)=O)C
D-2305
[D-Ala2]Met-enkephalin Tr -7.02 -7.220246 -7.220246 -7.471422
C(=O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C)Cc1ccccc1)C
D-2307Metkephamid Tr -7.3099999 -6.857418 -6.857418 -6.94053
D-2308
Oxazolidin-2-one
O1C(CN(c2ccc(cc2)C(=O)C)C1=O)CNC(=O)C
(OXa) Tr -4.5900002 -4.795241 -4.795241 -4.779337
D-2309 O1C(CN(c2ccc(cc2)C(=O)C)C1=O)CO
OXb Tr -4.1799998 -4.731602 -4.731602 -4.73725
D-2310 O1C(CN(c2ccc(cc2)C(=O)C)C1=O)CN
OXc Tr -4.8499999 -4.768209 -4.768209 -4.573191
D-2311
O1C(CN(c2ccc(cc2)C(=O)C)C1=O)COCOCCC
OXd Tr -3.95 -4.078042 -4.078042 -4.176197
D-2312 OC(NC(=O)C)CNc1ccc(cc1)C(=O)C
OXe Tr -5.2199998 -5.199844 -5.199844 -5.19173
D-2313
S1(=O)N(C)C(CN1c1ccc(cc1)C(=O)C)CNC(=O)C
OXf Tr -5.1199999 -4.967688 -4.967688 -4.964277
D-2314O=C1NC(CN1c1ccc(cc1)C(O)C)CNC(=O)C
OXh Tr -5.6999998 -5.266768 -5.266768 -5.316183
D-2315
S(=O)(=O)(N1CC(OC1=O)CNC(=O)C)c1ccc(cc1)C
OXo Tr -4.7199998 -4.192178 -4.192178 -4.348795
D-2317 O1CC2N(c3cc(ccc3CC2)C(=O)C)C1=O
OXn Tr -4.0100002 -4.242689 -4.242689 -4.187971
CCCCN)C(=O)N[C@H](C(=O)N)C)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)Cc1c2c([nH]c1)cccc2)C
Ac-Trp-Ala-Gly-Gly-Lys-Ala-NH2
D-2318 Tr -7.3099999 -7.196568 -7.196568 -7.256011
O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1N1C=CC(O)=NC1=O
D-2320Cytarabine (1) Tr -6.0999999 -6.180684 -6.180684 -5.572009
@H](COC(=O)[C@@H](N)C(C)C)[C@@H](O)[C@H](O)[C@@H]1N1C=CC(O)=NC1=O
D-2321
5'-L-valyl-cytarabine (2) Tr -5.23 -5.995484 -5.995484 -5.966003
O=Cc1n(Cc2ccc(cc2)-c2ccccc2-c2[nH]nnn2)c(nc1CC)CCC
D-2326 DMP 581 Tr -5.3800001 -5.436163 -5.436163 -5.527041
S(=O)(=O)(NC(=O)CCCC)c1ccccc1-c1cc(F)c(cc1)Cn1c(C(O)=O)c(nc1CCC)CC
D-2334 XM970 Tr -5.1999998 -5.31962 -5.31962 -5.327672
D-2335
O(C)c1ccc(cc1)CC(NCC(O)c1cc(NC=O)c(O)cc1)C
Formoterol Tr -5.6300001 -5.500817 -5.500817 -5.554332
S(=O)(=O)(n1c2cc(ccc2nc1N)\C(=N\O)\c1ccccc1)C(C)C
D-2336
Enviroxime (LY122772) Tr -3.8699999 -4.382365 -4.382365 -4.189016
S(=O)(=O)(n1c2cc(ccc2nc1N)\C(=C\C(=O)N)\c1ccccc1)C(C)C
D-2337 E02 Tr -4.3600001 -4.632334 -4.632334 -4.44083
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1ccc(F)cc1)C(C)C
D-2338 E03 Tr -4.3299999 -4.471755 -4.471755 -4.392149
D-2339 E04 Tr -4.1399999 -4.51772 -4.51772 -4.378652
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NC)/c1cc(F)ccc1F)C(C)C
D-2341 E06 Tr -4.2600002 -4.174536 -4.174536 -4.111618
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NC)/c1cccc(F)c1F)C(C)C
D-2343 E08 Tr -4.21 -4.330828 -4.330828 -4.218029
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NC)/c1cc(F)ccc1)CCC
D-2344 E09 Tr -4.1900001 -4.250321 -4.250321 -4.004606
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cccc(F)c1F)C(C)C
D-2346 E11 Tr -4.23 -5.221753 -5.221753 -5.131092
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NC)/c1ccc(F)c(F)c1F)C(C)C
D-2347 E12 Tr -4.1399999 -4.249671 -4.249671 -4.184841
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cc(F)c(OC)cc1)C(C)C
D-2348 E13 Tr -4.48 -4.529757 -4.529757 -4.427784
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cc(F)cc(F)c1)C(C)C
D-2349 E14 Tr -4.2399998 -4.237884 -4.237884 -4.284209
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1c(F)c(F)c(F)c(F)c1F)C(C)C
D-2350 E15 Tr -4.1999998 -4.251684 -4.251684 -4.405557
D-2351 E16 Tr -4.54 -4.452239 -4.452239 -4.365036
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cc(F)c(F)c(F)c1)C(C)C
D-2352 E17 Tr -4.3299999 -4.26847 -4.26847 -4.25042
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cc(F)c(F)cc1)C(C)C
D-2353 E18 Tr -4.3600001 -4.385221 -4.385221 -4.377312
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NCC)/c1cccc(F)c1F)C(C)C
D-2355 E20 Tr -4.0700002 -4.156278 -4.156278 -4.112462
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NC)/c1cc(F)ccc1)NC(=O)N(C)C
D-2356 E21 Tr -4.0599999 -4.716636 -4.716636 -4.01273
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cc(F)ccc1)NC(=O)N(C)C
D-2357 E22 Tr -4.1700001 -4.775386 -4.775386 -4.321949
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NC)/c1cc(F)ccc1)NC(=O)N1CCOCC1
D-2358 E23 Tr -4.3899999 -4.812125 -4.812125 -4.57975
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NC)/c1cc(F)ccc1)NC(=O)N1CCCC1
D-2359 E24 Tr -4.0999999 -4.717707 -4.717707 -4.252631
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cc(F)ccc1)NC(=O)N1CCOCC1
D-2360 E25 Tr -4.7399998 -4.858968 -4.858968 -4.503403
Fc1ccccc1\C(=C/C(=O)NC)\c1cc2n(C3CCCC3)c(nc2cc1)N
D-2363 E28 Tr -5.1500001 -4.928855 -4.928855 -5.077897
@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1Oc1cc(O)c2c(O[C@@H](CC2=O)c2ccc(O)cc2)c1
D-2364 Naringin Tr -6.8200002 -6.830273 -6.830273 -6.397887
D-2365
Clc1cc2NC(N3CCNCC3)=C3C(=Nc2cc1)C=CC=C3
N-desmethylclozapine Tr -4.6799998 -4.70634 -4.70634 -4.528973
D-2367 Propofol Oc1c(cccc1C(C)C)C(C)C Tr -4.77 -4.629806 -4.629806 -4.817092
D-2368Sulfanilamide
S(=O)(=O)(N)c1ccc(N)cc1Tr -5.2600002 -4.826662 -4.826662 -5.213284
D-2375
s1cnnc1NS(=O)(=O)c1ccc(NC(=O)CCCCCCCCC)cc1
13 Tr -5.46 -5.004919 -5.004919 -5.374891
D-2376
s1cnnc1NS(=O)(=O)c1ccc(cc1)CCCCCCCCCCCC
14 Tr -5.3200002 -4.55477 -4.55477 -4.901645
(C(C)(C)C)C(=O)N1C[C@H]2[C@H](CCC2)C1C(=O)N[C@H](C(=O)C(=O)NC1CC1)CCC)C1CCCCC1)c1nccnc1
D-2381 VX-950 Tr -5.3200002 -5.251655 -5.251655 -5.560182
c2)c(O[C@@H]2CC3N(C2)C(=O)[C@@H](NC(OC2CCCC2)=O)CCCCC\C=C/[C@H]2C[C@]2(NC3=O)C(O)=O)c1
D-2382 BILN-2061 Tr -5.6599998 -5.669359 -5.669359 -5.527184
S(=O)(=O)(N)c1ccccc1-c1cnc(nc1)NC(=O)c1n(nc(c1)C(F)(F)F)-c1cc(ccc1)C(N)=N
D-2383 2c Tr -7 -6.488616 -6.488616 -6.523241
S(=O)(=O)(N)c1ccccc1-c1cc(F)c(NC(=O)c2n(nc(c2)C)-c2cc(ccc2)CN)cc1
D-2386 4b Tr -6 -5.419149 -5.419149 -5.366515
S(=O)(=O)(C)c1ccccc1-c1ccc(NC(=O)c2n(nc(c2)C)-c2cc(ccc2)CN)cc1
D-2387 4c Tr -5.9000001 -5.29165 -5.29165 -4.831593
S(=O)(=O)(N)c1ccccc1-c1cc(F)c(NC(=O)c2n(nc(c2)C(F)(F)F)-c2cc(ccc2)CN)cc1
D-2389 4f Tr -6 -5.422894 -5.422894 -5.703639
S(=O)(=O)(C)c1ccccc1-c1ccc(NC(=O)c2n(nc(c2)C(F)(F)F)-c2cc(ccc2)CN)cc1
D-2390 4g Tr -5.5 -5.347052 -5.347052 -5.412003
S(=O)(=O)(C)c1ccccc1-c1cc(F)c(NC(=O)c2n(nc(c2)C(F)(F)F)-c2cc(ccc2)CN)cc1
D-2391 4h Tr -5.3000002 -5.133616 -5.133616 -5.352787
)(F)F)c(NC(OC[C@H]2N=C(c3c(N(CC(=O)NC\C=C\C(OC)=O)C2=O)cccc3)c2ccccc2)=O)cc1
D-2394 4c Tr -5.4200001 -5.236586 -5.236586 -5.502378
D-2395 1-naphtholOc1c2c(ccc1)cccc2 Tr -4.4899998 -4.367918 -4.367918 -4.228285
O=C(N[C@H]([C@@H](O)[C@@H](O)CC(C)C)CC1CCCCC1)CCCCCc1ccccc1
D-2401 V Tr -5.1500001 -5.027875 -5.027875 -5.004783
OC(=O)CC(CC1CCN(CC1)C(=O)CCc1nc2NCCCc2cc1)c1cc2c(nc1)cccc2
D-2405 a Tr -5.8899999 -5.742465 -5.742465 -5.739372
OC(=O)CC(CC1CCN(CC1)C(=O)CCc1nc2NCCCc2cc1)C1Cc2c(NC1)cccc2
D-2406 b Tr -5.5999999 -5.899641 -5.899641 -6.008153
OC(=O)CC(C1CCN(CC1)C(=O)CCCc1nc2NCCCc2cc1)C1Cc2c(NC1)cccc2
D-2407 C Tr -5.2199998 -5.941154 -5.941154 -6.015466
O=C1N(CC[C@H]1CCCc1nc2NCCCc2cc1)[C@@H](CC(O)=O)c1cc2c(nc1)cccc2
D-2408 I-II Tr -5.6900001 -5.662572 -5.662572 -5.536978
FC1=CN([C@H]2O[C@@H](COC(=O)C(N)C(C)C)[C@H](O)C2)C(=O)NC1=O
D-24095'-L-Val-FUdR Tr -5.29 -5.615421 -5.615421 -5.604999
1=CN([C@H]2O[C@@H](COC(=O)[C@@H](N)C(C)C)[C@H](O)C2)C(=O)NC1=O
D-24125'-L-Leu-FUdR Tr -6.0100002 -5.60026 -5.60026 -5.339571
D-2416Methylparaben
Oc1ccc(cc1)C(OC)=O Tr -4.46 -4.337872 -4.337872 -4.439976
D-2417Propylparaben
Oc1ccc(cc1)C(OCCC)=O Tr -4.3899999 -4.395103 -4.395103 -4.45814
D-2418Butylparaben
Oc1ccc(cc1)C(OCCCC)=OTr -4.4899998 -4.425102 -4.425102 -4.50188
D-2420Octylparaben
Oc1ccc(cc1)C(OCCCCCCCC)=O Tr -4.8800001 -4.328196 -4.328196 -4.667725
O1C(CC)=C(C)C(=O)C(Cc2c(O)c(C(=O)C)c(O)c(C\C=C(\C)/C)c2O)=C1O
D-2421 Arzanol Tr -4.71 -5.323851 -5.323851 -5.550119
D-2424
Clc1cc2nc(sc2nc1)COc1ccc(F)c(C(=O)N)c1F
2 Tr -4.3099999 -4.276831 -4.276831 -4.323671
D-2427 2n1ccn(c1)Cc1cc(ccc1)C#NTr -4.1700001 -4.394988 -4.394988 -4.221742
D-2430 n61c2c(n(c1)Cc1ccccc1)cccc2
Tr -4.1500001 -4.375107 -4.375107 -4.03977
D-2431 n1c2c(n(c1)Cc1cc(ccc1)C#N)cccc2
8 Tr -4.1799998 -4.318039 -4.318039 -4.182917
D-2432 OC(=O)c1ccc(cc1)Cn1c2c(nc1)cccc2
11 Tr -5.5 -4.902301 -4.902301 -4.686656
D-2435S(=O)(=O)(N)c1ccc(cc1)Cn1c2c(nc1)cccc2
15 Tr -4.6300001 -4.748067 -4.748067 -4.750326
D-2437 18
OC(=O)c1ccc(cc1)Cn1nccc1Tr -5.4400001 -4.945194 -4.945194 -5.100345
D-2438 OC(=O)Cc1ccc(cc1)Cn1nccc1
19 Tr -5.54 -4.900106 -4.900106 -4.881425
D-2443 26
OC(=O)c1cc(ccc1)Cc1ncccn1 Tr -5.21 -4.906844 -4.906844 -5.089888
D-2445 28
O=C(N)c1cc(ccc1)Cn1ccnc1Tr -5.1599998 -4.90871 -4.90871 -5.003019
D-2446 O=C(N)c1cc(ccc1)Cn1c2c(nc1)cccc2
29 Tr -4.5999999 -4.891845 -4.891845 -4.78972
D-2449 n1c2c(n(c1)Cc1cc(ccc1)CN)cccc2
32 Tr -4.5599999 -4.890693 -4.890693 -4.605266
D-2457 n1c2c(n(c1)Cc1cc(N)ccc1)cccc2
40 Tr -4.2399998 -4.841785 -4.841785 -4.515038
D-2458
S(=O)(=O)(Nc1cc(ccc1)Cn1c2c(nc1)cccc2)C
41 Tr -4.6300001 -4.855362 -4.855362 -4.775258
N[C@H](Cc1ccccc1)C(=O)N([C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N)C)C
D-2467 4 Tr -5.0900002 -5.594249 -5.594249 -5.482925
N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NC)C
D-2468 6 Tr -5.3800001 -5.532996 -5.532996 -5.215534
D-2469
Pyrilamine
O(C)c1ccc(cc1)CN(CCN(C)C)c1ncccc1
Maleate Tr -4.6599998 -4.568236 -4.568236 -4.518892
D-2470 OrgClc1nc(N2CCNCC2)ccc1C(F)(F)F
12962 Tr -4.5999999 -4.36198 -4.36198 -4.39212
Clc1cc2[C@@H]3[C@@H](c4c(Oc2cc1)cccc4)CN(C3)C
D-2472 Org 5222 Tr -4.73 -4.50379 -4.50379 -4.704787
O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)CC(C1)(C)C
D-2473 Org 33062 Tr -4.6999998 -4.54581 -4.54581 -4.556941
OC1C(CC(=O)N(CCCCN2CCN(CC2)c2ncccn2)C1=O)(C)C
D-2474 Org 25907 Tr -4.8899999 -4.852585 -4.852585 -4.919334
D-2475
FC(F)(F)c1cc(ncc1)N1CCN(CC1)CCCCN1CCCC1=O
Org 13011 Tr -4.7399998 -4.424589 -4.424589 -4.695827
D-2476
Clc1ccc(cc1)C1c2c(C=3N(C1)CCN=3)cccc2
Org 34037 Tr -4.7199998 -4.70997 -4.70997 -4.479976
Fc1ccc(cc1)C(c1ccc(F)cc1)=C1CCN(CC1)CCCC(=O)N1CCCC1
D-2477 Org 23366 Tr -5.0599999 -4.441407 -4.441407 -4.502707
D-2479 Org
o1nc(c2c1cccc2)-c1ccccc1C(N)CC=C
34167 Tr -4.8699999 -4.39812 -4.39812 -4.344499
(O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)\C=C\O[C@]1(C)C3=O)/C)=C1NC2(N=C14)CC
D-2481 Rifabutin Tr -5.02 -5.015418 -5.015418 -5.0696
C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2c(C[C@H]1O)cccc2)C(C)C
D-2483 21d Tr -5.8000002 -5.910287 -5.910287 -5.860747
H]1NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC
D-2484 2 Tr -5.8499999 -6.071377 -6.071377 -5.989033
O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H]1c2c(C[C@H]1O)cccc2)C(C)C
D-2485 21e Tr -5.54 -6.085348 -6.085348 -5.616358
C@H]3[C@@H]4[C@@H]([C@@H](c5c3cc3OCOc3c5)c3cc(OC)c(O)c(OC)c3)C(OC4)=O)C(O)C2O)CO1
D-2489 Teniposide Tr -6.0500002 -6.010004 -6.010004 -6.285618
o1c2c(cc1-c1nc(ccn1)-c1[nH]c3c(c1)C(=O)NCC13CCCNC1)cccc2
D-2499 22 Tr -5.8200002 -5.472033 -5.472033 -5.412604
O(CCCOC)c1ncc(cc1)-c1nc(ccn1)-c1[nH]c2c(c1)C(=O)NCC12CCCNC1
D-2502 25 Tr -5.3800001 -5.716949 -5.716949 -5.780186
n1nnn(Cc2ccccc2)c1C(N1CCCN(CC1)C1CCC1)c1ccc(cc1)Cn1ncnc1
D-2507 5m Tr -6.3000002 -5.627953 -5.627953 -5.092424
1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C1N(C)C(=O)N(C)C(=O)C1)cc(cc2)CC(O)=O
D-2509 1 Tr -4.9099998 -5.535123 -5.535123 -5.704065
1Cc2c(N(c3cc(ccc13)C(O)=O)CCCN1CCN(CC1)C1N(C)C(=O)N(C)C(=O)C1)cccc2
D-2510 13 Tr -5.1199999 -5.468465 -5.468465 -5.534567
Cc2c(N(c3cc(ccc13)CC(O)=O)CCCN1CCCN(CC1)C1N(C)C(=O)N(C)C(=O)C1)cccc2
D-2513 13d Tr -5.8000002 -5.44673 -5.44673 -5.485481
c2c(N(c3cc(ccc13)C(C(O)=O)C)CCCN1CCCN(CC1)C1N(C)C(=O)N(C)C(=O)C1)cccc2
D-2514 13e Tr -5.7199998 -5.534515 -5.534515 -5.525745
1Cc2c(N(c3cc(ccc13)C(O)=O)CCCN1CCCN(CC1)C1N(C)C(=O)N(C)C(=O)C1)cccc2
D-2516 13g Tr -5.5 -5.063381 -5.063381 -4.929642
=C1N(C)C(=O)N(C)C(N2CCCN(CC2)CCCN2c3cc(ccc3CCc3c2cccc3)CC(O)=O)C1
D-2518 13i Tr -5.5900002 -5.419748 -5.419748 -5.297157
1N(C)C(=O)N(C)C(N2CCCN(CC2)CCCN2c3cc(ccc3CCc3c2cccc3)C(C(O)=O)(C)C)C1
D-2519 13j Tr -5.2450004 -4.359926 -4.359926 -4.406292
Cc2c(cccc2)/C(/c2cc(ccc12)CC(O)=O)=C/CCN1CCN(CC1)C1N(C)C(=O)N(C)C(=O)C1
D-2520 (E-Z)-19a Tr -5.1399999 -5.381517 -5.381517 -5.454873
c2c(cccc2)/C(/c2cc(ccc12)CC(O)=O)=C/CCN1CCCN(CC1)C1N(C)C(=O)N(C)C(=O)C1
D-2521 (Z)-19b Tr -5.4000001 -5.356825 -5.356825 -5.234241
Cc2c(cccc2)/C(/c2cc(ccc12)C(O)=O)=C/CCN1CCN(CC1)C1N(C)C(=O)N(C)C(=O)C1
D-2522 (Z)-19c Tr -5.0700002 -5.374797 -5.374797 -5.369756
Cc2c(cccc2)/C(/c2cc(ccc12)C(O)=O)=C/CCN1CCCN(CC1)C1N(C)C(=O)N(C)C(=O)C1
D-2523 (Z)-19d Tr -5.4200001 -5.340346 -5.340346 -5.200104
C1N(C)C(=O)N(C)C(N2CCN(CC2)CC\C=C\2/c3cc(ccc3CCc3c/2cccc3)CC(O)=O)C1
D-2524 (Z)-19e Tr -4.8299999 -5.351821 -5.351821 -5.195469
C1N(C)C(=O)N(C)C(N2CCCN(CC2)CC\C=C\2/c3cc(ccc3CCc3c/2cccc3)C(O)=O)C1
D-2526 (Z)-19g Tr -5.1599998 -5.354204 -5.354204 -5.277007
O=C1N(COC)C(=O)N(COC)C(=O)C1(c1ccccc1)c1ccccc1
D-2527 T2000 Tr -4.4499998 -4.57975 -4.57975 -4.803173
D-2529 O=C1NC(=O)NC(=O)C1(c1ccccc1)c1ccccc1
T2007 Tr -4.46 -4.776412 -4.776412 -4.616095
C)(C)[C@@H]1[C@]2(CCC34[C@@H](C[C@H](O)C5C3(CC[C@H](O)C5(C)C)C4)[C@@]2(C[C@@H]1O)C)C
D-2534Cycloastragenol Tr -4.5 -4.910529 -4.910529 -4.964827
D-2535
O1C(C)(C)C1COc1c2OC(=O)C=Cc2c(OC)c2c1occ2
Byankangelicol Tr -4.3000002 -3.892026 -3.892026 -4.372769
D-2538 CD1 O(C(=O)CCCCCCCCC)C Tr -3.51 -3.913833 -3.913833 -4.053634
D-2558 CD21 O=C(NN)CCCCCCCCC Tr -4.1199999 -4.402226 -4.402226 -4.427696
D-2564 O=C(N1CCNCC1)CCCCCCCCC
CD27 Tr -3.8199999 -4.251184 -4.251184 -4.188469
D-2568
O1CC(CCC(=O)CCC\C=C\c2c(C1=O)c(O)cc(O)c2)C
Zearalenone (ZEN) Tr -4.98 -4.787241 -4.787241 -4.746643
D-2569
O1CC(CCC(O)CCC\C=C\c2c(C1=O)c(O)cc(O)c2)C
a-Zearalenol (a-ZEL) Tr -5.27 -5.007816 -5.007816 -4.989991
D-2570
O1CC(CCC(O)CCCCCc2c(C1=O)c(O)cc(O)c2)C
a-Zearalanol (a-ZAL) Tr -4.8200002 -5.229933 -5.229933 -5.218955
D-2571
O1c2c(C(=O)C=C1c1cc(OC)c(O)c(O)c1)c(O)cc(O)c2
Selagin (1) Tr -6 -5.377703 -5.377703 -5.298378
Tricetin-3,4,5-trimethylether
O1c2c(C(=O)C=C1c1cc(OC)c(OC)c(OC)c1)c(O)cc(O)c2
D-2573 (3) Tr -5.0999999 -4.597107 -4.597107 -4.769811
D-2574Hispidulin
O1c2c(c(O)c(OC)c(O)c2)C(=O)C=C1c1ccc(O)cc1
(4) Tr -5.1799998 -5.100014 -5.100014 -5.169255
Quercetagetin-3,6,7-trimethylether
O1c2c(C(=O)C(OC)=C1c1cc(O)c(O)cc1)c(O)c(OC)c(OC)c2
D-2575 (5) Tr -5.0900002 -5.075272 -5.075272 -5.617507
D-2576
O1c2c(C(=O)C(O)=C1c1cc(O)c(O)cc1)c(O)c(O)c(O)c2
Quercetagetin (6) Tr -6.6999998 -6.022042 -6.022042 -6.139858
(C)(C)C)C(=O)N1C[C@H]2[C@H](CCC2)[C@H]1C(=O)N[C@H](C(=O)C(=O)NC1CC1)CCC)C1CCCCC1)c1nccnc1
D-2579 Telaprevir Tr -5.3899999 -5.165313 -5.165313 -5.253327
D-2581O=C1c2c(N3C1=Nc1c(cccc1)C3=O)cccc2
Tryptanthrin Tr -4.1999998 -4.191743 -4.191743 -4.170993
c1)CN(NC(=O)[C@@H](C(C)(C)C)CC(OC)=O)C[C@@](O)(Cc1ccccc1)C(=O)NC1CCOC1
D-2587 6 Tr -4.9699998 -5.125533 -5.125533 -5.204097
C(=O)[C@@H](C(C)(C)C)CC(OC)=O)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H](C(C)C)C(=O)NCCOC
D-2589 8 Tr -5.3200002 -5.32029 -5.32029 -5.559766
C(=O)[C@@H](C(C)(C)C)CC(OC)=O)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H](C(C)(C)C)C(=O)NC
D-2591 10 Tr -5.5999999 -5.425829 -5.425829 -5.198702
C)(C)C)C(=O)NN(Cc1ccc(cc1)-c1ncccc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H](C(C)(C)C)C(=O)NC)C
D-2592 11 Tr -5.4699998 -5.665359 -5.665359 -5.396658
C(=O)[C@H]3[C@@H](C[C@H](Oc4nc(nc5c4cccc5)-c4ccccc4)C3)C(=O)N(CCCC\C=C/[C@@H]1C2)C)C1CC1
D-2594 25 Tr -4.6799998 -5.226641 -5.226641 -4.978781
O)[C@H]3[C@@H](C[C@H](Oc4nc(nc5c4ccc(OC)c5)-c4ccccc4)C3)C(=O)N(CCCC\C=C/[C@@H]1C2)C)C1CC1
D-2595 45a Tr -4.8899999 -5.235014 -5.235014 -4.847616
3[C@@H](C2)C(=O)N[C@]2([C@H](\C=C/CCCCN(C)C3=O)C2)C(=O)NS(=O)(=O)C2CC2)c2c(n1)cc(OC)cc2)C(C)C
D-2596 45b Tr -5.2199998 -5.212873 -5.212873 -5.096035
O)[C@H]3[C@@H](C[C@H](Oc4nc(nc5c4ccc(OC)c5)-c4ccc(F)cc4)C3)C(=O)N(CCCC\C=C/[C@@H]1C2)C)C1CC1
D-2597 45c Tr -4.6999998 -4.985498 -4.985498 -4.81446
O)[C@H]3[C@@H](C[C@H](Oc4nc(nc5c4ccc(OC)c5C)-c4ccccc4)C3)C(=O)N(CCCC\C=C/[C@@H]1C2)C)C1CC1
D-2598 51a Tr -4.8899999 -5.172644 -5.172644 -4.805762
C@H]3[C@@H](C[C@H](Oc4nc(nc5c4ccc(OC)c5C)-c4ccc(OC)cc4)C3)C(=O)N(CCCC\C=C/[C@@H]1C2)C)C1CC1
D-2601 51e Tr -5.0500002 -5.234382 -5.234382 -5.054851
)[C@H]3[C@@H](C[C@H](Oc4nc(nc5c4ccc(OC)c5C)-c4ccccc4)C3)C(=O)N(CCCCC\C=C/[C@@H]1C2)C)C1CC1
D-2602 60a Tr -4.5900002 -5.155294 -5.155294 -4.778685
)[C@H]3[C@@H](C[C@H](Oc4nc(nc5c4ccc(OC)c5C)-c4ccc(F)cc4)C3)C(=O)N(CCCC\C=C/[C@@H]1C2)C)C1CC1
D-2603 60c Tr -4.4899998 -4.907428 -4.907428 -4.655393
O)[C@H]3[C@@H](C[C@H](Oc4nc(nc5c4ccc(OC)c5C)-c4ccc(F)cc4)C3)C(=O)NCCCCC\C=C/[C@@H]1C2)C1CC1
D-2607 67c Tr -4.4899998 -5.074226 -5.074226 -4.822576
D-2608 Ibuproxam
O=C(NO)C(C)c1ccc(cc1)CC(C)C
Tr -4.6300001 -4.564369 -4.564369 -4.58306
D-2611 OC(=O)Cc1cccc(C(=O)c2ccccc2)c1N
Amfenac Tr -4.52 -5.236277 -5.236277 -5.209916
Fc1cc2c3N(C=C(C(O)=O)C2=O)[C@H](COc3c1N1CCN(CC1)C)C
D-2612Levofloxacin Tr -4.5500002 -4.60002 -4.60002 -4.668855
D-2615 P(Oc1ccc(N(O)O)cc1)(OCC)(OCC)=O
Paraoxon Tr -4.6900001 -4.894725 -4.894725 -5.666082
S(=O)(=O)(Nc1ncccc1)c1ccc(\N=N\c2cc(CC(=O)N)c(O)cc2)cc1
D-2618Sulfasalamide Tr -5.7088718 -5.763838 -5.763838 -5.964439
D-2620
Linopirdine Tr -4.77 -4.841895 -4.841895 -4.665369
Clc1ccccc1C1C(C(OCC)=O)=C(NC(C)=C1C(OC)=O)COCCN
D-2621 Amlodipine Tr -4.6700001 -4.916755 -4.916755 -4.797131
O1CCCC1C(=O)NCCCN(C)c1nc(N)c2cc(OC)c(OC)cc2n1
D-2623 Alfuzosin Tr -5.6399999 -4.945329 -4.945329 -4.967464
S(=O)(=O)(Nc1cc2c(oc(CCCC)c2C(=O)c2ccc(OCCCN(CCCC)CCCC)cc2)cc1)C
D-2625 Dronedarone Tr -4.52 -4.904819 -4.904819 -4.99146
O(C)c1c(OC)cc(cc1OC)C(=O)NCc1ccc(OCCN(C)C)cc1
D-2631
Trimethobenzamide Tr -4.96 -4.649177 -4.649177 -4.597452
D-2632Desloratadine
Clc1cc2c(cc1)C(c1ncccc1CC2)=C1CCNCC1
Tr -4.0599999 -4.670043 -4.670043 -4.643514
FC(F)(F)c1cc(ccc1)C=1CCN(CC=1)CCc1cc2c(cc1)cccc2
D-2636
Xaliproden (SR57746) Tr -4.73 -4.673272 -4.673272 -4.962987
O)(=O)N/C(/Nc2cc1)=C/1\C(=O)[C@@H]2[C@H]3CC[C@@H]([C@@H]2N(Cc2ccc(F)cc2)C\1=O)C3)C
D-2638
Setrobuvir (ANA598) Tr -5.8899999 -5.575666 -5.575666 -5.820509
NO name smi Te logPapp Pred-MLR Pred-PLS Pred-SVM

C@@]2([C@H]3[C@H]([C@H]4CC[C@@H](C(=O)CO)[C@]4(C[C@H]3O)C)CCC2=C1)C
A-102 corticosterone Te -4.4850001 -4.963665 -4.963665 -4.963839
@H]3[C@H](CC[C@]12C)[C@]1(CC[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)C2)C[C@@]1(O)CC3)C=O
A-107 cymarin Te -5.6999998 -5.824119 -5.824119 -5.553589
O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC=C(C(=O)c2cc1)c1ccc(O)cc1
A-109 daidzin Te -6.3600001 -5.768554 -5.768554 -6.054387
A-112 desipramine
N(CCCN1c2c(CCc3c1cccc3)cccc2)C
Te -4.6700001 -4.407178 -4.407178 -4.539448
C[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@H](C(=O)CO)[C@]4(CC3)C)CCC2=C1)C
A-113
desoxycarticosterone Te -4.6700001 -5.551298 -5.551298 -5.689676
9Z)-N-(2-methylbutyl)pentadeca-2,9-diene-12,14-diynamide
A-12
O=C(NCC(CC)C)\C=C\CCCCC\C=C/CC#CC#C Te -4.4299998 -6.276502 -6.276502 -6.618021
Clc1nc(n(Cc2ccc(cc2)-c2ccccc2-c2[nH]nnn2)c1C=O)CCCC
A-133 DUP 167 Te -5.1100001 -4.721348 -4.721348 -5.079244
O(C(=O)CC[C@@H](N)C(O)=O)CCOCn1c2N=C(NC(c2nc1)=C)N
A-136 EACV Te -5.8099999 -4.89442 -4.89442 -5.093536
A-15
5-aminolevulinic
OC(=O)CCC(=O)CN
acid Te -5.3400002 -4.961574 -4.961574 -5.269035
(OCC)=O)c1ccc(cc1)C(=O)CN1CCN(CC1=O)C1CCN(CC1)C(OCOC(=O)C(C)(C)C)=O
A-157 EF5289 Te -4.2600002 -5.412296 -5.412296 -5.341066
O(CC)C(=O)[C@@H](N[C@H](C(=O)N1CCC[C@H]1C(O)=O)C)CCc1ccccc1
A-160 enalapril Te -5.6719999 -4.878281 -4.878281 -4.844487
A-181 Fc1cc(F)ccc1C(O)(Cn1ncnc1)Cn1ncnc1
fluconazole Te -4.6599998 -5.125193 -5.125193 -4.757434
A-190 O=C1N=C(Nc2n(cnc12)COC(CO)CO)N
ganciclovir Te -6.3699999 -5.00056 -5.00056 -4.851276
A-20O1c2c(C(=O)C=C1c1ccc(OC)cc1)c(O)cc(O)c2
acacetin Te -4.8400002 -5.350049 -5.350049 -5.159074
(C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]1C
A-212hexapeptide 04 Te -5.8200002 -5.585355 -5.585355 -5.717162
C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@@H]1C
A-223hexapeptide 15 Te -5.8200002 -5.273889 -5.273889 -5.125427
C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C
A-224hexapeptide 16 Te -5.3000002 -5.638549 -5.638549 -5.62163
](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H]1C
A-227hexapeptide 19 Te -5.8200002 -5.252379 -5.252379 -5.241654
(=O)N(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]1C
A-246hexapeptide 43 Te -5.8200002 -5.419809 -5.419809 -5.60094
(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@H]1C
A-253hexapeptide 51 Te -5.3000002 -4.980894 -4.980894 -4.785265
A-268 ibuprofen
OC(=O)C(C)c1ccc(cc1)CC(C)CTe -4.2800002 -4.361514 -4.361514 -4.461614
A-271O=C1N(Cc2c1cccc2)c1ccc(cc1)C(CC)C(O)=O
indobufen Te -4.3899999 -5.023711 -5.023711 -5.098855
@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)=C1c1cc(OC)c(O)cc1)c(O)cc(O)c2
A-274 IRR Te -6.54 -4.784155 -4.784155 -4.992362
O1C(C(O)C(O)C(O)C1CO)c1c([O-])cc2OC(=CC(=O)c2c1O)c1ccc(O)cc1
A-277 isovitexin Te -6.1999998 -4.747828 -4.747828 -4.548024
A-281
O1c2c(C(=O)C(O)=C1c1ccc(OC)cc1)c(O)cc(O)c2
kaempferide Te -5.1900001 -4.493583 -4.493583 -4.005364
CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1CO
A-288 lactulose Te -6.8099999 -5.051447 -5.051447 -5.095828
(N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N
A-292 LEF553 Te -7.7600002 -4.551834 -4.551834 -4.333967
O)C=C1c1cc(O)c(O)cc1)c(O)cc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2
A-305 luteoloside Te -6.3699999 -5.692158 -5.692158 -5.584766
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1ccc(F)cc1)C(C)C
A-308 LY341904 Te -4.3299999 -5.472401 -5.472401 -5.749913
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NC)/c1cc(F)ccc1)NC(=O)N(C)C
A-311 LY354030 Te -4.0599999 -5.069874 -5.069874 -4.879033
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)NC)/c1ccccc1-c1c2c(ccc1)cccc2)C(C)C
A-318 LY366092 Te -4.0300002 -4.530082 -4.530082 -4.780532
Fc1c(cccc1F)\C(=C/C(=O)NC)\c1cc2n(C(C)C)c(nc2cc1)N
A-319 LY366094 Te -5.2199998 -4.376098 -4.376098 -4.595845
A-337 methanol OC Te -4.4899998 -4.691346 -4.691346 -4.64244
A-353
N-acetyl-tryptophanamide
O=C(NC(=O)[C@@H](N)Cc1c2c([nH]c1)cccc2)C
Te -5.6199999 -6.901152 -6.901152 -6.252378
O1[C@@H]2[C@]34CCN([C@H](Cc5c3c1c(O)cc5)[C@]4(O)CCC2=O)CC=C
A-355 naloxone Te -4.6700001 -4.580872 -4.580872 -4.634148
O(C(C(OC(=O)C)c1cc(OC)c(OC)cc1)C)c1c(OC)cc(cc1OC)CC=C
A-368neolignan smi06 Te -4.5900002 -5.131711 -5.131711 -5.19856
O(C(C(O)c1cc(OC)c(OC)cc1)C)c1c(OC)cc(cc1OC)CC=C
O(C(C(O)c1cc(OC)cc(O)c1)C)c1c(OC)cc(cc1OC)CC=C
A-374 O=C1Nc2c(nccc2C)N(c2ncccc12)C1CC1
nevirapine Te -4.52 -4.664963 -4.664963 -4.543291
O(C(=O)C=1C(C(C(OC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)CC
A-376 nitrendipine Te -4.8499999 -5.092661 -5.092661 -4.857692
A-381
S(=O)(Cc1ncc(C)c(OC)c1C)c1[nH]c2c(n1)cc(OC)cc2
omeprazole Te -4.1700001 -4.701591 -4.701591 -4.531123
]([C@]4(CO)[C@@](O)(C[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C[C@H]4O)CC3)[C@H](O)C[C@
A-383 ouabain Te -7.23 -4.819212 -4.819212 -4.970392
phenylcarbamic
[Cl-].O(CCCCC)c1cc(NC(OCC[NH+]2CCCC2)=O)ccc1
A-396 acid ester XIV Te -4.77 -5.224452 -5.224452 -4.851474
phenylcarbamic
[Cl-].O(CCCCCC)c1cc(NC(OCC[NH+]2CCCC2)=O)ccc1
A-397 acid ester XVII Te -5.48 -4.879367 -4.879367 -4.786536
A-399 O(CC(O)CNC(C)C)c1c2c([nH]cc2)ccc1
pindolol Te -4.71 -4.418773 -4.418773 -4.495799
A-404 [nH]1c2c(nc1-c1ncccc1)cc(cc2)C(N)=N
PNU200603 Te -6.4699998 -3.751847 -3.751847 -3.740229
@H]2O[C@@]3(OO[C@]24[C@@H](CC[C@H]([C@@H]4CC3)C)[C@@H](C)C1=O)C
A-42 artemisinin Te -4.52 -4.556705 -4.556705 -4.705577
A-425
O1c2c(C(=O)C(O)=C1c1cc(O)c(O)cc1)c(O)cc(O)c2
quercetin Te -6.1149998 -5.01246 -5.01246 -5.310078
C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)=C1c1cc(O)c(O)cc1)c(O)cc(O)c2
A-426 quercitrin Te -6.0999999 -4.294883 -4.294883 -4.432084
Oc1cc(ccc1O)CC(OC(=O)\C=C\c1cc(O)c(O)cc1)C(O)=O
A-434rosmarinic acid Te -6.6999998 -4.389136 -4.389136 -4.396297
A-437 salicylic acidOc1ccccc1C(O)=O Te -4.8200002 -5.661812 -5.661812 -5.667931
O)N[C@H]([C@H](O)CN1C[C@@H]2[C@H](C[C@H]1C(=O)NC(C)(C)C)CCCC2)Cc1ccccc1)c1nc2c(cc1)cccc2
A-438 saquinavir Te -6.2600002 -4.47111 -4.47111 -4.613859
O(CC(O)=O)c1cc(OC)ccc1[C@@H]1c2cc(OCCC)ccc2C[C@H]1C(O)=O
A-439 SB209670 Te -5.23 -5.040865 -5.040865 -4.942698
C=C\C=C\C=C(/C)\[C@@H](OC)C[C@H]3O[C@](O)([C@@H](CC3)C)C(=O)C(=O)N3[C@@H](C(CCC3)[C@@H]2C[C@H]2C[C
A-443 SDZ-RAD Te -4.6300001 -4.785147 -4.785147 -4.971927
A-451sulfamethoxazole
S(=O)(=O)(Nc1noc(c1)C)c1ccc(N)cc1
Te -4.8800001 -5.182849 -5.182849 -4.924186
A-514 ziprasidone Te -5.23 -4.355979 -4.355979 -4.460163
A-52
O(C[C@H](O)CNC(C)C)c1ccc(cc1)CCOCC1CC1
betazolol Te -4.8099999 -4.801869 -4.801869 -4.741823
O(C[C@H](OC(=O)C1CC1)CNC(C)C)c1ccc(cc1)CCOCC1CC1
A-53 betazolol ester Te -4.52 -5.83114 -5.83114 -5.85338
A-63 caffeine
O=C1N(C)C(=O)N(c2ncn(c12)C)C Te -4.3400002 -6.780673 -6.780673 -6.834154
1[C@H]2N(C(C(O)=O)=C(C1)C)C(=O)[C@H]2NC(=O)[C@H](N)C=1CC=CCC=1
A-82 cephradine Te -5.6900001 -4.782352 -4.782352 -4.95326
Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(NCC1)C
A-96 CNV 97100 Te -5.4400001 -6.480628 -6.480628 -6.993847
Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(N(CC1)CC)C
A-98 CNV 97102 Te -4.77 -5.608659 -5.608659 -5.785923
S(=O)(=O)(N[C@@H](Cc1ccc(cc1)CN)C(=O)N(C)C1CCCC1)c1cc2c(cc1)cccc2
B-519 4 Te -4.9586072 -4.857497 -4.857497 -4.939295
B-525 n61c2c(n(c1)Cc1ccccc1)cccc2
Te -4.1481304 -4.656171 -4.656171 -4.528585
B-534 OC(=O)Cc1ccc(cc1)Cn1nccc1
19 Te -5.5391021 -4.821326 -4.821326 -4.69069
B-541 33n1n(ccc1)Cc1cc(ccc1)CN Te -4.5466819 -3.802675 -3.802675 -3.960207
B-562 Oxaprenolol
O(CC(O)CNC(C)C)c1ccccc1OCC=C Te -4.2475038 -5.324559 -5.324559 -5.282366
B-571 Alfentanil Te -3.824779 -3.528117 -3.528117 -3.975825
c(cc1)C[C@@H]1CCCN(C1)C[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(ccc1)-c1nnnn1C
B-578 74 Te -5.6989698 -5.658424 -5.658424 -5.487871
O(C)c1cc(ccc1OC)CCN(CCC[C@](C(C)C)(C#N)c1cc(OC)c(OC)cc1)C
B-617 Verapamil Te -4.9612799 -6.534678 -6.534678 -6.404965
1cc(Cl)cc(c1-c1nn(nn1)C)-c1cc(F)c(cc1)[C@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)C
B-625 2j Te -4.5528421 -5.410288 -5.410288 -5.399542
lc1cc(Cl)cc(-c2cc(F)c(cc2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CC2)C)c1C(OC)=O
B-630 2f Te -4.7447276 -5.579697 -5.579697 -5.609099
c1cc(-c2cc(F)c(cc2)[C@H](NC(=O)C2(NC(=O)C(F)(F)F)CC2)C)c(C(OC)=O)c(F)c1
B-637 2g Te -4.5686364 -4.88948 -4.88948 -5.082411
B-643 O(c1cc(ncc1CNC)C)c1ccccc1Oc1ccccc1
31 Te -4.8399267 -4.671877 -4.671877 -4.534045
C-1057744-Tolmetin
OC(=O)Cc1n(C)c(cc1)C(=O)c1ccc(cc1)C
Te -5.0757208 -4.574988 -4.574988 -4.673232
C-1161
943-Ketotifen
s1c2c(cc1)\C(\c1c(CC2=O)cccc1)=C\1/CCN(CC/1)C
fumarate (38) Te -3.9546771 -4.548919 -4.548919 -4.451355
C-1174
972-Brompheniramine
Brc1ccc(cc1)C(CCN(C)C)c1ncccc1Te -4.7447276 -6.050204 -6.050204 -6.273458
O1[C@H](OC[C@@H](NC(=O)Cc2ccccc2)[C@@H]1C)c1ccc(N(O)O)cc1
C-1314 882-13i Te -4.9846401 -4.117262 -4.117262 -3.971388
C-679025-Ketoprofen
OC(=O)C(C)c1cc(ccc1)C(=O)c1ccccc1
Te -4.7071905 -4.595725 -4.595725 -5.074508
C-699061-Amiloride
Clc1nc(C(=O)\N=C(\N)/N)c(nc1N)N
Te -5.5642352 -5.020886 -5.020886 -4.771627
N[C@H]([C@H](O)CN1C[C@H]2[C@@H](C[C@@H]1C(=O)NC(C)(C)C)CCCC2)Cc1ccccc1)c1nc2c(cc1)cccc2
C-794187-Saquinavir Te -5.8616972 -4.869372 -4.869372 -4.795058
C-802206-Midazolam
Clc1cc2c(-n3c(CN=C2c2ccccc2F)cnc3C)cc1
Te -4.361012 -4.94963 -4.94963 -4.817233
C-803
207-Metoclopramide
Clc1cc(C(=O)NCCN(CC)CC)c(OC)cc1N Te -4.6516953 -4.444491 -4.444491 -4.392387
FC(F)(F)COc1ccc(OCC(F)(F)F)cc1C(=O)NCC1NCCCC1
C-841270-Flecainide Te -4.4168015 -4.407276 -4.407276 -4.387029
D-1341 Acyclovir
O=C1N=C(Nc2n(cnc12)COCCO)N Te -5.9899998 -4.06695 -4.06695 -3.960654
D-1342 Albendazole
Te -5.1900001 -4.788662 -4.788662 -4.805776
O(C(=O)C(CO)c1ccccc1)C1C[C@@H]2N([C@@H](C1)CC2)C
D-1358 Atropine Te -4.7016673 -5.174952 -5.174952 -4.762698
S(=O)(=O)(N)c1cc2S(=O)(=O)NC(Nc2cc1C(F)(F)F)Cc1ccccc1
D-1362
Bendroflumethiazide Te -5.8899999 -5.063125 -5.063125 -4.903885
Clc1cc(C(=O)NC2CCN(CC2OC)CCCOc2ccc(F)cc2)c(OC)cc1N
D-1392 Cisapride Te -4.52 -4.989404 -4.989404 -5.000063
C(O)C(OC)CC1OC1CC2(O)CCC3C(CCC4(C)C(CCC34O)C3=CC(OC3)=O)C2(CC1)C=O
D-1400 Cymarin Te -5.5799999 -4.306935 -4.306935 -4.283002
D-1404 Desipramine
Te -4.5585299 -5.210342 -5.210342 -5.516949
[C@@H]3C[C@@H](C)[C@](O)(C(=O)CO)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C
D-1405Dexamethasone Te -4.810657 -4.872463 -4.872463 -4.823657
D-1413
Diphenhydramine
O(C(c1ccccc1)c1ccccc1)CCN(C)C
Te -4.27 -4.930151 -4.930151 -4.785303
D-1425
O(CCOC)c1cc2c(ncnc2Nc2cc(ccc2)C#C)cc1OCCOC
Erlotinib Te -4.4699998 -6.026556 -6.026556 -5.951734
Oc1cc2CC[C@H]3[C@@H]4CC[C@H](O)[C@]4(CC[C@@H]3c2cc1)C
D-1429 Estradiol Te -4.732296 -4.332961 -4.332961 -4.357247
4OCOc4c3)[C@H]2O[C@@H]2O[C@H]3[C@@H](O[C@@H](OC3)C)[C@H](O)[C@H]2O)c2cc(OC)c(O)c(OC)c2)C1=O
D-1433 Etoposide Te -6.1500001 -5.043327 -5.043327 -5.090745
FC(F)(F)COc1ccc(OCC(F)(F)F)cc1C(=O)NCC1NCCCC1
D-1439 Flecainide Te -4.4200001 -4.716342 -4.716342 -4.564837
D-1440 Flurbiprofen
Te -4.6599998 -4.641614 -4.641614 -4.71595
D-1448 Furazolidone
O1CCN(\N=C\c2oc(N(O)O)cc2)C1=O
Te -4.9899998 -3.804158 -3.804158 -3.961832
Clc1cc(Nc2ncnc3c2cc(OCCCN2CCOCC2)c(OC)c3)ccc1F
D-1451 Gefitinib Te -4.48 -5.040653 -5.040653 -4.924917
c1cc(Cl)ccc1[C@]1(O[C@@H](CO1)COc1ccc(N2CCN(CC2)C(=O)C)cc1)Cn1ccnc1
D-1473Ketoconazole Te -4.7538648 -7.279462 -7.279462 -7.514381
D-1474 OC(=O)C(C)c1cc(ccc1)C(=O)c1ccccc1
Ketoprofen Te -4.3899999 -5.057678 -5.057678 -4.914641
D-1476
s1c2c(cc1)C(c1c(CC2=O)cccc1)=C1CCN(CC1)C
Ketotifen Te -4.9499998 -5.019252 -5.019252 -5.054318
D-1481
Levodopa
Oc1cc(ccc1O)C[C@H](N)C(O)=O
(L-dopa) Te -5.8219547 -5.02876 -5.02876 -5.591321
D-1501
O=C(C(CC(N(C)C)C)(c1ccccc1)c1ccccc1)CC
Methadone Te -4.6599998 -4.446679 -4.446679 -4.559561
D-1503 Methyldopa
Oc1cc(ccc1O)C[C@@](N)(C(O)=O)C
Te -6.619894 -4.702138 -4.702138 -4.836439
D-1508Clc1cc2c(-n3c(CN=C2c2ccccc2F)cnc3C)cc1
Midazolam Te -4.4000001 -4.865515 -4.865515 -4.654376
D-1514O=C1Nc2c(nccc2C)N(c2ncccc12)C1CC1
Nevirapine Te -4.5053563 -6.28047 -6.28047 -6.003974
Nordazepam
D-1521 Clc1cc2c(NC(=O)CN=C2c2ccccc2)cc1
(Desmethyldiazepam) Te -3.8588643 -6.20039 -6.20039 -6.225277
D-1530 Oxprenolol
O(CC(O)CNC(C)C)c1ccccc1OCC=C Te -4.02 -4.841607 -4.841607 -4.64781
D-1558
Pyridoxine (Vitamin
Oc1c(CO)c(cnc1C)CO
B6) Te -4.52 -4.919803 -4.919803 -4.735137
D-1580
O1C2C3N(C(CC(OC(=O)C(CO)c4ccccc4)C3)C12)C
Scopolamine Te -4.7240591 -6.612541 -6.612541 -7.065244
S(=O)(=O)(N1CCN(CC1)C)c1cc(C=2NC(=O)c3n(nc(c3N=2)CCC)C)c(OCC)cc1
D-1582 Sildenafil Te -4.3418293 -6.648074 -6.648074 -6.726564
D-1592Sulfapyridine
Te -4.6700001 -5.485931 -5.485931 -5.60847
S(=O)(C)c1ccc(cc1)\C=C\1/c2c(cc(F)cc2)C(CC(O)=O)=C/1C
D-1596 Sulindac Te -5.2368288 -5.290059 -5.290059 -5.282089
O(CC(O)CNC(C)(C)C)c1ccc(NC(=O)NC2CCCCC2)cc1
D-1600 Talinolol Te -4.9684534 -5.128257 -5.128257 -4.705485
s1c2c(S(=O)(=O)N(C)\C(=C(/O)\Nc3ncccc3)\C2=O)cc1
D-1605 Tenoxicam Te -4.6786513 -5.763643 -5.763643 -5.716807
OC(C1CCN(CC1)CCCC(O)c1ccc(cc1)C(C)(C)C)(c1ccccc1)c1ccccc1
D-1608 Terfenadine Te -5.2600002 -4.183653 -4.183653 -4.276331
D-1614
s1nc(N2CCOCC2)c(OC[C@@H](O)CNC(C)(C)C)n1
Timolol Te -4.6390147 -6.216594 -6.216594 -6.223679
D-1631 Viloxazine
O1CCNCC1COc1ccccc1OCC Te -4.3899999 -4.382043 -4.382043 -4.72652
C1(F)CCC(CC1)C(=O)N[C@@H](CCN1C2CC(n3c(nnc3C)C(C)C)CC1CC2)c1ccccc1
D-1645
Maraviroc (UK-427,857) Te -6 -5.546207 -5.546207 -5.606166
O1C2=CC(=N)C=CC2=C(c2c1cc(N)cc2)c1ccccc1C(OC)=O
D-1656
Rhodamine 123 (Rho 123) Te -5.9411516 -5.021872 -5.021872 -4.769751
N-Acetyl-D-leucyl-D-phenylalanine
O=C(N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NC)C
D-1663 N-Methylamide (4)Te -5.2142239 -5.357248 -5.357248 -5.496173
N-Acetylglycine
D-1666 O=C(NCCc1ccccc1)CNC(=O)C
Phenethylamide (7) Te -4.6597776 -4.473094 -4.473094 -4.330838
N-Acetyl-D-valine
D-1668
O=C(N[C@H](C(C)C)C(=O)NCCc1ccccc1)C
Phenethylamide (9a) Te -4.4610906 -5.915984 -5.915984 -6.18763
S(=O)(=O)(NC(Cc1cc(ccc1)C(N)=N)CC(=O)N1CCNCC1)c1cc2c(cc1)cccc2
D-1681 10 Te -7.0312262 -5.156257 -5.156257 -5.34684
@@]2([C@@H]3[C@H]([C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@@H]3O)C)CCC2=C1)C
D-1688Corticosterone Te -4.3887606 -4.774407 -4.774407 -4.982015
C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)(CO)[C@@H](O)[C@H](O)[C@H]1CO
D-1689 Sucrose Te -5.9186072 -3.6847 -3.6847 -3.905204
O)[C@H](N)C[C@H]1O[C@H]1c2c(C[C@@](O)(C1)C(=O)CO)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O
D-1693 Doxorubicin Te -6.5900002 -4.970811 -4.970811 -4.796356
D-1694Erythromicin Te -5.8602514 -4.869086 -4.869086 -5.180853
D-1701
O(CC(OC(=O)C1CC1)CNC(C)C)c1c2c(ccc1)cccc2
Propranolol ester Te -4.1608586 -5.329966 -5.329966 -5.2632
Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(NCC1)C
D-1703 CNV 97100 Te -5.4418488 -5.526782 -5.526782 -5.616921
@H]1CC[C@@]2([C@@H]3[C@@H](CCC2=C1)[C@@]1(O)CC[C@@H]([C@]1(CC3)C)C=1C=CC(OC=1)=O)C
D-1726Proscillaridin Te -6.2299852 -5.690069 -5.690069 -6.067652
(O)(C(=O)COC4O[C@@H](CC(O)=O)[C@H](O)[C@@H](O)[C@@H]4O)[C@]3(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@@]12C
Dexamethasone-?-D-glucuronide
D-1739 Te -5.979651 -6.102136 -6.102136 -6.194461
C1N(C)[C@@H](Cc2ncn(CC(=O)N3[C@@H](CCC3)C(=O)N[C@H]1C)c2)C(=O)NC
D-1768U-84656 (IV) Te -5.8998151 -4.23772 -4.23772 -4.097009
[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)C
D-1778 Ac-D-phe3-NH2 Te -5.7648687 -5.969157 -5.969157 -5.866807
D-1787
[nH]1c2c(nc1Cc1[nH]c3cc(ccc3n1)C(N)=N)nccc2C
PNU200648 Te -7.0478787 -5.214558 -5.214558 -5.017616
D-1789
O\N=C(\N)/c1cc2[nH]c(nc2cc1)Cc1[nH]c2nccc(c2n1)C
PNU200681 Te -6.6994848 -6.244763 -6.244763 -6.480137
s1cnnc1-c1ccc(N2C[C@@H](OC2=O)CNC(=O)CC)cc1F
D-1801 PNU-179450 Te -4.4308991 -5.467015 -5.467015 -5.843865
s1c(nnc1CN)-c1ccc(N2C[C@@H](OC2=O)CNC(=S)C)cc1F
D-1806 PNU-182347 Te -4.8219547 -4.288307 -4.288307 -4.660905
Fc1cc(N2C[C@@H](OC2=O)CNC(=O)CC)ccc1-n1ncc(c1)C#N
D-1807 PNU-179397 Te -4.3099999 -4.941828 -4.941828 -4.587999
s1c(nnc1CNC)-c1ccc(N2C[C@@H](OC2=O)CNC(=S)C)cc1F
D-1810 PNU-182945 Te -4.7697759 -5.423248 -5.423248 -5.485223
s1c(nnc1CNS(=O)(=O)C)-c1ccc(N2C[C@@H](OC2=O)CNC(=S)C)cc1F
D-1816 PNU-241028 Te -5.619894 -5.491372 -5.491372 -5.428453
[C@]1(CCN(C1)C(=O)c1cc(OC)c(OC)c(OC)c1)CCN1CCC(CC1)(C(=O)N1CCN(CC1)C)c1cccnc1
NK1NK2
D-1819 analogue 104 (15f) Te -5.1382737 -4.99759 -4.99759 -4.662818
S(=O)(=O)(n1c2cc(ccc2nc1N)C(C(=O)N)c1cc(F)ccc1)NC(C)C
D-1825 341908 Te -4.3312736 -5.13488 -5.13488 -5.102765
1cc(ccc1Cl)[C@]1(CCC(=O)N(C1)CC1CC1)CCN1CC(N2CCN(S(=O)(=O)N)CC2)C1
D-1829 UK 224,671 Te -5.8969545 -6.024068 -6.024068 -6.258636
=CN([C@H]2O[C@@H](COC(=O)C(NC(=O)CN)CC(C)C)[C@H](O)C2)C(=O)NC1=O
5'-L-glycyl-L-leucyl-floxuridine
D-1847 Te -5.2006745 -4.632881 -4.632881 -4.573994
Oc1cc(ccc1O)CC(OC(=O)\C=C\c1cc(O)c(O)cc1)C(O)=O
D-1856
Rosmarinic acid (RMA) Te -6.2807493 -4.731189 -4.731189 -4.783689
Dimethylaminobenzoyl)amino]pentyl]-2-mercaptoacetamide
D-1858 SCC(=O)NCCCCCNC(=O)c1ccc(N(C)C)cc1 Te (S2) -5.1324477 -5.918026 -5.918026 -6.06505
Vorinostat (SAHA-suberoylanilide
D-1859 O=C(Nc1ccccc1)CCCCCCC(=O)NO
hydroxamic acid) Te -5.6294661 -4.34362 -4.34362 -4.870975
N)CCCCCC)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c2c([nH]c1)cccc2)C(=O)N[C@@H](Cc1ccccc1)C(=O)N
D-1861 2 Te -5.4504986 -5.395478 -5.395478 -5.691041
@@H]2N(CCC2)C(=O)[C@@H](NC(=O)C(N)CCCCCC)Cc2ccc(O)cc2)Cc2c3c([nH]c2)cccc3)Cc2ccccc2)C(O)C(O)[C@H](O)[C@H
D-1866 11 Te -5.79 -6.812661 -6.812661 -6.378466
=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c3c([nH]c2)cccc3)C(=O)N[C@@H](Cc2ccccc2)C(=O)N)c(c1)C
D-1868 13 Te -6.2987847 -5.346164 -5.346164 -5.646555
D-1893Sulfanilic S(O)(=O)(=O)c1ccc(N)cc1
acid Te -5.4299998 -3.957278 -3.957278 -4.515514
S(=O)(=O)(N(CCn1cccc1)C1Cc2cc(ccc2N(C1)Cc1n(cnc1)C)C#N)c1ncccc1
D-1902 PB-43 Te -4.9099998 -5.318333 -5.318333 -5.355393
=O)(N(CC1CCN(CC1)C(OCC(C)C)=O)C1Cc2cc(ccc2N(C1)Cc1n(cnc1)C)C#N)c1ncccc1
D-1905 PB-102 Te -5.1224694 -5.037574 -5.037574 -4.831996
cc1C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)-c1ccccc1
D-1912 MEN14970 Te -4.9309068 -4.493602 -4.493602 -4.094681
D-1922 - O=Cc1ccncc1 Te -4.1805573 -4.838323 -4.838323 -5.056603
D-1923 - Oc1ccncc1 Te -4.1089525 -4.775337 -4.775337 -4.746743
D-1927 - n1ccc(cc1)Cc1ccccc1 Te -3.9978395 -5.560723 -5.560723 -5.254584
D-1931 - Fc1ccncc1 Te -3.8897052 -4.906775 -4.906775 -4.623971
Clc1cc(ccc1)C(OC1CC2N([C@@H](C1)CC2)C)c1ccccc1
D-1933 3'-Cl BZT Te -4.662271 -4.553398 -4.553398 -4.602318
D-1940 O1c2c(ccc(OC)c2)C(=O)C=C1c1ccc(OC)cc1
7,4'-DMF Te -4.6010299 -5.32406 -5.32406 -5.203861
S(=O)(=O)(N(Cc1ccccc1)CCN(Cc1n(cnc1)C)c1ccc(cc1)C#N)c1ncccc1
D-1953 12g Te -5.5514212 -4.918712 -4.918712 -4.565622
,8Z)-N-isobutyldodeca-2,4,10-triene-8
D-1975O=C(NCC(C)C)\C=C\C=C/CCC#C\C=C\C
-ynamide (4) mwTe= 245 -4 -4.458498 -4.458498 -4.355322
D-1988
2',3'-dideoxyinosine
O1[C@@H](CC[C@@H]1n1c2ncnc(O)c2nc1)CO
(ddI) Te -5.6708102 -4.58045 -4.58045 -4.634074
D-1995
O=C1NC(=Nc2n(cnc12)COCCOC(=O)C(N)C(C)C)N
Val-ACV Te -5.669776 -5.415511 -5.415511 -5.821655
cc(OC)cc1)(OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2=O)C=C1)(=O)NC(C(OC)=O)C
D-1998 CF 1526 (p-OMe) Te -5.9819288 -4.568306 -4.568306 -5.037011
D-2003 O1C=C(C(=O)c2c1cc(O)cc2O)c1ccc(O)cc1
Genistein Te -4.5700002 -5.895868 -5.895868 -5.817636
S-nitrosylated
D-2006
S(N=O)C[C@H](C(=O)N1CCC[C@@H]1C(O)=O)C
captopril (CapNO) Te -4.5 -5.707024 -5.707024 -5.799866
O)(=O)(NC(=O)C(c1cc2OCOc2cc1)c1c2c(n(c1)C)cc(cc2)C(OCC)=O)c1ccc(cc1OC)C
D-2013 13 Te -4.6994848 -4.647894 -4.647894 -4.745682
s1c2CCNCc2cc1C(=O)NCC(=O)c1cc(OCC(OCCCC)=O)c(OCC(OCCCC)=O)cc1
D-2018 ME3229 Te -5.1011863 -4.312415 -4.312415 -4.213277
1c2c(cc1C(=O)NC(C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)(C)C)cccc2
D-2025 10b Te -5.3289509 -4.287738 -4.287738 -4.530397
c1C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(=O)N1CCN(CC1)C)cccc2
D-2029 25c Te -5.6994848 -4.989298 -4.989298 -5.118534
O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(=O)N1CCN(CC1)CC1CCOCC1)cccc2
D-2030 25e Te -5.5693183 -5.367237 -5.367237 -5.49822
1C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC1CCN(CC1)C1CCOCC1)cccc2
D-2032 30d Te -5.7979398 -4.364049 -4.364049 -5.110511
cc1C(=O)NC1(CCCC1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CC(NC(C1)C)C)cccc2
D-2035 21b Te -5.9593034 -4.602914 -4.602914 -4.482841
)[C@@H](O)C[C@]2(C2C(=C1)[C@]1(O)CC[C@H]([C@@](O)([C@H](OC)CCC(O)(C)C)C)[C@]1(CC2)C)C
D-2037
20E 22-methyl ether (4) Te -4.79 -4.768367 -4.768367 -4.614305
O)[C@@H](OC)C[C@@]2(C2C(=C1)[C@]1(O)CC[C@H]([C@@](O)([C@H](O)CCC(C)C)C)[C@]1(CC2)C)C
D-2042
PoA 2-methyl ether (16) Te -4.6999998 -4.875914 -4.875914 -4.694244
OC)[C@@H](O)C[C@]2(C2C(=C1)[C@]1(O)CC[C@H]([C@@](O)([C@H](OC)CCC(C)C)C)[C@]1(CC2)C)C
PoA
D-2044
3.22-dimethyl ether (20) Te -4.5380535 -5.197665 -5.197665 -5.292956
(O)[C@@H](O)C[C@]2(C2C(=C1)[C@]1(O)CC[C@H]([C@@](O)([C@H](O)CCC(C)C)C)[C@]1(CC2)C)C
D-2046
Ponasterone A (26) Te -4.7199998 -4.768154 -4.768154 -4.953331
OCC(NC(=O)C1C=C2C(N(C1)C)Cc1c3c2cccc3[nH]c1)C
D-2056 Ergonovine Te -5.1684265 -5.402764 -5.402764 -5.597299
O=C1N=C(NC=2NCC(N(C1=2)C=O)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
D-2057 Folinic acid Te -7.5214391 -4.744794 -4.744794 -4.60181
5,6-Dimethylxanthenone-4-acetic
D-2076
O1c2c(ccc(C)c2C)C(=O)c2c1c(ccc2)CC(O)=O
acid (DMXAA) Te -4.4000001 -4.209223 -4.209223 -4.213291
D-2077
Liquiritigenin
O1c2c(ccc(O)c2)C(=O)CC1c1ccc(O)cc1
(LG) Te -4.8000002 -4.239861 -4.239861 -4.154343
D-2078Davidigenin
Oc1cc(O)ccc1C(=O)CCc1ccc(O)cc1
(DG) Te -4.7399645 -4.517939 -4.517939 -4.681622
O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc1ccc(cc1)[C@H]1Oc2c(ccc(O)c2)C(=O)C1
D-2079Liquiritin (LQ) Te -6.5875134 -4.578128 -4.578128 -4.580584
C[C@@H](O)[C@H]4[C@](CC[C@@H]4[C@@](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)(CC\C=C(\C)/C)C
D-2094
Ginsenoside Rg1 (Rg1) Te -6.5883503 -5.97584 -5.97584 -6.211708
O1c2c(OC1)cc-1c(CC[n+]3c-1cc1c(c3)c(O)c(OC)cc1)c2
D-2098
Berberrubine (BRB) Te -4.8815303 -5.392231 -5.392231 -5.342527
C=C([C@H]2[C@H](CN3[C@H](c4[nH]c5c(c4CC3)cccc5)C2)[C@@H]1C)C(OC)=O
D-2103
Ajmalicine (AMC) Te -4.8187928 -4.849749 -4.849749 -5.121627
@@H]3C4[C@@H](C[C@@H]2[C@@H]2N(c5c([C@@]2(C3)[C@H]4O)cccc5)C)[C@@H]1CC
D-2104Ajmaline (AML) Te -4.9387093 -6.654481 -6.654481 -7.243424
C@H]3[C@H]4C(=CC1)CN1[C@@H]([C@]5([C@@H]3N(c3c5cc(OC)cc3)C(=O)C2)CC1)C4
D-2116
Beta-colubrine (Col) Te -4.5717444 -5.041198 -5.041198 -4.836738
H]2[C@H]3[C@@H]4CC(=O)[C@@]5([C@@H]3N(c3c5cccc3)C(=O)C2)CCN(CC4=CC1)C
D-2120 Icajine (Ica) Te -4.5816798 -4.508198 -4.508198 -4.653958
O=C1N[C@H](CC1)C(=O)N[C@H](Cc1nc[nH]c1)C(=O)N1CCC[C@@H]1C(=O)N
D-2123
Pyr-His-Pro-NH2 (TRH) Te -6.8313413 -5.949179 -5.949179 -5.967647
D-2150O1c2c(c(O)c(O)c(O)c2)C(=O)C=C1c1ccccc1
Baicalein (7) Te -5.1386361 -4.352485 -4.352485 -4.624868
D-2161Quercetin
O1c2c(C(=O)C(O)=C1c1cc(O)c(O)cc1)c(O)cc(O)c2
(18) Te -5.3099999 -5.274282 -5.274282 -5.204847
D-2169Taxifolin
O1c2c(C(=O)C(O)C1c1cc(O)c(O)cc1)c(O)cc(O)c2
(29) Te -6.5093193 -4.654141 -4.654141 -4.52901
cc(cc1)C[C@H](C(=O)N1CCN(CC1)c1ccc(cc1[C@@H](NC(=O)CCN(C)C)C(C)C)C)C
D-2187 11d Te -4.388608 -5.472731 -5.472731 -5.750327
(C)c(cc1)C[C@H](C(=O)N1CCN(CC1)c1ccc(cc1[C@@H](NC(=O)CCN(C)C)C(C)C)C)C
D-2189 11f Te -4.7979398 -5.136967 -5.136967 -5.01985
D-2195
FC(F)(F)c1cc(NC(=O)c2ccccc2NCc2ccncc2)ccc1
C Te -5.158072 -5.069153 -5.069153 -5.372188
D-2196
O=C(Nc1cc2NCC(c2cc1)(C)C)c1cccnc1NCc1ccncc1
D Te -5.489058 -5.8927 -5.8927 -5.425783
D-2204
Clc1cc(NC(=O)c2n(ncc2)CCc2ccncc2)ccc1C(F)(F)F
32 Te -5.3400002 -4.294883 -4.294883 -4.432084
Clc1cc(OC2CCN(CC2)CCCNC=2N(C)C(=O)N(C)C(=O)C=2)ccc1Cl
D-2214 3 Te -4.8783755 -5.127932 -5.127932 -5.209913
1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1)cc(cc2)C(O)=O
D-2217 21 Te -5 -5.059328 -5.059328 -4.708537
c2c(N(c3c1cccc3)CCCN1CCCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1)c(ccc2)C(O)=O
D-2219 23 Te -5.8005152 -5.451442 -5.451442 -5.814164
c2c(N(c3c1cccc3)CCCN1CCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1)cc(cc2)CC(O)=O
D-2223 27 Te -4.9099998 -4.771831 -4.771831 -4.585741
2c(N(c3c1cccc3)CCCN1CCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1)cc(cc2)CCC(O)=O
D-2225 29 Te -5.29 -4.90311 -4.90311 -4.50738
c(N(c3c1cccc3)CCCN1CCCN(CC1)C=1N(C)C(=O)N(C)C(=O)C=1)cc(cc2)C(C(O)=O)C
D-2227 31 Te -5.1599998 -4.449805 -4.449805 -4.512543
D-2245
S(C)c1[nH]c2c(n1)cc(cc2)C(=O)N1CCC(CC1)C
3 Te -4.5418172 -5.547343 -5.547343 -5.740077
L1 (1,2-dimethyl-3
D-2264 hydroxypyridin-4-one)
OC=1C(=O)C=CN(C)C=1CTe -4.8885303 -4.639129 -4.639129 -4.649289
)(N[C@@H](Cc1cc(C)c(cc1)[C@H]1S(=O)([O-])=NC(=O)C1)c1[nH]c2c(n1)cccc2)c1ccccc1
D-2270 Me-(S)-IZD Te -6.3989701 -5.220941 -5.220941 -5.05288
O1c2c(C[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]1c1cc(O)c(O)cc1)c(O)cc(O)c2
D-2280
Epicatechin gallate (ECG) Te -7.0188646 -5.060587 -5.060587 -4.6934
D-2284 Acrylamide O=C(N)C=C Te -4.5693183 -4.719086 -4.719086 -4.248151
O(C)c1cc2CCN3[C@H](C[C@H](O)[C@H](C3)CC(C)C)c2cc1OC
Dihydrotetrabenazine
D-2297 isomer A Te -4.6799998 -4.590342 -4.590342 -4.58955
D-2300EthylparabenOc1ccc(cc1)C(OCC)=O Te -4.8102908 -4.626113 -4.626113 -4.691291
](COC(=O)[C@@H](N)Cc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1N1C=CC(O)=NC1=O
5'-L-phenylalanyl-cytarabine
D-2323 (5) Te -5.6999998 -5.273865 -5.273865 -5.264228
H](O)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1[C@@H](Oc2c(C1=O)c(O)cc(O)c2)c1cc(O)c(O)cc1
D-2325 Astilbin Te -6.8200002 -5.810073 -5.810073 -5.82502
Clc1nc(n(Cc2ccc(cc2)-c2ccccc2-c2[nH]nnn2)c1C=O)CCCC
D-2329 DuP-167 Te -5.0100002 -5.64908 -5.64908 -5.795758
D-2331
DuP-996 Te -4.54 -4.747455 -4.747455 -4.541777
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1cc(F)ccc1F)C(C)C
D-2340 E05 Te -4.46 -5.255755 -5.255755 -5.283867
S(=O)(=O)(n1c2cc(ccc2nc1N)\C(=C\C(=O)NC)\c1ccccc1)C(C)C
D-2342 E07 Te -4.1999998 -4.736153 -4.736153 -4.794665
S(=O)(=O)(n1c2cc(ccc2nc1N)/C(=C/C(=O)N)/c1ccc(F)cc1F)C(C)C
D-2354 E19 Te -4.3699999 -3.945893 -3.945893 -4.111948
Fc1c(cccc1F)\C(=C/C(=O)NC)\c1cc2n(C(C)C)c(nc2cc1)N
D-2361 E26 Te -5.2199998 -5.645118 -5.645118 -5.942091
D-2370MethylOc1c(O)cc(cc1O)C(OC)=O
gallate Te -5.3899999 -6.514644 -6.514644 -6.664885
D-2371 Ketamine
Clc1ccccc1C1(NC)CCCCC1=O Te -4.2600002 -4.940889 -4.940889 -4.587819
D-2374
s1cnnc1NS(=O)(=O)c1ccc(NC(=O)COCCOCCOC)cc1
12 Te -6.2399998 -4.935106 -4.935106 -4.696611
C2)C(=O)C(NC(=O)Cc2cc(OCCC1(C)C)ccc2)C1CCCCC1)C(=O)NC(C(=O)C(=O)NCC=C)CCC
D-2377 S1 Te -5.0300002 -5.970498 -5.970498 -6.150167
O)C(=O)NCC=C)CCC)C1N(CC2C1C2(C)C)C(=O)C(NC(=O)NC(C(C)C)C(=O)C(C)C)C(C)(C)C
D-2378 S2 Te -5.29 -4.814625 -4.814625 -4.549972
S(=O)(=O)(C)c1ccccc1-c1cc(F)c(NC(=O)c2n(nc(c2)C)-c2cc(ccc2)CN)cc1
D-2388 4d Te -5.5 -4.352423 -4.352423 -4.624997
O(C(C)(C)C)C(=O)N[C@H]([C@@H](O)[C@@H](O)CC(C)C)CC1CCCCC1
D-2398 II Te -4.1799998 -5.68296 -5.68296 -5.80615
CN([C@H]2O[C@@H](CO)[C@H](OC(=O)[C@@H](N)[C@H](CC)C)C2)C(=O)NC1=O
D-24103'-L-Ile-FUdR Te -5.5599999 -5.543416 -5.543416 -5.760097
FC1=CN([C@H]2O[C@@H](COC(=O)C(N)CC(O)=O)[C@H](O)C2)C(=O)NC1=O
D-24155'-L-Asp-FUdR Te -6.4899998 -4.768858 -4.768858 -4.715568
D-2426 1 n1ccn(c1)Cc1ccccc1 Te -4.1700001 -4.999194 -4.999194 -4.663605
D-2436 16n1n(ccc1)Cc1cc(ccc1)C#NTe -4.1399999 -4.49246 -4.49246 -4.27172
D-2442 25
OC(=O)c1cc(ccc1)Cn1nccc1 Te -5.5300002 -4.801869 -4.801869 -4.741823
D-2444 27
OC(=O)c1ccc(cc1)Cc1ncccn1Te -5.27 -4.950365 -4.950365 -5.107198
D-2450 33n1n(ccc1)Cc1cc(ccc1)CN Te -4.5500002 -4.633573 -4.633573 -4.698078
CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)Cc1c2c([nH]c1)cccc2)C)C(=O)N[C@H](C(=O)N)C
Acetyl-Trp-Ala-Gly-Gly-Asn-Ala-Amide
D-2459 Te -7.29 -7.222376 -7.222376 -7.428143
O)[C@@H](N)C[C@@H]1O[C@@H]1c2c(C[C@](O)(C1)C(=O)C)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O
D-2463Daunorubicin Te -6.0999999 -4.797841 -4.797841 -5.046411
FC(F)Oc1ccc(cc1OCC1CC1)C=1n2nc(cc2N=CC=1)C=1CN(O)C=CC=1
D-2465 PDE-310 Te -4.71 -4.956374 -4.956374 -4.832897
1ccc(cc1)-c1c(COC)c(nc(C(C)C)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)C(C)C
D-2490 Cerivastatin Te -5.27 -4.37292 -4.37292 -4.106898
O1c2cc(ccc2OC1)-c1nc(ccn1)-c1[nH]c2c(c1)C(=O)NCC12CCCNC1
D-2500 23 Te -5.4699998 -4.590007 -4.590007 -4.589431
O(C)c1cc(cnc1)-c1nc(ccn1)-c1[nH]c2c(c1)C(=O)NCC12CCCNC1
D-2501 24 Te -5.6999998 -4.273305 -4.273305 -4.117932
n1nnn(Cc2ccccc2)c1C(N1CCCN(CC1)C1CCC1)c1ccc(cc1)CN1CCN(CC1)C
D-2505 5d Te -6.0999999 -4.173241 -4.173241 -4.184193
1Cc2c(N(c3cc(ccc13)CC(O)=O)CCCN1CCN(CC1)C1N(C)C(=O)N(C)C(=O)C1)cccc2
D-2512 13c Te -5.52 -4.991298 -4.991298 -4.661
O=C1N(C)C(=O)N(C)C(N2CCCN(CC2)CCCN2c3cc(ccc3CCc3c2cccc3)C(O)=O)C1
D-2517 13h Te -5.3600001 -4.352025 -4.352025 -4.074045
C1N(C)C(=O)N(C)C(N2CCCN(CC2)CC\C=C\2/c3cc(ccc3CCc3c/2cccc3)CC(O)=O)C1
D-2525 (Z)-19f Te -5.3200002 -4.891026 -4.891026 -5.042481
D-2528
O=C1N(COC)C(=O)NC(=O)C1(c1ccccc1)c1ccccc1
MMMDPB Te -4.5 -4.739677 -4.739677 -4.768192
C@@H](NC(=O)C)CCCCCC)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N
D-2532
Ac-C8-Enk-NH (3) Te -5.9699998 -4.97908 -4.97908 -5.009879
(C=CC1=O)cc1c(occ1)c2OCC(O)C(OC(C(C)=C)COc1c2OC(=O)C=Cc2cc2c1occ2)(C)C
D-2536Rivulobirin A Te -4.48 -5.097407 -5.097407 -5.136986
D-2537
Capric acid (decanoic
OC(=O)CCCCCCCCC
acid) Te -4.6799998 -6.574161 -6.574161 -6.723529
D-2572
O1c2c(C(=O)C=C1c1cc(OC)c(OC)c(O)c1)c(O)cc(O)c2
Apometzgerin (2) Te -4.9499998 -4.580397 -4.580397 -4.583394
)C1NC(=O)[C@](O)(Cc1ccccc1)CN(NC(=O)[C@@H](C(C)(C)C)CC(OC)=O)Cc1ccc(cc1)\C=C/c1ccccc1
D-2584 3 Te -5.0799999 -4.059454 -4.059454 -4.142366
)[C@H]3[C@@H](C[C@H](Oc4nc(nc5c4ccc(OC)c5C)-c4cc(F)ccc4)C3)C(=O)N(CCCC\C=C/[C@@H]1C2)C)C1CC1
D-2600 51d Te -5.3000002 -4.862223 -4.862223 -4.831113
O=C1[C@H](C[C@@H](C[C@H]1[C@H](O)CC1CC(=O)NC(=O)C1)C)C
D-2613Cycloheximide Te -4.8400002 -5.217984 -5.217984 -5.436256
References:
1. Norinder, U.; Österberg, T.; Artursson, P., Theoretical calculation and prediction of Caco-2 cell permeability using MolS
2.Kulkarni, A.; Han, Y.; Hopfinger, A. J., Predicting Caco-2 cell permeation coefficients of organic molecules using memb
3.Fujiwara, S.-i.; Yamashita, F.; Hashida, M., Prediction of Caco-2 cell permeability using a combination of MO-calculatio
4.Yamashita, F.; Wanchana, S.; Hashida, M., Quantitative structure/property relationship analysis of Caco‐2 permeability
5.Yamashita, F.; Fujiwara, S.-i.; Hashida, M., The “Latent membrane permeability” concept: QSPR analysis of inter/intrala
6.Nordqvist, A.; Nilsson, J.; Lindmark, T.; Eriksson, A.; Garberg, P.; Kihlén, M., A General Model for Prediction of Caco‐
7.Ponce, Y. M.; Perez, M. C.; Zaldivar, V. R.; Diaz, H. G.; Torrens, F., A new topological descriptors based model for pred
8.Hou, T.; Zhang, W.; Xia, K.; Qiao, X.; Xu, X., ADME evaluation in drug discovery. 5. Correlation of Caco-2 permeation
9.Bergström, C. A., In silico Predictions of Drug Solubility and Permeability: Two Rate‐limiting Barriers to Oral Drug Ab
10.Refsgaard, H. H.; Jensen, B. F.; Brockhoff, P. B.; Padkjær, S. B.; Guldbrandt, M.; Christensen, M. S., In silico predict
11.Chan, E.; Tan, W.; Ho, P.; Fang, L., Modeling Caco-2 permeability of drugs using immobilized artificial membrane chr
12.Değim, Z., Prediction of permeability coefficients of compounds through Caco-2 cell monolayer using artificial neural n
13.Guangli, M.; Yiyu, C., Predicting Caco-2 permeability using support vector machine and chemistry development kit. J P
14.Jung, S. J.; Choi, S. O.; Um, S. Y.; Kim, J. I.; Choo, H. Y. P.; Choi, S. Y.; Chung, S. Y., Prediction of the permeability
15.Di Fenza, A.; Alagona, G.; Ghio, C.; Leonardi, R.; Giolitti, A.; Madami, A., Caco-2 cell permeability modelling: a neur
16.Santos‐Filho, O. A.; Hopfinger, A. J., Combined 4D‐fingerprint and clustering based membrane‐interaction QSAR
17.Castillo-Garit, J. A.; Marrero-Ponce, Y.; Torrens, F.; Garcia-Domenech, R., Estimation of ADME properties in drug disc
18.Thomas, S.; Brightman, F.; Gill, H.; Lee, S.; Pufong, B., Simulation modelling of human intestinal absorption using Cac
19.Karelson, M.; Karelson, G.; Tamm, T.; Tulp, I.; Jänes, J.; Tämm, K.; Lomaka, A.; Savchenko, D.; Dobchev, D., QSAR s
20.Paixão, P.; Gouveia, L. F.; Morais, J. A., Prediction of the in vitro permeability determined in Caco-2 cells by using art
21.Pham The, H.; González‐Álvarez, I.; Bermejo, M.; Mangas Sanjuan, V.; Centelles, I.; Garrigues, T. M.; Cabrera‐Pére
22.Shinde, R. N.; Srikanth, K.; Sobhia, M. E., Insights into the permeability of drugs and drug-likemolecules from MI-QS
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ll permeability using MolS

nic molecules using memb
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kemolecules from MI-QS
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Training setDecriptors ASA+ FASA_H vsurf_CP vsurf_Wp2 a_don a_ICM a_nF a_nO
-4.69897 134.95 0.860832 0.455154 275 1 1.216698 0 1

-4.244125 182.483 0.849757 0.43516 299.25 1 1.237976 0 1
-6.1525 193.3568 0.526634 0.047137 422.75 5 1.798633 0 5
-4.754488 265.8349 0.598938 0.135263 403.625 3 1.632106 0 1
-4.005 149.8918 0.669235 0.225759 174 2 1.429473 0 2
-5.935409 106.9944 0.346605 0.139228 202.375 2 1.746466 0 1
-4.83 136.4836 0.659972 0.065186 294.75 3 1.436424 1 5
-6.15 247.0493 0.59926 0.038058 440.75 3 1.493411 0 13
-4.9 128.7393 0.326893 0.053511 251.5 3 1.742738 0 3
-5.223299 194.4827 0.922567 0.462865 273.875 1 1.325011 0 0
-5.26 71.46597 0.759155 0.103643 342.375 2 1.606754 0 6
-5.21 211.0911 0.70536 0.103452 507.25 2 1.884184 0 3
-4.53 240.8745 0.71567 0.133259 380.625 2 1.547006 0 2
-4.48 92.74693 0.987173 1.557236 203.75 0 1.110375 0 0
-4.163171 87.11443 0.509764 0.200707 238.5 2 1.779424 0 1
-5.378171 333.6312 0.667064 0.057126 573.75 4 1.869192 0 5
-4.32 33.8154 0.776715 0.207492 102.75 2 1.238901 0 2
-4.59688 256.0172 0.76073 0.153574 367.875 1 1.383064 0 0
-4.460924 4 0.681304 0.122991 388 1 1.576066 0 1
-4.175874 237.9535 0.737936 0.221648 293.5 0 1.405639 0 0
-3.837653 173.3667 0.803736 0.171241 304 2 1.341813 0 2
-3.890535 165.7227 0.842015 0.540514 210.75 0 1.505313 0 1
-6.04201 219.0933 0.538368 0.131113 442.375 4 1.628362 0 0
-6.545757 174.821 0.388328 0.007158 332.375 8 1.510058 0 11
-4.349301 152.7059 0.814408 0.102036 295.25 2 1.380917 0 3
-4.463947 168.5636 0.893666 0.159398 336 2 1.365961 0 2
-5.948847 263.3202 0.278369 0.036722 730 4 2.014719 0 2
-6.57 420.288 0.750588 0.074529 843 6 1.53769 0 7
-6.372364 333.7279 0.539472 0.065551 662.25 4 1.848361 3 2
-5.647924 324.9402 0.516195 0.067331 705.75 5 1.836173 3 2
-6.188375 334.3028 0.525543 0.058941 707 5 1.848361 3 2
-5.741402 312.6715 0.519327 0.061627 696.25 5 1.885307 4 2
-5.147496 345.2395 0.643088 0.081964 666.125 3 1.74479 3 1
-5.943029 303.5019 0.525905 0.059371 684.875 5 1.926044 5 2
-4.370207 173.2063 0.804079 0.170979 304.25 2 1.341813 0 2
-4.738855 155.9913 0.584327 0.161681 190 3 1.505241 0 3
-4.424591 245.2038 0.815762 0.207471 310.25 1 1.369745 0 4
-3.920108 231.8665 0.899887 0.412301 297 0 1.279975 0 2
-4.4491 261.0087 0.687195 0.185623 422.625 2 1.851482 0 4
-4.38942 179.4787 0.823694 1.53423 239.625 0 1.489008 0 1
-4.497726 132.2734 0.797859 0.277977 287.75 2 1.74906 0 0
-4.70586 223.2269 0.693272 0.122916 391 3 1.943159 0 4
-4.414867 165.5791 0.784044 0.139107 372.375 3 1.465256 0 2
-4.731645 182.3363 0.761324 0.330507 295 2 1.29044 0 2
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-5.9 340.959 0.771742 0.142642 650.375 2 1.64183 0 3
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a_nPBCUT_SLOGP_2
BCUT_SMR_0
b_double b_triple chiralGCUT_PEOE_2
PEOE_VSA+0
PEOE_VSA+3
PEOE_VSA-0
0 0.671309 -2.371706 4 0 0 0.063519 169.4764 0 63.23398

0 0.653886 -2.371706 5 0 0 0.063774 137.8594 0 94.85097
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0 0.725218 -1.988477 3 0 0 0.105558 51.84256 0 0
0 0.762432 -1.846731 1 0 0 0.110756 79.04247 0 0
0 0.394641 -2.121527 2 0 0 0.056173 0 20.29951 0
0 0.50651 -2.671762 4 0 8 0.032484 189.7019 16.91704 18.01704
0 0.530952 -2.558937 1 0 10 0.053127 65.44252 140.8094 4.417079
0 0.333194 -2.215961 2 0 0 0.057136 0 20.29951 0
0 0.763639 -1.940559 0 0 0 0.094414 83.45955 0 0
0 0.19312 -2.38974 6 0 6 -0.065004 176.4507 40.19731 0
0 0.700327 -2.277444 1 0 1 0.061816 116.348 15.71031 33.82553
0 0.805915 -2.1174 2 0 0 0.079515 4.417079 0 158.085
0 0.741816 -2.59659 0 0 0 0.060826 126.468 0 81.25102
0 0.495125 -2.284231 3 0 0 0.079452 67.72499 0 0
0 0.806459 -1.98342 2 0 0 0.127261 90.23303 10.10561 75.80019
0 0.280481 -2.434426 1 0 0 -0.02649 122.0509 0 0
0 0.745399 -2.096659 0 0 0 0.06946 15.8085 0 67.65105
0 0.720661 -2.037237 1 0 0 0.103479 47.42548 0 33.82553
0 0.771635 -2.03116 0 1 0 0.108805 63.23398 0 18.01704
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0 0.43362 -2.149086 1 1 0 0.062847 0 58.68998 0
0 0.5678 -2.522866 0 0 9 0.196388 0 25.37556 0
0 0.53542 -2.394416 0 0 1 0.031087 90.43389 66.17542 33.82553
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0 0.670077 -2.434933 6 0 7 0.072003 176.102 41.95628 162.502
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0 0.768743 -2.238455 2 1 0 0.079725 67.65105 40.59901 47.42548
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0 0.768775 -2.238457 2 1 0 0.073247 99.26804 40.59901 0
0 0.717288 -2.205224 1 1 0 0.086976 115.0765 51.78957 0
0 0.788007 -2.238458 2 1 0 0.068717 83.45955 58.6407 0
0 0.642902 -2.394614 1 0 1 0.071705 92.64243 30.51699 76.83393
0 0.743022 -1.864399 1 0 0 0.150409 63.23398 0 0
0 0.721252 -2.243877 3 0 1 0.066224 65.44252 8.458519 81.25102
0 0.778233 -1.955499 2 0 0 0.071131 144.485 8.458519 0
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0 0.62365 -2.18341 2 0 0 -0.001315 115.1505 0 0
0 0.835641 -2.127644 1 0 0 0.051594 47.42548 40.59901 0
0 0.67665 -2.168585 2 0 0 0.061115 110.7334 32.71015 0
0 0.640175 -2.394238 0 0 1 0.085168 124.2594 30.51699 0
0 0.324418 -2.656691 0 0 2 -0.114527 198.8848 0 20.22557
0 0.782279 -2.466067 1 0 4 0.079278 94.85097 11.19056 178.3105
0 0.805915 -2.044228 2 0 0 0.094097 92.44157 10.10561 75.80019
0 0.47635 -2.299301 3 0 2 0.064417 29.40845 47.29857 81.25102
0 0.465361 -2.397666 3 0 2 0.064202 61.02544 47.29857 81.25102
0 0.67695 -2.307771 3 0 2 0.075631 0 47.29857 162.502
0 0.655717 -2.566008 3 0 2 0.059288 97.05951 47.29857 81.25102
0 0.577526 -2.27983 2 0 1 0.069709 29.40845 6.699551 81.25102
0 0.693967 -2.292364 2 0 1 0.076594 0 6.699551 162.502
0 0.668821 -2.565948 2 0 1 0.064465 97.05951 6.699551 81.25102
0 0.691468 -2.522928 2 0 1 0.064351 197.3242 0 49.63402
0 0.691573 -2.491899 3 0 2 0.071293 181.5157 6.699551 49.63402
0 0.691198 -2.493022 3 0 2 0.071291 181.5157 42.35798 49.63402
0 0.691643 -2.493134 3 0 2 0.071291 165.7072 0 49.63402
0 0.691662 -2.493363 3 0 1 0.071291 165.7072 0 49.63402
0 0.659493 -2.494657 3 0 1 0.061052 165.7072 35.65843 49.63402
0 0.720267 -2.493363 3 0 1 0.098156 165.7072 0 49.63402
0 0.69146 -2.522928 1 0 1 0.064347 226.7327 0 18.01704
0 0.603392 -2.630348 0 0 5 0.071032 162.502 8.458519 20.22557
0 0.527123 -2.396526 3 0 1 0.058661 183.0763 38.97551 0
0 0.642425 -2.396707 2 0 1 0.061021 124.2594 30.51699 76.83393
0 0.576651 -2.39442 0 0 1 0.078477 124.2594 30.51699 33.82553
0 0.322909 -2.593167 2 0 18 -0.078495 341.51 69.49251 0
0 0.446319 -2.228202 4 0 1 -0.050675 133.2414 57.7169 18.01704
0 0.778692 -2.328154 0 0 0 0.002618 33.82553 90.18005 0
0 0.503694 -2.362497 1 0 1 0.061622 106.2424 0 67.65105
0 0.685441 -2.372622 0 0 0 0.04546 124.0586 0 67.65105
0 0.641245 -2.396533 2 0 1 0.060336 169.4764 52.57547 29.40845
0 0.651319 -2.396357 1 0 1 0.062055 205.5104 30.51699 0
0 0.644001 -2.641878 1 0 4 0.051889 103.6851 44.11695 45.21695
0 0.8705 -1.820402 2 0 0 0.107241 49.63402 28.21914 35.80159
0 0.674987 -2.469169 1 0 0 0.065246 67.65105 0 53.81863
0 0.65872 -2.456388 3 0 1 0.094062 99.34198 9.020845 0
0 0.642808 -2.503117 3 0 1 0.032601 128.7504 9.020845 0
0 0.642785 -2.511119 3 0 1 0.032503 144.5589 9.020845 0
0 0.642781 -2.515952 3 0 1 0.032429 160.3674 9.020845 0
0 0.524818 -2.658373 1 0 7 -0.01929 112.868 0 0
0 0.609104 -2.569983 4 0 2 0.084621 146.6935 33.69861 0
0 0.440059 -2.393543 2 0 1 -0.061666 199.8815 51.78957 0
0 0.408304 -2.480504 0 0 2 -0.107128 112.868 142.6337 4.417079
0 0.62531 -2.488823 3 0 2 0.068037 90.43389 18.04169 0
0 0.768998 -1.919137 2 0 0 0.077448 81.25102 0 0
0 0.652869 -2.273283 0 0 1 0.150458 49.63402 25.37556 0
0 0.818347 -1.979143 4 0 0 0.058222 51.61009 24.79052 0
0 0.496991 -2.230018 4 0 1 -0.028492 153.078 57.7169 18.01704
0 0.587803 -2.338903 2 0 2 0.020276 99.03557 35.65843 33.82553
0 0.535128 -2.696108 4 0 12 0.070087 239.336 8.458519 18.01704
0 0.495667 -2.398568 8 0 2 0.056761 0 82.20187 19.9931
0 0.635832 -2.579886 2 0 5 0.058823 146.6935 42.15713 81.25102
0 0.590862 -2.390523 3 0 3 0.068662 58.8169 15.37516 81.25102
0 0.571561 -2.327264 4 0 4 0.17315 31.66066 8.458519 43.62485
0 0.563618 -2.332703 4 0 1 0.024028 123.6695 57.7169 99.26804
0 0.334842 -2.466917 2 0 0 -0.093912 156.947 51.78957 0
0 0.512719 -2.746081 2 0 21 0.080421 282.3444 81.26811 2.20854
0 0.793663 -2.502968 1 0 0 0.090706 146.6935 0 2.20854
0 0.526474 -2.671849 4 0 13 0.073857 189.7019 25.37556 18.01704
0 0.508859 -2.671849 5 0 13 0.076234 189.7019 25.37556 18.01704
0 0.700327 -2.277444 1 0 1 0.061816 116.348 15.71031 33.82553
0 0.789791 -1.852445 1 0 0 0.104438 97.05951 11.19056 0
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0 0.773477 -2.25945 2 0 0 0.068339 180.5191 33.89946 0
0 0.581612 -2.550282 1 0 11 0.120955 110.6595 33.83408 0
0 0.742448 -2.431023 4 0 0 0.066352 112.868 0 0
0 0.441904 -2.301868 0 0 0 0.027316 126.468 0 47.42548
0 0.805915 -1.972265 0 0 0 0.092917 41.7226 0 0
0 0.617582 -2.455005 1 0 0 0.064568 193.9605 29.86623 82.26727
0 0.658655 -2.476922 0 0 0 0.0657 257.1945 29.86623 131.9013
0 0.539585 -2.558892 6 0 6 0.062384 313.9614 33.49776 0
0 0.674038 -2.427804 5 0 5 0.068741 282.3444 68.81815 49.40155
0 0.740424 -1.979769 2 0 0 0.087713 140.9907 6.699551 0
0 0.756211 -2.068482 1 0 0 0.068431 170.3991 9.020845 18.01704
0 0.74186 -2.068515 1 0 0 0.074286 176.102 0 18.01704
0 0.763117 -2.068475 1 0 0 0.068541 170.3991 15.7204 18.01704
0 0.746942 -2.068508 1 0 0 0.074395 176.102 6.699551 18.01704
0 0.747781 -2.06851 1 0 0 0.066593 160.2935 15.7204 18.01704
0 0.741396 -2.213918 6 0 1 0.068731 209.9275 98.31592 0
0 0.743783 -1.866288 0 0 0 0.086442 115.0765 0 0
0 0.656201 -2.583632 1 0 3 0.060802 237.1274 8.458519 81.25102
0 0.677716 -2.54907 2 0 1 0.080615 166.9191 0 33.82553
0 0.661306 -2.582412 2 0 2 0.082071 157.8102 0 49.63402
0 0.662088 -2.593702 2 0 2 0.087964 173.6187 0 49.63402
0 0.676515 -2.388845 2 0 2 0.08855 196.3276 0 15.8085
0 0.50912 -2.38765 4 0 4 0.064062 61.02544 45.67506 0
0 0.50912 -2.38765 4 0 4 0.064062 61.02544 45.67506 0
0 0.805915 -1.951484 1 0 0 0.083391 63.23398 35.65843 0
0 0.805292 -2.261693 1 0 0 0.083391 108.4509 22.05847 0
0 0.80459 -2.331736 1 0 0 0.083391 124.2594 22.05847 0
0 0.804229 -2.443247 1 0 0 0.083391 187.4934 22.05847 45.21695
0 0.440099 -2.2064 5 0 0 0.036759 124.2594 16.91704 18.01704
0 0.780738 -2.000228 1 0 0 0.038898 64.77671 31.07932 0
0 0.821316 -2.043463 0 1 0 0.15709 49.63402 24.79052 15.8085
0 0.716411 -2.041767 0 0 0 0.063386 65.44252 24.79052 79.04247
0 0.720827 -2.040776 0 1 0 0.067774 112.868 24.79052 15.8085
0 0.715998 -2.043783 1 0 0 0.080626 97.05951 24.79052 31.61699
0 0.745842 -2.056936 0 0 0 0.072682 107.1651 24.79052 0
0 0.805915 -2.038369 1 0 0 0.134251 49.63402 20.29951 31.61699
0 0.805915 -2.070893 1 0 0 0.099634 18.01704 20.29951 65.44252
0 0.732534 -2.035303 1 0 0 0.137839 47.42548 0 33.82553
0 0.749301 -2.04878 1 0 0 0.137748 33.82553 24.79052 31.61699
0 0.708456 -2.046207 1 0 0 0.067378 97.05951 24.79052 31.61699
0 0.725874 -2.099716 0 0 0 0.065426 65.44252 24.79052 65.44252
0 0.726564 -2.046814 0 0 0 0.065747 112.868 24.79052 15.8085
0 0.716439 -2.083078 0 0 0 0.064419 80.03914 24.79052 65.44252
0 0.677888 -2.354684 4 0 3 0.069289 0 20.09865 243.753
0 0.679958 -2.325157 4 0 3 0.076863 0 53.99812 243.753
0 0.629247 -2.351498 0 0 0 -0.010289 79.04247 35.65843 33.82553
0 0.666843 -2.413438 0 0 0 0.004753 31.61699 0 0
0 0.790448 -2.266854 0 0 2 0.057982 87.87663 0 31.61699
0 0.123 -2.501468 2 0 0 -0.110651 106.2424 0 0
0 0.29847 -2.504101 2 0 1 -0.000681 106.2424 0 0
0 0.488161 -2.489456 1 0 0 -0.06692 79.04247 0 0
0 0.822955 -2.325776 1 0 1 0.074403 65.44252 20.29951 67.65105
0 0.781317 -2.470507 2 0 0 0.083468 205.5104 0 8.834159
0 0.804368 -2.238893 1 0 1 0.075127 112.868 8.458519 79.04247
0 0.529442 -2.553161 9 0 9 0.039666 275.7188 52.57547 31.61699
0 0.668693 -2.427562 3 0 7 0.079448 65.44252 86.27408 225.736
0 0.670418 -2.4266 3 0 7 0.079448 65.44252 99.87403 225.736
0 0.668772 -2.427563 3 0 7 0.079448 65.44252 65.97457 225.736
0 0.613176 -2.552832 1 0 10 0.075192 65.44252 160.57 40.21867
0 0.733911 -2.531367 1 0 1 0.087045 144.485 19.64908 0
0 0.68234 -2.531367 1 0 1 0.036051 94.85097 81.857 0
0 0.70292 -2.574988 0 0 1 0.060038 67.65105 76.58009 170.804
0 0.636156 -2.535149 3 0 1 0.062751 132.4278 11.19056 18.01704
0 0.659778 -2.535075 3 0 1 0.050524 103.7591 33.24904 31.61699
0 0.636072 -2.454146 3 0 1 0.050031 103.7591 33.24904 49.63402
0 0.636072 -2.454147 3 0 2 0.049701 133.1675 33.24904 49.63402
0 0.600238 -2.454148 3 0 1 0.047732 124.0586 11.19056 69.8596
0 0.649949 -2.530676 4 0 1 0.051861 36.03407 33.24904 117.2851
0 0.649892 -2.453482 4 0 1 0.051859 51.84256 33.24904 117.2851
0 0.664476 -2.530675 4 0 1 0.05215 67.65105 33.24904 83.45955
0 0.664475 -2.453482 4 0 1 0.052148 83.45955 33.24904 83.45955
0 0.594209 -2.530677 4 0 1 0.053842 47.42548 11.19056 139.7192
0 0.654984 -2.453482 4 0 1 0.053935 94.85097 11.19056 105.8937
0 0.686096 -2.291409 3 0 0 0.059926 0 71.31686 162.502
0 0.739016 -2.181033 3 0 0 0.083602 0 0 162.502
0 0.39019 -2.702815 0 0 12 -0.098468 352.5527 25.37556 0
0 0.451693 -2.239075 2 0 1 -0.047296 92.64243 105.1509 0
0 0.123 -2.454984 1 0 0 -0.107038 140.0679 35.65843 61.02544
0 0.31657 -2.455292 1 0 0 0.040062 161.5489 0 61.02544
0 0.289689 -2.466017 1 0 0 -0.033305 140.0679 0 61.02544
0 0.575324 -2.422488 3 0 1 0.05231 97.05951 30.51699 31.61699
0 0.648013 -2.478826 2 0 2 0.085043 128.6765 30.51699 31.61699
0 0.523951 -2.490587 1 0 2 0.073733 158.085 30.51699 2.20854
0 0.831036 -1.997555 2 0 0 0.179564 33.82553 52.57547 0
0 0.639653 -2.04399 2 0 0 -0.037337 33.82553 106.9753 0
0 0.820593 -2.004597 2 0 0 0.158491 65.44252 52.57547 0
0 0.625691 -2.048716 2 0 0 0.059677 49.63402 140.8094 0
0 0.865577 -1.98294 2 0 0 0.209832 49.63402 50.75112 0
0 0.539585 -2.558892 6 0 6 0.062384 313.9614 33.49776 0
0 0.769521 -1.926928 3 0 0 0.069755 126.468 11.19056 0
0 0.606299 -2.485594 3 0 3 0.052403 122.0945 57.7169 158.7014
0 0.436871 -2.485767 4 0 3 0.034784 183.12 120.3744 158.7014
0 0.361399 -2.486779 4 0 3 0.03965 210.3199 76.25744 158.7014
0 0.476247 -2.48678 4 0 3 0.048155 257.7017 76.25744 115.0765
0 0.67279 -2.395829 4 0 5 0.06926 241.5445 34.2457 31.61699
0 0.660627 -2.395829 4 0 5 0.064408 225.736 69.90413 31.61699
0 0.592785 -2.395829 4 0 5 0.050558 212.21 89.66475 31.61699
0 0.676282 -2.395829 4 0 5 0.064132 209.9275 69.90413 31.61699
0 0.655744 -2.395829 4 0 5 0.06435 241.5445 69.90413 31.61699
0 0.626336 -2.395829 4 0 5 0.059753 225.736 105.5626 31.61699
0 0.655874 -2.415424 4 0 5 0.064243 257.353 69.90413 31.61699
0 0.662065 -2.395829 4 0 5 0.064127 225.736 69.90413 31.61699
0 0.686053 -2.399064 4 0 5 0.076009 241.5445 69.90413 31.61699
0 0.612433 -2.362541 1 0 1 0.066204 106.2424 0 67.65105
0 0.761273 -2.040705 2 0 0 0.08801 99.26804 8.458519 31.61699
0 0.576489 -2.452421 3 0 1 -0.069684 45.21695 31.07932 0
1 0.595351 -2.218741 0 0 0 0.005342 126.0789 0 0
0 0.805915 -2.309669 1 0 0 0.086288 207.719 0 36.03407
0 0.441314 -2.271931 4 0 1 -0.039911 97.13344 101.8339 33.82553
0 0.467998 -2.342929 1 0 1 -0.004832 79.04247 90.96594 0
0 0.549322 -2.467227 1 0 0 -0.022662 299.1495 30.51699 31.61699
0 0.50614 -2.319369 1 0 0 -0.074021 65.44252 149.3333 31.61699
0 0.740183 -2.395487 1 0 0 0.062575 128.6765 0 24.64265
0 0.736676 -2.401518 1 0 0 0.067445 63.23398 0 169.1276
0 0.741974 -2.481984 3 0 4 0.048246 113.6638 18.56413 71.30918
PEOE_VSA-2
PEOE_VSA-3
PEOE_VSA-6
PEOE_VSA_FPNEG
PEOE_VSA_HYD
PEOE_VSA_PPOS
SlogP_VSA0
SlogP_VSA3
SlogP_VSA7
SMR_VSA2
0 0 0 0.063948 268.8183 12.94953 18.01075 18.43958 105.8591 22.42155

0 0 0 0.063948 268.8183 12.94953 18.01075 18.43958 141.1455 22.42155
51.07003 13.56692 0 0.148133 219.4296 47.30711 76.29317 25.38523 70.57274 43.39598
0 0 0 0.142416 137.1831 12.94953 50.90794 0 107.7582 18.01075
13.56692 0 0 0.110217 94.81793 14.7085 0 25.38523 88.21592 25.38523
17.74249 5.682576 0 0.113226 77.62403 28.63111 18.01075 18.43958 31.67197 49.68272
0 0 0 0.238113 224.636 30.51699 76.15568 20.92626 52.92955 13.23239
0 13.56692 17.52629 0.138932 302.5626 89.35099 120.1552 64.83663 70.57274 8.821592
31.30941 0 0 0.168953 85.50838 47.95754 32.89719 62.26438 0 25.38523
0 0 0 0.069034 153.2662 0 0 0 114.8645 16.78553
0 0 0 0.177473 352.2459 77.69719 36.0215 0 0 36.0215
0 5.682576 0 0.144518 252.6996 17.13413 34.41575 0 105.8591 4.675048
0 5.682576 0 0.141822 168.1846 30.39007 36.0215 0 176.4318 36.0215
0 0 0 0 248.318 0 0 36.87916 88.21592 0
0 5.682576 0 0.115984 133.7672 12.94953 36.0215 0 17.64319 36.0215
64.42552 13.56692 5.682576 0.055321 309.8144 18.8931 25.38523 25.38523 193.6462 26.93596
13.56692 0 0 0.081678 137.8263 14.7085 0 25.38523 0 29.79602
17.74249 0 0 0.056694 189.0996 0 32.89719 0 122.6446 0
17.74249 0 0 0.12063 168.8001 12.94953 32.89719 0 122.6446 0
0 17.74249 0 0.056694 189.0996 0 0 47.6611 122.6446 0
0 0 2.503756 0.079679 251.2594 0 54.39587 39.36584 88.21592 18.01075
0 0 0 0.068494 171.558 12.94953 3.001792 0 105.8591 3.001792
25.44319 17.74249 0 0.08618 200.5518 40.47209 36.0215 82.90542 16.78553 52.80703
0 13.56692 7.511268 0.398368 38.94248 115.8266 203.0818 62.77877 0 0
0 0 5.007512 0.084221 263.7594 0 54.39587 60.2921 70.57274 18.01075
0 0 2.503756 0.083148 239.868 0 54.39587 39.36584 128.6482 18.01075
55.2456 0 17.74249 0.099026 215.6914 49.14061 129.983 17.23356 15.81601 0
17.74249 0 0 0.150275 581.1252 84.39674 112.3147 36.87916 268.936 70.81778
35.48498 47.24234 0 0.102951 319.5128 52.92278 50.90794 105.4665 137.1023 60.62781
35.48498 47.24234 0 0.094228 303.3251 52.92278 71.53302 105.4665 155.1743 81.25289
35.48498 47.24234 0 0.104769 312.3071 52.92278 71.53302 105.4665 119.4591 81.25289
35.48498 47.24234 0 0.122905 296.5374 52.92278 71.53302 105.4665 137.5311 90.37391
0 47.24234 0 0.104557 348.9949 15.18273 50.90794 66.10068 140.7166 28.95584
35.48498 47.24234 0 0.150855 289.7498 52.92278 71.53302 105.4665 119.8879 99.49493
0 0 2.503756 0.079679 251.2594 0 54.39587 39.36584 88.21592 18.01075
13.56692 13.56692 0 0.104918 101.0349 14.7085 25.38523 25.38523 70.57274 25.38523
0 13.56692 0 0.105994 235.27 14.7085 10.99989 25.38523 164.0321 25.38523
0 0 2.503756 0.078798 187.8776 0 10.99989 0 181.6753 0
0 19.2495 0 0.176069 222.7707 17.13413 0 25.38523 145.9601 26.93596
0 0 0 0.052838 230.248 12.94953 3.001792 0 88.21592 3.001792
0 0 0 0.087131 162.9274 15.68157 18.01075 36.87916 52.92955 18.01075
5.682576 13.56692 0 0.171415 235.166 12.64312 0 25.38523 87.78709 26.93596
0 0 2.503756 0.112135 217.2331 0 54.39587 39.36584 92.5042 34.79628
0 13.56692 0 0.044923 288.4344 0 50.77045 36.87916 52.92955 0
18.84208 0 0 0.082975 415.4598 34.35758 83.66764 18.43958 234.0785 16.66301
68.60109 13.56692 5.682576 0.052568 329.7985 17.13413 58.28241 0 193.6462 1.550734
0 0 0 0.192641 203.175 38.8486 54.03225 0 88.21592 54.03225
0 0 0 0.174262 234.792 38.8486 54.03225 0 88.21592 58.44305
0 0 0 0.157172 270.826 38.8486 54.03225 0 176.4318 54.03225
0 0 0 0.157172 270.826 38.8486 54.03225 0 88.21592 58.44305
0 0 0 0.155694 182.8755 25.89906 36.0215 18.43958 88.21592 36.0215
0 0 0 0.122248 250.5265 25.89906 36.0215 18.43958 176.4318 36.0215
0 0 0 0.122248 250.5265 25.89906 36.0215 18.43958 88.21592 40.4323
43.56018 0 0 0.100748 378.5429 28.3247 49.30219 36.87916 230.8929 54.03849
57.12711 0 0 0.127237 362.7014 43.0332 49.30219 43.82481 230.8929 75.01292
43.56018 0 0 0.125958 384.7929 43.0332 49.30219 18.43958 230.8929 49.6277
57.12711 0 0 0.127237 362.7014 43.0332 49.30219 62.26438 230.8929 79.42372
57.12711 0 0 0.127237 362.7014 43.0332 49.30219 62.26438 230.8929 79.42372
43.56018 0 0 0.125958 384.7929 43.0332 49.30219 36.87916 230.8929 54.03849
39.38462 0 0 0.124529 372.8097 43.0332 37.03008 62.26438 230.8929 125.6529
25.8177 0 0 0.106501 365.2914 17.13413 49.30219 36.87916 199.221 22.36653
0 13.56692 0 0.059825 213.2116 0 50.77045 0 52.92955 8.821592
0 0 2.503756 0.143194 313.843 27.65803 29.01064 39.36584 52.92955 22.42155
0 0 2.503756 0.074856 285.085 14.7085 29.01064 39.36584 88.21592 22.42155
0 0 5.007512 0.078695 283.985 0 54.39587 81.21835 70.57274 22.42155
0 0 15.02254 0.155673 535.5192 61.04254 126.9261 0 0 17.64319
0 5.682576 0 0.091559 289.487 29.417 18.01075 20.92626 52.92955 18.01075
18.84208 0 0 0.177252 176.6979 49.58104 25.38523 0 120.0717 18.24204
13.56692 0 0 0.062249 189.6689 14.7085 0 25.38523 70.57274 29.79602
0 0 0 0 300.1075 0 3.124314 36.87916 141.1455 3.124314
0 0 5.007512 0.078928 297.5849 14.7085 40.01053 60.2921 88.21592 22.42155
0 0 2.503756 0.077583 273.6935 14.7085 29.01064 39.36584 128.6482 22.42155
0 0 2.503756 0.073113 275.7752 0 36.38511 36.87916 110.1474 8.821592
0 13.56692 0 0.10306 205.7585 30.39007 58.28241 0 108.749 0
0 0 0 0.077102 290.7675 36.30296 3.124314 92.19789 109.1779 3.124314
13.56692 0 0 0.151336 227.6435 23.16702 24.25938 80.70396 52.50073 58.76562
13.56692 0 0 0.114979 277.3515 23.16702 6.248628 99.14354 52.50073 40.75487
13.56692 0 0 0.109864 293.1599 23.16702 6.248628 99.14354 52.50073 40.75487
13.56692 0 0 0.105185 308.9684 23.16702 6.248628 99.14354 52.50073 40.75487
0 7.23347 2.503756 0.115286 167.527 30.52554 0 0 0 17.64319
49.0519 5.682576 0 0.100662 311.8336 51.79812 54.03225 62.26438 102.2447 82.60305
8.075207 15.10362 2.503756 0.111004 413.49 17.13413 27.40489 57.80542 52.92955 17.95573
0 0 10.01502 0.074573 326.4784 28.30846 91.38455 22.98411 41.65752 4.410796
13.56692 0 0 0.174205 245.2979 23.16702 57.15657 62.26438 17.21436 67.88664
0 0 0 0.117909 105.518 14.7085 10.99989 0 88.21592 0
0 27.13384 0 0.109626 156.3424 0 94.16643 18.43958 52.92955 18.01075
33.32754 0 0 0.133074 186.1287 27.65803 0 25.38523 87.78709 26.93596
0 5.682576 0 0.093622 281.7507 29.417 26.36373 20.92626 70.57274 77.57194
19.76062 0 2.503756 0.077695 345.4292 36.11655 14.1242 36.87916 141.1455 4.675048
0 0 5.007512 0.17036 312.137 54.79256 101.5409 0 72.63059 13.23239
53.63384 5.682576 0 0.18699 261.1493 108.8646 68.79617 59.85236 15.81601 61.28421
6.512799 0 32.01652 0.189425 414.3469 52.14214 86.79195 17.23356 122.2158 66.03942
33.32754 0 0 0.155508 204.5791 47.30711 18.01075 25.38523 88.21592 43.39598
0 5.682576 2.503756 0.265841 111.9347 82.31512 94.16643 20.92626 52.37026 18.01075
0 5.682576 0 0.068437 408.0917 29.417 26.36373 39.36584 158.7887 77.57194
0 15.10362 2.503756 0.120295 376.0803 17.13413 29.01064 94.68457 52.92955 19.56149
0 0 15.02254 0.177376 454.4305 67.29252 152.3114 20.92626 17.64319 17.64319
0 0 0 0.115808 268.3286 12.94953 0 36.87916 145.4338 25.90655
0 0 5.007512 0.278036 233.0945 92.65952 152.3114 41.85252 52.92955 13.23239
13.56692 0 5.007512 0.265096 262.4699 85.30955 126.9261 46.31149 52.92955 38.61762
0 5.682576 0 0.144518 252.6996 17.13413 34.41575 0 105.8591 4.675048
35.48498 0 0 0.080273 184.1332 11.19056 32.89719 0 164.1184 48.4575
31.30941 0 0 0.141776 67.41741 14.7085 32.89719 25.38523 0 25.38523
31.30941 27.13384 0 0.077182 147.5024 14.7085 83.66764 25.38523 52.92955 25.38523
0 13.56692 2.503756 0.071157 201.3176 8.458519 61.77034 18.43958 70.57274 4.410796
0 0 5.007512 0.283944 272.07 54.79256 203.0818 41.85252 17.64319 13.23239
53.22747 5.682576 0 0 126.709 31.36315 65.79437 0 31.67197 31.67197
35.48498 11.36515 2.503756 0.122374 201.3727 69.88909 65.79437 41.85252 16.78553 4.410796
0 0 2.503756 0.103128 485.1484 38.8486 54.03225 115.6108 162.1074 62.85384
0 0 0 0.154338 240.2089 27.65803 33.73821 20.92626 95.68977 59.56118
0 0 2.503756 0.139515 239.9419 12.94953 54.39587 39.36584 70.57274 18.01075
18.84208 0 0 0.020664 269.317 0 0 0 143.9022 0
5.682576 13.56692 0 0.180982 227.816 4.184601 0 25.38523 103.6031 26.93596
0 0 7.511268 0.089598 301.0241 28.63111 58.02128 94.68457 40.00347 3.124314
0 0 0 0.076513 232.3361 0 18.01075 0 70.57274 18.01075
18.84208 5.682576 0 0 195.7372 15.68157 65.79437 0 58.87188 0
0 0 0 0.208596 226.8445 30.51699 76.15568 20.92626 52.92955 17.64319
0 0 2.503756 0.00628 396.194 0 10.99989 42.55141 250.1902 3.185575
17.74249 0 0 0.177581 513.3263 84.39674 148.3362 36.87916 268.936 106.8393
17.74249 0 0 0.163418 547.2258 84.39674 130.3254 36.87916 268.936 88.82853
17.74249 0 0 0.163418 547.2258 84.39674 130.3254 36.87916 268.936 88.82853
17.74249 0 0 0.163418 547.2258 84.39674 130.3254 36.87916 268.936 88.82853
17.74249 0 0 0.150661 254.6691 38.8486 68.91869 0 176.4318 36.0215
17.74249 0 0 0.148098 358.4281 51.79812 86.92944 0 264.6478 54.03225
17.74249 0 0 0.128753 392.3276 51.79812 68.91869 0 264.6478 36.0215
35.48498 0 0 0.091928 213.3408 11.19056 32.89719 0 163.7508 65.24303
17.74249 5.682576 0 0.120523 263.9384 19.19951 18.01075 20.92626 163.7508 83.25378
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24.25529 5.682576 32.01652 0.17777 222.7265 54.76862 54.03225 71.34628 52.92955 30.25608
8.075207 18.84208 0 0.166453 258.5541 70.34464 37.54006 36.87916 57.0447 46.66108
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17.74249 17.59121 2.503756 0.230588 110.4172 87.36845 76.29317 39.36584 17.21436 18.01075
17.74249 17.59121 2.503756 0.185064 193.9507 67.06895 76.29317 20.92626 17.21436 22.42155
17.74249 17.59121 2.503756 0.178285 281.9013 80.01848 94.30392 20.92626 105.4303 40.4323
13.56692 27.13384 0 0.156516 123.0603 23.16702 76.15568 25.38523 52.92955 25.38523
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27.13384 54.26769 0 0.120037 264.1377 52.58402 101.5409 50.77045 105.8591 50.77045
35.48498 13.56692 0 0.123016 456.6112 51.79812 127.2011 18.43958 216.0065 52.80703
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5.682576 17.74249 0 0.075478 432.8003 28.97512 3.124314 102.9798 138.5725 8.657017
18.84208 0 0 0 148.8852 0 32.77467 0 92.93302 0
49.0519 0 0 0.10445 297.169 51.79812 36.0215 96.32553 155.1743 60.18151
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13.56692 0 0 0.153926 219.1513 63.32501 18.01075 43.82481 0 47.80677
17.74249 0 0 0.140918 233.9188 28.63111 65.79437 0 110.1474 18.24204
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15.72914 5.682576 2.503756 0.127155 302.4775 75.34103 61.45667 20.92626 140.7166 32.10127
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15.72914 5.682576 2.503756 0.122675 318.286 75.34103 61.45667 20.92626 123.0735 32.10127
15.72914 5.682576 2.503756 0.121999 320.7707 75.34103 61.45667 20.92626 123.0735 32.10127
15.72914 5.682576 2.503756 0.118896 332.546 75.34103 61.45667 20.92626 123.0735 35.15638
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32.01652 17.74249 16.07068 0.04566 408.0575 32.49306 49.40466 70.64521 180.7201 17.95573
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32.01652 0 16.07068 0.074579 376.8278 32.49306 49.40466 22.98411 180.7201 27.07675
32.01652 0 18.57443 0.048742 427.7324 32.49306 49.40466 22.98411 180.7201 17.95573
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32.01652 0 13.56692 0.075027 341.7071 54.55153 63.79 22.98411 198.3633 17.95573
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9.42104 0 2.503756 0.072779 351.6909 25.89906 28.88812 0 105.8591 17.88823
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13.56692 5.682576 2.503756 0.061435 230.8091 14.7085 0 46.31149 73.75832 25.38523
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31.30941 0 0 0.261637 272.6001 145.9542 140.9617 62.26438 92.5042 150.2353
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32.01652 5.682576 18.57443 0.097541 550.5424 30.08366 56.41552 18.43958 131.9057 47.64814
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32.01652 0 18.57443 0.096994 554.171 30.08366 56.41552 18.43958 112.4354 47.64814
32.01652 9.42104 18.57443 0.088811 555.4855 30.08366 56.41552 18.43958 130.1185 47.64814
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13.56692 27.13384 7.511268 0.218315 198.0699 71.7096 148.9259 25.38523 128.7457 25.38523
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35.72591 9.42104 0 0.082499 276.8791 28.24501 10.99989 0 175.1454 9.81737
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35.72591 5.682576 0 0.106698 245.7082 51.59844 10.99989 0 156.1038 9.81737
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13.56692 5.682576 0 0.080536 419.576 45.09857 21.13507 117.5831 141.1455 54.03256
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13.56692 0 0 0.081081 416.1758 45.09857 3.124314 136.0227 141.1455 31.61101
13.56692 0 2.503756 0.081091 422.4258 67.15704 14.1242 156.949 141.1455 31.61101
13.56692 0 0 0.082942 404.9114 45.09857 3.124314 99.14354 158.7887 31.61101
35.48498 13.56692 0 0.075523 459.3694 38.8486 91.1796 0 141.1455 4.410796
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49.75901 0 9.42104 0.081247 208.8847 4.184601 32.89719 0 70.57274 1.550734
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31.30941 0 0 0.162796 209.0434 42.36653 50.90794 25.38523 88.21592 43.39598
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13.56692 13.56692 0 0.084305 132.6519 14.7085 25.38523 25.38523 88.21592 25.38523
31.30941 0 0 0.164431 110.225 27.65803 32.89719 62.26438 0 25.38523
13.56692 0 0 0.05177 441.9493 14.7085 0 25.38523 267.4658 25.38523
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39.38462 0 0 0.133203 390.0489 31.84263 34.41575 62.26438 230.8929 97.43447
25.8177 0 0 0.10809 405.8905 17.13413 34.41575 36.87916 230.8929 72.04925
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17.74249 0 5.682576 0.169193 271.9496 26.64795 82.19937 0 110.1474 34.64703
27.13384 94.96845 2.503756 0.1054 448.6076 75.75104 188.6965 50.77045 211.7182 50.77045
35.48498 13.56692 0 0.130112 424.9943 51.79812 127.2011 18.43958 251.2929 52.80703
35.48498 13.56692 0 0.124561 571.7617 64.74766 145.2119 18.43958 216.0065 70.81778
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13.56692 5.682576 0 0.154126 183.6323 27.65803 18.01075 25.38523 145.8626 60.18151
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13.56692 0 0 0.111866 416.1378 14.7085 50.77045 25.38523 35.28637 43.02841
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27.13384 0 0 0.143642 403.7266 55.31606 36.0215 50.77045 52.92955 103.5775
32.01652 0 18.57443 0.10796 488.4523 30.08366 56.41552 18.43958 147.2929 47.64814
32.01652 0 18.57443 0.097368 551.6863 30.08366 56.41552 18.43958 112.4354 47.64814
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31.30941 0 2.503756 0.134572 192.7854 34.35758 50.90794 46.31149 88.21592 43.39598
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57.25551 0 2.503756 0.037583 344.0255 22.38112 65.79437 41.85252 193.7006 0
32.01652 13.56692 5.682576 0.055364 311.3049 17.13413 3.001792 43.82481 128.3169 34.34855
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17.74249 0 23.42507 0.168432 272.9834 27.23974 65.79437 3.185575 127.7906 21.42761
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13.56692 0 0 0.071569 482.897 45.09857 3.124314 136.0227 123.5023 28.50954
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13.56692 13.56692 0 0.082053 137.069 14.7085 25.38523 25.38523 111.005 25.38523
35.48498 5.682576 2.503756 0.104297 200.1811 56.93956 83.80512 41.85252 19.54228 18.01075
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35.48498 5.682576 2.503756 0.089509 247.6066 56.93956 83.80512 41.85252 19.54228 22.42155
13.56692 0 0 0.062249 189.6689 14.7085 0 25.38523 70.57274 29.79602
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13.56692 0 0 0.111028 202.5445 14.7085 0 25.38523 158.7887 25.38523
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18.84208 5.682576 0 0 195.7372 15.68157 65.79437 0 58.87188 0
31.30941 27.13384 0 0.077182 147.5024 14.7085 83.66764 25.38523 52.92955 25.38523
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31.30941 0 0 0.083057 135.0685 14.7085 32.89719 25.38523 88.21592 25.38523
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17.74249 11.90864 23.42507 0.166076 278.1043 27.23974 65.79437 3.185575 110.1474 30.54863
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53.22747 5.682576 0 0 126.709 31.36315 65.79437 0 31.67197 31.67197
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27.16353 15.10362 7.511268 0.028113 429.2548 26.87214 47.02139 134.0504 156.2701 3.124314
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13.56692 54.26769 0 0.093827 248.3622 37.87552 101.5409 25.38523 123.5023 25.38523
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33.32754 0 0 0.133074 186.1287 27.65803 0 25.38523 87.78709 26.93596
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60.92817 17.74249 0 0.074591 206.0895 75.91428 101.8159 82.90542 15.81601 36.0215
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35.48498 5.682576 2.503756 0.09395 231.7981 56.93956 83.80512 41.85252 19.54228 22.42155
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37.50311 19.2495 0 0.157719 398.6053 85.04716 148.3362 35.67314 158.7887 90.05376
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35.48498 0 0 0.226585 328.6921 131.2457 173.8589 55.31873 92.5042 124.85
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SMR_VSA3weinerPath
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22.72204 1551
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89.58091 5464
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26.15847 3439
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26.15847 3746
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11.14951 1244
14.33509 1942
11.14951 1942
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14.33509 4368
14.33509 4696
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14.33509 1988
14.33509 2243
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14.80015 2141
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39.91719 14132
39.91719 14163
39.91719 14123
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21.50263 4737
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6.468649 2110
6.468649 1482
6.468649 2880
25.82714 1876
6.468649 2035
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14.06502 1853
7.398223 2620
32.28822 7234
32.28822 9633
14.76392 1540
11.94591 4153
14.76392 1937
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37.83172 1730
35.26568 2345
28.09814 987
32.08011 1653
39.24765 4113
20.14108 321
13.67243 117
36.99909 2770
37.09918 8694
135.6941 13024
142.1627 13628
107.7616 8181
73.36054 4030
13.67243 185
32.98088 1732
32.98088 1786
34.94124 1348
16.85801 4037
41.10276 3925
29.71161 6390
8.525945 5872
8.525945 8332
8.525945 9073
0 42
3.185575 64
5.243428 42
0 42
6.37115 264
0 27
0 198
34.2736 1459
22.10144 948
22.10144 888
22.10144 694
22.10144 670
27.34486 788
22.54407 3731
0 182
46.80345 2701
14.80015 2916
15.02817 5029
8.526503 1362
14.76392 1394
68.12229 1044
17.32307 502
24.91944 3188
30.16287 3799
28.10502 3477
28.42005 3477
24.91944 3477
22.10144 3843
0 504
49.48513 4070
33.19841 3751
29.69781 3751
32.88338 4426
32.88338 5148
27.63995 3534
9.924292 6205
8.525945 5317
12.50791 10344
12.50791 9520
11.71152 10608
22.59152 3414
21.1713 1994
14.33509 1263
29.42774 1750
10.35312 825
12.68104 1033
106.3889 13227
22.10144 792
62.97118 2712
37.83172 2059
14.16876 2643
10.45062 663
6.257354 559
91.39372 11724
22.49402 3398
19.57852 1517
27.63995 1033
19.11345 8810
19.11345 5239
26.04717 1398
16.82177 1362
42.02509 6641
19.73146 9037
23.71343 10809
26.899 10152
30.39961 10598
30.08458 10598
27.34486 856
27.34486 767
62.87368 2622
61.74596 2888
27.34486 747
32.58829 1018
37.83172 1136
106.6339 6816
22.10144 694
56.50253 2657
57.63026 2349
13.85373 4866
17.0393 4475
17.0393 4162
17.0393 5251
20.22487 5251
9.556725 2030
9.556725 2248
9.442929 1351
9.127897 1542
11.18575 2193
11.18575 2193
13.53869 1735
18.35329 4320
9.127897 1866
11.18575 2113
12.31347 2049
21.04121 2874
5.513495 5522
5.513495 5838
5.513495 4752
7.571348 5584
9.127897 4878
26.74606 4556
6.686182 805
3.185575 846
11.88465 5416
0.929574 535
21.1713 529
8.000176 109
11.14951 1321
8.429003 670
69.68488 3056
8.429003 211
8.429003 213
3.981969 192
11.88465 5229
7.167543 900
3.185575 554
7.167543 947
10.35312 4884
10.35312 4162
27.65989 1137
14.33509 1561
19.41219 819
9.871757 643
18.92967 1076
15.69405 765
22.02896 959
10.18679 706
22.10144 946
23.42415 271
39.91719 14552
21.50263 4946
11.38019 2299
32.28822 10217
14.76392 2106
81.69204 11322
30.72803 7778
41.08115 14444
136.9193 13764
32.89719 5337
12.61636 5872
8.525945 6837
8.525945 11287
3.185575 64
3.185575 42
30.77299 1314
27.34486 1190
25.72965 3732
11.88465 1491
34.06115 899
10.35312 6301
8.525945 6704
5.942323 1654
9.127897 1098
77.96633 5762
19.11345 7603
22.49402 3607
27.27239 1204
39.26834 6641
19.73146 8528
30.08458 10598
37.83172 1738
27.34486 926
66.98939 2997
22.10144 792
17.35433 4902
9.127897 1930
9.127897 1930
5.942323 2029
6.37115 1116
89.9735 5318
11.14951 858
8.429003 570
5.243428 280
6.37115 2787
5.942323 1862
29.06017 709
9.147105 2079
15.16772 5034
13.10987 6122
45.52559 894
68.12229 1044
51.09172 752
34.06115 899
8.429003 272
6.738716 1102
27.34486 926
5.243428 166
3.981969 29
0 2599
18.87962 711
18.87962 1321
5.828527 368
5.513495 478
37.83172 1293
8.526503 627
17.05301 1700
22.02896 959
27.34486 767
18.87962 1427
18.87962 2356
15.59655 1023
24.64938 2307
35.97146 10092
2.756748 258
12.31347 1479
6.37115 521
13.20099 2468
15.02817 5029
15.02817 4386
19.43896 1383
3.500607 896
22.10144 670
21.68642 664
6.686182 1082
14.33509 1561
14.33509 1761
14.33509 1988
9.654224 1305
8.429003 144
22.10144 694
56.50253 2657
6.37115 759
3.185575 1201
44.05533 5079
9.871757 726
99.92023 14940
17.67361 2077
11.02699 2637
26.41473 844
13.67243 160
32.98088 1812
9.556725 2159
6.738716 1918
12.41097 2210
18.87962 4088
24.02555 5241
18.87962 4150
18.87962 5032
22.89783 8398
29.36648 9555
20.93747 6182
25.25077 12323
27.40612 8348
27.40612 10226
20.93747 7502
12.41097 5782
12.41097 7273
7.167543 2784
15.13148 1982
13.63619 202
64.44144 2839
20.14108 256
39.05694 896
72.78416 8842
72.78416 8842
22.49402 724
2.756748 1046
26.48223 1300
3.185575 1537
3.185575 1000
23.42415 271
7.596371 626
22.10144 821
27.34486 747
9.225397 632
27.34486 781
12.41097 452
3.981969 192
27.65989 1137
10.18679 331
23.89181 2550
23.89181 2550
23.89181 2550
23.89181 2550
23.89181 2550
23.89181 2732
23.89181 2735
23.89181 2738
23.89181 2732
23.89181 2735
23.89181 2738
23.89181 2732
23.89181 2735
23.89181 2922
23.89181 2928
23.89181 2928
23.89181 2922
23.89181 2928
23.89181 2928
23.89181 2928
23.89181 2922
23.89181 2928
23.89181 2928
23.89181 2928
23.89181 2922
23.89181 3126
23.89181 3123
23.89181 3129
23.89181 3126
23.89181 3126
23.89181 3123
23.89181 3129
23.89181 3126
23.89181 3332
23.89181 3332
23.89181 3332
23.89181 3332
23.89181 3332
32.58829 1025
0 182
6.738716 1633
10.78195 404
6.37115 882
106.6339 6816
32.58829 1018
32.58829 872
13.96752 724
53.80705 1132
7.001213 417
17.6544 321
6.37115 556
28.57008 694
62.97118 2712
76.74111 5408
11.34202 2665
7.167543 212
32.58829 896
66.98939 2997
9.147105 1737
9.147105 1938
6.37115 2602
6.37115 2837
9.147105 2081
9.147105 2284
9.147105 1925
9.147105 2282
9.147105 4282
10.35312 1732
9.147105 2499
14.39053 2354
9.147105 2101
9.147105 2439
9.147105 1896
9.147105 2287
10.35312 1928
9.147105 2121
9.147105 2101
9.147105 2515
0 96
18.91586 240
9.654224 1553
13.10987 4374
0 358
37.83172 973
43.07515 1104
31.02053 1168
27.30862 1047
12.8398 530
102.6157 5754
7.167543 1107
10.35312 1677
6.686182 942
45.52559 2712
45.52559 2148
45.52559 1914
7.167543 191
8.270243 997
22.44607 2212
15.91158 727
20.93747 834
20.93747 1500
6.37115 1277
5.243428 1414
5.243428 2360
7.841415 1134
3.185575 617
11.02699 1274
7.841415 2118
24.02555 696
29.06017 2600
15.93568 2195
9.654224 1425
5.243428 5398
3.185575 1052
20.43617 234
15.69405 792
15.69405 1448
57.63026 2349
37.83172 986
72.23282 2677
18.87962 1286
33.81351 1931
29.69781 2164
34.96626 1081
37.83172 1142
8.429003 238
13.9425 3086
13.63619 706
0 536
0 152
0 536
5.942323 614
12.7423 1517
37.83172 1738
11.88465 5229
12.45538 831
16.95551 2195
8.92975 988
9.654224 802
2.756748 211
3.185575 622
10.31317 638
11.28325 1063
11.28325 1816
18.92967 1076
37.83172 1438
22.10144 946
10.35312 2266
7.167543 369
7.167543 369
9.654224 2636
6.738716 1440
43.94661 3698
31.98949 11658
16.39294 4925
22.86159 5237
16.39294 5975
16.39294 7345
16.39294 7065
19.21095 1092
27.34486 856
13.96752 888
19.67601 701
14.33509 3510
22.9729 322
8.69907 468
3.185575 870
22.9729 626
6.37115 387
3.185575 527
6.37115 757
6.37115 405
3.185575 983
22.9729 322
8.69907 489
6.37115 727
6.37115 626
3.185575 209
6.37115 387
3.500607 195
3.500607 152
9.871757 726
9.654224 1425
9.871757 643
15.69405 890
5.828527 368
15.91158 727
13.9425 3086
30.72803 8450
15.59655 3715
35.38387 3746
11.28269 4047
10.35312 4051
8.79657 676
99.92023 14940
6.738716 1440
17.52066 5829
24.68821 8463
13.4249 3796
10.66815 4354
19.18875 4354
16.92551 3746
10.66815 4088
17.35433 4067
16.92551 4067
13.4249 3483
15.68814 4088
13.85373 3483
19.05219 3521
19.05219 3521
14.80015 2794
1.358401 140
15.13148 1475
11.84259 1897
6.37115 617
3.500607 896
7.167543 191
0 536
9.871757 726
19.67601 701
15.69405 890
10.35312 1234
17.05301 1700
5.243428 1414
5.243428 1615
5.243428 1839
5.243428 2360
19.43896 1383
14.33509 1499
10.18679 331
6.37115 556
18.08323 1148
6.738716 676
25.94967 1593
2.32792 358
19.61475 1419
6.37115 1277
13.63619 202
14.37133 186
23.29042 5382
3.185575 706
13.10987 693
7.596371 626
8.429003 597
26.91604 1534
24.15929 1836
25.6633 374
22.1627 548
15.69405 378
22.1627 444
28.84888 1542
18.87962 1591
25.34827 1716
6.257354 1351
0 676
27.30862 1164
7.167543 212
5.243428 2087
16.95551 392
88.20815 3503
3.185575 1425
13.63619 706
7.482575 2853
9.654224 1425
3.981969 297
12.7423 882
18.08323 650
9.556725 602
16.39294 1517
7.963937 338
15.59655 682
5.828527 368
12.7423 882
7.167543 126
17.47861 1365
17.05301 1700
15.59655 4090
23.29042 5382
22.9729 2378
25.34827 1650
5.942323 643
18.31706 5950
10.35312 718
24.64938 2307
15.91158 1503
3.981969 297
17.72024 2349
19.43896 1383
13.85373 2068
7.482575 1212
13.85373 718
3.500607 896
9.871757 896
30.71173 2546
8.744035 143
10.35312 1234
72.78416 9201
9.014102 1082
33.77728 824
3.981969 40
15.59655 682
9.871757 726
8.429003 597
7.482575 2853
40.74733 807
41.67995 3690
15.13148 1634
6.37115 892
13.63619 202
5.942323 156
6.257354 1351
18.08323 650
18.08323 752
9.556725 2618
3.185575 706
19.67601 2476
12.68104 3430
3.981969 136
17.52066 1499
10.18679 331
16.95551 392
9.871757 2035
9.654224 1425
10.78195 487
9.556725 5324
33.64354 7788
16.20574 1115
25.94967 1593
6.37115 2596
13.10987 693
10.87363 369
6.37115 556
15.13148 2362
10.35312 1362
13.05733 3458
6.738716 658
22.59152 2246
10.78195 672
6.37115 1138
9.556725 602
9.924292 3832
11.92961 902
2.32792 358
26.04717 5398
7.167543 191
19.48102 1814
17.98573 1448
19.61475 1419
5.019993 1063
26.91604 1534
2.756748 834
6.37115 1277
3.185575 458
15.69405 890
29.06017 2600
19.43628 2418
24.02555 696
9.654224 1425
3.185575 1052
0 789
2.756748 158
6.257354 498
18.87962 1286
47.02088 6905
57.80282 15031
6.37115 1061
24.35688 9512
22.59152 2440
28.63134 782
13.63619 706
5.942323 614
55.63366 12629
9.654224 802
10.35312 643
10.31317 638
2.32792 450
11.88465 736
3.500607 2003
18.0282 1035
10.35312 2266
6.738716 1440
7.167543 3122
16.39294 1517
13.96752 888
11.45582 1137
15.38525 820
13.67243 160
5.243428 994
5.243428 1153
5.243428 1333
5.243428 1535
13.10987 4374
0 2599
6.468649 1589
51.09172 752
10.35312 7405
12.50791 7636
3.185575 88
10.78195 2371
24.91944 3477
22.59152 3675
22.59152 3982
22.59152 3476
22.59152 3124
22.59152 3168
29.06017 3269
12.41097 837
7.963937 1034
7.963937 1203
31.29059 1865
32.58829 896
32.58829 896
94.92184 6672
32.58829 872
43.07515 1104
72.23282 2677
72.23282 2914
39.05694 896
17.0393 2762
17.0393 4186
17.35433 4437
9.127897 2728
5.513495 4004
5.513495 5022
5.513495 5149
5.513495 5584
5.513495 5817
9.654224 2807
28.47258 1304
23.56048 6655
27.54245 6962
27.54245 7483
9.654224 901
9.654224 542
9.654224 542
9.654224 1267
9.225397 622
7.167543 998
13.63619 901
9.654224 965
10.35312 470
19.11345 9419
25.44577 496
29.42774 1432
11.02699 2637
11.02699 4631
27.30862 1810
9.147105 1417
9.147105 1737
9.147105 1938
9.147105 1917
9.147105 2284
9.147105 2282
6.37115 2139
9.147105 2499
14.39053 2354
9.147105 2101
9.147105 2654
9.147105 1917
9.147105 2308
9.147105 2121
9.147105 2515
6.37115 2837
6.37115 2602
6.37115 3699
6.37115 3388
6.37115 3421
10.35312 1928
102.6157 5754
9.014102 942
20.43617 234
0 152
0 2449
3.185575 2593
22.66659 9270
35.37006 12435
8.69907 4656
8.69907 3709
8.69907 3511
8.69907 4555
8.69907 4330
8.69907 4555
17.0393 7729
5.243428 140
20.10484 2965
13.53869 4845
9.127897 4845
9.127897 4834
13.10987 3892
32.08011 1462
32.08011 1462
8.429003 160
8.429003 274
8.429003 350
8.429003 804
47.38844 2132
12.85918 1283
22.9729 322
3.185575 445
22.9729 626
6.37115 757
3.185575 870
6.37115 405
6.37115 502
8.69907 468
6.37115 387
6.37115 727
6.37115 626
3.185575 527
3.185575 983
21.50263 4722
21.50263 4818
8.429003 1004
6.257354 522
29.1802 689
0 2061
6.468649 2250
3.185575 2061
17.46813 743
9.556725 3077
7.167543 774
57.80282 15031
53.04948 8766
53.04948 7753
53.04948 9832
90.93932 7305
5.942323 2464
10.75692 3584
19.84858 4119
6.738716 4878
15.16772 4767
15.16772 5440
19.57852 5780
13.10987 5440
21.53887 5159
21.53887 5440
21.53887 4767
21.53887 5034
19.48102 5159
19.48102 5034
6.37115 1532
6.37115 792
25.8746 3201
25.38451 1110
0 346
0 346
0 688
16.85801 1156
23.32665 1156
23.32665 1156
37.83172 1142
37.83172 1438
32.58829 1025
43.07515 1540
43.07515 1110
22.66659 9270
6.37115 605
10.35312 5211
10.35312 7682
10.35312 6621
10.35312 9060
14.05921 8065
19.30263 9037
26.47018 10152
19.30263 9592
22.48821 9465
27.73164 10644
22.48821 9974
22.48821 10029
22.48821 10145
10.78195 487
9.556725 710
15.59655 1484
5.243428 661
9.556725 2159
22.98162 1836
16.95551 2380
17.0634 6050
27.34486 2489
18.99966 918
9.556725 2429
12.68104 4469
Test set Descriptors ASA+ FASA_H vsurf_CP vsurf_Wp2 a_don a_ICM a_nF a_nO a_nPBCUT_SLOGP_2
BCUT_SMR_0
-7.29 373.56842 0.5182079 0.0332487 980.75 9 1.7267505 0 8 0 0.3840078 -2.301268

-5.79 491.95465 0.6859588 0.0406116 1087.375 11 1.5903581 0 11 0 0.6720166 -2.49579
-7.089155 398.72208 0.4867256 0.0505551 675.375 9 1.5125569 0 12 0 0.8221455 -2.208284
-4.753865 292.87823 0.8502876 0.1973322 522.125 0 1.7059786 0 4 0 0.8059148 -2.428977
-4.220202 141.51245 0.9313347 0.5463579 134.875 0 1.6767371 0 0 0 0.8452979 -1.754649
-5.122469 312.28543 0.7315195 0.177656 586.5 0 1.6336221 0 4 0 0.6553627 -2.54693
-3.824779 166.49495 0.8406 0.1010091 381.125 0 1.5589813 0 3 0 0.4363041 -2.563639
-4.92041 346.25418 0.7310173 0.0996089 675.625 2 1.5816505 0 7 0 0.6258977 -2.395834
-5.97 364.03006 0.6801365 0.0447172 864.625 8 1.5600032 0 8 0 0.4768012 -2.439731
-5.101186 190.93648 0.7500117 0.0942241 542.875 2 1.6058422 0 8 0 0.6524056 -2.334715
-4.968453 150.51463 0.833289 0.0987295 425.25 4 1.4349593 0 3 0 0.5763077 -2.528879
-6.0823 439.88531 0.7488256 0.0747219 972.375 7 1.521384 0 6 0 0.6914825 -2.438694
-3.928269 215.04837 0.7417173 0.1280032 376.75 2 1.7071929 0 2 0 0.8059148 -2.002437
-4.52 267.55493 0.7807053 0.108632 560.75 2 1.7065035 1 4 0 0.6991029 -2.539959
-5.959303 253.97406 0.8885203 0.1405062 652 4 1.5134037 0 3 0 0.6803206 -2.532059
-6.49 197.01398 0.3496343 0.0188636 425.25 5 1.9219276 1 8 0 0.5336896 -2.324964
-6 139.5694 0.8476653 0.1759645 404.125 1 1.4885981 2 1 0 0.6708413 -2.528777
-6.59 280.11636 0.560881 0.0280438 577.25 6 1.5680928 0 11 0 0.6207936 -2.525945
-7.031226 333.50882 0.6774758 0.1020514 727.25 4 1.638512 0 3 0 0.6926384 -2.442831
-5.098455 139.68449 0.6632739 0.0579696 406.75 2 1.7873729 5 6 0 0.4394717 -2.410297
-6.24 229.0717 0.5668184 0.0480236 442.375 2 1.9258294 0 6 0 0.4870772 -2.291618
-6.26 296.00638 0.8375537 0.1097532 703 5 1.4906347 0 5 0 0.6153075 -2.645078
-4.98464 261.6626 0.7439644 0.075609 463.625 3 1.5760509 0 5 0 0.7226749 -2.451389
-5.20033 152.96555 0.9155828 0.359676 364.5 0 1.2583958 0 1 0 0.7041951 -2.587303
-4.37 233.67673 0.6317548 0.0432437 550.125 2 1.9264152 2 3 0 0.7024713 -2.294442
-4.43 135.47456 0.8503984 0.4612105 397.375 1 1.2151703 0 1 0 0.698714 -2.415913
-5.08 417.50339 0.8937878 0.1359208 684.75 4 1.4234113 0 6 0 0.6850975 -2.485547
-5.89 214.9955 0.486595 0.0441611 562.875 3 2.1522813 3 4 0 0.6439371 -2.311833
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-4.79 162.42725 0.678461 0.1136254 318.25 2 1.7354728 1 4 0 0.5764886 -2.452421
-4.91 297.00134 0.646292 0.1310791 548.625 2 1.652585 0 4 0 0.6560404 -2.495122
-5.82 55.781944 0.7636668 0.0795968 380 5 1.6641026 0 6 0 0.341041 -2.354947
-5.82 61.931538 0.7738494 0.0908372 353.625 4 1.6439116 0 6 0 0.3376799 -2.364013
-4.66 188.57924 0.8151904 0.2266138 284.25 2 1.4474519 1 2 0 0.8059148 -2.181901
-5.3 63.843014 0.765987 0.1158518 315.625 2 1.6067543 0 6 0 0.1950023 -2.386734
-4.810657 135.78838 0.6707745 0.0744245 314.5 3 1.4364237 1 5 0 0.5065102 -2.671762
-3.972347 131.90787 0.9374832 0.4823431 125.125 0 1.2532976 0 0 0 0.579806 -2.156857
-6.072759 211.55962 0.7906205 0.106093 472 4 1.6211432 0 1 0 0.7082517 -2.336049
-7.047879 299.63239 0.6151059 0.101456 569.625 6 1.504379 0 0 0 0.6966539 -1.997937
-4.39 210.4507 0.753062 0.1566052 298.75 2 1.3456712 0 3 0 0.761632 -2.182109
-4.677756 167.60361 0.7260361 0.2365631 258.125 2 1.3619117 0 3 0 0.5957567 -2.18028
-6.070291 154.61537 0.2287321 0.0304772 360.625 4 1.7427377 0 3 0 0.3810458 -2.305871
-4.71 224.87367 0.6963489 0.1493043 401 2 1.9431591 0 4 0 0.6796046 -2.165122
-4.52 298.47144 0.7964242 0.1898848 340.125 1 1.5608062 0 1 0 0.7085678 -2.042975
-5.82 51.675339 0.7740398 0.088693 357.125 4 1.6439116 0 6 0 0.339408 -2.365609
-5.82 56.389053 0.7711245 0.1020366 327.125 3 1.6248213 0 6 0 0.3355967 -2.377215
-4.59 136.30045 0.7616615 0.368929 347.125 1 1.5513818 0 3 0 0.5611451 -2.445901
-4.42 120.08574 0.5427735 0.0774465 307.75 2 1.8726689 6 3 0 0.5905308 -2.509369
-4.17 256.93045 0.7176058 0.0814516 366.5 2 1.7121422 0 3 0 0.5689781 -2.104574
-4.546682 220.86736 0.7267198 0.2371019 347.25 1 1.3876894 0 0 0 0.7795547 -2.098253
-5.53 216.50496 0.6673663 0.1735003 275.625 2 1.632935 0 2 0 0.7650726 -2.039144
-4.651695 148.92526 0.7680104 0.2472344 376 2 1.6264757 0 2 0 0.4369405 -2.399327
-4.67 255.19839 0.6586302 0.1379801 476.375 2 1.8479841 0 2 0 0.8059148 -1.990236
-4.84 255.92201 0.6650171 0.1635472 371.875 3 1.4179734 0 4 0 0.8203096 -1.898725
-4.14813 225.84593 0.9118662 0.6115114 287.875 0 1.2958364 0 0 0 0.7164112 -2.041767
-4.791587 162.42725 0.6785635 0.1135443 318.125 2 1.7354728 1 4 0 0.5764886 -2.452421
-4.19 243.24728 0.6845364 0.0626733 509 2 1.8152139 1 3 0 0.73915 -2.28049
-4.229574 94.895798 0.7827258 0.4675213 350.625 1 1.24163 0 1 0 0.3049992 -2.415673
-4.42 121.74186 0.5459245 0.0770816 307.625 2 1.8726689 6 3 0 0.5905308 -2.509369
-3.87 239.83215 0.6621433 0.065619 521 2 1.7681158 0 3 0 0.6769091 -2.294429
-5.539102 211.93161 0.6779857 0.161683 287.625 2 1.5916728 0 2 0 0.8059148 -2.070893
-4.77 126.81899 0.7737488 0.385511 320.125 1 1.5261283 0 3 0 0.5611417 -2.445901
-5.09 275.43753 0.5964622 0.0858403 385 3 1.5099686 0 8 0 0.6256912 -2.048716
-6.77 314.45831 0.5126715 0.0265593 537.5 7 1.536835 0 11 0 0.6887267 -2.483987
-4.63 113.2589 0.7682006 0.1325111 248.125 2 1.3916733 0 2 0 0.6124328 -2.362541
-4.05 170.81158 0.7309791 0.1207277 295.25 1 1.6409247 0 5 0 0.4302557 -2.281242
-4.8 226.78017 0.6925646 0.1755271 336.125 2 1.4179734 0 4 0 0.8059148 -2.2409
-5.39 177.68718 0.4451053 0.0695263 221.125 3 1.5537632 0 5 0 0.5836333 -1.957624
b_double b_triple chiralGCUT_PEOE_2
PEOE_VSA+0
PEOE_VSA+3
PEOE_VSA-0
PEOE_VSA-2
PEOE_VSA-3
PEOE_VSA-6
PEOE_VSA_FPNEG
PEOE_VSA_HYD
PEOE_VSA_PPOS
8 0 4 0.068473 126.46796 26.798204 0 35.484978 0 0 0.2605261 276.77563 144.19527

6 0 10 0.0803501 239.33595 33.497757 144.48499 35.484978 13.566921 2.503756 0.1871461 540.14471 124.4808
4 0 3 0.1818526 130.88504 50.751118 20.225574 27.133842 67.834602 2.503756 0.1044984 339.11423 52.584019
1 0 2 0.0591619 119.56755 97.665489 0 0 0 7.5112681 0.0550724 445.10043 14.058075
0 0 0 0.0717801 31.616989 0 0 0 0 0 0.0507372 106.3177 0
1 1 1 0.0074534 216.70099 46.848991 2.2085397 0 23.425066 0 0.0913914 506.70132 27.875124
3 0 0 -0.078887 169.47636 78.016411 26.319006 0 0 2.503756 0.067736 377.51785 30.390074
4 0 5 0.0480521 286.76144 45.764038 31.616989 32.016521 0 18.574432 0.0961881 559.59052 30.083664
7 0 4 0.0756135 216.90184 26.798204 144.48499 17.742489 13.566921 0 0.1792854 459.56995 131.24573
4 0 0 0.064063 187.49339 92.63559 22.201635 0 0 5.0075121 0.1437728 364.03128 86.483475
1 0 1 0.0816442 230.5018 30.516994 0 0 5.6825762 2.503756 0.1116323 308.85849 17.440542
5 0 5 0.0720188 239.33595 33.497757 144.48499 35.484978 13.566921 0 0.1302235 540.14471 64.747658
2 0 1 0.0798483 130.88504 0 0 0 13.566921 0 0.1026925 191.95276 25.899061
1 0 2 0.0013362 126.46796 101.83385 0 0 0 7.5112681 0.0890571 382.59003 12.949531
3 0 3 0.0792785 142.04398 26.460169 162.50203 0 0 0 0.1157763 445.59641 38.848595
5 0 4 0.101497 0 45.675064 0 31.30941 17.591211 2.503756 0.2419106 146.49219 81.777451
1 0 3 0.0619384 169.47636 0 81.251015 18.842079 0 0 0.093069 404.49081 15.182727
3 0 6 0.0814122 83.459549 61.033989 0 17.742489 27.133842 7.5112681 0.2084457 292.41312 45.225494
2 0 1 0.0847081 134.09024 0 49.634022 43.560184 0 0 0.117718 355.90796 28.324696
5 0 3 0.0369273 216.90184 64.215599 0 0 59.543179 2.503756 0.1461039 405.97623 71.535339
1 0 0 0.0175316 53.892555 153.75856 21.241831 32.016521 0 16.932308 0.1187508 299.22601 39.192608
4 0 6 0.0638345 268.74442 15.158071 81.251015 17.742489 0 0 0.1450726 481.91019 51.798122
1 0 3 0.0802011 98.878998 28.758026 81.251015 0 0 5.0075121 0.0744764 273.78564 27.65803
0 0 0 0.0511514 160.29349 35.658428 51.842564 0 0 2.503756 0.0068231 364.45007 0
2 0 0 0.039878 76.432228 0 63.633511 17.742489 0 23.425066 0.1684316 272.98337 27.23974
3 2 1 0.0675328 155.8764 0 108.45092 0 0 0 0.0528467 332.05231 12.949531
4 0 4 0.0795508 169.47636 50.816502 329.42114 0 9.4210396 0 0.1110207 568.11707 40.607563
0 0 1 0.0543649 52.913162 12.314148 89.326218 32.016521 35.725906 5.6825762 0.1177902 249.13063 33.223198
1 0 2 0.0825111 126.46796 44.116947 33.825527 0 13.566921 2.503756 0.1219793 268.59302 26.549486
2 0 5 0.0588228 146.69353 42.157127 81.251015 6.5127993 0 32.016521 0.1894246 414.34692 52.142139
4 0 0 0.0876535 81.251015 20.299505 33.825527 49.051899 5.6825762 0 0.1047574 296.02515 51.798122
1 0 10 0.0531268 65.44252 140.80937 4.4170794 0 13.566921 17.526293 0.1389318 302.56256 89.35099
4 0 1 0.0739933 101.24411 26.460169 162.50203 0 0 2.503756 0.1195376 491.92188 51.798122
4 0 0 0.037027 148.23627 0 18.017035 13.566921 0 0 0.0786057 431.98434 45.098572
2 0 0 0.1434241 117.28508 0 0 13.566921 27.133842 2.503756 0.1110573 227.85399 29.416998
5 0 0 -0.062777 264.32733 49.057533 0 0 0 5.0075121 0.1280459 418.19946 111.93297
3 0 6 0.057927 83.459549 69.492508 0 17.742489 27.133842 7.5112681 0.1792522 330.28009 14.708499
5 0 0 0.0691902 166.9191 35.658428 0 35.484978 0 2.503756 0.0611262 270.58719 14.708499
3 0 1 0.1855722 97.059509 33.834076 18.017035 13.566921 54.267685 0 0.0938269 248.36221 37.875519
2 0 0 0.0556452 0 38.091434 0 35.484978 5.6825762 0 0.1259901 144.32591 28.631105
5 0 2 0.0458169 191.91048 130.52649 31.616989 0 0 12.518781 0.1167599 402.58798 37.875519
0 0 1 0.032345 65.44252 31.490068 173.01254 9.4210396 0 0 0 509.36029 0
2 0 2 0.0635687 207.71896 74.633942 18.017035 13.566921 0 2.503756 0.1370885 367.97382 14.708499
1 0 0 0.0665378 160.29349 9.0208454 18.017035 17.742489 9.4210396 32.016521 0.1478724 315.53088 48.518642
3 0 3 0.0724632 29.408449 13.399102 81.251015 31.30941 0 0 0.2143639 171.17647 69.365585
4 0 0 0.0815226 117.28508 11.190562 15.808495 16.965525 33.238312 2.503756 0.0299995 323.56961 22.083132
3 0 1 0.0767523 29.408449 80.09803 0 35.484978 5.6825762 2.503756 0.148346 164.07314 85.697586
0 1 0 -0.002878 99.268044 184.34128 29.408449 5.6825762 0 10.015024 0.0538007 376.01553 0
3 0 1 0.0904158 83.227074 34.91869 162.50203 0 0 0 0.1361969 413.4559 38.848595
0 0 0 0.1034297 31.616989 0 0 17.742489 0 0 0.3172084 99.188805 4.1846013
5 0 7 -0.055389 307.33572 8.458519 67.651054 13.566921 0 0 0.0849885 423.48779 14.708499
0 0 0 -0.002767 97.059509 135.64522 0 5.6825762 0 7.5112681 0.0758852 374.89423 0
3 1 4 0.1330357 0 8.458519 0 0 5.6825762 2.503756 0.2809847 97.674583 82.315117
4 0 5 0.0640423 225.73601 69.904129 31.616989 32.016521 0 18.574432 0.1223758 505.37741 30.083664
1 0 1 -0.060439 119.84234 98.774033 0 0 0 5.0075121 0.117151 281.72342 41.654736
4 0 1 0.0318747 177.64471 0 18.017035 13.566921 0 0 0.0762769 447.79285 45.098572
1 0 1 0.0678588 137.85938 52.57547 29.408449 0 0 5.0075121 0.0842209 263.7594 0
3 0 12 0.0369676 191.91048 74.633942 2.2085397 0 0 7.5112681 0.1683524 324.63696 59.93399
1 0 0 0.0906405 97.103172 0 63.617947 0 5.6825762 0 0.1042189 247.40086 36.302959
0 0 1 -0.107129 94.850967 142.63371 22.434114 0 0 10.015024 0.0274635 354.6514 0
1 0 1 0.0649743 155.8764 30.516994 33.825527 0 0 5.0075121 0.0744845 317.81049 14.708499
0 1 1 0.0616775 133.16751 24.790518 2.2085397 0 23.425066 0 0.0772391 441.7084 8.6756124
2 0 0 0.044207 29.408449 0 0 17.742489 0 0 0.1516266 62.959435 12.949531
2 1 1 0.0612635 76.833931 37.77887 0 0 27.163528 0 0.1415018 254.39049 32.14904
6 0 4 0.052536 264.32733 62.456635 47.425484 0 0 5.0075121 0.1476029 458.85147 60.256645
1 0 3 0.0673673 212.13605 45.090023 60.144535 9.4210396 5.6825762 0 0.0670946 415.79269 17.440542
0 0 0 0.1599418 67.651054 0 0 0 13.566921 0 0.0665219 159.48311 0
1 0 1 -0.10692 92.642426 178.29214 49.634022 0 0 15.022536 0.0352296 411.39523 0
3 0 1 0.0520983 115.07654 35.658428 31.616989 0 35.725906 0 0.1581531 304.21021 49.653065
4 0 6 0.0638345 268.74442 15.158071 81.251015 17.742489 0 0 0.1450726 481.91019 51.798122
1 0 1 -0.041222 130.88504 169.65637 36.034069 32.016521 0 21.07819 0.0491786 471.84937 32.493057
1 0 0 0.0848064 94.850967 0 2.2085397 0 45.146946 0 0.0742359 288.9223 21.995033
4 0 1 0.184519 164.71057 50.751118 18.017035 13.566921 81.401527 0 0.0693152 360.06415 37.875519
1 0 2 0.0591619 119.56755 97.665489 0 0 0 7.5112681 0.0550724 445.10043 14.058075
0 1 1 -0.107129 171.68491 142.63371 36.034069 0 17.742489 10.015024 0.0197635 496.72723 0
1 0 0 0.0976971 108.45092 0 2.2085397 0 0 0 0.1314998 189.24724 12.949531
0 0 0 0.0388427 110.65946 0 0 0 47.091061 18.512018 0.0790689 219.74391 62.055157
2 0 0 0.0753911 117.35902 17.784555 0 0 0 0 0.1127242 277.13455 25.899061
3 0 1 0.0792785 132.8611 26.460169 162.50203 0 0 2.503756 0.1090277 453.5314 38.848595
2 0 0 0.2537981 31.616989 8.458519 0 0 67.834602 2.503756 0.0683763 210.5038 8.458519
0 0 0 0.0480487 0 39.948589 4.1846013 0 0 0 0.0968358 170.19968 62.335693
1 0 1 0.0731001 112.868 11.190562 0 0 0 0 0.1412192 244.48082 41.257984
1 0 2 -0.087933 94.850967 186.75067 47.425484 0 0 15.022536 0.0660822 395.58673 8.458519
1 0 0 0.0175901 96.827026 35.658428 0 25.443193 0 0 0.1091195 189.1123 34.881084
2 0 10 0.0025928 295.94431 61.033989 2.2085397 0 0 2.503756 0.1597901 369.85391 0
1 0 1 0.0591077 74.625397 8.458519 162.50203 0 0 0 0.0388225 335.89291 0
0 0 0 0.1304777 128.6765 8.458519 0 0 27.133842 2.503756 0.0364112 203.69394 12.949531
1 0 1 0.0609692 81.251015 8.458519 31.616989 0 0 0 0.0857876 205.13617 0
3 0 6 0.0814122 83.459549 61.033989 0 17.742489 27.133842 7.5112681 0.2084457 292.41312 45.225494
3 0 1 0.0324292 160.36742 9.0208454 0 13.566921 0 0 0.1051853 308.96844 23.167019
2 0 1 0.0253017 146.69353 62.681076 20.225574 32.016521 0 16.070677 0.0729339 407.88248 32.493057
1 0 1 0.0261293 94.850967 0 0 0 71.451813 5.0075121 0.0886248 232.72693 75.157486
0 0 0 0.0659782 160.29349 0 0 0 0 5.0075121 0.0509882 304.73404 0
5 0 1 -0.093005 214.6933 71.116005 0 0 0 2.503756 0.1324522 411.57385 98.333015
3 0 7 0.0102155 176.10197 25.375559 2.2085397 0 0 0 0.1820884 221.70311 22.058474
2 0 0 0.0508695 108.04922 0 63.633511 17.742489 0 23.425066 0.1373955 279.771 27.23974
7 0 6 -0.00562 348.13559 55.556229 29.408449 0 0 0 0.1667476 455.60834 64.747658
4 0 3 0.0730377 31.616989 15.375164 81.251015 51.07003 0 0 0.1559168 203.7973 47.307114
1 0 0 0.0672568 133.09358 9.0107584 89.552986 18.842079 0 0 0.0497946 334.07947 33.249039
3 0 12 0.0369676 191.91048 74.633942 2.2085397 0 0 7.5112681 0.1683524 324.63696 59.93399
4 0 1 0.0538406 63.233978 11.190562 139.71919 13.566921 0 0 0.0791192 428.62408 45.098572
4 0 0 -0.017664 110.06956 71.316856 31.616989 0 5.6825762 0 0.0981414 265.9422 29.416998
0 0 0 0.0915917 18.017035 20.299505 65.44252 17.742489 9.4210396 0 0 191.82111 0
4 0 5 0.0792774 0 37.216545 81.251015 17.742489 19.249496 2.503756 0.1735139 207.37604 74.965141
1 0 2 0.2006466 83.459549 59.209637 0 0 94.968445 2.503756 0.0536942 312.64722 14.708499
3 0 1 0.0776672 76.833931 17.479364 8.6756124 0 0 0 0.1580864 269.56955 54.207516
3 0 2 0.0587465 91.356621 6.6995511 81.251015 43.560184 0 0 0.1445347 310.76495 72.965149
1 0 5 0.0435817 137.85938 16.917038 6.6256189 0 13.566921 5.0075121 0.2044524 221.29443 62.142532
1 0 5 0.0740323 67.651054 16.917038 33.825527 0 13.566921 2.503756 0.0711574 201.31758 8.458519
2 0 0 0.2254014 49.634022 25.375559 0 0 67.834602 2.503756 0.0683763 210.5038 8.458519
3 0 2 0.0831685 115.07654 0 0 13.566921 0 0 0.1483311 290.96558 40.607563
1 0 2 -0.069166 112.868 115.43381 47.425484 0 13.566921 10.015024 0.0291295 333.79535 0
3 0 2 0.0657602 31.616989 35.457577 79.042473 31.30941 0 0 0.171842 193.23494 42.366531
2 0 10 0.026857 191.91048 0 0 0 0 5.0075121 0.1041854 246.94321 29.416998
1 0 0 0.0652462 67.651054 0 53.818626 0 0 0 0.0771024 290.76752 36.302959
2 0 1 0.069289 67.651054 6.6995511 0 17.742489 5.6825762 0 0.1434866 169.99167 25.899061
1 0 3 0.0491805 262.11877 8.458519 0 0 0 0 0.1381686 277.27686 27.65803
3 0 4 0.06199 110.65946 16.917038 0 0 5.6825762 0 0.2175407 169.29315 25.899061
3 0 1 0.0174554 119.33508 28.758026 0 10.885262 18.842079 0 0.1260349 275.58948 51.90966
2 0 0 0.0749823 0 64.739105 0 17.742489 11.365152 2.503756 0.1711199 93.846748 77.239067
2 0 2 0.0350638 191.98441 0 67.651054 0 0 0 0.0742867 453.85074 25.899061
2 0 3 0.0252809 225.80994 42.357979 15.808495 17.742489 0 2.503756 0.0666788 468.48691 25.899061
4 0 0 0.0370567 148.23627 0 0 13.566921 0 0 0.0837177 400.36737 45.098572
2 0 0 0.0442967 0 28.758026 0 31.30941 0 0 0.203209 91.684425 14.708499
0 0 1 0.0795181 160.29349 8.458519 223.52747 0 0 0 0.0564921 453.17798 0
2 0 0 0.0301981 31.616989 28.219137 94.269775 0 0 0 0.0491975 262.19742 0
3 0 1 0.0940615 99.34198 9.0208454 0 13.566921 0 0 0.1513356 227.64351 23.167019
3 0 1 0.0762107 92.642426 17.479364 8.6756124 0 0 0 0.1518446 285.37805 54.207516
4 0 6 0.0012982 158.08495 16.917038 2.2085397 0 0 0 0.2192544 211.03606 30.516994
1 0 0 0.0171362 140.06792 0 61.02544 13.566921 0 0 0.0686173 169.44333 14.708499
2 0 0 0.0986294 33.825527 79.775375 0 0 40.700764 7.5112681 0.0741606 254.68681 8.458519
2 0 0 0.0692799 123.85771 33.89946 79.442009 0 0 23.425066 0.1145226 302.71564 27.23974
1 0 1 0.0670951 79.042473 46.848991 0 0 0 2.503756 0.1459258 280.66275 12.949531
1 0 0 0.0672568 133.09358 9.0107584 89.552986 18.842079 0 0 0.0497946 334.07947 33.249039
2 0 1 0.0398563 117.28508 33.89946 44.776493 19.941669 35.725906 0 0.1166586 335.5524 46.135128
1 0 0 0.1167836 31.616989 0 0 17.742489 0 0 0.154781 92.16703 12.949531
0 0 1 0.0501269 92.642426 52.57547 0 0 0 7.5112681 0.0554395 224.79242 0
2 0 6 0.0528722 65.44252 22.058474 51.842564 0 0 2.503756 0.0628898 226.51677 12.949531
1 0 7 0.1965893 79.042473 33.834076 0 0 54.267685 7.5112681 0.1790044 226.34532 57.001095
1 0 1 0.0678588 137.85938 52.57547 29.408449 0 0 5.0075121 0.0842209 263.7594 0
0 0 0 0.1158764 4.4170794 0 0 0 13.566921 0 0.2053807 82.850029 44.116947
1 0 5 0.0537241 133.09358 44.116947 2.2085397 0 0 0 0.1208131 242.32527 14.708499
1 0 1 0.0643472 179.30719 0 67.651054 25.817696 0 0 0.1027076 381.09995 17.134132
3 0 0 0.0794127 0 35.658428 162.50203 0 5.6825762 2.503756 0.1363191 203.84303 69.889091
2 0 1 0.0476641 87.718086 8.458519 8.6756124 17.742489 18.842079 0 0.1017782 258.11581 38.960129
0 0 0 0.0618064 124.05856 0 67.651054 0 0 0 0.0209002 266.2081 0
0 0 3 0.070713 115.07654 8.458519 94.850967 0 0 2.503756 0.0080572 308.24481 0
2 0 10 0.0506348 295.94431 33.834076 2.2085397 0 0 0 0.1958665 334.19547 0
1 0 2 0.0069128 110.65946 123.89233 47.425484 0 13.566921 10.015024 0.0625139 345.18677 8.458519
2 0 0 0.0659045 97.059509 44.116947 0 0 13.566921 5.0075121 0.0770796 222.40298 0
0 0 0 0.0676909 0 0 0 0 0 0 0.1779982 81.236847 0
1 0 0 0.0770135 167.26782 0 38.010132 0 5.6825762 0 0.0913651 291.9577 36.302959
1 0 0 0.0497531 115.07654 20.299505 0 0 0 0 0.0823066 259.49576 0
2 0 0 0.0474121 92.240723 18.041691 63.633511 17.742489 0 23.425066 0.1684316 272.98337 27.23974
1 0 1 0.0797122 172.60764 0 67.651054 25.817696 0 0 0.1065011 365.29144 17.134132
0 0 1 0.0515784 97.103172 0 77.450378 0 0 0 0.0190984 291.85959 0
2 0 1 0.06221 47.425484 61.596313 0 17.742489 5.6825762 2.503756 0.0948807 271.59512 19.199511
2 0 0 0.0475302 160.29349 51.941151 0 0 0 0 0.1420168 265.88428 28.631105
0 0 1 0.0851678 124.25941 30.516994 0 0 0 2.503756 0.1121345 217.23305 0
2 0 0 0.0301981 31.616989 28.219137 94.269775 0 0 0 0.0491975 262.19742 0
0 0 1 -0.060462 88.225349 98.774033 0 0 0 5.0075121 0.1281752 247.8979 26.946236
0 0 0 0.0388427 110.65946 0 0 0 47.091061 18.512018 0.0790689 219.74391 62.055157
1 0 0 0.0862877 207.71896 0 36.034069 0 0 0 0.0662679 338.35016 12.949531
1 1 6 0.0203638 194.11902 8.458519 47.425484 0 0 5.9023595 0.0647558 281.18777 0
4 0 5 0.0699343 76.833931 23.61659 0 17.742489 17.591211 5.0075121 0.1850645 171.89223 89.127426
3 0 1 0.0479649 139.86707 11.190562 51.842564 13.566921 0 0 0.0798243 424.08011 45.098572
3 0 3 0.0686618 58.816898 15.375164 81.251015 33.327538 0 0 0.1555081 204.5791 47.307114
1 0 0 0.1277774 47.425484 0 33.825527 13.566921 0 0 0.1220574 164.62454 14.708499
2 0 0 0.1354373 15.808495 71.116005 0 0 9.4210396 2.503756 0.0924853 150.11311 32.14904
2 0 0 0.0574377 121.77609 35.658428 0 13.566921 0 2.503756 0.0911976 267.68668 27.65803
3 0 2 0.0480664 97.656761 6.6995511 0 30.532444 0 0 0.117987 175.18135 27.65803
4 0 2 0.1063547 61.02544 8.458519 0 0 5.6825762 2.503756 0.2094489 97.674583 65.398079
3 0 1 0.0520636 115.07654 35.658428 31.616989 0 35.725906 0 0.1925168 279.12933 49.653065
1 0 1 0.0191174 183.07631 8.458519 0 0 0 0 0.0765127 232.33607 0
3 0 0 -0.064519 15.808495 18.041691 0 13.566921 0 0 0.1907284 220.92978 45.787819
1 0 0 0.0515935 47.425484 40.59901 0 0 0 0 0.0871308 162.92743 15.681574
2 0 0 0.1504515 0 51.139153 0 17.742489 11.365152 2.503756 0.2140121 80.246796 99.297539
3 1 1 0.0385419 140.06792 16.917038 15.808495 0 0 0 0.0980406 249.62738 0
0 0 0 0.0852747 115.07654 0 15.808495 0 0 0 0.0352172 155.67555 0
2 0 6 -0.000506 65.44252 93.375336 20.225574 0 0 7.5112681 0.0664589 283.1337 12.949531
2 0 0 0.182994 65.44252 0 0 0 40.700764 2.503756 0.0721956 198.0699 8.458519
2 0 1 0.0707384 0 6.6995511 81.251015 17.742489 0 0 0.1565478 150.91 25.899061
2 0 0 0.0349708 92.240723 0 63.633511 17.742489 0 23.425066 0.1684316 272.98337 27.23974
1 0 0 0.1504092 63.233978 0 0 13.566921 13.566921 0 0.1049176 101.03488 14.708499
2 0 0 0.2098323 49.634022 50.751118 0 0 81.401527 2.503756 0.0666142 216.72073 8.458519
1 0 0 0.1313932 79.042473 8.458519 33.825527 0 40.700764 0 0.0577819 221.22838 0
0 0 3 -0.07111 126.46796 79.775375 4.4170794 0 0 5.0075121 0.0600611 290.68451 0
2 0 4 0.0519964 65.44252 25.375559 63.233978 0 13.566921 2.503756 0.1102498 239.18456 0
1 1 6 0.0203638 194.11902 8.458519 47.425484 0 0 5.9023595 0.0647558 281.18777 0
0 0 0 0.079775 47.425484 10.105608 8.0752068 49.759014 0 5.9023595 0.0750414 202.73938 4.1846013
2 0 0 0.1846366 65.44252 0 0 0 40.700764 2.503756 0.0721956 198.0699 8.458519
1 0 1 0.0616175 128.6765 33.89946 49.634022 0 0 0 0.1127481 261.28052 28.631105
0 0 0 0.0588861 4.4170794 30.516994 158.08495 0 0 2.503756 0.0088278 281.11746 0
2 0 1 0.0694368 61.02544 6.6995511 81.251015 0 0 0 0.1380434 214.49245 25.899061
2 0 0 0.0839262 92.642426 8.458519 51.842564 13.566921 0 2.503756 0.1195069 203.65305 14.708499
2 0 0 0.0803046 101.55052 0 33.825527 13.566921 0 0 0.1061361 205.35048 23.167019
3 0 1 0.0500333 87.950562 33.249039 49.634022 13.566921 0 2.503756 0.0848687 420.77158 45.098572
2 0 0 0.0682256 128.6765 44.116947 0 0 0 5.0075121 0.0791208 216.18604 0
1 0 0 0.0479717 49.634022 93.375336 31.616989 0 0 5.0075121 0.0822146 207.35188 0
3 0 7 0.0248564 176.10197 16.917038 2.2085397 0 0 0 0.2192544 211.03606 30.516994
2 0 1 0.0739016 128.6765 8.458519 49.634022 13.566921 0 0 0.1110283 202.54449 14.708499
5 0 2 -0.030557 169.47636 16.917038 15.808495 0 0 2.503756 0.140337 266.5444 44.125496
3 0 2 0.0633807 76.833931 47.298565 81.251015 0 0 0 0.1663275 250.60045 38.848595
3 0 1 0.0105114 61.02544 93.497131 0 35.484978 11.365152 2.503756 0.1223736 201.3727 69.889091
6 0 6 0.0362256 176.4507 40.197308 0 0 0 0 0.2233266 284.44693 77.697189
1 0 0 0.0288976 108.45092 0 0 0 5.6825762 43.67244 0.1732354 182.96703 102.1565
1 0 0 0.0611953 94.850967 13.166624 0 0 0 0 0.0984481 215.36937 12.949531
1 0 5 0.0786568 31.616989 38.975513 81.251015 0 0 5.0075121 0.1252298 209.80914 14.708499
0 0 0 0.0794097 2.2085397 24.790518 79.042473 0 0 0 0.0329191 166.94005 0
0 1 0 0.1138173 65.44252 20.299505 15.808495 0 27.163528 0 0 191.82111 0
2 0 0 0.1749361 65.44252 25.375559 0 0 54.267685 2.503756 0.070234 204.28685 8.458519
1 0 0 0.0497531 115.07654 20.299505 0 0 0 0 0.0823066 259.49576 0
2 0 10 -0.006554 293.73578 61.033989 2.2085397 0 0 2.503756 0.1858159 367.64536 0
1 0 0 0.1503145 47.425484 0 0 13.566921 13.566921 0 0.0919146 119.32808 14.708499
2 0 6 -0.054941 205.51044 0 31.616989 13.566921 0 0 0.0927536 250.69434 14.708499
1 0 0 0.0737049 63.233978 0 0 0 13.566921 0 0.1253496 121.36742 12.949531
3 0 1 -0.069684 45.216946 31.079319 0 13.566921 0 2.503756 0.128647 258.23444 23.167019
4 0 0 0.0370281 132.42776 0 18.017035 13.566921 0 0 0.0810812 416.17584 45.098572
6 0 6 0.0384013 176.4507 40.197308 0 0 0 0 0.250684 250.54747 77.697189
6 0 6 0.0374174 176.4507 40.197308 0 0 0 0 0.2233266 284.44693 77.697189
1 0 1 0.061782 144.48499 0 18.017035 13.566921 0 0 0.1119891 187.29832 14.708499
6 0 6 -0.064067 176.4507 40.197308 0 0 0 0 0.1774727 352.24585 77.697189
4 0 8 0.0324838 189.70193 16.917038 18.017035 0 0 0 0.2381133 224.636 30.516994
0 0 0 0.0209089 76.833931 0 2.2085397 0 0 0 0.0453431 119.64149 0
0 0 0 0.0737347 133.09358 9.0107584 89.552986 18.842079 0 0 0.0497946 334.07947 33.249039
1 0 0 0.0633648 97.059509 11.190562 0 35.484978 0 0 0.1084766 222.32283 11.190562
2 0 1 0.0739016 128.6765 8.458519 49.634022 13.566921 0 0 0.1110283 202.54449 14.708499
1 0 1 0.0547705 79.042473 35.658428 51.842564 13.566921 0 2.503756 0.0725353 190.77745 14.708499
2 0 1 0.0615309 15.808495 6.6995511 0 49.051899 0 0 0.1908679 87.368439 27.65803
2 0 0 0.0654191 110.73339 19.760618 0 0 13.566921 0 0.1904157 224.99239 17.134132
1 0 0 0.0976971 108.45092 0 2.2085397 0 0 0 0.1314998 189.24724 12.949531
6 0 6 0.0376005 176.4507 40.197308 0 0 0 0 0.2233266 284.44693 77.697189
6 0 6 0.0356768 176.4507 40.197308 0 0 0 0 0.1990914 318.34637 77.697189
1 0 0 0.0288964 124.25941 0 0 0 5.6825762 43.67244 0.1656425 198.77553 102.1565
1 0 1 0.0261293 94.850967 0 0 0 71.451813 5.0075121 0.0886248 232.72693 75.157486
0 0 0 -0.058513 110.65946 71.316856 0 0 11.365152 21.015774 0.0830578 263.79337 30.951181
0 0 0 0.0915917 18.017035 20.299505 65.44252 17.742489 9.4210396 0 0 191.82111 0
1 0 0 0.135727 49.634022 20.299505 31.616989 13.566921 9.4210396 0 0.0693529 167.34602 14.708499
1 0 0 -0.024182 90.433891 35.658428 0 0 0 2.503756 0.0699003 276.50113 12.949531
0 0 0 0.0930382 42.807552 10.105608 75.800194 49.759014 0 5.6825762 0.0250714 216.78891 4.1846013
2 0 0 0.1580816 128.6765 8.458519 0 0 40.700764 0 0.0577819 221.22838 0
0 0 0 0.0633856 65.44252 24.790518 79.042473 0 0 0 0.0272341 202.97412 0
3 0 1 -0.069684 45.216946 31.079319 0 13.566921 0 2.503756 0.128647 258.23444 23.167019
2 0 0 0.0490578 137.45767 33.89946 63.633511 0 0 23.425066 0.1444952 282.32803 40.839695
2 2 1 -0.0117 124.25941 0 47.425484 0 0 0 0.0607573 284.62683 12.949531
1 0 1 0.0261293 94.850967 0 0 0 71.451813 5.0075121 0.0886248 232.72693 75.157486
1 0 0 0.079854 137.45767 0 47.825016 0 0 23.425066 0.0725089 285.34949 14.29021
1 0 0 0.0996336 18.017035 20.299505 65.44252 13.566921 9.4210396 0 0.0641675 183.15453 14.708499
1 0 0 0.0288954 140.06792 0 0 0 5.6825762 43.67244 0.1586872 214.58401 102.1565
2 0 0 0.0596771 49.634022 140.80937 0 0 40.700764 10.015024 0.0748548 282.99527 8.458519
3 0 5 0.1509889 81.251015 16.917038 0 13.566921 27.133842 7.5112681 0.2183145 198.0699 71.709595
1 0 1 0.0662037 106.24239 0 67.651054 0 0 0 0.0588665 203.95276 12.949531
4 0 1 -0.048783 164.85843 35.658428 37.579018 0 5.6825762 2.503756 0.1207805 272.26169 29.416998
1 0 1 0.0899903 97.059509 16.917038 0 0 27.133842 2.503756 0.0742699 200.31148 0
1 0 0 0.1907678 31.616989 61.033989 0 0 40.700764 0 0.0966137 135.56027 14.708499
SlogP_VSA0
SlogP_VSA3
SlogP_VSA7
SMR_VSA2
SMR_VSA3weinerPath
173.85887 36.879158 92.504196 124.85004 19.113449 8810

239.37828 18.439579 251.29286 88.828529 66.624413 22182
137.92603 50.770454 158.78867 50.770454 61.550964 5397
14.124202 115.61083 174.71654 3.1243138 21.898865 4692
0 0 69.71508 0 3.5006065 42
3.1243138 142.34567 157.07335 13.067813 29.711613 6468
3.1243138 113.12415 88.215919 3.1243138 0 2599
56.415524 18.439579 151.37607 47.648136 30.084579 11129
166.34692 36.879158 158.78867 112.4753 27.542452 13726
58.021278 120.58419 70.572739 36.0215 19.574808 6055
72.406616 39.365837 70.572739 36.0215 15.694046 2175
145.21185 18.439579 251.29286 70.81778 34.709995 13276
25.385227 0 141.14548 0 15.911578 727
72.907715 76.244995 105.85911 27.131769 27.623655 3560
72.042999 73.758316 179.7506 72.042999 16.489882 6764
76.293167 46.311485 17.214357 43.395977 32.080109 1673
18.01075 18.439579 88.215919 24.245619 28.180086 4668
170.82321 20.926258 52.929554 0 66.758156 4392
67.312935 73.758316 230.89293 67.638451 10.353119 3534
36.0215 97.171249 70.572739 54.426682 18.317057 7737
0 104.63129 85.959923 1.5507339 0 2449
112.31467 36.879158 198.79213 62.853844 24.356878 9512
26.363729 20.926258 158.78867 77.571938 25.34827 1960
10.999887 92.197891 111.00504 0 12.410972 2184
65.794373 3.185575 127.79057 21.42761 9.1471052 2101
18.01075 69.531296 70.572739 22.421547 51.091721 1651
86.669434 18.439579 317.57733 40.309776 29.564068 11043
47.69643 0 123.50229 27.265982 9.9242916 1752
79.78109 18.439579 123.50229 18.01075 27.308624 1810
86.791954 17.233564 122.21581 66.039421 26.843559 6882
36.0215 62.264381 155.17426 60.181507 9.5567245 2701
120.15523 64.836632 70.572739 8.8215923 89.58091 5464
54.032253 152.48999 179.7506 58.443047 8.5259447 10265
3.1243138 136.02269 141.14548 31.611008 5.513495 5298
61.77034 25.385227 158.78867 25.385227 36.901588 1689
10.999887 154.54784 70.572739 0 18.879622 9667
145.43799 0 52.929554 0 66.758156 4100
43.897076 3.185575 208.10381 34.85754 23.229156 1460
101.54091 25.385227 123.50229 25.385227 33.813511 1931
131.58875 0 0 0 5.8285265 368
69.384781 41.852516 160.49031 0 43.467735 6465
0 147.51663 158.78867 0 19.848583 4875
50.770454 25.385227 94.587074 34.506245 33.643536 3124
32.897186 0 220.84612 10.671752 8.69907 3709
94.303917 46.311485 88.215919 61.406727 15.131481 1380
21.999775 42.122585 143.90222 32.771645 34.768715 2784
109.19035 62.778774 19.542276 18.01075 6.7387161 1270
21.999775 100.73561 127.36174 0 30.703005 2396
79.41748 73.758316 179.7506 54.032253 14.994595 6350
55.827938 0 70.572739 1.5507339 0 152
25.385227 25.385227 35.286369 43.028412 16.025373 3398
21.999775 118.09751 109.71855 9.1210184 13.987463 3020
94.166428 54.987408 17.214357 18.01075 62.692493 782
56.415524 18.439579 151.37607 56.769154 22.488209 9985
32.134953 118.09751 0 25.54586 11.28325 1816
3.1243138 136.02269 141.14548 31.611008 9.9242916 5482
65.395752 60.292095 88.215919 18.01075 20.937473 834
76.155678 20.926258 17.643185 13.232388 37.586674 4907
0 0 156.10384 3.0551045 5.9423227 1335
43.99955 18.439579 88.215919 0 34.512405 1665
29.010639 81.218353 70.572739 26.832342 18.879622 2356
3.1243138 84.54026 226.78844 4.2462206 29.711613 3765
32.897186 0 17.643185 0 0 18
21.135065 84.54026 90.115013 30.256083 26.25597 1877
65.032143 57.805416 88.215919 58.443047 26.843559 7440
18.01075 55.318733 146.65897 35.953362 7.1675434 5126
25.385227 0 97.221298 16.78553 8.0001755 329
65.999329 0 88.215919 0 44.300369 2390
36.0215 0 94.587074 52.902035 17.354332 3746
112.31467 36.879158 198.79213 62.853844 24.356878 9512
49.404659 43.91037 180.72012 17.955732 32.883381 5390
0 0 157.50218 7.7595162 12.628504 2097
152.31136 25.385227 158.78867 25.385227 50.671516 4656
14.124202 115.61083 174.71654 3.1243138 21.898865 4692
43.99955 84.54026 105.85911 4.4107962 43.946609 3698
3.1243138 0 87.358269 3.1243138 10.353119 676
10.999887 20.926258 109.71855 25.238125 11.185751 1631
39.145817 54.11272 70.572739 39.145817 3.185575 1435
54.032253 97.171249 179.7506 58.443047 12.507914 7686
112.54079 25.385227 93.459351 25.385227 37.831718 973
60.181507 20.926258 32.60154 0 9.628644 642
58.021278 78.302849 116.45727 52.80703 16.429178 2464
91.384552 0 88.215919 0 50.769016 2541
0 17.233564 57.217827 18.336264 0 676
101.54091 0 17.643185 17.643185 22.591522 3151
0 0 176.43184 0 10.353119 1044
50.770454 0 175.1998 0 10.486856 749
18.01075 0 70.572739 18.01075 6.6861815 388
170.82321 20.926258 52.929554 0 66.758156 4392
6.2486277 99.143539 52.500725 40.754871 14.335087 2243
49.404659 22.984112 180.72012 17.955732 32.883381 4391
58.021278 78.731674 52.929554 51.540535 17.6544 2232
40.010525 0 193.64619 18.01075 26.916035 1386
10.999887 152.48999 70.572739 0 20.937473 7688
50.770454 20.926258 17.643185 17.643185 9.6542244 1305
65.794373 3.185575 145.43375 12.306593 9.1471052 1917
72.042999 36.879158 17.643185 89.686188 15.927875 6674
50.90794 42.61879 88.215919 43.395977 19.438963 1383
0 0 153.03012 16.663008 11.342022 2665
76.155678 20.926258 17.643185 13.232388 37.586674 4907
0 120.76869 141.14548 28.570801 19.481016 5440
26.363729 0 70.572739 77.571938 19.481016 1280
32.897186 0 122.64464 0 6.37115 322
83.667641 46.311485 123.07346 25.385227 32.613312 2303
188.69647 0 123.50229 0 64.441444 2839
49.644604 131.56372 52.929554 33.380398 6.4686494 2341
67.312935 73.758316 119.88789 70.498512 11.149512 3526
126.92613 41.852516 0 0 55.572403 2302
61.77034 18.439579 70.572739 4.4107962 33.777275 712
112.54079 25.385227 93.459351 25.385227 37.831718 986
36.0215 99.143539 69.71508 70.228317 7.1675434 2784
69.384781 0 88.215919 0 46.653309 1607
50.90794 25.385227 88.215919 43.395977 11.149512 1122
0 18.439579 0 26.464777 20.901236 1566
3.1243138 92.197891 109.17786 3.1243138 9.8717566 2344
50.90794 0 92.504196 34.79628 7.1675434 643
68.781204 0 0 26.832342 16.919268 1401
43.395977 0 0 35.653934 6.4686494 825
21.135065 36.879158 57.044701 55.860184 7.3982229 2646
58.282413 41.852516 16.78553 0 2.7567475 453
39.145817 92.197891 123.50229 47.967407 17.039301 4531
65.032143 73.758316 105.85911 29.956657 26.579729 4790
3.1243138 136.02269 141.14548 31.611008 5.513495 4495
32.897186 43.824806 0 25.385227 0 104
50.770454 55.318733 247.00458 4.4107962 19.210949 4424
0 40.064732 104.03193 3.185575 14.100701 917
24.259378 80.703964 52.500725 58.765621 14.335087 1387
49.644604 131.56372 52.929554 33.380398 6.4686494 2610
50.770454 20.926258 17.643185 13.232388 3.185575 1425
0 25.385227 0 25.385227 0 277
109.15534 0 93.459351 0 37.831718 1293
50.90794 3.185575 163.07693 21.196325 9.1471052 1925
47.021389 55.318733 115.59962 52.80703 11.185751 2242
0 0 153.03012 16.663008 11.342022 2665
36.0215 0 100.10056 52.902035 14.168756 4354
32.897186 0 69.71508 0 3.185575 88
40.010525 99.657928 70.572739 18.01075 16.955505 572
3.1243138 57.805416 88.215919 11.945906 20.803736 1096
188.69647 0 88.215919 0 79.926689 2677
65.395752 60.292095 88.215919 18.01075 20.937473 834
76.155678 0 17.214357 0 14.371325 186
25.385227 36.879158 75.289841 30.017918 16.392941 1517
49.302185 36.879158 199.22096 22.366528 10.353119 3561
18.01075 20.497431 176.43184 18.01075 6.37115 1135
54.032253 36.879158 57.044701 30.256083 7.3982229 1660
21.135065 36.879158 141.14548 21.135065 6.37115 759
0 0 158.78867 0 30.772993 1297
126.92613 0 17.643185 17.643185 22.591522 2894
94.770004 0 105.85911 0 45.525589 1930
47.385002 0 146.3889 0 22.101435 821
0 0 69.71508 9.1210184 0 42
0 0 156.10384 0 9.1278973 1866
0 0 143.47339 9.1210184 14.956424 1035
65.794373 3.185575 127.79057 21.42761 9.1471052 2079
49.302185 0 199.22096 17.955732 14.335087 3219
0 18.439579 140.71664 3.0551045 10.353119 718
57.156567 115.61083 52.929554 33.380398 6.4686494 1467
50.90794 3.185575 127.79057 39.438362 10.353119 1732
54.395866 39.365837 92.504196 34.79628 15.694046 687
0 40.064732 104.03193 3.185575 14.100701 917
57.52018 118.09751 0 21.135065 11.28325 1063
10.999887 20.926258 109.71855 25.238125 11.185751 1631
3.1243138 0 298.21881 3.1243138 9.5567245 2159
25.385227 17.030573 17.214357 13.232388 28.850544 1299
76.293167 20.926258 17.214357 22.421547 32.080109 1557
3.1243138 136.02269 123.50229 28.509541 13.109866 5034
18.01075 25.385227 88.215919 43.395977 13.49664 1247
0 25.385227 122.64464 25.385227 8.69907 489
8.3529787 39.365837 35.286369 59.561184 5.4488211 491
10.999887 25.385227 128.21939 25.385227 17.871933 1424
0 85.157234 0 53.89489 3.9819686 458
43.395977 20.926258 52.500725 18.01075 15.694046 433
36.0215 0 94.587074 62.023052 13.853725 3746
18.01075 0 70.572739 18.01075 10.66815 454
6.2486277 142.38696 34.85754 49.875889 6.37115 1537
18.01075 36.879158 52.929554 18.01075 7.0012131 301
101.67839 41.852516 16.78553 18.01075 9.2253971 632
25.385227 34.061146 70.572739 0 40.529797 746
0 0 164.30215 0 0 198
25.12409 57.805416 52.929554 11.945906 31.290592 1722
87.155563 0 128.74571 0 27.344862 781
50.90794 0 88.215919 18.01075 7.1675434 390
65.794373 3.185575 127.79057 21.42761 9.1471052 2081
25.385227 25.385227 70.572739 25.385227 8.4290028 114
137.92603 25.385227 75.816162 25.385227 43.075146 1110
76.155678 0 123.50229 0 22.101435 792
47.385002 36.879158 35.286369 8.8215923 27.308624 1164
61.77034 36.879158 52.929554 0 27.308624 1047
25.385227 17.030573 17.214357 13.232388 28.850544 1299
32.897186 0 88.215919 1.5507339 5.4488211 535
87.155563 0 128.74571 0 27.344862 788
50.90794 0 127.79057 27.131769 14.763915 1721
0 39.365837 176.43184 0 12.839799 736
36.0215 18.439579 88.215919 40.432297 7.1675434 818
10.999887 25.385227 88.215919 25.385227 26.41473 844
0 25.385227 105.85911 25.385227 11.884645 736
14.124202 136.02269 123.50229 28.509541 15.167719 5159
21.999775 0 164.03209 0 16.858006 690
47.385002 20.926258 70.572739 0 13.672431 412
76.155678 20.926258 17.643185 13.232388 9.6542244 1425
0 25.385227 158.78867 25.385227 13.967521 724
21.999775 0 70.572739 0 32.980881 1812
54.032253 0 88.215919 58.443047 11.149512 1409
83.805122 41.852516 16.78553 22.421547 6.7387161 1440
72.042999 0 0 72.042999 23.891811 2732
66.625694 97.171249 70.572739 0 5.2434282 1615
0 36.879158 57.217827 17.478609 3.185575 723
25.385227 20.926258 88.215919 0 34.966255 1081
0 0 139.43016 0 3.185575 209
0 47.661102 122.64464 0 22.972897 322
112.54079 0 111.10253 0 32.588291 896
0 0 143.47339 9.1210184 14.956424 1035
126.92613 0 17.643185 13.232388 22.591522 3404
25.385227 25.385227 52.929554 25.385227 11.929609 148
25.385227 25.385227 0 34.206818 3.185575 977
25.385227 0 70.572739 0 5.2434282 158
17.248516 120.06979 34.85754 40.754871 15.596547 1484
3.1243138 136.02269 141.14548 31.611008 5.513495 4878
90.053757 0 0 90.053757 23.891811 2550
72.042999 0 0 72.042999 23.891811 2738
0 25.385227 147.51663 34.506245 7.5963712 626
36.0215 0 0 36.0215 23.891811 3126
76.155678 20.926258 52.929554 13.232388 9.6542244 1670
0 0 69.71508 0 3.185575 64
25.385227 0 153.03012 16.663008 11.342022 2665
32.897186 0 127.60678 65.243027 11.02699 1274
0 25.385227 158.78867 25.385227 13.967521 724
10.999887 25.385227 111.00504 25.385227 12.839799 530
65.794373 25.385227 0 25.385227 3.9819686 136
0 25.385227 93.030525 26.935961 7.3007236 1115
3.1243138 0 87.358269 3.1243138 10.353119 676
72.042999 0 0 72.042999 23.891811 2735
54.032253 0 0 54.032253 23.891811 2928
66.625694 97.171249 70.572739 0 5.2434282 1839
58.021278 78.731674 52.929554 51.540535 17.6544 2232
21.999775 0 74.432182 17.478609 19.614754 1419
32.897186 0 122.64464 0 6.37115 322
0 25.385227 122.64464 25.385227 6.37115 387
61.907825 73.758316 35.286369 18.01075 11.929609 902
32.897186 0 140.71664 1.5507339 0 536
76.155678 0 141.14548 0 22.101435 792
0 0 179.86246 0 3.185575 445
17.248516 120.06979 34.85754 40.754871 15.596547 1484
50.90794 20.41914 145.43375 30.317343 6.37115 2139
18.01075 86.561874 35.286369 22.421547 68.122292 1044
58.021278 78.731674 52.929554 51.540535 17.6544 2232
32.897186 0 145.43375 25.604103 9.1471052 1417
0 25.385227 122.64464 25.385227 6.37115 502
66.625694 97.171249 70.572739 0 5.2434282 2087
109.15534 0 75.816162 0 43.075146 1540
148.9259 25.385227 128.74571 25.385227 61.74596 2888
20.625084 0 70.572739 50.63998 10.781946 487
18.01075 0 57.217827 18.01075 25.949665 1593
61.77034 0 123.50229 0 28.570084 694
76.155678 0 35.286369 0 18.915859 240
NO name smi Dataset
Experimental values
Pred-MLR Pred-PLS Pred-SVM Pred-BoostingNAME
S(=O)(=O)(Nc1ncccc1)c1ccc(\N=N\c2cc(C(O)=O)c(O)cc2)cc1
A-454 sulfasalazine Tr -5.378171 -5.8192262-hydroxy-5-[(E)-2-{4-[(pyridin-2-yl)sulfamoyl]phenyl}diaz
-5.819226 -5.982996 -6.319892
S(=O)(=O)(NC(Cc1cc(N)ccc1)CC(=O)N1CCC(CC1)C)c1cc2c(cc1)cccc2
D-1684 13 Tr -4.997839 -5.656642 -5.656642 -5.772993 -5.97449 #
c1c(N2C[C@H](N[C@H](C2)C)C)c(F)c2N(C=C(C(O)=O)C(=O)c2c1N)C1CC1
D-1586
Sparfloxacin (SPX) Tr -4.778407
cis-5-Amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dih
-5.215836 -5.215836 -4.688864 -4.941928
O(C(OC(=O)NCC1(CCCCC1)CC(O)=O)C)C(=O)C(C)C
D-1968 XP13512 Tr -4.509319 -6.372491
(±)-1-([(α-isobutanoyloxye-thoxy)carbonyl]-aminomethyl)-1-c
-6.372491 -6.585795 -6.719399
A-105 creatinine
O=C1NC(=N)N(C1)C Tr -5.935409 -5.177301 -5.177301 -5.273234 -4.909045
1-methylhydantoin-2-imide
C-1010 659-Harmane
[nH]1c2c(c3c1cccc3)ccnc2C
Tr -5.223299 -4.504164 -4.504164 -4.221486 -3.966057 #
)(=O)(NC(Cc1cc(ccc1)C(N)=N)CC(=O)N1CCC(CC1)C(OC)=O)c1cc2c(cc1)cccc2
D-1678 7 Tr -7.091294 -6.298154 -6.298154 -6.647076 -6.132916 #
1CC[C@@]2([C@@H]3[C@@H](CCC2=C1)[C@@]1(O)CC[C@@H]([C@]1(CC3)C)C=1C=CC(OC=1)=O)C
D-1726 Proscillaridin Te -6.229985 -5.690069
(3beta,8xi,9xi)-3-[(6-deoxyhexopyranosyl)oxy]-14-hydroxyb
-5.690069 -6.067652 -6.115969
S=C(NC[C@@H]1OC(=O)N(C1)c1cc(F)c(cc1)C1CCS(=O)(=O)CC1)N
D-1814 PNU-179399 Tr -5.888028 -4.955869 -4.955869 -4.525789 -4.702703 #
=O)(=O)(NC(Cc1cc(ccc1)C(NC)=N)CC(=O)N1CCC(CC1)C)c1cc2c(cc1)cccc2
D-1687 16 Tr -6.85039 -4.85613 -4.85613 -4.752551 -4.590962 #
CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c3c([nH]c2)cccc3)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1[C@H](O)C
D-1773
Cyclo(-PFwKTMeF-) (3) Tr -6.300515 -6.530436 -6.530436 -6.377833 -6.627032 #
s1cnnc1NS(=O)(=O)c1ccc(NC(=O)COCCOCCOC)cc1
D-2374 12 Te -6.24 -4.935106 -4.935106 -4.696611 -4.577606 #
The structures of 12 outlier in the Caco-2 permeability dataset for Boosting model
Absorption mechanism
Transporters
Carrier-mediatedABCG2
# #
Carrier-mediatedABCC2
Carrier-mediated
MCT-1;SMVT
Paracellular #
# #
# #
# #
# #
# #
# #
# #
Name X..CAS SMILES Reference value Predicted a_don a_ICM a_nF a_nO
Olsalazine15722-48-2
Sherer,
Oc1ccc(N=Nc2cc(C(O)=O)c(O)cc2)cc1C(O)=O
EC., Verras, A., Madeira, M., et al, -7.154902
Mol Inform, -6.210486
2012, 31, 231–245
6 1.748999 0 6
S(C)C1OC(C(NC(=O)C2N(CC(C2)CCC)C)C(O)C)C(O)C(O)C1O
PhamLincomycin
The, H., González-?lvarez,
154-21-2 I., Bermejo, M.,-7.087247
et al, Mol -6.216968
Inform, 2011, 30,
5 376–385
1.577587 0 6
S1C2N(C(=O)C2NC(=O)\C(=N\OC)\c2occc2)C(C(O)=O)=C(C1)COC(=O)N
Cefuroxime
Skolnik
55268-75-2
S, Lin X, Wang J., et al., J Pharm-6.267606
Sci, 2010,
-6.142198
99, 3246-654 1.936298 0 8
Loperamide_Hydrochloride
Skolnik
53179-11-6
S, Lin X, Wang J., et al., J Pharm -5.36251
Sci, 2010,
-5.131416
99, 3246-651 1.419127 0 2
Irvine
Bretylium
JD, Takahashi
59-41-6
Brc1ccccc1C[N+](CC)(C)C
L, Lockhart K., et al., J -5.958607
Pharm Sci.-4.482292
1999 Jan;88(1):28-33
0 1.322203 0 0
S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1ccc(O)cc1
Amoxicillin
Sherer, EC.,
26787-78-0
Verras, A., Madeira, M., et al, -6.366531
2012, 31, 231–245
5 1.798633 0 5
Pham The,
Sotalol
S(=O)(=O)(Nc1cc(OCC(O)CNC(C)C)ccc1)C
H., González-?lvarez,
3930-20-9 I., Bermejo, M.,-5.376751
et al, Mol -5.332007
Inform, 2011, 30,
3 376–385
1.672955 0 4
OC(=O)C1N(CCC1)C(=O)C(NC(CCc1ccccc1)C(O)=O)CCCCN
Lisinopril76547-98-3
Skolnik S, Lin X, Wang J., et al., J Pharm -6.180456
Sci, 2010,
-6.636323
99, 3246-656 1.537169 0 5
Oseltamivir
O(C(CC)CC)C1C=C(CC(N)C1NC(=O)C)C(OCC)=O
Oo C, Snell
196618-13-0
P, Barrett J., et al., Int J Pharm.-4.920819
2003 May-4.942904
12;257(1-2):297-9
2 1.471737 0 4
Gabapentin
Jezyk N,60142-96-3
Li OC(=O)C1(CCCCC1)CN
C, Stewart BH., et al., Pharm Res. -5.56225
1999 -4.971249
Apr;16(4):519-26.
3 1.446464 0 2
C(NC(=O)c1nc2c(cc1)cccc2)CC(=O)N)Cc1ccccc1)CN1CC2C(CC1C(=O)NC(C)(C)C)CCCC2
PhamSaquinavir
127779-20-8 I., Bermejo, M.,-5.861697
et al, Mol -6.155581
Inform, 2011, 30,
5 376–385
1.490635 0 5
C)C(=O)C(CC(OC)(C)C(OC2OC(CC(N(C)C)C2O)C)C(C)C(=O)C(C)C1=O)C)CCCCn1cc(nc1)-c1cccnc1)C
PhamTelithromycin
191114-48-4 I., Bermejo, M.,-5.359916
et al, Mol -5.004808
Inform, 2011, 30,
1 376–385
1.498513 0 10
PhamGanciclovir
The, H.,
O=C1N=C(Nc2n(cnc12)COC(CO)CO)N
González-?lvarez,
82410-32-0 I., Bermejo, M.,-5.912455
et al, Mol Inform,
-6.168372011, 30,
4 376–385
1.849529 0 4
Pham
S(=O)(=O)(Nc1ncccc1)c1ccc(N=Nc2cc(C(O)=O)c(O)cc2)cc1
Sulfasalazine599-79-1
The, H., González-?lvarez, I., Bermejo, M.,-6.474236
et al, Mol -5.570248
Inform, 2011, 30,
4 376–385
1.869192 0 5
OC(=O)C(N(Cc1ccc(cc1)-c1ccccc1-c1[nH]nnn1)C(=O)CCCC)C(C)C
Valsartan137862-53-4
Sci, 2010,
-6.175962
99, 3246-655 1.549015 0 3
Cimetidine51481-61-9
Skolnik
S(Cc1nc[nH]c1C)CCN\C(=N\C)\NC#N
Sci, 2010,
-5.958272
99, 3246-654 1.628362 0 0
N(CC(CC(O)(C)C(OC2OC(CC(N(C)C)C2O)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C)C)C
Azithromycin
Thomas S, Brightman
83905-01-5F, Gill H., et al., J Pharm -6.130768
Sci. 2008
-5.569191
Oct;97(10):4557-74
5 1.400363 0 12
PhamFamotidine
The,
s1cc(nc1\N=C(\N)/N)CSCC/C(=N/S(=O)(=O)N)/N
76824-35-6 I., Bermejo, M.,-5.948847
et al, Mol -6.001351
Inform, 2011, 30,
4 376–385
2.014719 0 2
Cycloserine
Biganzoli E,
68-41-7
Cavenaghi
O1NC(=O)C(N)C1
LA, Rossi R., Farmaco.
-5.441291
1999 -5.301961
Sep 30;54(9):594-9
2 1.833927 0 2
Chlorothiazide58-94-6
Clc1cc2N=CNS(=O)(=O)c2cc1S(=O)(=O)N
Sci, 2010,
-5.015801
99, 3246-652 2.353295 0 4
S(O)(=O)(=O)c1cc2c3c(cc(S(O)(=O)=O)cc3c1N)C(=O)N(NNC(=O)NN)C2=O
Lucifer_Yellow
Irvine
Numerous
JD, Takahashi
for different
L, Lockhart
salts K., et al., J -6.508638
Pharm Sci.-6.646608
1999 Jan;88(1):28-33
11 2.126499 0 9
C)C(=O)C(CC(O)(C)C(OC2OC(CC(N(C)C)C2O)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C
Pham Erythromycin
114-07-8 I., Bermejo, M.,-5.780503
et al, Mol -5.617498
Inform, 2011, 30,
5 376–385
1.39719 0 13
PhamO(CC(O)CNC(C)(C)C)c1ccc(NC(=O)NC2CCCCC2)cc1
The,
Talinolol
38649-73-9 I., Bermejo, M.,-5.116907
et al, Mol -5.264199
Inform, 2011, 30,
4 376–385
1.434959 0 3
Pham
Hydrochlorothiazide
The, Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N
58-93-5 I., Bermejo, M., -6.18457
et al, Mol -5.244119
Inform, 2011, 30,
3 376–385
2.307601 0 4
Pham The,
Mannitol
69-65-8
OC(C(O)C(O)CO)C(O)CO
I., Bermejo, M.,-6.382329
et al, Mol -6.220009
Inform, 2011, 30,
6 376–385
1.457266 0 6
Terbutaline
Skolnik
Oc1cc(cc(O)c1)C(O)CNC(C)(C)C
23031-25-6
Sci, 2010,
-5.266022
99, 3246-654 1.458281 0 3
PhamMethyldopa
Oc1cc(ccc1O)CC(N)(C(O)=O)C
555-30-6 I., Bermejo, M.,-6.619789
et al, Mol -6.097429
Inform, 2011, 30,
5 376–385
1.617176 0 4
Bachmakov
O(CCNCC(OCc1c2c3c([nH]c2ccc1)cccc3)O)c1ccccc1OC
Carvedilol72956-09-3
I, Werner U, Endress B., et al., Fundam-5.159894
Clin Pharmacol.
-5.687278
2006 Jun;20(3):273-82
3 1.481453 0 4
Pham The,
Practolol
H., OC(CNC(C)C)c1ccc(NC(=O)C)cc1
González-?lvarez,
6673-35-4 I., Bermejo, M.,-5.600904
et al, Mol -5.203561
Inform, 2011, 30,
3 376–385
1.465013 0 2
Methotrexate5/2/1959
Sci, 2010,
-6.608465
99, 3246-657 1.778529 0 5
PhamFc1cc2c(nc1N1CCCCC1)N(C=C(C(O)=O)C2=O)C1CC1
Ciprofloxacin
85721-33-1 I., Bermejo, M., -5.31594
et al, Mol -5.012329
Inform, 2011, 30,
2 376–385
1.724334 1 3
C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
Doxorubicin
Sherer, EC.,
23214-92-8
Verras, A., Madeira, M., et al, Mol -6.60206
Inform,
-6.318411
2012, 31, 231–245
6 1.568093 0 11
Pham The,
Nadolol
42200-33-9 I., Bermejo, M.,-5.789146
et al, Mol Inform,
-5.386172011, 30,
4 376–385
1.413305 0 4
O)C2)C(O)CC1OC1C(OC(OC2CC3CCC4C(CC(O)C5(C)C(CCC45O)C4=CC(OC4)=O)C3(CC2)C)CC1O)C
Pham The,
Digoxin
20830-75-5 I., Bermejo, M.,-5.433209
et al, Mol -5.805867
Inform, 2011, 30,
6 376–385
1.374124 0 14
PhamAcebutolol37517-30-9
The,
O(CC(O)CNC(C)C)c1ccc(NC(=O)CCC)cc1C(=O)C
H., González-?lvarez, I., Bermejo, M.,-5.462433
et al, Mol -5.107135
Inform, 2011, 30,
3 376–385
1.476121 0 4
PhamClc1nc(n(Cc2ccc(cc2)-c2ccccc2-c2[nH]nnn2)c1CO)CCCC
The,
Losartan114798-26-4
et al, Mol -5.971997
Inform, 2011, 30,
4 376–385
1.621143 0 1
H](c3c1c(O)ccc3)C)[C@H](O)[C@@H]1[C@@](O)(C(=O)\C(=C(/O)\N)\C(=O)[C@H]1N(C)C)C2=O
PhamDoxycycline564-25-0
et al, Mol -6.495527
Inform, 2011, 30,
9 376–385
1.626166 0 8
Clc1cc2NC(=O)N(NC3CCN(CC3)CCCN3c4c(NC3=O)cccc4)c2cc1
Pham Domperidone
57808-66-9 I., Bermejo, M.,-5.420217
et al, Mol -5.528542
Inform, 2011, 30,
3 376–385
1.669611 0 2
M., Augustijns,
Sertraline
Clc1cc(ccc1Cl)[C@@H]1CC[C@H](NC)c2c1cccc2
hydrochloride
P., AAPS
79559-97-0
Annual Meeting and Exposition -5.552842
location:Baltimore
-4.821586 date:November
1 1.399352
7-11, 20040 (abstract)0
C(OC2)C)C(O)C(O)C1OC1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(O)c(OC)c1)C(OC2)=O
Etoposide33419-42-0
Sci, 2010,
-6.06161
99, 3246-653 1.493411 0 13
Disopyramide
O=C(N)C(CCN(C(C)C)C(C)C)(c1ccccc1)c1cccnc1
Teksin, ZS.,
9/5/3737
Seo, PR., Polli, JE., AAPS J.-5.372634
2010 June;-4.823609
12(2): 238–241
1 1.349795 0 1
OC(=O)C1N(CCC1)C(=O)C(NC(CCc1ccccc1)C(O)=O)C
Zhu
Enalapril
C, Jiang
75847-73-3
L, Chen TM, et al, Eur J Med Chem. -5.6363882002-5.967723
May;37(5):399-407
5 1.559457 0 5
, Helga
Fc1cc2c3N(C=C(C(O)=O)C2=O)[C@H](COc3c1N1CCN(CC1)C)C
Mo, Levofloxacin
H., Wirbitzki,
100986-85-4
E., European Journal of Pharmaceutics
-4.568636 and-4.686413
Biopharmaceutics
2 1.735473
46 (1998) 305–311
1 4
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PhamMidazolam
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PhamNifedipine21829-25-4
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PhamOmeprazole
S(=O)(Cc1ncc(C)c(OC)c1C)c1[nH]c2c(n1)cc(OC)cc2
73590-58-6 I., Bermejo, M.,-4.170696
et al, Mol -4.262893
Inform, 2011, 30,2 376–385
1.712142 0 3
Pham Coumarin
91-64-5
O1c2c(C=CC1=O)cccc2
I., Bermejo, M.,-4.110026
et al, Mol -4.118099
Inform, 2011, 30,0 376–385
1.37928 0 2
Pham O1C2C34C(C(N(CC3)C)Cc3c4c1c(OC)cc3)C=CC2O
The,
Codeine
76-57-3 I., Bermejo, M.,-4.085128
et al, Mol -4.539846
Inform, 2011, 30,1 376–385
1.425051 0 3
AbalosBiperiden
OC(CCN1CCCCC1)(C1C2CC(C1)C=C2)c1ccccc1
IS, Rodríguez
514-65-8
YI, Lozano V, Environ Toxicol-4.081446
Pharmacol.
-4.433965
2012 Sep;34(2):223-7
1 1.217361 0 1
Pham
Isradipine75695-93-1
et al, Mol Inform,
-4.22193 2011, 30,
1 376–385
1.640925 0 5
Pham
Propylthiouracil
51-52-5
S=C1NC(=CC(=O)N1)CCC
I., Bermejo, M.,-4.051343
et al, Mol -4.225361
Inform, 2011, 30,2 376–385
1.779424 0 1
Pham
Desmethyldiazepam
The, H.,Clc1cc2c(NC(=O)CN=C2c2ccccc2)cc1
González-?lvarez,
1088-11-5 I., Bermejo, M.,-4.017729
et al, Mol -4.044645
Inform, 2011, 30,1 376–385
1.61832 0 1
Pham s1c2c(cc1)\C(\c1c(CC2=O)cccc1)=C\1/CCN(CC/1)C
The,
Ketotifen
34580-13-7 I., Bermejo, M.,-3.954677
et al, Mol Inform,
-4.48222011, 30,
0 376–385
1.420448 0 1
PhamOxazepam
The, Clc1cc2c(NC(=O)C(O)N=C2c2ccccc2)cc1
604-75-1 I., Bermejo, M.,-3.946538
et al, Mol -4.148992
Inform, 2011, 30,2 376–385
1.707193 0 2
Plot of predicted logPapp versus experimental logPapp for the training set (blue) and the exte
Williams plot of leverages versus prediction errors. The horizontal line represents the
(h* = 3p/n ≈ 0.100), and the vertical lines indicate the place of ±3 standard devia
a_nPBCUT_SLOGP_2
BCUT_SMR_0 b_double b_triple chiralGCUT_PEOE_2
PEOE_VSA.0
PEOE_VSA.3
PEOE_VSA.0.1
0 0.777036 -1.878181 3 0 0 0.159578 94.85097 0 0
0 0.463111 -2.536716 1 0 9 0.066282 108.4509 34.05117 0
0 0.57626 -2.40015 6 0 2 0.082349 33.82553 67.95063 0
0 0.805915 -2.532151 1 0 0 0.061293 49.63402 0 194.119
0 0.418931 -2.51998 0 0 0 -0.023712 51.88623 0 59.43334
0 0.587172 -2.391698 3 0 4 0.077028 92.64243 22.07472 31.61699
0 0.585691 -2.394386 0 0 1 0.070855 123.0475 30.51699 15.8085
0 0.685141 -2.437721 3 0 3 0.075017 110.6595 20.09865 81.25102
0 0.321359 -2.47891 3 0 3 0.020134 137.8594 37.21655 0
0 0.475779 -2.558088 1 0 0 0.091306 79.04247 0 0
0 0.615307 -2.645078 4 0 6 0.063834 268.7444 15.15807 81.25102
0 0.370552 -2.568532 4 0 13 -0.061209 348.1356 85.82451 0
0 0.568935 -2.323446 2 0 0 0.15055 0 51.13915 0
0 0.806459 -1.98342 2 0 0 0.127261 90.23303 10.10561 75.80019
0 0.697301 -2.422184 2 0 1 0.080212 194.119 6.699551 89.55299
0 0.443341 -2.201096 1 1 0 0.065612 0 58.68998 0
0 0.123 -2.595015 1 0 18 -0.107625 343.7185 61.03399 0
0 0.437838 -2.167896 2 0 0 -0.001289 15.8085 0 40.09173
0 0.34241 -2.155857 1 0 1 0.039719 0 0 0
0 0.766205 -2.03396 1 0 0 0.07794 50.70462 14.62536 0
0 0.748866 -2.096288 3 0 0 0.139172 39.05754 6.699551 0
0 0.322909 -2.593167 2 0 18 -0.078495 341.51 69.49251 0
0 0.576308 -2.528879 1 0 1 0.081644 230.5018 30.51699 0
0 0.656622 -2.20028 0 0 0 0.07267 50.70462 14.62536 8.075207
0 0.548889 -2.44159 0 0 4 0.214107 0 0 0
0 0.411026 -2.43283 0 0 1 0.055763 122.0509 8.458519 0
0 0.608169 -2.327153 1 0 1 0.181195 61.02544 16.91704 18.01704
0 0.717654 -2.332763 0 0 1 0.063373 164.7106 100.0749 15.8085
0 0.54776 -2.370049 1 0 1 0.078613 92.64243 8.458519 31.61699
0 0.605083 -2.308333 3 0 1 0.089795 85.74203 29.08068 0
0 0.754451 -2.467642 3 0 0 0.138612 94.85097 9.020845 0
0 0.620794 -2.525945 3 0 6 0.081412 83.45955 61.03399 0
0 0.47932 -2.445873 0 0 3 0.07353 119.8423 47.43403 20.22557
0 0.512719 -2.746081 2 0 21 0.080421 282.3444 81.26811 2.20854
0 0.476235 -2.394433 2 0 1 0.062386 151.4593 38.97551 0
0 0.708252 -2.336049 0 0 0 0.073735 133.0936 9.010758 89.55299
0 0.608628 -2.550759 5 0 6 0.063995 67.65105 16.91704 18.01704
0 0.78558 -2.533101 2 0 0 0.072641 158.085 0 0
0 0.822013 -2.428281 0 0 2 0.068568 65.44252 0 85.66809
0 0.530952 -2.558937 1 0 10 0.053127 65.44252 140.8094 4.417079
0 0.692526 -2.482991 1 0 1 0.066187 151.4593 0 97.05951
0 0.677006 -2.375274 3 0 3 0.076135 92.64243 20.09865 81.25102
0 0.576489 -2.452421 3 0 1 -0.069684 45.21695 31.07932 0
0 0.805915 -2.502519 1 0 1 0.079419 31.61699 22.05847 115.0765
0 0.59779 -2.467628 0 0 0 0.038464 47.42548 0 0
0 0.590531 -2.509369 1 0 1 0.026129 94.85097 0 0
0 0.688335 -2.321889 1 0 0 0.052404 47.42548 0 153.3192
0 0.609248 -2.644878 2 0 5 0.060498 333.9544 8.458519 0
0 0.580655 -1.862542 2 0 0 0.055645 0 38.09143 0
0 0.751734 -2.478748 0 0 1 0.048801 115.0765 20.21141 0
0 0.805915 -2.428977 1 0 2 0.059162 119.5676 97.66549 0
0 0.576489 -2.452421 3 0 1 -0.069684 45.21695 31.07932 0
0 0.611664 -2.439579 0 0 0 -0.031009 162.576 0 0
0 0.676999 -2.465366 3 0 4 0.062127 153.0021 97.03729 166.6866
0 0.694875 -2.33651 0 0 1 0.079471 65.44252 0 79.04247
0 0.529442 -2.553161 9 0 9 0.039666 275.7188 52.57547 31.61699
0 0.506134 -2.675361 4 0 7 0.043978 176.102 16.91704 18.01704
0 0.500085 -2.674099 2 1 6 0.022538 164.7106 8.458519 47.42548
0 0.575404 -2.296771 5 0 3 0.10342 13.1595 8.458519 21.48095
0 0.428939 -2.570377 7 0 14 0.048213 309.5443 147.5089 81.25102
0 0.655192 -2.49505 1 0 3 0.075601 63.23398 22.05847 81.25102
0 0.645954 -2.629804 0 1 5 0.057475 162.502 0 65.44252
0 0.77848 -2.458617 1 0 0 0.041141 112.868 0 0
0 0.778692 -2.328154 0 0 0 0.002618 33.82553 90.18005 0
0 0.508698 -2.088736 0 0 0 -0.034174 33.82553 118.1659 2.20854
0 0.674987 -2.469169 1 0 0 0.065246 67.65105 0 53.81863
0 0.688984 -2.557888 0 0 1 0.079518 160.2935 8.458519 223.5275
0 0.55501 -2.574478 4 0 8 0.049645 187.4934 8.458519 49.63402
0 0.632918 -2.421553 1 0 0 -0.004849 63.23398 104.5659 0
0 0.805915 -2.529742 1 0 0 0.07327 130.885 8.458519 15.8085
0 0.446319 -2.228202 4 0 1 -0.050675 133.2414 57.7169 18.01704
0 0.644001 -2.641878 1 0 4 0.051889 103.6851 44.11695 45.21695
0 0.505662 -2.631069 5 0 6 0.004346 158.085 16.91704 18.01704
0 0.737519 -2.362914 2 0 2 0.081722 223.5275 16.91704 0
0 0.751935 -2.405113 0 1 1 0.024979 133.0936 22.05847 15.8085
0 0.492736 -2.682261 4 0 8 0.042575 191.9105 16.91704 18.01704
0 0.677509 -2.378613 1 0 1 0.079274 124.2594 38.97551 81.25102
0 0.76291 -2.503299 0 0 1 0.072496 31.61699 44.11695 115.0765
0 0.602546 -2.505416 1 0 5 0.078657 31.61699 38.97551 81.25102
0 0.441299 -2.147077 2 0 0 -0.008805 0 17.89011 0
0 0.436941 -2.399327 1 0 0 -0.024182 90.43389 35.65843 0
0 0.685441 -2.372622 0 0 0 0.04546 124.0586 0 67.65105
0 0.752655 -2.522469 0 0 0 0.066987 176.102 35.65843 65.44252
0 0.733848 -2.610896 1 0 5 0.074032 67.65105 16.91704 33.82553
0 0.706595 -2.412463 1 0 2 0.09534 110.6595 8.458519 81.25102
0 0.580587 -2.531351 4 0 9 0.035355 223.6014 13.3991 38.24261
0 0.765095 -2.481907 4 0 0 0.060155 133.1675 11.19056 0
0 0.50651 -2.671762 4 0 8 0.032484 189.7019 16.91704 18.01704
0 0.652559 -2.355393 0 0 2 0.072313 31.61699 8.458519 79.04247
0 0.614522 -2.516563 3 0 0 -0.007781 115.0765 8.458519 0
0 0.467547 -2.384939 3 0 0 -0.049026 214.6933 0 36.03407
0 0.878235 -2.04345 1 0 0 0.076177 79.04247 0 33.82553
0 0.678803 -2.152546 0 0 0 0.038999 110.6595 0 0
0 0.53542 -2.394416 0 0 1 0.031087 90.43389 66.17542 33.82553
0 0.847308 -2.002199 2 0 1 0.06818 115.0765 0 0
0 0.76338 -1.952968 2 0 0 0.085449 130.885 44.11695 0
0 0.675926 -2.441393 1 0 1 0.059108 74.6254 8.458519 162.502
0 0.761632 -2.182109 2 0 1 0.073902 128.6765 8.458519 49.63402
0 0.709331 -2.408986 2 0 0 0.011255 158.085 22.05847 24.64265
0 0.712602 -2.529138 2 0 0 0.064853 164.7845 53.09897 42.30027
0 0.805915 -2.181831 1 0 1 0.073828 97.05951 0 65.44252
0 0.795511 -1.953941 2 0 0 0.073689 99.31171 0 43.62485
0 0.595757 -2.18028 1 0 1 0.05477 79.04247 35.65843 51.84256
0 0.792227 -2.373994 0 0 0 0.024156 148.2363 0 0
0 0.661708 -2.472806 2 0 1 0.062225 225.8099 0 49.63402
0 0.448833 -2.64313 1 0 4 -0.019797 65.44252 52.57547 18.01704
0 0.805915 -2.080046 2 0 0 0.079413 0 0 162.502
0 0.641733 -2.39444 1 0 1 0.067859 137.8594 52.57547 29.40845
0 0.488077 -2.691521 3 0 7 0.024856 176.102 16.91704 2.20854
0 0.240759 -2.153173 2 0 0 -0.114184 0 42.68063 0
0 0.83391 -1.914095 1 0 0 0.117137 83.45955 0 0
0 0.653431 -2.346561 1 0 0 0.015863 142.3504 17.44054 42.30027
0 0.325347 -2.498632 2 0 0 0.008588 110.6595 0 0
0 0.840596 -1.987572 3 0 0 0.059702 115.0765 11.19056 0
0 0.670199 -1.982114 1 0 0 0.082701 63.23398 0 0
0 0.503694 -2.362497 1 0 1 0.061622 106.2424 0 67.65105
0 0.784495 -2.078414 2 0 0 0.065226 130.885 0 0
0 0.805915 -2.163727 1 0 0 0.079856 162.502 8.458519 0
0 0.484192 -2.690464 1 0 8 -0.014328 318.3784 8.458519 155.8764
0 0.765322 -1.980277 1 0 0 0.046107 130.885 31.49007 0
0 0.436304 -2.563639 3 0 0 -0.078887 169.4764 78.01641 26.31901
0 0.691534 -2.6466 1 0 4 0.043012 99.26804 25.37556 18.01704
0 0.632569 -2.742613 0 0 0 0.055286 101.4766 0 0
0 0.69997 -2.399983 0 0 1 0.061295 177.6447 0 0
0 0.74915 -2.332856 0 0 0 0.036104 117.359 0 0
0 0.650767 -2.413315 0 0 2 0.06801 90.43389 8.458519 115.0765
0 0.721252 -2.243877 3 0 1 0.066224 65.44252 8.458519 81.25102
0 0.642902 -2.394614 1 0 1 0.071705 92.64243 30.51699 76.83393
0 0.692009 -1.996238 2 0 0 0.072957 130.885 35.65843 0
0 0.798554 -1.963801 2 0 0 0.079761 162.502 0 0
0 0.714608 -2.64412 2 0 4 0.051996 65.44252 25.37556 63.23398
0 0.425613 -2.474987 0 1 1 -0.107129 171.6849 142.6337 36.03407
0 0.817645 -1.983372 1 0 0 0.049753 115.0765 20.29951 0
0 0.871231 -2.139314 1 0 0 0.067848 47.42548 40.59901 0
0 0.241073 -2.444936 0 0 1 -0.060462 88.22535 98.77403 0
0 0.695636 -2.335773 0 0 0 0.061806 124.0586 0 67.65105
0 0.666551 -2.135847 2 0 0 0.04881 115.1505 0 0
0 0.640175 -2.394238 0 0 1 0.085168 124.2594 30.51699 0
0 1.007872 -1.864035 2 0 0 0.05618 49.63402 0 0
0 0.34035 -2.229673 5 0 1 -0.059468 117.433 57.7169 18.01704
0 0.56009 -2.330849 5 0 0 -0.017718 103.833 57.7169 115.0765
0 0.209531 -2.361629 1 0 0 -0.060286 117.6338 20.29951 51.84256
0 0.697634 -2.165853 2 0 0 0.069859 128.7504 11.19056 0
0 0.752088 -2.319268 1 0 0 0.066538 108.4509 22.05847 169.1276
0 0.497914 -2.225993 5 0 1 -0.022495 112.9419 35.65843 0
0 0.816982 -1.86684 0 0 0 0.074569 49.63402 11.19056 0
0 0.688594 -2.382516 1 0 1 0.046961 105.9676 33.24904 0
0 0.495704 -2.688372 2 0 6 0.010119 191.9105 16.91704 2.20854
0 0.561145 -2.431591 1 0 1 0.017508 183.0763 8.458519 0
0 0.450498 -2.691106 3 0 7 0.010215 176.102 25.37556 2.20854
0 0.363789 -2.688705 3 0 6 -0.032959 191.9105 16.91704 2.20854
0 0.795547 -2.22916 1 0 1 0.184249 31.61699 23.61659 18.01704
0 0.664585 -2.390538 7 0 2 0.100441 79.04247 24.58966 0
0 0.5613 -2.543509 0 0 14 0.19723 0 47.43403 0
0 0.633192 -2.570032 4 0 2 0.088499 117.2851 53.99812 31.61699
0 0.531732 -2.750485 2 0 15 0.109781 144.485 69.49251 2.20854
0 0.700694 -2.298111 6 0 0 0.100322 94.85097 61.03399 0
0 0.642969 -2.398521 8 0 2 0.095641 0 82.20187 19.9931
0 0.656496 -2.408843 1 0 1 0.10372 63.23398 74.63394 0
0 0.5678 -2.522866 0 0 9 0.196388 0 25.37556 0
0 0.485624 -2.478481 3 0 3 0.068657 108.4509 15.15807 0
0 0.562399 -2.444331 4 0 2 0.078799 88.22535 33.15972 65.80934
0 0.580425 -2.315832 3 0 3 0.114989 0 16.91704 0
0 0.788116 -2.403903 4 0 3 0.113127 33.82553 44.35029 46.98503
0 0.612115 -2.391697 3 0 4 0.066387 61.02544 22.07472 79.04247
0 0.508353 -2.651248 5 0 22 0.033186 262.1188 136.7765 83.45955
0 0.695877 -2.392372 6 0 2 0.119661 15.8085 28.43623 33.59305
0 0.805915 -2.382651 2 0 0 0.083224 178.3105 0 0
0 0.55343 -2.310891 3 0 3 0.16252 0 19.64908 0
0 0.376797 -2.313393 1 0 0 0.071374 0 15.8085 0
0 0.490148 -2.54084 3 0 11 0.078135 135.6508 16.91704 0
0 0.394641 -2.121527 2 0 0 0.056173 0 20.29951 0
0 0.549028 -2.393613 8 0 2 0.10821 2.20854 24.48411 49.40155
0 0.356454 -2.173759 2 0 0 0.020493 0 0 0
0 0.643937 -2.311833 0 0 1 0.054365 52.91316 12.31415 89.32622
0 0.559303 -2.380132 3 0 3 0.06049 122.0509 42.15713 81.25102
0 0.625432 -1.974312 0 0 0 0.00696 69.70105 29.86623 21.24183
0 0.761912 -2.396694 4 0 3 0.094036 2.20854 15.37516 79.04247
0 0.544478 -2.402981 6 0 2 0.000682 31.61699 57.19426 17.78456
0 0.50137 -2.565526 4 0 8 0.077567 155.8764 25.37556 33.82553
0 0.467322 -2.73422 3 0 12 0.069719 191.9105 74.63394 47.42548
0 0.539843 -2.406162 6 0 3 0.06904 45.21695 15.37516 51.84256
0 0.544077 -2.402664 5 0 3 0.062189 2.20854 42.57507 107.57
0 0.805915 -2.51027 1 0 0 0.083241 225.736 50.27761 4.417079
0 0.369828 -2.384049 3 0 1 0.009086 61.02544 93.49713 0
0 0.598236 -2.379841 1 0 2 0.082511 126.468 44.11695 33.82553
0 0.651336 -2.414758 3 0 0 0.082223 67.72499 9.020845 0
0 0.534986 -2.402417 4 0 2 0.0361 38.08406 8.675612 28.52755
0 0.322796 -2.595446 2 0 18 -0.083475 341.51 105.1509 0
0 0.615676 -2.67951 3 0 6 0.019514 194.119 0 36.03407
0 0.520556 -2.55316 7 0 9 0.040046 214.6933 61.03399 31.61699
0 0.567009 -2.380697 3 0 5 0.156591 15.85216 8.458519 59.43334
0 0.563537 -2.61442 3 1 6 0.038313 148.9021 8.458519 79.04247
0 0.76382 -2.222894 2 0 1 0.077178 135.3761 0 0
0 0.805915 -2.502519 1 0 1 0.079419 31.61699 22.05847 115.0765
0 0.550654 -2.403988 5 0 2 0.081093 2.20854 50.49471 31.61699
0 0.617438 -2.219725 4 0 2 0.105275 63.23398 19.64908 0
0 0.660593 -2.558524 1 0 2 0.00567 250.7274 0 20.22557
0 0.768481 -2.064771 1 2 0 0.082685 146.7675 0 36.03407
0 0.700327 -2.277444 1 0 1 0.061816 116.348 15.71031 33.82553
0 0.720337 -2.358713 0 0 1 0.071842 76.83393 0 166.9191
0 0.668035 -2.413688 3 0 0 0.127902 45.21695 9.020845 0
0 0.80308 -2.037692 3 0 0 0.065606 123.7962 4.184601 26.85119
0 0.525246 -2.363131 2 0 2 0.063569 207.719 74.63394 18.01704
0 0.68891 -2.236388 1 0 0 0.01759 96.82703 35.65843 0
0 0.568996 -2.38609 2 0 1 0.011627 47.42548 81.89582 0
0 0.539477 -2.436884 3 0 1 0.063267 140.0679 42.35798 0
0 0.781669 -1.983372 0 0 0 0.100915 39.6922 0 88.42403
0 0.625659 -2.310485 0 0 1 -0.003792 92.64243 35.65843 18.01704
0 0.483668 -2.562892 3 0 7 0.05714 234.9189 16.91704 67.65105
0 0.749051 -2.302481 3 0 1 0.086089 73.91439 70.57712 31.61699
0 0.546022 -2.432771 1 0 1 -0.014787 63.23398 90.96594 0
0 0.589326 -2.0552 2 0 0 0.080305 101.5505 0 33.82553
0 0.689274 -2.321745 1 0 2 0.059627 76.83393 0 81.25102
0 0.484987 -2.676388 4 0 9 0.020089 205.5104 16.91704 18.01704
0 0.2142 -2.58305 5 0 5 -0.001029 305.1272 20.09865 0
0 0.684318 -2.321903 2 0 0 0.051863 36.03407 22.05847 117.2851
0 0.805915 -2.383205 2 0 1 0.081014 234.9189 0 0
0 0.678306 -2.336167 0 0 1 0.058771 33.82553 30.51699 144.485
0 0.713587 -2.385668 2 0 0 0.066955 128.6765 35.65843 0
0 0.805915 -1.983881 0 0 0 0.094211 63.23398 0 0
0 0.783904 -2.182204 1 0 1 0.070355 155.8764 0 18.01704
0 0.663969 -2.337725 2 0 0 0.06484 196.3276 0 89.55299
0 0.737582 -2.28047 4 0 1 0.079574 47.42548 9.020845 0
0 0.696509 -2.032342 0 0 0 0.003442 77.8306 0 10.88415
0 0.410387 -2.688365 4 0 7 -0.033142 191.9105 18.8931 2.20854
0 0.818347 -1.979143 4 0 0 0.058222 51.61009 24.79052 0
0 0.763013 -2.377732 1 0 1 0.058939 49.63402 62.1186 49.63402
0 0.714664 -2.663703 2 0 2 0.068869 128.6765 8.458519 0
0 0.669423 -2.508018 1 0 0 0.062027 139.2542 22.05847 18.01704
0 0.123 -2.468284 1 0 0 -0.110349 58.8169 0 0
0 0.805915 -1.985093 0 0 0 0.079775 47.42548 10.10561 8.075207
0 0.743022 -1.864399 1 0 0 0.150409 63.23398 0 0
0 0.805915 -1.993363 0 0 0 0.08017 120.7651 6.699551 33.82553
0 0.693105 -1.900293 0 0 0 0.113763 67.65105 11.19056 21.48095
0 0.62531 -2.488823 3 0 2 0.068037 90.43389 18.04169 0
0 0.765385 -2.337282 1 0 1 0.063315 63.23398 50.8165 0
0 0.473491 -2.301603 2 0 2 0.058654 61.02544 6.699551 0
0 0.592655 -2.451204 2 0 1 -0.06612 15.8085 28.70875 0
0 0.677533 -2.368057 0 0 0 0.040321 81.03581 22.05847 97.05951
0 0.505044 -2.394405 0 0 1 -0.014275 183.0763 96.69241 0
0 0.640359 -2.38746 3 0 3 0.062916 124.2594 23.83368 0
0 0.715394 -2.293521 4 0 1 0.060936 239.336 0 65.44252
0 0.441904 -2.301868 0 0 0 0.027316 126.468 0 47.42548
0 0.725218 -1.988477 3 0 0 0.105558 51.84256 0 0
0 0.679605 -2.165122 2 0 0 0.065419 110.7334 19.76062 0
0 0.700977 -2.074045 1 0 0 0.084589 153.6679 0 20.22557
0 0.766689 -2.372645 0 0 1 0.051578 97.10317 0 77.45038
0 0.736505 -2.376078 1 0 1 0.072905 51.84256 22.05847 196.3276
0 0.543041 -2.522831 1 0 0 0.005661 173.8935 11.19056 28.52755
0 0.762825 -2.228741 1 0 1 0.072513 0 6.699551 81.25102
0 0.579881 -2.674045 3 1 6 0.025846 164.7106 8.458519 63.23398
0 0.651712 -2.399273 0 1 1 0.087481 81.25102 11.19056 0
0 0.805915 -1.990236 0 0 0 0.093038 42.80755 10.10561 75.80019
0 0.751112 -2.320699 1 1 1 0.09474 79.04247 0 0
0 0.805125 -2.051673 2 0 0 0.081896 115.0765 22.05847 2.20854
0 0.536893 -2.256244 0 0 1 0.012791 65.44252 0 0
0 0.689245 -2.149047 2 0 0 0.078431 95.61516 30.95118 15.8085
0 0.634234 -2.313858 1 0 2 0.02078 112.868 17.44054 42.30027
0 0.567787 -2.45076 3 0 0 -0.044632 67.72499 9.020845 0
0 0.528315 -2.574736 0 0 2 -0.051929 115.0765 35.65843 15.8085
0 0.790297 -2.324007 0 0 1 0.075685 120.2112 0 61.39426
0 0.805126 -2.383736 0 0 2 0.021586 63.23398 78.90139 0
0 0.857324 -2.139619 1 0 0 0.123252 101.4766 0 31.61699
0 0.2142 -2.474791 0 0 4 -0.067775 0 71.7096 0
0 0.320793 -2.292927 1 0 0 -0.01927 0 0 0
0 0.708568 -2.042975 1 0 0 0.097697 108.4509 0 2.20854
0 0.769976 -2.217739 3 0 2 0.067016 51.84256 18.04169 0
0 0.639387 -2.288935 3 1 0 0.018227 173.534 33.89946 0
0 0.644001 -2.641878 1 0 4 0.051889 103.6851 44.11695 45.21695
0 0.652559 -2.355393 0 0 2 0.072313 31.61699 8.458519 79.04247
0 0.735272 -2.180734 3 0 1 0.045531 130.885 0 0
0 0.479041 -2.070803 0 0 0 -0.107129 83.45955 142.6337 18.01704
0 0.782769 -2.518416 3 0 0 0.069007 160.2935 8.458519 0
0 0.591188 -2.15175 1 0 0 0.032635 87.71809 0 0
0 0.688386 -2.310137 0 0 1 0.072389 45.21695 0 81.25102
0 0.638423 -2.438337 0 0 1 0.05 92.64243 66.17542 0
0 0.726114 -2.281339 2 0 1 0.067995 110.6595 0 65.44252
0 0.636776 -2.337328 3 0 1 0.072748 45.21695 0 81.25102
0 0.123 -2.774291 0 0 2 -0.131181 155.8764 0 0
0 0.576651 -2.39442 0 0 1 0.078477 124.2594 30.51699 33.82553
0 0.6007 -2.533449 2 0 1 0.05294 79.04247 20.29951 67.65105
0 0.521984 -2.303501 2 0 2 0.062804 76.83393 8.458519 67.65105
0 0.457708 -2.27436 2 0 0 0.001864 90.43389 0 0
0 0.656334 -2.025191 2 0 0 0.086665 13.16662 0 0
0 0.280481 -2.434426 1 0 0 -0.02649 122.0509 0 0
0 0.773767 -1.993042 3 0 1 0.078313 49.63402 30.42768 35.80159
0 0.805915 -2.046833 0 0 0 0.051462 81.25102 0 0
0 0.890412 -1.805108 1 0 0 0.092606 47.42548 0 0
0 0.568978 -2.104574 0 0 0 -0.058513 110.6595 71.31686 0
0 0.768998 -1.919137 2 0 0 0.077448 81.25102 0 0
0 0.605757 -2.610901 1 0 5 0.048097 67.65105 44.11695 33.82553
0 0.68764 -2.534724 1 0 4 0.059963 87.87663 0 110.6595
0 0.430256 -2.281242 4 0 1 -0.048783 164.8584 35.65843 37.57902
0 0.495125 -2.284231 3 0 0 0.079452 67.72499 0 0
0 0.816929 -1.954385 2 0 0 0.078026 130.885 0 0
0 0.629531 -2.435492 2 0 0 0.030198 31.61699 28.21914 94.26978
0 0.805915 -2.002437 2 0 1 0.079848 130.885 0 0
ng set (blue) and the external Caco-2 test set (red)
zontal line represents the warning leverage value

lace of ±3 standard deviation units.
PEOE_VSA.2
PEOE_VSA.3.1
PEOE_VSA.6
PEOE_VSA_FPNEG
PEOE_VSA_HYD
PEOE_VSA_PPOS
SlogP_VSA0SlogP_VSA3SlogP_VSA7SMR_VSA2
45.97592 27.13384 0 0.104665 202.694 29.417 50.77045 50.77045 105.8591 50.77045
19.76062 0 2.503756 0.206079 254.5458 38.32509 119.5517 18.43958 0 22.42155
44.2128 0 2.503756 0.196158 188.2156 102.1651 50.90794 63.54505 55.1928 43.39598
0 0 0 0.056735 438.1692 12.94953 25.38523 55.31873 247.0046 0
0 0 0 0 140.728 108.3979 0 18.43958 70.57274 3.055105
51.07003 13.56692 0 0.148133 219.4296 47.30711 76.29317 25.38523 70.57274 43.39598
8.075207 0 2.503756 0.180399 212.9058 31.38451 54.39587 39.36584 70.57274 18.01075
44.87633 0 0 0.120091 297.4845 42.36653 50.90794 87.64961 88.21592 68.7812
17.74249 0 2.503756 0.118691 253.1934 27.65803 50.90794 20.92626 17.64319 18.01075
31.30941 0 0 0.085366 130.6514 14.7085 32.89719 43.82481 0 25.38523
17.74249 0 0 0.145073 481.9102 51.79812 112.3147 36.87916 198.7921 62.85384
0 0 10.01502 0.11495 649.1064 57.07503 25.38523 18.43958 109.6573 17.64319
17.74249 11.36515 2.503756 0.214012 80.2468 99.29754 83.66764 41.85252 16.78553 0
64.42552 13.56692 5.682576 0.055321 309.8144 18.8931 25.38523 25.38523 193.6462 26.93596
32.409 0 0 0.063864 358.8886 38.8486 0 25.38523 153.0301 46.45903
25.44319 17.74249 0 0.08618 200.5518 40.47209 36.0215 82.90542 16.78553 52.80703
0 0 15.02254 0.129739 585.7506 61.04254 126.9261 18.43958 0 13.23239
55.2456 0 17.74249 0.099026 215.6914 49.14061 129.983 17.23356 15.81601 0
17.74249 0 0 0.216796 28.62775 41.70756 53.52227 20.92626 0 20.62508
40.09173 0 5.682576 0.168514 161.8383 24.1777 47.69643 0 35.28637 19.50647
9.42104 0 0 0.395611 157.2098 51.70881 165.0755 0 58.07548 56.64363
0 0 15.02254 0.155673 535.5192 61.04254 126.9261 0 0 17.64319
0 5.682576 2.503756 0.111632 308.8585 17.44054 72.40662 39.36584 70.57274 36.0215
32.01652 0 5.682576 0.168514 161.8383 24.1777 47.69643 18.01075 35.28637 19.50647
0 0 0 0.510827 0 77.95103 152.3114 41.85252 0 0
0 27.13384 0 0.083723 210.6683 0 94.16643 18.43958 52.92955 18.01075
31.30941 27.13384 0 0.068352 170.2113 14.7085 83.66764 25.38523 52.92955 25.38523
0 13.56692 7.511268 0.04989 344.7765 14.7085 65.39575 57.80542 203.5092 34.79628
0 0 0 0.155694 195.825 12.94953 43.39598 18.43958 70.57274 18.01075
27.13384 11.36515 0 0.140672 294.7213 58.0481 86.92944 50.77045 91.64654 71.90552
13.56692 0 0 0.159888 211.835 23.16702 6.248628 62.26438 34.85754 40.75487
17.74249 27.13384 7.511268 0.208446 292.4131 45.22549 170.8232 20.92626 52.92955 0
0 0 2.503756 0.164734 247.877 0 105.1663 39.36584 52.92955 18.01075
0 0 15.02254 0.177376 454.4305 67.29252 152.3114 20.92626 17.64319 17.64319
0 0 2.503756 0.157018 280.0175 12.94953 54.39587 39.36584 52.92955 18.01075
18.84208 0 0 0.049795 334.0795 33.24904 25.38523 0 153.0301 16.66301
0 40.70076 0 0.190135 259.0695 29.86657 109.0529 50.77045 58.17298 59.59205
9.42104 11.36515 0 0.06963 327.6686 34.88108 24.01433 73.75832 123.5023 24.01433
0 0 0 0.021396 259.913 0 18.01075 0 123.5023 18.01075
0 13.56692 17.52629 0.138932 302.5626 89.35099 120.1552 64.83663 70.57274 8.821592
17.74249 0 0 0.051641 340.559 12.94953 32.89719 18.43958 157.931 0
27.13384 0 0 0.140481 241.4255 42.36653 18.01075 69.21003 88.21592 68.7812
13.56692 0 2.503756 0.128647 258.2344 23.16702 17.24852 120.0698 34.85754 40.75487
13.56692 0 2.503756 0.042576 324.6177 36.76698 0 159.4356 158.7887 25.38523
0 0 16.96553 0.088641 147.5576 26.87214 40.06809 63.71529 34.85754 29.96045
0 71.45181 5.007512 0.088625 232.7269 75.15749 58.02128 78.73167 52.92955 51.54054
0 0 0 0 288.8431 0 0 21.62515 158.7887 3.185575
19.76062 13.56692 0 0.09711 458.1903 25.89906 86.79195 54.11272 141.1455 46.39383
35.48498 5.682576 0 0.12599 144.3259 28.63111 131.5888 0 0 0
0 9.42104 2.503756 0.067561 355.769 0 61.90783 36.87916 110.9438 27.13177
0 0 7.511268 0.055072 445.1004 14.05808 14.1242 115.6108 174.7165 3.124314
13.56692 0 2.503756 0.128647 258.2344 23.16702 17.24852 120.0698 34.85754 40.75487
0 0 0 0.016497 338.7742 0 3.124314 73.75832 92.5042 3.124314
0 0 0 0.123276 556.2336 49.58958 79.41748 0 224.8494 58.44305
0 35.72591 2.503756 0.028566 269.3439 9.045502 29.01064 18.43958 158.7887 25.77027
0 19.2495 10.01502 0.133795 619.7355 45.68361 123.1771 55.31873 90.27377 58.07548
0 0 0 0.219254 211.0361 30.51699 76.15568 20.92626 52.92955 13.23239
0 0 0 0.10296 236.4031 0 25.38523 17.03057 17.64319 17.64319
5.682576 0 2.503756 0.179101 110.1191 87.90613 43.39598 38.14062 46.86471 82.08981
0 13.56692 10.01502 0.123647 628.4388 37.22509 76.15568 18.43958 52.92955 22.05398
0 0 2.503756 0.110236 224.5091 14.7085 25.38523 20.92626 88.21592 0
0 13.56692 0 0.05148 249.97 0 50.77045 17.03057 52.92955 8.821592
0 5.682576 0 0.018648 299.039 0 0 73.75832 123.5023 0
18.84208 0 0 0.177252 176.6979 49.58104 25.38523 0 120.0717 18.24204
0 0 7.511268 0.066065 251.1685 15.68157 98.79404 0 52.50073 0
0 0 0 0.077102 290.7675 36.30296 3.124314 92.19789 109.1779 3.124314
0 0 0 0.056492 453.178 0 50.77045 55.31873 247.0046 4.410796
0 0 5.007512 0.122325 298.5371 29.417 25.38523 0 52.92955 22.05398
0 0 7.511268 0.089598 292.5655 37.08963 58.02128 73.75832 95.19627 3.124314
0 0 0 0.112957 306.5986 0 25.38523 55.31873 141.1455 9.121018
0 5.682576 0 0.091559 289.487 29.417 18.01075 20.92626 52.92955 18.01075
0 0 2.503756 0.073113 275.7752 0 36.38511 36.87916 110.1474 8.821592
0 0 0 0.219254 211.0361 30.51699 50.77045 20.92626 52.92955 13.23239
13.56692 0 0 0.137697 314.7479 14.7085 50.77045 25.38523 169.8769 34.50625
0 17.74249 2.503756 0.044656 308.3304 0 0 66.10068 123.5023 9.121018
0 0 0 0.208596 226.8445 30.51699 76.15568 20.92626 52.92955 17.64319
0 0 2.503756 0.101822 311.5605 0 54.39587 57.80542 158.7887 18.01075
0 0 2.503756 0.043289 333.1093 22.05847 25.38523 154.9767 158.7887 0
0 0 5.007512 0.12523 209.8091 14.7085 25.38523 20.92626 88.21592 0
0 0 0 0.214636 85.68903 55.18059 3.124314 0 16.78553 19.90984
0 0 2.503756 0.0699 276.5011 12.94953 61.90783 73.75832 35.28637 18.01075
0 0 0 0 300.1075 0 3.124314 36.87916 141.1455 3.124314
0 5.682576 2.503756 0.045938 401.6616 15.68157 10.99989 55.31873 216.0065 9.121018
0 13.56692 2.503756 0.071157 201.3176 8.458519 61.77034 18.43958 70.57274 4.410796
17.74249 13.56692 0 0.104143 269.3445 12.94953 101.6784 18.43958 141.1455 18.01075
0 5.682576 0 0.089587 432.5165 38.8486 18.01075 36.87916 73.75832 35.65393
9.42104 0 0 0.037583 329.9774 17.44054 3.124314 110.6375 140.7166 3.124314
0 0 0 0.238113 224.636 30.51699 76.15568 20.92626 52.92955 13.23239
0 0 0 0.107559 159.717 0 43.39598 0 88.21592 18.01075
0 0 5.90236 0.102244 312.4628 12.94953 0 73.75832 60.33873 9.121018
0 0 0 0.0501 352.0241 12.94953 0 36.87916 94.15824 0
13.56692 5.682576 0 0.052625 229.5285 14.7085 0 25.38523 123.5023 25.38523
0 47.09106 18.51202 0.079069 219.7439 62.05516 10.99989 20.92626 109.7186 25.23813
0 0 5.007512 0.084221 263.7594 0 54.39587 60.2921 70.57274 18.01075
0 13.56692 0 0.095497 210.246 25.89906 25.38523 0 123.5023 0
5.682576 0 0 0.15188 194.0837 34.88108 0 0 145.4338 16.78553
0 0 0 0.038823 335.8929 0 0 0 176.4318 0
13.56692 0 0 0.111028 202.5445 14.7085 0 25.38523 158.7887 25.38523
0 0 0 0.06261 306.4858 19.19951 0 60.99099 105.4303 3.185575
0 0 21.75325 0.092994 372.6775 27.23974 63.42639 18.43958 123.5023 53.97723
13.56692 0 0 0.111989 187.2983 14.7085 0 25.38523 147.5166 34.50625
0 0 0 0.123846 183.3347 33.24904 0 18.43958 123.0735 3.055105
13.56692 0 2.503756 0.072535 190.7775 14.7085 10.99989 25.38523 111.005 25.38523
0 0 0 0 310.4965 0 3.124314 36.87916 123.5023 6.225782
13.56692 0 2.503756 0.078871 384.8435 27.65803 32.13495 83.19064 123.5023 50.93109
0 0 5.007512 0.12277 229.6591 0 47.385 18.43958 35.28637 0
18.84208 0 0 0.11577 181.3441 25.89906 35.77646 0 176.4318 35.77646
0 0 5.007512 0.084221 263.7594 0 65.39575 60.2921 88.21592 18.01075
0 0 0 0.219254 211.0361 30.51699 76.15568 20.92626 17.64319 13.23239
0 0 0 0.158086 144.379 30.39007 3.124314 0 16.78553 3.124314
13.56692 13.56692 0 0.180423 155.1106 14.7085 25.38523 25.38523 112.2303 43.62726
0 0 19.2495 0.072029 233.7082 14.29021 34.41575 18.43958 70.57274 35.96648
0 0 0 0.100062 304.6725 41.58064 3.124314 110.6375 52.0719 3.124314
0 9.42104 0 0.019375 287.6102 0 21.01254 0 140.7166 21.01254
0 13.56692 0 0.12535 121.3674 12.94953 25.38523 0 70.57274 0
13.56692 0 0 0.062249 189.6689 14.7085 0 25.38523 70.57274 29.79602
0 0 0 0.072699 212.2853 33.24904 3.124314 18.43958 141.1455 3.124314
13.56692 0 2.503756 0.0799 222.844 27.65803 0 25.38523 191.0086 25.38523
0 0 0 0.036253 360.6625 0 25.38523 0 17.64319 26.46478
18.84208 0 0 0.020664 269.317 0 0 0 143.9022 0
0 0 2.503756 0.067736 377.5179 30.39007 3.124314 113.1242 88.21592 3.124314
0 13.56692 2.503756 0.115128 227.7931 0 61.77034 36.87916 35.28637 4.410796
17.74249 0 0 0 119.2191 0 32.89719 0 0 13.23239
0 0 0 0 292.2033 0 3.124314 18.43958 141.1455 6.225782
0 0 0 0.019131 291.3487 0 3.124314 36.87916 140.7166 3.124314
0 0 0 0.078054 227.3681 0 43.39598 0 128.6482 18.01075
0 13.56692 0 0.105994 235.27 14.7085 10.99989 25.38523 164.0321 25.38523
0 0 2.503756 0.079679 251.2594 0 54.39587 39.36584 88.21592 18.01075
13.56692 0 2.503756 0.101889 233.585 27.65803 10.99989 25.38523 163.0769 25.38523
0 0 0 0.060391 193.6436 17.44054 36.0215 0 141.1455 3.124314
0 13.56692 2.503756 0.11025 239.1846 0 61.77034 36.87916 52.92955 0
0 17.74249 10.01502 0.019764 496.7272 0 43.99955 84.54026 105.8591 4.410796
0 0 0 0.082307 259.4958 0 0 0 143.4734 9.121018
0 0 0 0.087131 162.9274 15.68157 36.0215 36.87916 52.92955 36.0215
0 0 5.007512 0.128175 247.8979 26.94624 57.52018 118.0975 0 21.13507
0 0 0 0.0209 266.2081 0 21.13507 36.87916 141.1455 21.13507
0 0 0 0.068494 171.558 12.94953 3.001792 0 105.8591 3.001792
0 0 2.503756 0.112135 217.2331 0 54.39587 39.36584 92.5042 34.79628
54.32706 0 0 0 192.464 15.68157 50.78542 0 84.60152 49.5602
0 5.682576 0 0.192458 241.1201 36.11655 18.01075 71.86127 70.57274 68.94576
0 5.682576 0 0.136103 383.2696 36.11655 18.01075 90.30084 141.1455 68.94576
0 0 0 0.071487 237.0744 12.94953 0 55.31873 52.92955 0
0 19.2495 0 0.176069 222.7707 17.13413 0 25.38523 145.9601 26.93596
0 0 2.503756 0.00628 396.194 0 10.99989 42.55141 250.1902 3.185575
0 5.682576 0 0.201747 225.3116 36.11655 18.01075 50.93501 70.57274 68.94576
18.84208 5.682576 0 0 195.7372 15.68157 65.79437 0 58.87188 0
0 0 0 0.073423 242.9227 0 0 0 126.5041 4.410796
0 0 0 0.106835 226.8445 0 25.38523 0 17.64319 13.23239
0 0 0 0.076513 232.3361 0 18.01075 0 70.57274 18.01075
0 0 0 0.182088 221.7031 22.05847 50.77045 20.92626 17.64319 17.64319
0 0 0 0.095008 258.4616 0 0 0 17.64319 17.64319
31.30941 27.13384 0 0.077182 147.5024 14.7085 83.66764 25.38523 52.92955 25.38523
44.87633 22.73031 0 0.177441 243.2539 97.54712 86.92944 87.64961 70.57274 104.8027
0 0 12.51878 0.433011 47.43403 164.3691 279.2375 83.70503 0 0
49.0519 5.682576 0 0.118348 293.7427 51.79812 68.91869 62.26438 102.2447 97.48949
0 0 5.007512 0.283944 272.07 54.79256 203.0818 41.85252 17.64319 13.23239
27.13384 0 10.01502 0.201929 252.887 54.79256 69.38478 92.62297 141.1455 50.77045
53.63384 19.2495 0 0.15718 274.7163 108.8646 50.90794 85.23758 15.81601 68.7812
0 13.56692 5.007512 0.13152 269.8494 17.44054 97.79184 154.9767 70.57274 36.0215
0 13.56692 7.511268 0.398368 38.94248 115.8266 203.0818 62.77877 0 0
31.30941 0 2.503756 0.126927 215.2934 27.65803 50.90794 25.38523 17.64319 43.39598
24.45218 0 13.56692 0.156825 268.9043 42.76362 73.83869 25.38523 15.81601 43.39598
0 17.59121 2.503756 0.281316 70.61625 74.41892 68.7812 20.92626 17.21436 18.01075
69.91211 13.56692 0 0.124413 279.1277 47.30711 76.29317 59.85236 87.78709 61.18089
51.07003 0 0 0.151133 213.2127 47.30711 50.90794 25.38523 88.21592 43.39598
0 0 25.03756 0.103767 632.374 52.58402 76.15568 20.92626 88.21592 26.46478
46.89446 0 0 0.197398 204.842 62.01561 50.90794 68.00402 54.28795 68.7812
70.96996 0 5.007512 0.014828 310.3145 22.38112 87.79415 41.85252 204.4894 63.34393
17.74249 29.49985 2.503756 0.20638 102.9994 63.14026 83.66764 20.92626 34.85754 1.824073
0 0 0 0.384342 77.02924 30.73409 40.9415 35.67314 0 18.01075
0 0 5.007512 0.283952 163.2349 67.29252 76.15568 0 0 8.821592
17.74249 5.682576 0 0.113226 77.62403 28.63111 18.01075 18.43958 31.67197 49.68272
46.89446 0 0 0.22048 205.3809 94.72576 50.90794 68.00402 34.85754 68.7812
53.22747 5.682576 0 0 126.709 31.36315 50.90794 0 63.34393 81.35468
32.01652 35.72591 5.682576 0.11779 249.1306 33.2232 47.69643 0 123.5023 27.26598
13.56692 0 2.503756 0.131921 279.3254 42.36653 18.01075 64.75106 88.21592 43.39598
49.75901 0 9.42104 0.081247 208.8847 4.184601 32.89719 0 70.57274 1.550734
51.07003 0 0 0.154625 206.282 47.30711 50.90794 42.61879 88.21592 43.39598
44.2128 5.682576 0 0.138987 261.3915 78.02496 50.90794 63.54505 15.81601 43.39598
13.56692 0 2.503756 0.180958 288.9455 29.417 76.15568 25.38523 52.92955 43.02841
0 0 7.511268 0.136189 369.8539 37.87552 76.15568 20.92626 35.28637 13.23239
51.07003 0 0 0.155917 203.7973 47.30711 50.90794 42.61879 52.92955 43.39598
29.18166 0 27.13384 0.18238 258.2731 82.53221 60.6941 34.46713 88.21592 18.70383
0 27.13384 2.503756 0.038421 402.2078 0 61.77034 76.245 201.9378 0
35.48498 11.36515 2.503756 0.122374 201.3727 69.88909 65.79437 41.85252 16.78553 4.410796
0 13.56692 2.503756 0.121979 268.593 26.54949 79.78109 18.43958 123.5023 18.01075
13.56692 0 0 0.153632 223.2264 23.16702 24.25938 117.5831 52.50073 58.76562
62.5092 18.84208 0 0.126007 209.5588 112.1578 18.01075 59.85236 16.78553 43.39598
0 0 17.52629 0.135305 571.1776 61.04254 101.5409 0 0 17.64319
0 0 2.503756 0.060277 324.4276 14.7085 0 0 108.187 13.23239
0 50.1218 10.01502 0.110063 638.1904 37.22509 137.926 73.75832 95.4197 17.64319
0 5.682576 2.503756 0.265841 111.9347 82.31512 94.16643 39.36584 35.1559 22.42155
0 0 0 0.097134 252.2116 0 25.38523 17.03057 52.92955 17.64319
13.56692 0 0 0.118773 178.1506 23.16702 0 25.38523 123.5023 25.38523
13.56692 0 2.503756 0.042576 324.6177 36.76698 0 159.4356 158.7887 25.38523
33.32754 0 0 0.187107 209.318 62.01561 18.01075 63.54505 51.10238 43.39598
17.74249 5.682576 2.503756 0.142015 126.6076 52.44855 58.28241 20.92626 52.50073 0
0 0 2.503756 0.084661 410.6789 14.7085 0 36.87916 127.7906 30.31734
11.36515 35.48498 0 0.030774 342.2658 15.68157 0 95.32221 158.3598 0
0 5.682576 0 0.144518 252.6996 17.13413 34.41575 0 105.8591 4.675048
0 35.72591 0 0.017571 308.6866 9.045502 18.01075 18.43958 199.221 25.77027
13.56692 0 0 0.173835 216.4 23.16702 24.25938 117.5831 34.85754 58.76562
13.56692 0 16.00826 0.132781 224.8452 46.09301 0 25.38523 129.8734 36.05698
13.56692 0 2.503756 0.137088 367.9738 14.7085 50.77045 25.38523 94.58707 34.50625
25.44319 0 0 0.109119 189.1123 34.88108 0 17.23356 57.21783 18.33626
0 0 2.503756 0.157927 233.0274 32.14904 24.25938 115.6108 52.92955 33.3804
13.56692 0 2.503756 0.108596 360.6792 40.60756 18.01075 83.19064 52.92955 43.39598
17.74249 0 11.36515 0.050397 199.8568 14.29021 32.89719 0 122.6446 1.550734
17.74249 0 2.503756 0.013778 179.2184 0 43.89708 0 70.57274 0
0 0 0 0.099851 366.9125 0 76.15568 0 70.57274 17.64319
0 0 2.503756 0.13587 259.6886 67.15704 24.25938 97.17125 105.8591 24.25938
0 0 7.511268 0.089598 301.0241 28.63111 58.02128 94.68457 40.00347 3.124314
13.56692 0 0 0.106136 205.3505 23.16702 0 25.38523 105.8591 25.38523
17.74249 0 0 0.051538 236.726 12.94953 32.89719 55.31873 88.21592 4.410796
0 0 5.007512 0.160545 264.7115 45.22549 50.77045 20.92626 52.92955 13.23239
0 0 0 0.165496 363.2679 64.74766 86.92944 18.43958 0 67.26464
13.56692 0 2.503756 0.048393 301.31 14.7085 10.99989 47.01038 141.1455 28.5708
0 0 0 0.089386 255.0175 21.40805 6.003583 0 176.4318 6.003583
0 0 2.503756 0.008362 296.9259 0 0 39.36584 158.7887 0
36.58457 0 2.503756 0.045245 276.9761 15.68157 46.89887 18.43958 106.533 84.35648
17.74249 13.56692 32.01652 0.14564 179.4482 8.369203 58.28241 0 141.1455 3.101468
13.56692 0 2.503756 0.067704 206.5859 14.7085 10.99989 25.38523 158.7887 25.38523
18.84208 0 0 0.048682 352.0212 24.14009 0 0 153.0301 16.54049
42.19467 0 0 0.152631 222.2449 58.82545 39.14582 80.70396 34.85754 45.16567
25.8177 0 8.075207 0.160439 182.2574 27.53803 32.89719 0 70.57274 1.550734
0 0 2.503756 0.121397 297.9828 14.7085 0 0 17.64319 13.23239
33.32754 0 0 0.133074 186.1287 27.65803 0 25.38523 87.78709 26.93596
0 0 0 0.05564 258.0565 14.7085 0 18.43958 104.0319 0
0 0 2.503756 0.135463 210.7083 14.7085 0 18.43958 92.5042 21.19633
0 35.72591 0 0.035568 358.8218 9.045502 25.38523 134.7493 141.1455 14.04656
0 0 0 0.055258 214.5134 17.44054 0 110.6375 0 0
49.75901 0 5.90236 0.075041 202.7394 4.184601 32.89719 0 88.21592 1.550734
13.56692 13.56692 0 0.104918 101.0349 14.7085 25.38523 25.38523 70.57274 25.38523
0 45.14695 0 0.101051 271.5883 13.2301 31.29143 0 167.4877 9.31025
18.84208 0 0 0 148.8852 0 32.77467 0 92.93302 0
13.56692 0 0 0.174205 245.2979 23.16702 57.15657 62.26438 17.21436 67.88664
35.48498 0 5.007512 0.05544 166.4525 15.68157 72.90772 39.36584 102.2447 49.68272
13.56692 0 0 0.130601 152.969 27.65803 0 61.05837 0 29.79602
13.56692 0 0 0.190728 229.3883 37.3293 6.248628 160.8265 17.64319 54.28669
16.15041 0 2.503756 0.155254 299.2612 62.76902 10.99989 57.80542 141.1455 0
0 0 7.511268 0.076362 323.6848 0 54.39587 81.21835 70.57274 18.01075
33.32754 0 5.90236 0.143517 264.7241 47.30711 18.01075 25.38523 76.51506 43.39598
13.56692 0 0 0.05177 441.9493 14.7085 0 25.38523 240.0208 25.38523
0 13.56692 0 0 195.9189 0 25.38523 0 52.92955 0
0 0 0 0.142416 137.1831 12.94953 50.90794 0 107.7582 18.01075
0 13.56692 0 0.190416 224.9924 17.13413 0 25.38523 93.03053 26.93596
13.56692 5.682576 0 0.057238 208.7506 14.7085 0 25.38523 123.5023 25.38523
0 0 0 0.019098 291.8596 0 0 18.43958 140.7166 3.055105
17.74249 0 2.503756 0.039961 373.1366 12.94953 43.89708 76.245 229.3614 4.410796
9.42104 0 2.503756 0.065272 298.5657 12.94953 10.99989 20.92626 52.92955 0
31.30941 0 0 0.083057 135.0685 14.7085 32.89719 25.38523 88.21592 25.38523
0 0 0 0.097134 252.2116 0 25.38523 17.03057 52.92955 17.64319
0 27.16353 0 0.061708 234.4278 24.79052 0 47.6611 96.30238 21.19633
49.75901 0 5.682576 0.025071 216.7889 4.184601 32.89719 0 140.7166 1.550734
0 53.4684 32.01652 0.212468 240.4861 43.96419 25.38523 64.89467 123.5023 18.43127
0 0 32.01652 0.172947 179.6819 50.27761 0 20.92626 165.1598 1.550734
0 0 0 0.032919 166.9401 0 0 18.43958 69.71508 0
0 5.682576 0 0.185043 208.6495 17.13413 0 0 103.6031 1.550734
0 0 22.98796 0.081488 244.8248 14.29021 34.29322 36.87916 70.57274 44.66555
13.56692 0 0 0.122262 257.1259 23.16702 6.248628 117.5831 52.50073 40.75487
0 0 2.503756 0.057566 263.1004 0 36.38511 18.43958 70.57274 4.410796
0 0 0 0.025734 215.1374 0 18.01075 36.87916 52.92955 18.01075
9.42104 0 0 0.21698 214.6142 24.79052 25.38523 0 120.5005 27.36305
0 27.13384 2.503756 0.07112 227.887 14.7085 61.77034 0 176.4318 0
0 4.945097 12.51878 0.045494 246.4401 16.21414 31.29143 41.85252 0 0
6.512799 0 65.94757 0.275313 75.04031 98.54925 0 85.40214 17.21436 50.93501
0 0 0 0.1315 189.2472 12.94953 3.124314 0 87.35827 3.124314
31.30941 0 0 0.214982 227.1188 23.16702 39.14582 62.26438 87.78709 67.8185
0 53.4684 0 0.107875 334.932 34.94457 24.25938 47.6611 105.8591 41.13991
0 0 2.503756 0.073113 275.7752 0 36.38511 36.87916 110.1474 8.821592
0 0 0 0.107559 159.717 0 43.39598 0 88.21592 18.01075
0 0 0 0.097975 280.0842 45.09857 3.124314 0 141.1455 3.124314
0 0 10.01502 0.046657 320.7519 0 43.99955 0 128.2194 0
0 5.682576 0 0.146638 275.7701 30.39007 0 73.75832 141.1455 13.53182
17.74249 0 0 0.03352 163.8442 0 32.89719 0 52.50073 0
17.74249 0 0 0 150.91 0 32.89719 0 88.21592 0
0 0 7.511268 0.05544 224.7924 0 40.01053 102.1446 70.57274 18.01075
13.56692 0 0 0.098355 221.085 27.65803 3.124314 25.38523 141.1455 28.50954
0 5.682576 0 0.162744 166.05 43.3396 18.01075 0 88.21592 18.01075
17.74249 0 0 0 173.6189 0 32.89719 0 0 4.410796
0 0 5.007512 0.078695 283.985 0 54.39587 81.21835 70.57274 22.42155
0 0 0 0.095093 232.3086 25.89906 0 55.31873 70.57274 4.410796
13.56692 0 0 0.118707 186.736 14.7085 0 25.38523 70.57274 29.79602
0 35.72591 0 0.222524 157.113 28.69458 0 50.93501 52.92955 63.10532
0 5.682576 0 0 124.7322 0 18.01075 0 34.42872 18.01075
13.56692 0 0 0.081678 137.8263 14.7085 0 25.38523 0 29.79602
0 0 0 0.15459 192.1916 30.39007 36.0215 0 104.0319 3.124314
0 0 48.98205 0.164881 214.3071 62.56817 4.046587 26.83614 170.2445 28.38687
0 5.682576 0 0.11676 102.3678 19.19951 10.99989 0 52.92955 0
0 11.36515 21.01577 0.083058 263.7934 30.95118 21.99978 0 74.43218 17.47861
0 0 0 0.117909 105.518 14.7085 10.99989 0 88.21592 0
0 0 5.007512 0.074167 223.4091 8.458519 47.385 18.43958 70.57274 4.410796
0 0 0 0.046975 275.2431 0 25.38523 55.31873 123.5023 13.23239
0 5.682576 2.503756 0.12078 272.2617 29.417 18.01075 0 57.21783 18.01075
0 5.682576 0 0.115984 133.7672 12.94953 36.0215 0 17.64319 36.0215
0 0 0 0.105391 178.3858 33.24904 0 18.43958 141.1455 0
0 0 0 0.049198 262.1974 0 0 40.06473 104.0319 3.185575
0 13.56692 0 0.102692 191.9528 25.89906 25.38523 0 141.1455 0
SMR_VSA3weinerPath ASA. FASA_H vsurf_CP vsurf_Wp2
16.85801 1165 260.7026 0.509626 0.049048 411.75
45.14099 1843 109.5385 0.662899 0.050409 304.75
17.72024 2349 266.0479 0.431468 0.056786 519
13.05733 3458 291.4174 0.891521 0.371479 497.625
3.185575 248 112.275 0.91156 0 216
22.72204 1551 200.7419 0.510896 0.050713 445.75
15.69405 972 139.164 0.726938 0.101946 344.125
15.13148 2362 237.4648 0.65733 0.071973 523.875
24.08681 1060 111.9895 0.724398 0.105254 327
0 144 81.05148 0.612834 0.130787 220.875
24.35688 9512 305.3943 0.810868 0.099904 733.625
42.36504 14388 249.0174 0.797106 0.071297 494
9.225397 632 227.0766 0.352922 0.036632 390.25
8.429003 2428 331.4342 0.668682 0.056478 574.625
7.167543 3122 206.9553 0.796909 0.086397 478.125
21.68642 664 202.8689 0.503683 0.137276 395.5
76.76614 9356 122.4738 0.804411 0.067061 415.5
2.756748 1046 232.2047 0.310431 0.042942 695.75
3.981969 40 103.5023 0.249845 0.067746 221.625
3.500607 460 172.8686 0.356655 0.05469 445.875
6.37115 2174 256.6358 0.159592 0.009444 714.75
72.78416 8842 110.3247 0.786895 0.074406 391.875
15.69405 2175 113.54 0.84663 0.137155 357.75
3.500607 460 145.8807 0.382837 0.048421 489.625
25.8746 206 134.0138 0.364245 0.014179 227.125
20.14108 468 144.7481 0.686686 0.106368 288.125
13.67243 374 187.1014 0.469449 0.060822 349.75
22.19893 3062 307.9915 0.818638 0.153055 561
13.63619 608 158.3191 0.769419 0.120099 318.625
9.924292 3832 348.8515 0.375295 0.0382 746.625
10.35312 1234 214.0279 0.664613 0.161838 293.625
66.75816 4392 280.1647 0.561791 0.027803 521.625
31.02053 1168 133.5698 0.757447 0.064985 304.25
99.92023 14940 159.1166 0.703642 0.03229 552.375
18.87962 1568 134.3041 0.796514 0.088919 346.375
11.34202 2665 208.7314 0.800586 0.104152 484.375
37.66174 2336 243.6104 0.529904 0.045401 486.25
7.482575 3231 272.4467 0.729712 0.095959 616.25
24.9507 770 157.6632 0.921487 0.589525 318.5
89.58091 5464 241.0435 0.619791 0.053256 417.5
14.33509 1372 220.1285 0.828202 0.224737 373.625
15.13148 1634 190.8234 0.690237 0.081253 419.875
15.59655 1484 161.4291 0.654735 0.087208 308.625
13.85373 2068 246.3205 0.778672 0.158105 418.5
0 303 116.115 0.659301 0.162907 301
17.6544 2232 113.3094 0.5269 0.07601 326.5
12.7423 882 218.0897 0.902692 0.696262 304.625
26.04717 5398 220.9272 0.81084 0.131437 516.625
5.828527 368 231.4195 0.166991 0.052642 558.25
25.88084 2633 239.3631 0.802844 0.121413 537.75
21.89887 4692 290.0477 0.850491 0.174875 513.5
15.59655 1484 160.8808 0.669193 0.085846 311.25
3.500607 1209 149.534 0.904267 0.52729 293.875
34.24122 10769 347.9843 0.813067 0.09717 674.5
18.08323 1148 199.4442 0.723166 0.2845 293.375
57.80282 15031 238.3585 0.791405 0.07477 600.625
9.654224 1425 140.3944 0.642166 0.064065 301
20.21615 941 88.19122 0.83339 0.243788 254.125
19.67601 701 144.1526 0.41276 0.045526 295.625
55.63366 12629 196.2634 0.752713 0.076718 454
22.02896 959 144.6467 0.8427 0.18598 254.125
33.05595 941 136.437 0.840478 0.352826 331.625
6.686182 1082 212.5605 0.873619 0.400288 381.375
3.185575 1000 277.72 0.682695 0.075727 316.75
22.10144 946 254.9573 0.491135 0.105998 441.75
9.871757 2344 257.7434 0.797309 0.190807 499.625
19.21095 4424 261.8453 0.93229 0.258233 506.375
22.59152 2246 100.3933 0.751564 0.14828 269
15.93568 2195 256.4212 0.638325 0.120105 465.375
9.871757 2016 197.7285 0.857968 0.149774 364
26.48223 1300 139.164 0.826961 0.211384 283.125
18.87962 1286 230.1662 0.737067 0.212029 323.5
3.185575 1425 130.9161 0.650527 0.064957 281.75
19.67601 2476 246.7251 0.767874 0.110616 422
29.34405 1298 213.7319 0.761416 0.35732 327.5
9.654224 1553 114.9871 0.697856 0.083635 291.625
18.08323 1786 220.6079 0.867934 0.16026 382.75
13.85373 1831 235.6658 0.835438 0.175446 401.25
34.96626 1081 174.0184 0.764809 0.111247 255.5
2.756748 211 168.8868 0.469054 0.131564 217.375
11.92961 902 139.2173 0.718057 0.198241 355.75
6.37115 882 197.1696 0.899593 0.785322 299.25
15.59655 4090 288.2329 0.894854 0.407578 504.375
33.77728 712 159.5592 0.688571 0.148308 258
25.25077 1607 275.9654 0.693843 0.100766 530.5
34.54329 5733 136.2924 0.754621 0.161667 504.875
3.500607 2003 220.2804 0.822416 0.177865 419.75
9.654224 1670 128.5618 0.671322 0.065866 305.875
13.63619 202 146.9152 0.798819 0.287298 238.375
13.10987 2793 141.7555 0.873397 0.202 341.5
11.45582 1809 185.1936 0.92765 0.464492 329.625
10.18679 728 183.6015 0.808142 0.251444 352.25
11.18575 1655 207.1372 0.646236 0.083367 330.5
18.87962 906 155.7475 0.809926 0.127111 286.875
19.41219 819 196.7523 0.750059 0.126392 377
6.37115 1138 276.9479 0.646867 0.117101 414.5
10.35312 1044 211.6101 0.903157 0.508598 277.5
13.96752 724 208.2158 0.754361 0.156743 297.375
18.99966 1772 189.5647 0.90166 0.459192 364.875
19.09715 3998 196.3794 0.724459 0.101628 521.375
7.596371 652 185.9537 0.817956 0.245726 290.375
5.942323 643 209.6715 0.785731 0.177912 372.5
12.8398 530 165.6641 0.730059 0.237306 263.125
3.500607 896 184.0294 0.845355 1.08883 333
18.78212 3368 180.0961 0.788453 0.160494 430.5
27.30862 907 134.8533 0.745414 0.134413 225
6.37115 605 246.1074 0.709321 0.155577 399.375
20.93747 834 172.5025 0.784493 0.239684 256.5
9.654224 1425 103.8374 0.660328 0.059671 275.875
2.756748 258 151.6396 0.546036 0.233636 163.75
8.429003 597 203.4776 0.712773 0.149805 286.75
3.185575 685 142.7168 0.740779 0.146696 340.875
0 2514 186.8362 0.811976 0.127158 333
15.70028 1035 222.3557 0.84767 0.299154 401.75
5.243428 166 160.45 0.704272 0.227136 233
10.78195 404 104.7538 0.803622 0.274588 194.5
9.871757 726 188.6767 0.83181 0.322343 302.625
5.019993 1063 256.4643 0.801371 0.168333 358.375
9.654224 2022 56.04021 0.9102 0.525675 267.25
14.5276 926 188.1649 0.860579 0.208509 338.5
0 2599 147.7532 0.871141 0.127171 344.375
27.30862 1189 213.7487 0.678457 0.122161 306.375
0 124 40.36101 0.837398 0.375945 181.75
3.981969 744 192.3414 0.862748 0.866332 295.625
3.500607 718 219.1072 0.891691 0.38905 300.125
17.61816 598 149.4716 0.921531 0.318986 264.375
19.21095 1092 247.0734 0.803765 0.218073 318.375
18.87962 711 145.864 0.850244 0.290911 237.625
11.61458 1155 237.9984 0.661339 0.159561 345.5
6.37115 521 255.6437 0.798268 0.273935 398.5
27.30862 1047 174.7976 0.638686 0.097179 298.25
43.94661 3698 237.1384 0.746518 0.409662 401.875
14.95642 1035 224.1378 0.917187 0.329112 337.125
7.001213 301 134.9407 0.799599 0.238161 303.125
11.28325 1063 150.5374 0.635152 0.080203 303
6.37115 759 200.0537 0.921673 0.824472 320.75
2.756748 284 165.9304 0.854115 0.60803 211
15.69405 687 162.7077 0.792911 0.142238 363.125
10.18679 331 191.927 0.613737 0.16873 402.875
19.48102 1491 157.6468 0.713379 0.236675 311.875
25.85217 4046 263.8461 0.770623 0.10951 462.5
6.37115 556 116.2895 0.916183 0.274982 236.625
5.942323 1116 256.8865 0.692059 0.118048 413.5
14.80015 2141 293.943 0.904435 0.661552 391.625
21.53887 1300 185.6856 0.696531 0.12374 281.75
7.001213 417 186.7597 0.544112 0.094597 454.375
5.942323 876 215.3057 0.822254 0.490839 311
9.654224 802 68.79247 0.81978 0.220289 208.25
10.66815 463 81.35406 0.920668 0.314917 233.25
9.654224 1305 104.9129 0.699517 0.095545 249.75
3.185575 1052 68.22954 0.850236 0.24683 185.5
17.6544 321 201.7189 0.401798 0.053687 363.875
16.23418 4127 340.0555 0.385149 0.037792 716
88.20815 3503 224.0159 0.37688 0.004565 437.125
14.33509 3064 206.1551 0.651514 0.080113 552.375
56.99262 5312 184.9519 0.595206 0.02828 508.625
44.30037 3945 329.3624 0.569338 0.043786 507.875
15.02817 4386 288.9991 0.337635 0.037061 676.125
16.95551 1821 230.7391 0.604859 0.063235 433.125
53.80705 1132 165.0497 0.382568 0.0104 308.5
24.08681 801 118.2141 0.615797 0.076579 315.375
10.72069 2092 180.237 0.405236 0.042535 509.875
28.09814 505 136.448 0.427007 0.033022 257.25
24.68239 2945 286.3013 0.346024 0.038962 677.875
17.47861 1365 195.1333 0.560629 0.059526 398.625
104.2335 17854 193.0523 0.779273 0.051537 525.875
11.84259 1897 210.0128 0.381611 0.051914 477.75
16.85801 2120 315.2426 0.632189 0.156296 665.875
18.97712 560 176.5908 0.316692 0.032007 342
0 190 93.41378 0.482604 0.024321 214.25
34.4011 1731 82.40001 0.556067 0.030779 216.625
0 59 106.8451 0.340853 0.138231 204.75
13.62982 2753 266.4812 0.268698 0.026623 574.875
0 96 143.8614 0.311161 0.125071 313.125
9.924292 1752 201.226 0.495195 0.046364 521.625
15.13148 1982 159.6746 0.754953 0.099776 353.625
0.929574 535 184.6939 0.597842 0.097804 446.625
19.75399 1383 194.118 0.561272 0.055908 429.25
17.78491 2584 267.2593 0.450895 0.053377 522.875
29.06017 2600 155.0082 0.651893 0.06584 364.5
37.58667 4907 178.3136 0.707289 0.07399 407.75
19.43896 1383 177.3979 0.465123 0.048576 375.25
21.92564 3414 221.3904 0.507806 0.034592 465.25
22.10144 3843 278.7034 0.799509 0.207275 519
6.738716 1440 212.3509 0.516788 0.040871 492.875
27.30862 1810 278.3182 0.690409 0.116962 464.5
6.37115 1116 168.3165 0.629995 0.108541 352
13.20099 2468 165.8815 0.495406 0.03986 426.125
72.78416 9201 129.682 0.796379 0.098296 394.75
12.8398 2174 194.3895 0.840289 0.240172 332.125
59.59061 13890 294.8875 0.687057 0.038945 547.25
25.44577 782 125.7061 0.529364 0.040265 298.625
20.21615 1053 120.0985 0.82626 0.260016 272.875
13.10987 693 191.9802 0.71826 0.176766 294.125
13.85373 2068 235.9863 0.775272 0.109541 416.375
13.62982 1790 178.2448 0.580926 0.073672 380
15.69405 433 167.9248 0.534451 0.077282 298.5
13.10987 4063 226.0698 0.884228 0.211918 482
45.94579 2372 345.8086 0.668943 0.13058 584
13.4249 1228 196.5456 0.70105 0.09836 501.75
13.53869 1958 203.5577 0.818898 0.331104 374.625
6.37115 1116 172.5491 0.574133 0.108419 341
12.7423 1517 265.5544 0.752211 0.098876 367
33.64354 3124 203.3728 0.761088 0.096535 353.875
0 676 178.8104 0.621638 0.152415 342.125
6.468649 1467 169.6115 0.689739 0.136303 315.25
14.16876 2643 155.3566 0.762969 0.116886 364.875
0 536 263.4802 0.593479 0.122157 468.5
12.41097 209 135.2223 0.771435 0.266059 221.125
19.30845 2688 103.0603 0.811549 0.189323 375
9.500484 2633 195.4034 0.714298 0.121456 419.375
16.95551 2195 204.5529 0.627427 0.115384 418.875
11.88465 736 199.2911 0.697379 0.170303 295.75
3.185575 572 190.8702 0.78228 0.253533 327.875
24.64938 2307 114.7959 0.737058 0.071571 281.875
11.94591 4259 131.3675 0.761904 0.090245 400.625
17.98573 1448 244.9732 0.724266 0.179485 367.375
3.981969 1094 182.7806 0.870364 0.291092 291.5
16.02537 825 227.1256 0.910583 0.525836 291.375
8.429003 1306 219.3642 0.662779 0.23062 477.125
5.243428 516 227.0537 0.615166 0.219462 432.875
18.08323 650 218.3845 0.816849 0.293381 312.125
3.185575 3125 197.972 0.782699 0.144815 464.625
10.35312 1953 294.8507 0.544764 0.09264 448.5
5.942323 614 228.4174 0.668708 0.132468 439.25
5.96153 1905 91.03011 0.762061 0.154566 238
3.185575 622 203.8496 0.477745 0.095126 294.375
15.21213 867 162.4486 0.854821 0.299319 289
17.61816 1368 140.0951 0.758535 0.195221 354.5
9.556725 2618 215.8012 0.653637 0.152681 414.875
0 314 54.26507 0.81054 0.274049 129.25
5.448821 535 198.094 0.626286 0.157073 431.875
8.429003 114 159.6934 0.579015 0.154446 188.75
5.942323 1654 222.7815 0.577625 0.105563 451.875
0 182 192.0208 0.585903 0.086781 359
18.31706 1781 253.7772 0.638099 0.074169 474.875
16.95551 392 205.3782 0.590707 0.146855 400.875
3.981969 297 69.69038 0.606425 0.126986 191.625
3.185575 1537 151.4672 0.599907 0.060201 292.5
8.429003 3074 244.5891 0.693413 0.156099 539.625
25.34827 1650 122.377 0.862412 0.123508 287.5
22.44607 2212 156.7322 0.708149 0.07761 373
21.80894 5229 344.602 0.839932 0.190114 578
20.43617 234 64.76223 0.933456 0.46596 155.625
5.942323 303 259.4474 0.588585 0.133686 395.375
7.300724 1115 214.728 0.703741 0.114766 389.875
9.556725 602 220.4105 0.80725 0.32186 312.125
10.35312 718 210.7581 0.891652 0.3401 302
17.98573 2965 308.057 0.84242 0.219814 511.75
14.73889 2301 123.4471 0.808681 0.101168 398.625
7.167543 212 180.7637 0.622653 0.09939 284.375
20.21615 1053 122.3609 0.80947 0.279657 289.875
20.58372 1191 213.1633 0.597349 0.142957 398.25
0 536 251.4285 0.647027 0.187361 465
22.9729 2378 179.7885 0.597257 0.075388 384.25
6.37115 1061 206.0524 0.72609 0.329982 308.25
7.167543 191 143.7819 0.87707 0.32421 158.625
4.115149 898 208.7711 0.72509 0.134758 384.25
3.185575 1154 135.7485 0.753614 0.147992 333.625
6.37115 1277 165.5188 0.671124 0.11823 298.5
8.429003 670 140.6787 0.784404 0.181272 215.625
14.28255 405 123.0126 0.663319 0.335269 218.125
10.35312 1359 271.3015 0.7452 0.083193 330.625
33.71601 1221 268.702 0.719684 0.213899 410.375
19.40595 948 75.6062 0.633879 0.045905 282.625
2.32792 450 92.4876 0.628237 0.21732 213
10.35312 676 298.5075 0.791499 0.189851 336.375
10.35312 2266 309.5031 0.641654 0.090004 506.25
26.15847 2840 169.7627 0.542019 0.141908 391
18.87962 1286 221.2514 0.73144 0.181004 307.25
13.63619 202 149.4528 0.803148 0.275775 245.25
15.91158 1503 227.5651 0.796642 0.258543 343.75
26.91604 1534 270.5512 0.771572 0.402286 341.375
6.37115 2596 245.7295 0.783378 0.115079 438.375
5.942323 156 145.5556 0.612492 0.336067 272
7.167543 126 145.5992 0.852544 0.46139 263.25
14.46883 572 148.7261 0.814857 0.206034 270.375
13.96752 1097 196.009 0.781216 0.189192 345
3.185575 526 139.8375 0.693122 0.116545 249.625
0 192 41.44481 0.853441 0.41163 200.875
18.87962 1427 200.9887 0.836833 0.199056 282.75
10.35312 1134 102.3976 0.848371 0.328132 255.625
10.78195 672 118.6218 0.76145 0.164935 224
3.185575 706 63.52303 0.576702 0.16587 209.75
0 40 103.4495 0.516778 1.296641 172.25
0 131 34.19938 0.78786 0.212211 99.25
12.45538 831 186.0235 0.664926 0.105361 401.625
6.257354 1472 207.7934 0.807259 0.225224 359.125
8.744035 143 138.2286 0.655024 0.215582 221.5
19.61475 1419 258.319 0.72564 0.087516 373.125
8.429003 144 159.9146 0.78255 0.300936 174.625
33.77728 824 162.2174 0.740311 0.225918 250.125
3.185575 1142 139.4102 0.920527 0.40279 263.5
25.94967 1593 156.5949 0.717687 0.103586 281.875
2.756748 158 84.93353 0.516422 0.200362 238.625
9.871757 643 200.3569 0.803188 0.211835 351.375
14.1007 917 169.1429 0.845301 0.293919 298.75
15.91158 727 213.8457 0.743169 0.127272 375.5
Compound X.CAS Smiles References Values Predicted ASA. FASA_H vsurf_CP vsurf_Wp2 a_don a_ICM a_nF a_nO
OC[C@H]1C[C@@H](n2c3nc(nc(NC4CC4)c3nc2)N)C=C1
Abacavir168146-84-7 Shaik N, Gi -5.463441 -5.360011 318.3326 0.506672 0.105326 477.125 3 1.596392 0 1
Acetaminophen 103-90-2
Oc1ccc(NC(=O)C)cc1
Chen LL, Ya-4.455932 -4.470295 159.1117 0.652962 0.161715 234.25 2 1.595462 0 2
Alfentanil71195-58-9 Gertz M, Har-4.424812 -4.168144 158.0518 0.821723 0.127936 344.5 0 1.558981 0 3
alpha-methyl-DOPA https://ww -6.4 -6.078921 180.9957 0.471957 0.061335 325.75
Oc1cc(ccc1O)C[C@](N)(C(O)=O)C
CHEMBL459 5 1.617176 0 4
Alprazolam
Clc1cc2c(-n3c(nnc3C)CN=C2c2ccccc2)cc1
28981-97-7 Gertz M, Har-4.432974 -4.524654 188.1649 0.860465 0.208117 333.875 0 1.540924 0 0
Alprenolol13655-52-2
O(CC(O)CNC(C)C)c1ccccc1CC=C
Varma MV, -4.336299
S -4.363715 167.7355 0.792491 0.26257 304.125 2 1.341813 0 2
Amantadine 768-94-5
NC12CC3CC(C1)CC(C2)C3
Varma MV, -4.369572
S -4.409664 40.36101 0.837398 0.375162 181.5 1 1.139278 0 0
AmilorideClc1nc(C(=O)\N=C(\N)/N)c(nc1N)N
2016-88-8 Varma MV, -5.420217
G -5.860479 245.576 0.164716 0.051087 598.375 4 1.951333 0 1
S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1ccc(O)cc1
Amoxicillin26787-78-0 Irvine JD, T -6.619789 -6.207567 211.6405 0.487255 0.05195 455.5 5 1.798633 0 5
Varma MV, Sateesh K, Panchagnula R., Mol Pharm. 2005 Jan-Feb;2(1):12-21
(N(CC(C)C)C[C@@H](O)[C@@H](NC(O[C@H]1CCOC1)=O)Cc1ccccc1)c1ccc(N)cc1
Amprenavir 161814-49-9 Mahar Doan
-5.597739 -5.637227
KM, Humphreys JE, et
279.8451
Webster
0.724546 0.13498 584 3 1.616626 0 6
Varma MV, Gardner I, Steyn SJ., al., MolLO, et al.,2012
Pharm. J Pharmacol Exp Ther. 2002 Dec;303(3):1029-37
May 7;9(5):1199-212;
AntipyrineO=C1N(N(C)C(=C1)C)c1ccccc1
60-80-0 -4.258454 -4.023889 165.9304 0.854115 0.606567 208.625
0 1.505313 0 1
Astemizole68844-77-9 Varma MV, -4.735182
S -5.194911 263.264 0.884541 0.386583
Irvine JD, Takahashi L, Lockhart K., et al., J Pharm Sci. 1999 Jan;88(1):28-33; 449.25 1 1.46566 1 1
Atenolol
O(CC(O)CNC(C)C)c1ccc(cc1)CC(=O)N
29122-68-7 Varma MV, -5.924453 -5.379175
Gardner I, Steyn 175.4757
SJ., et al., Mol Pharm. 0.646918
2012 May 0.099071 417.875
7;9(5):1199-212; 3 1.499861 0 3
Atomoxetine 83015-26-3 Varma
Wager ,MV,
O([C@H](CCNC)c1ccccc1)c1ccccc1CTT.,-Sateesh
4.777284K, Panchagnula R., Mol Pharm.
-4.419354 229.3394 2005 Jan-Feb;2(1):12-21
0.907683 0.535492 327.5 1 1.27879 0 1
Atropine
O(C(=O)C(CO)c1ccccc1)C1CC2N(C(C1)CC2)C
51-55-8 Varma MV, G -5.21467 -4.6886 138.7873 0.830836 0.162751 230 1 1.40753 0 3
N(CC(CC(O)(C)C(OC2OC(CC(N(C)C)C2O)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C)C)C
Azithromycin 83905-01-5 Varma MV, -6.154902
G -5.612429 115.0922 0.811076 0.061686 374.375 5 1.400363 0 12
S(=O)(=O)(Nc1nc(nc(OCCO)c1Oc1ccccc1OC)-c1ncccn1)c1ccc(cc1)C(C)(C)C
Bosentan147536-97-8 Huang L, Ber -5.443698 -5.065603 348.9448 0.751016 0.109822 597 2 1.728892 0 6
Bromazepam
1812-30-2 Wager , TT.,-4.560668 -4.258764 210.3159 0.78589 0.174953 370.75 1 1.710493 0 1
1CC1N(CC(C=C1c3ccc2)C(=O)NC1C(C2N(C(CC(C)C)C(=O)N3C2CCC3)C1=O)C(C)C)C
Bromocriptine25614-03-3 Varma MV, -4.712198
S -5.339577 121.1426 0.70885 0.167564 506.5 2 1.507142 0 3
Bufuralol
o1c2c(cc1C(O)CNC(C)(C)C)cccc2CC
54340-62-4 Varma MV, -4.193142
S -4.543349 117.0373 0.914132 0.339698 242.375
Gertz M, Harrison A, Houston JB., et al., Drug Metab Dispos. 2010 Jul;38(7):1147-58; 2 1.3437 0 2
Bupropion34841-39-9
Clc1ccc(cc1)C(=O)C(NC(C)(C)C)C
Irvine JD, T -3.886057 -4.242802 79.6585 0.93849 0.259663
Varma MV, Gardner I, Steyn SJ., et al., Mol Pharm. 2012 May 7;9(5):1199-212; 235.125 1 1.464981 0 1
O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)CC2(C1)CCCC2
Buspirone36505-84-7 Varma MV, -4.460924 -4.586706 179.3142
Sateesh K, Panchagnula R., Mol Pharm. 0.821593 0.117028 345.625
2005 Jan-Feb;2(1):12-21 0 1.485552 0 2
CaffeineO=C1N(C)C(=O)N(c2ncn(c12)C)C
8/2/1958 Varma MV, -4.505846
G -4.3006 151.6396 0.546036 0.233627 163.75 0 1.784159 0 2
Varma MV, Gardner I, Steyn SJ., et al., Mol Pharm. 2012 May 7;9(5):1199-212;
Carbamazepine
O=C(N)N1c2c(C=Cc3c1cccc3)cccc2
298-46-4 -4.305834 -4.278513 255.6437 0.798268 0.274163 399.375
1 1.452794 0 1
O(CCNCC(OCc1c2c3c([nH]c2ccc1)cccc3)O)c1ccccc1OC
Carvedilol72956-09-3 Varma MV, -5.920819
G -5.575011 311.4246 0.839348 0.161279 554.875 3 1.481453 0 4
S1C2N(C(=O)C2NC(=O)\C(=N\OC)\c2occc2)C(C(O)=O)=C(C1)COC(=O)N
Cefuroxime55268-75-2 Wang Q, Rage -7 -6.270185 251.4563 0.415209 0.041358 491.75 4 1.936298 0 8
S1C2N(C(=O)C2NC(=O)C(N)c2ccccc2)C(C(O)=O)=C(C1)C
Cephalexin15686-71-2 Putnam WS,-5.408936
P -6.007889 234.0927 0.50939 0.054563 463.875 4 1.79068 0 4
Cetirizine83881-51-0 -5.55752 -5.391663 239.1369 0.762247 0.121338
405.5 2 1.564094 0 3
Chloramphenicol
ClC(Cl)C(=O)NC(C(O)c1ccc([N+](=O)[O-])cc1)CO
56-75-7 Refsgaard H-5.501689 -5.425556 143.8774 0.33126 0.083451 339.375 3 1.978658 0 5
Chloroquine
Clc1cc2nccc(N(CCCCN(CC)CC)C)c2cc1
5/7/1954 Varma MV,
-5.319212
Sateesh K,
-4.518302 148.0645 0.913845 0.392504 302.5 0 1.376109 0 0
Irvine JD, Takahashi L, Panchagnula
Lockhart K., R., Mol
et al., Pharm.Sci.
J Pharm 2005 Jan-Feb;2(1):12-21
1999 Jan;88(1):28-33;
Varma
Varma MV,
-6.154902
MV, Gardner
Gardner I,
-5.0888
I, Steyn
Steyn SJ.,
SJ., et
172.8686
et al.,
al., Mol
Mol Pharm.
0.356655
Pharm. 2012
2012 May
0.054172 444.375
May 7;9(5):1199-212;
7;9(5):1199-212
2 2.353295 0 4
Chlorpheniramine
Clc1ccc(N(CCN(C)C)c2ncccc2)cc1
132-22-9 Varma MV, -Gardner
Varma MV, 4.359188
Sateesh K, -4.455461
Panchagnula
I, Steyn 213.5909
R.,
SJ., et al., Mol 0.884516
Pharm.
Mol Pharm. 2005 0.383455 302.875
Jan-Feb;2(1):12-21
2012 May 7;9(5):1199-212; 0 1.468456 0 0
Chlorpromazine Polli
Varma JW,
50-53-3 Wring
MV, SA, K,
-4.551294
Sateesh Humphreys
-4.85276JE.,R.,
Panchagnula et al.,
MolJ Pharm.
183.633 Pharmacol
0.845189 Exp
2005 Ther. 2001 Nov;299(2):620-8
1.089837 328.875
Jan-Feb;2(1):12-21 0 1.516991 0 0
Varma MV, Gardner
Mahar Doan I, Steyn SJ.,
KM, Humphreys JE, et al., MolLO,
Webster Pharm.al.,2012
et0.540073 May 7;9(5):1199-212;
J Pharmacol Exp Ther. 2002 Dec;303(3):1029-37
Cimetidine51481-61-9
S(Cc1nc[nH]c1C)CCN\C(=N\C)\NC#N -6.221849 -5.882245 207.7888
0.11793 406.25 4 1.628362 0 0
Fc1cc2c(nc1N1CCCCC1)N(C=C(C(O)=O)C2=O)C1CC1
Ciprofloxacin85721-33-1 Varma MV, -5.853872
G -5.00335 214.0124 0.654056 0.157982 296.625 2 1.724334 1 3
Clc1cc(C(=O)NC2CCN(CC2OC)CCCOc2ccc(F)cc2)c(OC)cc1N
Cisapride 81098-60-4 Varma MV, -5.119186
G -5.17991 244.6946 0.730089 0.113109 489.75 2 1.706504 1 4
Citalopram59729-33-8
Fc1ccc(cc1)C1(OCc2c1ccc(c2)C#N)CCCN(C)C
Wager , TT.,-4.821023 -4.343528 202.0836 0.755143 0.245249 320.375 0 1.476804 1 1
Clomipramine
Clc1cc2N(c3c(CCc2cc1)cccc3)CCCN(C)C
303-49-1 Varma MV, -4.432974
S -4.762426 173.5615 0.917414 1.110322 317.875 0 1.341797 0 0
Clonazepam1622-61-3
Clc1ccccc1C1=NCC(=O)Nc2c1cc([N+](=O)[O-])cc2
Wager , TT., -4.50724 -4.468456 177.0818 0.656918 0.167378 375.125 1 1.833362 0 3
Clonidine Clc1cccc(Cl)c1\N=C/1\NCCN\1
4205-90-7 Varma MV, -4.276544
S -4.427056 134.3915 0.800528 0.248341 296.5 2 1.74906 0 0
Clozapine
5786-21-0 Wager , TT.,-5.167491 -4.559186 205.0794 0.881696 0.362935 392.875 1 1.493049 0 0
creatinine
CHEMBL65567 https://ww -6.01 -5.58076 106.8451 0.340853 0.138226 204.75
O=C1NC(=N)N(C1)C 2 1.746466 0 1
Clc1c([C@H](Oc2cc(cnc2N)-c2cn(nc2)C2CCNCC2)C)c(Cl)ccc1F
Crizotinib877399-52-5 -5.405607 -5.053202 236.7999 0.815671 0.163121 517.625 2 1.778213 1 1
Cycloserine 68-41-7O1NC(=O)C(N)C1
Ranaldi, G. -6.154902 -5.188385 104.9772 0.243613 0.064536 224.75 2 1.833927 0 2
Desipramine
50-47-5 Varma MV, -4.258848
S -4.582844 215.0555 0.896959 0.535736 336.875 1 1.221695 0 0
FC12C(C3CC(C)C(O)(C(=O)CO)C3(CC1O)C)CCC1=CC(=O)C=CC12C
Dexamethasone 2/2/1950 Irvine JD, T -4.69897 -4.890853 131.8816 0.680137 0.076745 296.25 3 1.436424 1 5
Diazepam
Clc1cc2c(N(C)C(=O)CN=C2c2ccccc2)cc1
439-14-5 Varma MV, -4.443698
G -4.199059 188.6767 0.831522 0.326169 302.625 0 1.586645 0 1
Diclofenac15307-86-5
Clc1cc(Cl)ccc1Nc1ccccc1CC(O)=O
Varma MV, -4.630784
G -4.692457 190.5649 0.823944 0.295777 346.75 3 1.728333 0 2
cc(Cl)c1-c1noc(C)c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O
Dicloxacillin3116-76-5 Varma MV, -5.677781
G -5.485775 153.8623 0.679683 0.077614 394.75 3 1.968163 0 5
Diflunisal22494-42-4
Varma MV, G -4.50307 -4.740331 203.4776 0.712773 0.146613 284.75 3 1.66734 2 3
O)C2)C(O)CC1OC1C(OC(OC2CC3CCC4C(CC(O)C5(C)C(CCC45O)C4=CC(OC4)=O)C3(CC2)C)CC1O)C
Digoxin 20830-75-5 MV, -5.823909
Varma MV,
Varma G
Gardner -5.879807
I, Steyn 182.3121
SJ., et al., 0.676446
Mol Pharm. 2012 May 0.025795 579.75
7;9(5):1199-212; 6 1.374124 0 14
OC1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
Diltiazem33286-22-5 Varma MV, -4.436163 -4.880206 53.67006
Sateesh K, Panchagnula 0.916052
R., Mol Pharm. 0.556768 277.25
2005 Jan-Feb;2(1):12-21 1 1.040996 0 1
Mahar Doan
OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO
Dipyridamole58-32-2 KM, Humphreys
Varma MV, -5.545155
S JE, Webster LO, et al., J Pharmacol
-5.987825 189.8919 0.651715 0.111531 441.625Exp Ther. 2002 Dec;303(3):1029-37
4 1.577977 0 4
Clc1cc2NC(=O)N(NC3CCN(CC3)CCCN3c4c(NC3=O)cccc4)c2cc1
Domperidone 57808-66-9 Varma MV, -5.732828
S -5.503029 259.793 0.72493 0.122497 596.125 3 1.669611 0 2
O1CCN(CC1)CCC1CN(CC)C(=O)C1(c1ccccc1)c1ccccc1
Doxapram 309-29-5 Varma MV, -4.345823
S -4.527359 218.7792 0.87339 0.312326 335.25 0 1.353743 0 2
Doxepin
O1Cc2c(cccc2)C(c2c1cccc2)CCCN(C)C
1668-19-5 Varma MV, -4.266001
S -4.389285 213.2819 0.887234 0.445 308.75 0 1.26051 0 1
C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
Doxorubicin23214-92-8 Varma MV, -5.838632
S -6.391263 300.1653 0.538055 0.028259 616.125 6 1.568093 0 11
H](c3c1c(O)ccc3)C)[C@H](O)[C@@H]1[C@@](O)(C(=O)\C(=C(/O)\N)\C(=O)[C@H]1N(C)C)C2=O
Doxycycline564-25-0 Varma MV, -5.744728
G -6.300165 243.4132 0.523393 0.047411 476.75 9 1.626166 0 8
OC(=O)C1N(CCC1)C(=O)C(NC(CCc1ccccc1)C(O)=O)C
Enalapril 75847-73-3 Varma MV, -5.568636
G -6.044072 183.7977 0.673149 0.079711 380 5 1.559457 0 5
Ephedrine50906-05-3
OC(C(NC)C)c1ccccc1
Varma MV, -4.647818
G -4.905096 151.2468 0.798982 0.185844 216 2 1.354049 0 1
C)C(=O)C(CC(O)(C)C(OC2OC(CC(N(C)C)C2O)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C
Erythromycin114-07-8 -6.068034 -5.674941 111.6183 0.765304 0.049454 392.875
Nožinić,a, N., Milić,a., A.,Mikac, L., et al, Croat. Chem. Acta 83 (3) (2010) 323–331
5 1.39719 0 13
Ethinyl_Estradiol
OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)C#C
57-63-6 Kim WY, Ben -5.198597 -4.657228 132.5834 0.840938 0.373371 324.75 2 1.20883 0 2
Ethosuximide77-67-8
O=C1NC(=O)CC1(CC)C
Feng B, Mill-4.571865 -4.223899 51.43979 0.634231 0.109824 122.875 1 1.549211 0 2
C(OC2)C)C(O)C(O)C1OC1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(O)c(OC)c1)C(OC2)=O
Etoposide33419-42-0 Varma MV, -5.669586
S -6.135943 251.1063 0.635953 0.046966 433.25 3 1.493411 0 13
Famciclovir
O(C(=O)C)CC(CCn1c2nc(ncc2nc1)N)COC(=O)C
104227-87-4 Varma MV, S-5.14752 -4.646969 255.7818 0.608497 0.080263 374.5 1 1.734621 0 4
Famotidine
s1cc(nc1\N=C(\N)/N)CSCC/C(=N/S(=O)(=O)N)/N
76824-35-6 Varma MV, -6.154902
G -5.936658 233.706 0.293162 0.032931 665.25 4 2.014719 0 2
Felodipine72509-76-3 Gertz M, Har-4.856985 -4.581702 136.0636 0.843014 0.23041 286.125 1 1.691948 0 4
Flecainide54143-55-4 http://www-5.455932 -4.940853 115.9446 0.534938 0.093337
FC(F)(F)COc1ccc(OCC(F)(F)F)cc1C(=O)NCC1NCCCC1 291 2 1.872669 6 3
Fluconazole http://www-5.022276
Fc1cc(F)ccc1C(O)(Cn1ncnc1)Cn1ncnc1
86386-73-4 -4.638795 275.5883 0.682626 0.085332 311 1 1.892315 2 1
Flumazenil78755-81-4
Fc1cc2c(-n3c(CN(C)C2=O)c(nc3)C(OCC)=O)cc1
Varma MV, -4.224026
S -4.250131 165.0587 0.73185 0.158913 243.625 0 1.797256 1 3
fluorescein
CHEMBL177756 https://ww -4.91 -4.865194 280.1195 0.673976 0.153441 407.375
O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1ccccc1C(O)=O 3 1.396811 0 5
Fluoxetine54910-89-3
Varma MV, G -5.30103 -4.880998 219.0653 0.712063 0.308954 347.625 1 1.589418 3 1
Clc1cc2c(N(CCN(CC)CC)C(=O)CN=C2c2ccccc2F)cc1
Flurazepam17617-23-1 Varma MV, -4.151811
S -4.534349 162.7367 0.892571 0.235453 343.5 0 1.623147 1 1
Flurbiprofen
Fc1cc(ccc1)-c1ccc(cc1)C(C(O)=O)C
5104-49-4 Varma MV, G -4.56225 -4.60094 188.208 0.815706 0.242908 290 2 1.447452 1 2
Fluvoxamine
FC(F)(F)c1ccc(cc1)/C(=N/OCCN)/CCCCOC
54739-18-3 Varma MV, -4.498941
S -4.848718 174.2859 0.59747 0.14394 350 1 1.714709 3 2
Irvine JD, Takahashi L, Lockhart K., et al., J Pharm Sci. 1999 Jan;88(1):28-33;
Furosemide
Clc1cc(NCc2occc2)c(C(O)=O)c(S(=O)(=O)N)c1
54-31-9 -6.065502 -5.451517 179.206 0.578851 0.073075
Varma MV, Gardner I, Steyn SJ., et al., Mol Pharm. 2012 May 7;9(5):1199-212
439.625 4 2.041158 0 5
Galantamine357-70-0
O1c2c3C4(C1CC(O)C=C4)CCN(Cc3ccc2OC)C
Wager , TT.,-4.806875 -4.533697 158.2803 0.744469 0.298735 272 1 1.428498 0 3
Ganciclovir
O=C1N=C(Nc2n(cnc12)COC(CO)CO)N
82410-32-0 Varma MV, G -6.30103 -6.158988 229.0777 0.353709 0.034048 429.625 4 1.849529 0 4
Huang L, Berry L, Ganga S, et al, Drug Metab Dispos. 2010 Feb;38(2):223-31.
Gemfibrozil
O(CCCC(C(O)=O)(C)C)c1cc(ccc1C)C
25812-30-0 -4.406714 -4.401312 130.0389 0.836128 0.280441 237.5 2 1.285285 0 3
S(=O)(=O)(NC(=O)NC1CCCCC1)c1ccc(cc1)CCNC(=O)c1ncc(nc1)C
Glipizide 29094-61-9 Varma MV, -4.841638
G -4.771673 235.834 0.729054 0.067296 506.375 3 1.71608 0 4
Clc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)c(OC)cc1
Glyburide10238-21-8 Varma MV, -4.567031
G -4.924984 205.485 0.733589 0.101621 530.5 3 1.750206 0 5
griseofulvin
CHEMBL562 https://ww -4.44 -4.382485 148.8114 0.715647 0.165691 230.875
Clc1c2O[C@]3([C@@H](CC(=O)C=C3OC)C)C(=O)c2c(OC)cc1OC 0 1.589662 0 6
GuanfacineClc1cccc(Cl)c1CC(=O)\N=C(\N)/N
29110-47-2 Varma MV, -4.886056
S -4.521687 182.9882 0.609354 0.117894 415.5 2 1.926065 0 1
Haloperidol
Clc1cc(ccc1)C1(O)CCN(CC1)CCCC(=O)c1ccc(F)cc1
52-86-8 Feng B, Mill-4.910095 -4.712925 193.887 0.889745 0.224397 377.75 1 1.568167 1 2
Hydrochlorothiazide
Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N
58-93-5 -6.022276 -5.310837 146.0594 0.382676 0.049029 489.25
3 2.307601 0 4
O1[C@@H]2[C@]34[C@H]([C@H](N(CC3)C)Cc3c4c1c(OC)cc3)CCC2=O
Hydrocodone125-29-1 Wager , TT.,-4.530178 -4.445358 125.3613 0.786566 0.254282 221.5 0 1.425051 0 3
OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)CO
Hydrocortisone50-23-7 Irvine JD, T -4.508638 -4.74181 104.3276 0.679969 0.070444 270.625 3 1.32423 0 5
Hydroxyzine
Clc1ccc(cc1)C(N1CCN(CC1)CCOCCO)c1ccccc1
68-88-2 Feng B, Mill-4.793174 -4.969894 241.0285 0.830252 0.168398 395.875 1 1.489795 0 2
Ibuprofen15687-27-1
Varma MV, -4.453457
G -4.37744 98.85464 0.80629 0.2564 193.75 2 1.251535 0 2
O=C(Nc1cc(Nc2nc(ccn2)-c2cccnc2)c(cc1)C)c1ccc(cc1)CN1CCN(CC1)C
Imatinib 152459-95-5 Zhou L, Sch-5.886056 -5.342984 406.436 0.815484 0.100869 653.25 2 1.468154 0 1
Imipramine
N(CCCN1c2c(CCc3c1cccc3)cccc2)(C)C
50-49-7 Varma MV, -4.737549
G -4.659665 197.346 0.899626 0.785045 299.625 0 1.208526 0 0
Indomethacin53-86-1
O(C)c1cc2c(n(cc2CC(O)=O)C(=O)c2ccccc2)cc1-4.329754 -4.90746 240.0295 0.683387 0.196576
354.5 2 1.51998 0 4
Isoniazid 54-85-3O=C(NN)c1ccncc1
Ranaldi, G. -4.66354 -4.922278 226.1072 0.50215 0.087714 336 2 1.739454 0 1
c1C1(OC(CO1)COc1ccc(N2CCN(CC2)c2ccc(N3C=NN(C(CC)C)C3=O)cc2)cc1)Cn1ncnc1
Itraconazole84625-61-6 Varma MV, -4.823909
G -5.266357 351.0317 0.820678 0.153012 690 0 1.696436 0 4
Clc1cc(Cl)ccc1C1(OC(CO1)COc1ccc(N2CCN(CC2)C(=O)C)cc1)Cn1ccnc1
Ketoconazole 65277-42-1 Varma MV, -5.366531
G -5.347634 304.7651 0.826173 0.267814 495.75 0 1.705979 0 4
Ketoprofen
22071-15-4 -4.581699 -4.527162 206.706 0.753616 0.164487
294 2 1.345671 0 3
Lamotrigine8Clc1c(cccc1Cl)-c1nnc(nc1N)N
4057-84-1 Irvine JD, T -4.055517 -4.402748 187.1322 0.542694 0.094659 453.125 2 1.837021 0 0
Lansoprazole
S(=O)(Cc1ncc(C)c(OCC(F)(F)F)c1)c1[nH]c2c(n1)cccc2
103577-45-3 Varma MV, -4.630784 -4.446575 223.291 0.664326 0.071949 357.25
G 2 1.982511 3 2
L-DOPA CHEMBL1009 https://ww
Oc1cc(ccc1O)C[C@H](N)C(O)=O
Varma -5.94 I, Steyn
MV, Gardner -6.029163 197.5665
SJ., et al., 0.402857
Mol Pharm. 2012 May 0.047467 356.5
7;9(5):1199-212; 5 1.660533 0 4
LidocaineO=C(Nc1c(cccc1C)C)CN(CC)CC-4.186419
137-58-6 -4.326053 119.1375
Varma MV, Sateesh K, Panchagnula 0.926727
R., Mol Pharm. 0.487962 231.5
2005 Jan-Feb;2(1):12-21 1 1.351801 0 1
Mahar Doan
Lincomycin 154-21-2 KM,
Wang Q, Rage -7 Humphreys JE, Webster LO, et al., J Pharmacol
-6.035235 87.23934 0.66844 0.062437 273.75 Exp Ther. 2002 Dec;303(3):1029-37
5 1.577587 0 6
OC(=O)C1N(CCC1)C(=O)C(NC(CCc1ccccc1)C(O)=O)CCCCN
Lisinopril76547-98-3 -6.468521 -6.635836 233.5542 0.655194 0.060797
532.375 6 1.537169 0 5
L-leucine
CHEMBL291962 https://ww
OC(=O)[C@@H](N)CC(C)C -4.9 -5.098337 73.82565 0.587148 0.086769 209.375 3 1.476909 0 2
53179-11-6 Wang Q, Rage -6.744728 -5.099079 284.9697 0.869192 0.333978 470.5 1 1.419127 0 2
ClC=1CCC2N(C(=O)C2NCC(N)c2ccccc2)C=1C(O)=O
Loracarbef76470-66-1 Irvine JD, T -6.040958 -5.984913 219.2552 0.614734 0.081635 461.375 4 1.733932 0 3
Clc1cc2c(cc1)\C(\c1ncccc1CC2)=C\1/CCN(CC/1)C(OCC)=O
Loratadine79794-75-5 Varma MV, -4.578396 -4.389896 189.5517 0.899057 0.442843 357.125
S 0 1.520868 0 2
Lorazepam
Clc1ccccc1C1=NC(O)C(=O)Nc2c1cc(Cl)cc2
846-49-1 Wager , TT.,-4.607303 -4.35706 197.0218 0.75031 0.126448 377 2 1.798627 0 2
Clc1ccc(N(C(=O)Cc2ccccc2)C2CCN(CC2)C(C)C)cc1
Lorcainide59729-31-6 Varma MV, -4.348722
S -4.914106 173.82 0.944494 0.40394 346.375 0 1.416799 0 1
Clc1nc(n(Cc2ccc(cc2)-c2ccccc2-c2[nH]nnn2)c1CO)CCCC
Losartan114798-26-4 Varma MV, -5.744728
G -5.873613 206.0749 0.810663 0.112009 446 4 1.621143 0 1
)CC1=O)CC[C@@H]1[C@@H]2C(=C[C@@H](C[C@@H]2OC(=O)[C@H](CC)C)C)C=C[C@@H]1C
Lovastatin75330-75-5 Varma MV, -4.970616
G -4.897242 102.0501 0.803266 0.1867 269 1 1.287506 0 5
L-phenylalanine
CHEMBL301523 https://ww -4.63 -4.84349 177.0421 0.607758 0.093019 254.375
OC(=O)[C@@H](N)Cc1ccccc1 3 1.541689 0 2
S(O)(=O)(=O)c1cc2c3c(cc(S(O)(=O)=O)cc3c1N)C(=O)N(NNC(=O)NN)C2=O
Lucifer_Yellow
Numerous for different salts Pabla D, Akhlaghi
-6.136677 -6.683404 267.0736 0.151558 0.00914 756.125 11 2.126499 0 9
Varma MV, SateeshF,K,ZiaPanchagnula
H., Eur J Pharm Sci.Pharm.
R., Mol 2010 Aug
200511;40(5):466-72
Jan-Feb;2(1):12-21
Mannitol 69-65-8
OC(C(O)C(O)CO)C(O)CO -6.008774 -6.289551 157.4138 0.300652 0.015178 267.75
Polli JW, Wring SA, Humphreys JE., et al., J Pharmacol Exp Ther. 2001 Nov;299(2):620-8
6 1.457266 0 6
Maprotiline
N(CCCC12CCC(c3c1cccc3)c1c2cccc1)C
10262-69-8 Varma MV, -4.341989
S -4.503305 188.1672 0.897213 0.599974 320.25 1 1.13033 0 0
Mebendazole
31431-39-7 Varma MV, -4.605548
G -4.673473 259.0011 0.649328 0.100156 402.875 3 1.654555 0 3
Mefloquine53230-10-7
FC(F)(F)c1c2nc(cc(c2ccc1)C(O)C1NCCCC1)C(F)(F)F
Milner E, Mc -5.026872 -4.894087 122.6901 0.515231 0.092878 294.625 2 1.797159 6 1
Methadone
O=C(C(CC(N(C)C)C)(c1ccccc1)c1ccccc1)CC
76-99-3 Gertz M, Har -4.5867 -4.387459 212.0004 0.905217 0.429765 279.875 0 1.231444 0 1
Methotrexate5/2/1959 -5.877784 -6.497164 348.3072 0.38312 0.046093
691.625 7 1.778529 0 5
MethyldopaOc1cc(ccc1O)CC(N)(C(O)=O)C
555-30-6 Varma MV, -5.920819
G -6.084637 169.5416 0.495495 0.057813 316.25 5 1.617176 0 4
Methylphenidate
O(C(=O)C(C1NCCCC1)c1ccccc1)C
113-45-1 Wager , TT.,-4.548214 -4.560736 140.4762 0.82868 0.245695 236.875 1 1.39177 0 2
OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)C(=O)CO
Methylprednisolone83-43-2 Irvine JD, T -4.79588 -4.987472 120.7746 0.66522 0.069797 301.375 3 1.325454 0 5
OCC(NC(=O)C1C=C2C(N(C1)C)Cc1c3c2cccc3n(c1)C)CC
Methysergide361-37-5 Varma MV, -4.759451
S -4.774058 172.1316 0.759218 0.182877 373.125 2 1.437816 0 2
Metoclopramide
Clc1cc(C(=O)NCCN(CC)CC)c(OC)cc1N
364-62-5 Feng B, Mill-4.752027 -4.630932 154.5271 0.731289 0.156397 375.875 2 1.626476 0 2
Metoprolol
O(CC(O)CNC(C)C)c1ccc(cc1)CCOC
37350-58-6 -4.614394 -4.453888 142.52 0.799942 0.113385
272.375 2 1.380917 0 3
Metronidazole4OCCn1c(ncc1[N+](=O)[O-])C
43-48-1 MV, -4.735182
Varma MV,
Varma G
Gardner -4.621965
I, Steyn 123.1223
SJ., et al., Mol Pharm.0.530458
2012 May0.142106 184.25
7;9(5):1199-212; 1 1.842371 0 3
Midazolam
Clc1cc2c(-n3c(CN=C2c2ccccc2F)cnc3C)cc1
59467-70-8 Varma MV, -4.278437 -4.415024 224.1378
Sateesh K, Panchagnula R., Mol Pharm.0.917187 0.331797 337.125
2005 Jan-Feb;2(1):12-21 0 1.616612 1 0
Polli JW, Wring SA, Humphreys
(C)C)[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C=1C(=O)N)C(=O)c1c(C3)c(N(C)C)ccc1O
Minocycline10118-90-8 Varma MV, -5.309804
G JE., et al., J Pharmacol Exp Ther.
-6.047169 255.5192 0.518794 0.061202 511.375 2001 Nov;299(2):620-8
7 1.626386 0 7
Mirtazapine
n1c2N3C(c4c(Cc2ccc1)cccc4)CN(CC3)C
61337-67-5 Wager , TT., -4.5867 -4.388746 206.6309 0.882519 0.371973 296.875 0 1.312264 0 0
Oc1c2c(C(=O)c3c(C2=O)c(NCCNCCO)ccc3NCCNCCO)c(O)cc1
Mitoxantrone 65271-80-9 Varma MV, -6.721246
S -6.402293 305.1288 0.553661 0.062117 562.375 8 1.636504 0 6
Moclobemide
Clc1ccc(cc1)C(=O)NCCN1CCOCC1
71320-77-9 Wager , TT.,-4.449772 -4.553616 153.111 0.776285 0.155396 280.625 1 1.655209 0 2
Morphine
O1C2C34C(C(N(CC3)C)Cc3c4c1c(O)cc3)C=CC2O
57-27-2 Mashayekhi-4.728856 -4.969098 166.645 0.6927 0.157 269.625 2 1.448119 0 3
Nadolol
42200-33-9 -5.838632 -5.40665 139.1055 0.763905 0.066681
342.5 4 1.413305 0 4
O1C2C34CCN(C(Cc5c3c1c(O)cc5)C4(O)CCC2O)CC1CCC1
Nalbuphine20594-83-6 Varma MV, -4.853872
S -5.108039 123.4147 0.798821 0.146225 322 3 1.414324 0 4
O1C2C34CCN(C(Cc5c3c1c(O)cc5)C4(O)CCC2=O)CC=C
Naloxone 465-65-6 Varma MV, -4.305395
S -4.807307 168.5895 0.66493 0.112825 285 2 1.470758 0 4
O1C2C34CCN(C(Cc5c3c1c(O)cc5)C4(O)CCC2=O)CC1CC1
Naltrexone16590-41-3 Varma MV, -4.395774 -4.83999 199.8812 0.697467 0.123072 277.25
S 2 1.449952 0 4
Naproxen22204-53-1
O(C)c1cc2c(cc(cc2)C(C(O)=O)C)cc1
Varma MV, -4.552842
G -4.584981 167.202 0.72407 0.245946 262.25 2 1.361912 0 3
c1cccc(O)c1C)[C@H](O)CN1C[C@@H]2[C@H](C[C@H]1C(=O)NC(C)(C)C)CCCC2)c1ccccc1
Nelfinavir159989-64-7 -5.435334 -6.009428 212.701 0.845157 0.161212 476.625
4 1.469529 0 4
Netivudine84558-93-0
O1C(CO)C(O)C(O)C1N1C=C(C#CC)C(=O)NC1=O
Irvine JD, T -5.853872 -5.614522 166.752 0.409173 0.036738 336.25 4 1.739454 0 6
O)c1c(C2C=C(NC(=C2)C)C)c(C(OC)=O)c(cc1[N+](=O)[O-])C)CCN(Cc1ccccc1)C
Nicardipine55985-32-5 Varma MV, -4.211832
S -4.568665 260.0888 0.753885 0.119361 428.5 1 1.555243 0 6
O(C(=O)C)C=1C(C(C(OC)=O)=C(NC=1C)C)c1ccccc1[N+](=O)[O-]
Nifedipine21829-25-4 -4.125228 -4.336523 173.53 0.643128 0.119337
276.125 1 1.657537 0 6
(C(=O)C=1C(C(C(OCCOC)=O)=C(NC=1C)C)c1cc([N+](=O)[O-])ccc1)C(C)C
Nimodipine66085-59-4 Wager , TT., -4.81248 -4.487837 150.3498 0.73132 0.141492 324.875 1 1.591255 0 7
Nitrazepam
O=C1Nc2c(cc([N+](=O)[O-])cc2)C(=NC1)c1ccccc1
146-22-5 Varma MV, S-4.41005 -4.487672 202.5566 0.636457 0.162926 370.25 1 1.682285 0 3
Nitrendipine
39562-70-4 Varma MV, -4.218963 -4.454979 147.6804 0.709806 0.159471 299.25
S 1 1.632106 0 6
Nitrofurantoin67-20-9
o1c(ccc1[N+](=O)[O-])\C=N\N1CC(=O)NC1=O
Huang L, Be-5.065502 -4.93455 167.7029 0.316531 0.077055 320.25 1 1.953153 0 5
Nortriptyline
N(CC\C=C/1\c2c(CCc3c\1cccc3)cccc2)C
72-69-5 Varma MV, S-4.47237 -4.220573 232.9744 0.889916 0.50054 360 1 1.139277 0 0
Olanzapine
s1c2Nc3c(N=C(N4CCN(CC4)C)c2cc1C)cccc3
132539-06-1 Wager , TT.,-4.725842 -4.601153 189.6508 0.870883 0.292012 368.75 1 1.489331 0 0
Ondansetron
O=C1c2c(n(c3c2cccc3)C)CCC1Cn1ccnc1
99614-02-5 Irvine JD, T -3.958607 -4.422925 215.1452 0.822262 0.491192 311 0 1.465595 0 1
Oxaprozin21256-18-8
o1c(c(nc1CCC(O)=O)-c1ccccc1)-c1ccccc1
Varma MV, -4.438899
G -4.685374 258.6222 0.802527 0.166276 361.625 2 1.468456 0 3
Oxprenolol6452-71-7
O(CC(O)CNC(C)C)c1ccccc1OCC=C
Varma MV, -4.511449
S -4.565259 184.1155 0.791246 0.135115 301.5 2 1.406599 0 3
O(C(=O)C(O)(C1CCCCC1)c1ccccc1)CC#CCN(CC)CC
Oxybutynin5633-20-5 Callegari E, -4.455932 -4.441184 120.9182 0.848456 0.221438 296.75 1 1.333899 0 3
O1C2C34CCN(C(Cc5c3c1c(OC)cc5)C4(O)CCC2=O)C
Oxycodone 76-42-6 Wager , TT.,-4.548214 -4.56804 142.8816 0.728323 0.141916 253.375 1 1.475402 0 4
Paroxetine61869-08-7
Fc1ccc(cc1)C1CCNCC1COc1cc2OCOc2cc1
Wager , TT., -6 -4.665048 207.504 0.812989 0.302845 364.625 1 1.552521 1 3
S(C[C@@H]1C[C@H]2[C@H](N(C1)CCC)Cc1c3c2cccc3[nH]c1)C
Pergolide_Mesilate
66104-23-2 Wager , TT.,-5.013228 -5.129676 150.0375 0.76619 0.723503 354.125 1 1.315753 0 0
Perphenazine
Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN1CCN(CC1)CCO
58-39-9 Varma MV, S-4.5157 -4.783593 206.6508 0.792563 0.223954 435.875 1 1.591977 0 1
Phenazopyridine n1c(N)c(N=Nc2ccccc2)ccc1N
94-78-0 Varma MV, -4.694649
G -4.759981 264.6235 0.654407 0.080539 482.125 2 1.506105 0 0
Pheniraminen1ccccc1C(CCN(C)C)c1ccccc1
86-21-5 Varma MV, -4.511449
S -4.38131 237.2472 0.889383 0.357637 277.5 0 1.236386 0 0
Phenobarbital6/6/1950
O=C1NC(=O)NC(=O)C1(CC)c1ccccc1
Varma MV, G -4.30103 -4.604016 155.7944 0.627924 0.085443 310.5 2 1.658188 0 3
Phenytoin
O=C1NNC(=O)C1(c1ccccc1)c1ccccc1
57-41-0 Wager , TT.,-4.543634 -4.57175 246.1074 0.709321 0.15802 397.625 2 1.547006 0 2
Pindolol
O(CC(O)CNC(C)C)c1c2c([nH]cc2)ccc1
13523-86-9 Irvine JD, T -4.229148 -4.6908 167.1856 0.746243 0.259185 371.875 3 1.465256 0 2
S1(=O)(=O)N(C)C(C(=O)Nc2ncccc2)=C(O)c2c1cccc2
Piroxicam36322-90-4 Varma MV, -4.177832
G -4.388347 256.8865 0.691778 0.119812 412.375 2 1.851482 0 4
Pramipexole 104632-26-0
s1c2CC(NCCC)CCc2nc1N
Wager , TT., -4.89279 -4.552665 99.9467 0.73854 0.124605 350.625 2 1.487711 0 0
Varma MV, Sateesh K, Panchagnula R., Mol Pharm. 2005 Jan-Feb;2(1):12-21;
Prazosin 19216-56-9 -4.941954 -4.931551 258.0402 0.643726 0.127896 474.125
Di L, Whitney-Pickett C, Umland JP., et al., J Pharm Sci. 2011 Nov;100(11):4974-85
1 1.684936 0 4
OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)CO
Prednisolone 50-24-8 Varma MV, -5.259637
G -5.007444 131.5942 0.676682 0.07737 289.75 3 1.339068 0 5
CC[C@@H]3[C@@H]([C@]2(C=C1)C)C(=O)C[C@]1([C@H]3CC[C@]1(O)C(=O)CO)C
Prednisone 3/2/1953 Varma MV, -4.826814
G -4.573343 124.3427 0.65788 0.062762 278.625 2 1.353137 0 5
Procyclidine
OC(CCN1CCCC1)(C1CCCCC1)c1ccccc1
77-37-2 Varma MV, -4.153045
S -4.466318 114.101 0.927933 0.292543 257 1 1.212015 0 1
Promethazine60-87-7
Varma MV, -4.366531
S -4.656181 198.3748 0.851174 0.761248 299.5 0 1.373792 0 0
Propafenone
O(CC(O)CNCCC)c1ccccc1C(=O)CCc1ccccc1
54063-53-5 Huang L, Ber-4.79588 -4.682084 205.7424 0.865124 0.130573 357.875 2 1.366295 0 3
Propoxyphene
O(C(Cc1ccccc1)(C(CN(C)C)C)c1ccccc1)C(=O)CC
469-62-5 Feng B, Mill-4.659556 -4.564852 213.9902 0.901334 0.512074 289.75 0 1.292129 0 2
Varma MV, Sateesh K, Panchagnula R., Mol Pharm. 2005 Jan-Feb;2(1):12-21;
Propranolol
OC(C(NC(C)C)C)c1c2c(ccc1)cccc2
525-66-6 - 4.347271 -4.556294 153.6616 0.891544 0.236453 268.625 2 1.279283
Mahar Doan KM, Humphreys JE, Webster LO, et al., J Pharmacol Exp Ther. 2002 Dec;303(3):1029-37
0 1
propylthiouracil
CHEMBL1518 https://ww -3.66 -4.222533 84.93353 0.516422 0.201461 239.25
S=C1NC(=CC(=O)N1)CCC 2 1.779424 0 1
S1c2c(cccc2)C(=Nc2c1cccc2)N1CCN(CC1)CCOCCO
Quetiapine111974-69-7 Wager , TT.,-4.661543 -4.752693 250.353 0.77018 0.163499 422.375 1 1.564094 0 2
O(C)c1cc2c(nccc2C(O)C2N3CC(C(C2)CC3)C=C)cc1
Quinidine 56-54-2 -4.849551 -4.623178 236.5468 0.737668 0.189299 340.625
Di L, Whitney-Pickett C, Umland JP., et al., J Pharm Sci. 2011 Nov;100(11):4974-85
1 1.408345 0 2
https://ww -4.66 -4.637512 220.787 0.736896 0.177663 309.625
(C)c1cc2c(nccc2[C@@H](O)[C@H]2N3C[C@@H]([C@H](C2)CC3)C=C)cc1
quinineCHEMBL170 1 1.408345 0 2
Ramelteon
O1CCc2c3c(CC[C@H]3CCNC(=O)CC)ccc12
196597-26-9 Wager , TT.,-4.476254 -4.335535 117.9979 0.812992 0.273495 248 1 1.365961 0 2
Reboxetine
O1CCNC[C@@H]1[C@H](Oc1ccccc1OCC)c1ccccc1
98769-81-4 Wager , TT., -4.91364 -4.774675 223.6842 0.887699 0.221846 368.125 1 1.403835 0 3
O(CC)c1cc(ccc1C(O)=O)CC(=O)NC(CC(C)C)c1ccccc1N1CCCCC1
Repaglinide135062-02-1 Gertz M, Har-4.549751 -5.011807 170.2395 0.820603 0.220553 389.625 3 1.405637 0 4
)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)\C=C\O[C@]1(C)C3=O)/C)=C1NC2(N=C14)CCN(CC2)CC(C)C
Rifabutin 72559-06-9 Gertz M, Har-5.283997 -5.154875 210.024 0.793022 0.057093 510.5 5 1.501069 0 11
Riluzole 1744-22-5
s1c2cc(OC(F)(F)F)ccc2nc1N
Wager , TT.,-4.517127 -4.787672 154.6965 0.414435 0.112784 323.125 1 2.203702 3 1
Fc1cc2onc(c2cc1)C1CCN(CC1)CCC=1C(=O)N2C(=NC=1C)CCCC2
Risperidone106266-06-2 Wager , TT.,-4.634512 -4.721999 145.5326 0.869675 0.149072 338.625 0 1.579839 1 2
[C@@H](O)C[C@@H](NC(=O)[C@@H](NC(=O)N(Cc1nc(sc1)C(C)C)C)C(C)C)Cc1ccccc1)Cc1ccccc1
Ritonavir155213-67-5 -5.301899 -5.752705 325.7708 0.824227 0.104552 643.125
4 1.615247 0 5
Rivastigmine
O(C(=O)N(CC)C)c1cc(ccc1)C(N(C)C)C
123441-03-2 Wager , TT.,-4.563838 -4.300861 148.2825 0.817061 0.374512 202.25 0 1.436667 0 2
Ropinirole91374-21-9
O=C1Nc2c(C1)c(ccc2)CC(NCCC)NCCC
Wager , TT.,-4.570248 -4.78828 132.8913 0.793083 0.167066 328.25 3 1.384047 0 1
Rosiglitazone
S1C(Cc2ccc(OCCN(C)c3ncccc3)cc2)C(=O)NC1=O
122320-73-4 Varma MV, -4.464706
G -4.562991 258.1642 0.68248 0.114522 435.75 1 1.70309 0 3
O)(N(C)c1nc(-c2ccc(F)cc2)c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c(n1)C(C)C)C
Rosuvastatin287714-41-4 Huang L, Wa -6.086186 -5.490562 208.682 0.659013 0.080143 423.75 4 1.783555 1 6
salicylic acid
CHEMBL424 https://ww
Oc1ccccc1C(O)=O
Varma -4.12 I, Steyn
MV, Gardner -4.875741 158.5388
SJ., et al., Mol Pharm. 0.583872
2012 May 0.165063 191
7;9(5):1199-212; 3 1.505241 0 3
C(NC(=O)c1nc2c(cc1)cccc2)CC(=O)N)Cc1ccccc1)CN1CC2C(CC1C(=O)NC(C)(C)C)CCCC2
Saquinavir127779-20-8 Varma MV, -6.346466 -6.220659 293.1229
Sateesh K, Panchagnula R., Mol Pharm. 0.771756 0.084784 747.125
2005 Jan-Feb;2(1):12-21 5 1.490635 0 5
Scopolamine Polli
Varma JW,
51-34-3 Wring
MV, S SA, Humphreys
-4.767004 -4.903892JE.,200.6847
et al., J Pharmacol
0.774195 Exp Ther. 2001 Nov;299(2):620-8
0.15125 280.625 1 1.479159 0 4
Selegiline14611-52-0
N(C(Cc1ccccc1)C)(CC#C)C
Varma MV, -4.153045
S -4.229566 141.9149 0.911135 0.762396 227.875 0 1.160887 0 0
Sertraline
Clc1cc(ccc1Cl)[C@@H]1CC[C@H](NC)c2c1cccc2
hydrochloride
79559-97-0 Feng B, Mill-5.721246 -4.885283 160.9549 0.916361 0.770192 342.75 1 1.399352 0 0
S(=O)(=O)(N1CCN(CC1)C)c1cc(C2=NC(=O)c3n(nc(c3N2)CCC)C)c(OCC)cc1
Sildenafil139755-83-2 Gertz M, Har-4.581699 -4.393064 163.7237 0.723313 0.125478 403.25 1 1.710233 0 4
Sparfloxacin
CHEMBL850 https://ww -4.23 -5.224506 238.0949 0.612176 0.086566 476.25
c1c(N2C[C@H](N[C@H](C2)C)C)c(F)c2N(C=C(C(O)=O)C(=O)c2c1N)C1CC1 4 1.772396 2 3
S(=O)(=O)(Nc1ncccc1)c1ccc(N=Nc2cc(C(O)=O)c(O)cc2)cc1
Sulfasalazine599-79-1 -6.259637 -5.600437 331.1747 0.658505 0.068672
563.875 4 1.869192 0 5
sulforaphane
CHEMBL48802 https://ww -3.85 -4.316325 84.51139 0.590912 0.099814 149.375
S(=O)(CCCCN=C=S)C 0 1.746435 0 1
Tacrine 321-64-2
n1c2c(CCCC2)c(N)c2c1cccc2
Varma MV, -4.358526
S -4.422211 142.8578 0.847123 0.378888 301.375 1 1.292164 0 0
](O)CC(=O)[C@@H](\C=C(/C[C@@H](C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@@H](CCCC2)C1=O)C)\C)CC=C
Tacrolimus104987-11-3 Varma MV, Gardner I, St -5.157171 243.9417 0.723295 0.067503 481.25 3 1.384242 0 12
O(CC(O)CNC(C)(C)C)c1ccc(NC(=O)NC2CCCCC2)cc1
Talinolol 38649-73-9 Varma MV, -6.045757
G -5.249401 132.6523 0.830821 0.105655 392.625 4 1.434959 0 3
O(CCN(C)C)c1ccc(cc1)\C(=C(\CC)/c1ccccc1)\c1ccccc1
Tamoxifen10540-29-1 Varma MV, -4.155523
G -4.42722 294.8702 0.907503 0.71407 394 0 1.217225 0 1
TerbutalineOc1cc(cc(O)c1)C(O)CNC(C)(C)C
23031-25-6 Irvine JD, T -6 -5.261728 152.2926 0.671358 0.112516 290.375 4 1.458281 0 3
Terfenadine50679-08-8 Mahar Doan
-4.975514 -5.197037
KM, Humphreys JE,K.,
273.3575
Webster
0.900838 0.219124 510.25 2 1.22609 0 2
Irvine JD, Takahashi L, Lockhart et al., LO, et al.,Sci.
J Pharm J Pharmacol Exp Ther. 2002 Dec;303(3):1029-37
1999 Jan;88(1):28-33;
Testosterone
OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
58-22-0 -3.936292 -4.318968 65.23451 0.817795 0.231192 208.875
1 1.179678 0 2
(C)C)[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C=1C(=O)N)C(=O)c1c(cccc1O)[C@]3(O)C
Tetracycline 60-54-8 Varma MV, -6.154902
G -6.478893 231.2118 0.518154 0.045099 492.25 8 1.626166 0 8
Theophylline
O=C1N(C)C(=O)N(c2nc[nH]c12)C
58-55-9 Varma MV, -4.767004
G -4.577135 168.8868 0.469054 0.130031 218 2 1.837485 0 2
s1ccc(C)c1\C(=C\CCN1CC(CCC1)C(O)=O)\c1sccc1C
Tiagabine115103-54-3 Wager , TT., -4.68403 -5.039219 179.2432 0.833446 0.290241 358.5 2 1.513157 0 2
Clc1cc2S(=O)(=O)N(c3c(N(c2cc1)CCCCCCC(O)=O)cccc3)C
Tianeptine66981-73-5 Wager , TT.,-4.643974 -4.893727 196.6973 0.732694 0.230194 422.75 2 1.741435 0 4
Timolol
s1nc(N2CCOCC2)c(OCC(O)CNC(C)(C)C)n1
26839-75-8 -4.259637 -4.759906 136.3746 0.633193 0.089715 265.75
http://www.hamiltonrobotics.com/fileadmin/user_upload/prodb/app_notes/Metabolomics/Genentech2.pdf2 1.694082 0 3
Tolbutamide
S(=O)(=O)(NC(=O)NCCCC)c1ccc(cc1)C
64-77-7 Huang L, Ber -4.485452 -4.252858 137.8362 0.7408 0.15218 320.625 2 1.702339 0 3
Trazodone19794-93-5 Feng B, Mill-4.705534 -4.652579 211.8553 0.84562 0.183198 424.375 0 1.617718 0 1
Triazolam28911-01-5
Clc1ccccc1C1=NC=C2N(c3c1cc(Cl)cc3)C(=NN2)C
Gertz M, Har-4.455932 -4.42122 222.9308 0.847296 0.29921
Varma MV, Gardner I, Steyn SJ., et al., Mol Pharm. 2012 May 7;9(5):1199-212; 402 1 1.6291 0 0
Trimethoprim
738-70-5 Varma MV, -5.003489 -4.49455 265.0013 0.481913 0.105571 479.375
Sateesh K, Panchagnula R., Mol Pharm. 2005 Jan-Feb;2(1):12-21 2 1.66703 0 3
Trimipramine Mahar
Varma Doan
N(CC(CN1c2c(CCc3c1cccc3)cccc2)C)(C)C
739-71-9 SKM, Humphreys
MV, -4.392545 JE, Webster
-4.701873 197.8056 LO, et0.926134
al., J Pharmacol Exp Ther.306
1.106848 2002 Dec;303(3):1029-37
0 1.196421 0 0
valacyclovir
CHEMBL1349 https://ww -5.83 -5.71149 213.5886 0.464855 0.038507 498.5
O=C1N=C(Nc2n(cnc12)COCCOC(=O)[C@@H](N)C(C)C)N 3 1.750589 0 4
OC(=O)C(N(Cc1ccc(cc1)-c1ccccc1-c1[nH]nnn1)C(=O)CCCC)C(C)C
Valsartan137862-53-4 Varma MV, -6.221849
G -6.214531 194.4552 0.795636 0.106308 454.625 5 1.549015 0 3
Venlafaxine
O(C)c1ccc(cc1)C(CN(C)C)C1(O)CCCCC1
93413-69-5 Wager , TT., -4.68403 -4.339018 149.4797 0.791463 0.257488 224.375 1 1.302061 0 2
Verapamil 52-53-9 Polli JW,
-4.298432 -4.718971 219.9239 0.7434 0.249144 364.875 0 1.391956 0 4
Irvine JD,Wring SA, Humphreys
Takahashi L, Lockhart JE., et al.,
K., et al., JJ Pharm
Pharmacol Exp Ther.
Sci. 1999 2001 Nov;299(2):620-8
Jan;88(1):28-33;
Warfarin
81-81-2 -4.344381 -4.536668 244.7899 0.84093 0.241933 315.5
1 1.369745 0 4
O=C(N(CC)c1cc(ccc1)C=1n2ncc(c2N=CC=1)C#N)C
Zaleplon151319-34-5 Wager , TT.,-4.430626 -4.302205 247.4636 0.685614 0.174546 353.375 0 1.571615 0 1
O1C(CO)C(N=[N+]=[N-])CC1N1[C+]=C(C)C(=O)NC1=O
Zidovudine30516-87-1 Varma MV, G-5.21467 -5.085627 138.5348 0.406882 0.045012 287 2 1.86231 0 4
Ziprasidone146939-27-7 Wager , TT.,-4.987163 -4.906477 260.1439 0.796908 0.160215 507.125 1 1.686601 0 1
O=C(N(CCC)CCC)Cc1n2C=C(C=Cc2nc1-c1ccc(cc1)C)C
Zolpidem 82626-48-0 Feng B, Mill-4.630784 -4.44719 177.2286 0.93641 0.432756 344.75 0 1.348815 0 1
Zonisamide68291-97-4
S(=O)(=O)(N)Cc1noc2c1cccc2
Wager , TT.,-4.536107 -4.452491 159.0506 0.576565 0.070704 343.625 1 1.970573 0 3
Plot of predicted logPapp versus experimental logPapp for the training set (blue) and the external MDCK test set
Williams plot of leverages versus prediction errors. The horizontal line represents the warning leverage value
(h* = 3p/n ≈ 0.100), and the vertical lines indicate the place of ±3 standard deviation units.
a_nPBCUT_SLOGP2
BCUT_SMR_0 b_double b_triple chiralGCUT_PEOE_2
PEOE_VSA.0
PEOE_VSA.3
PEOE_VSA.0.1
PEOE_VSA.2
PEOE_VSA.3.1
PEOE_VSA.6
PEOE_VSA_FPNEG
0 0.686278 -2.319379 1 0 2 0.112373 47.42548 69.23012 31.61699 0 17.04773 0 0.080106
0 0.670199 -1.982114 1 0 0 0.082701 63.23398 0 0 0 13.56692 0 0.12535
0 0.436304 -2.563639 3 0 0 -0.078887 169.4764 78.01641 26.31901 0 0 2.503756 0.067736
0 0.608169 -2.327153 1 0 1 0.181195 61.02544 16.91704 18.01704 31.30941 27.13384 0 0.068352
0 0.765322 -1.980277 1 0 0 0.046107 130.885 31.49007 0 18.84208 0 0 0.020664
0 0.642902 -2.394614 1 0 1 0.071705 92.64243 30.51699 76.83393 0 0 2.503756 0.079679
0 0.632569 -2.742613 0 0 0 0.055286 101.4766 0 0 17.74249 0 0 0
0 0.580655 -1.862542 2 0 0 0.055645 0 38.09143 0 35.48498 5.682576 0 0.12599
0 0.587172 -2.391698 3 0 4 0.077028 92.64243 22.07472 31.61699 51.07003 13.56692 0 0.148133
0 0.678744 -2.45746 1 0 3 0.075144 62.0221 38.97551 142.2765 17.74249 0 2.503756 0.147582
0 0.666551 -2.135847 2 0 0 0.04881 115.1505 0 0 0 0 0 0.068494
0 0.752655 -2.522469 0 0 0 0.066987 176.102 35.65843 65.44252 0 5.682576 2.503756 0.045938
0 0.536351 -2.394393 1 0 1 0.078623 90.43389 30.51699 33.82553 17.74249 0 2.503756 0.129827
0 0.69469 -2.337173 0 0 1 0.062176 65.44252 0 110.6595 0 0 2.503756 0.030184
0 0.655192 -2.49505 1 0 3 0.075601 63.23398 22.05847 81.25102 0 0 2.503756 0.110236
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0 0.683666 -2.429204 0 0 1 0.044801 139.8671 0 67.65105 0 0 0 0
0 0.369828 -2.384049 3 0 1 0.009086 61.02544 93.49713 0 35.48498 11.36515 2.503756 0.122374
0 0.697301 -2.422184 2 0 1 0.080212 194.119 6.699551 89.55299 32.409 0 0 0.063864
0 0.423718 -2.577536 0 0 1 -0.075234 110.6595 35.65843 33.82553 0 0 2.503756 0.054481
0 0.425613 -2.474987 0 1 1 -0.107129 171.6849 142.6337 36.03407 0 17.74249 10.01502 0.019764
0 0.721252 -2.243877 3 0 1 0.066224 65.44252 8.458519 81.25102 0 13.56692 0 0.105994
0 0.684003 -2.208322 3 1 0 0.049241 110.6595 11.19056 0 0 27.16353 0 0.062615
0 0.575404 -2.296771 5 0 3 0.10342 13.1595 8.458519 21.48095 5.682576 0 2.503756 0.179101
0 0.674987 -2.469169 1 0 0 0.065246 67.65105 0 53.81863 0 0 0 0.077102
0 0.467547 -2.384939 3 0 0 -0.049026 214.6933 0 36.03407 0 0 0 0.0501
0 0.721018 -2.078696 0 0 0 0.064376 73.33958 8.458519 0 0 0 5.90236 0.213712
PEOE_VSA_HYD
PEOE_VSA_PPOS
SlogP_VSA0SlogP_VSA3SlogP_VSA7SMR_VSA2 SMR_VSA3weinerpath
205.37 15.68157 58.28241 20.92626 55.93134 4.410796 7.963937 910
121.3674 12.94953 25.38523 0 70.57274 0 5.243428 166
377.5179 30.39007 3.124314 113.1242 88.21592 3.124314 0 2599
170.2113 14.7085 83.66764 25.38523 52.92955 25.38523 13.67243 374
269.317 0 0 0 143.9022 0 14.5276 926
251.2594 0 54.39587 39.36584 88.21592 18.01075 18.87962 711
119.2191 0 32.89719 0 0 13.23239 0 124
144.3259 28.63111 131.5888 0 0 0 5.828527 368
219.4296 47.30711 76.29317 25.38523 70.57274 43.39598 22.72204 1551
380.0076 23.38411 76.29317 78.73167 158.7887 23.97228 20.10484 3813
171.558 12.94953 3.001792 0 105.8591 3.001792 2.756748 284
401.6616 15.68157 10.99989 55.31873 216.0065 9.121018 15.59655 4090
223.785 12.94953 87.29305 39.36584 70.57274 18.01075 18.87962 890
263.0265 0 29.01064 18.43958 158.7887 18.01075 18.08323 728
224.5091 14.7085 25.38523 20.92626 88.21592 0 22.02896 959
585.7506 61.04254 126.9261 18.43958 0 13.23239 76.76614 9356
465.0732 14.29021 58.38489 41.85252 197.8732 1.550734 23.73046 4854
183.3347 33.24904 0 18.43958 123.0735 3.055105 5.942323 643
432.5165 38.8486 18.01075 36.87916 73.75832 35.65393 34.54329 5733
238.3099 8.458519 43.39598 18.43958 77.98191 18.01075 15.10305 741
232.3361 0 18.01075 0 70.57274 18.01075 10.66815 463
304.6725 41.58064 3.124314 110.6375 52.0719 3.124314 0 2514
144.379 30.39007 3.124314 0 16.78553 3.124314 2.756748 258
193.6436 17.44054 36.0215 0 141.1455 3.124314 6.37115 521
344.7765 14.7085 65.39575 57.80542 203.5092 34.79628 22.19893 3062
188.2156 102.1651 50.90794 63.54505 55.1928 43.39598 17.72024 2349
203.7973 47.30711 50.90794 42.61879 88.21592 43.39598 19.43896 1383
324.6177 36.76698 0 159.4356 158.7887 25.38523 13.85373 2068
143.7925 48.53851 68.7812 71.86127 70.57274 68.94576 18.67705 880
338.7742 0 3.124314 73.75832 92.5042 3.124314 3.500607 1209
161.8383 24.1777 47.69643 0 35.28637 19.50647 3.500607 460
291.3487 0 3.124314 36.87916 140.7166 3.124314 3.500607 718
310.4965 0 3.124314 36.87916 123.5023 6.225782 3.500607 896
200.5518 40.47209 36.0215 82.90542 16.78553 52.80703 21.68642 664
211.835 23.16702 6.248628 62.26438 34.85754 40.75487 10.35312 1234
382.59 12.94953 72.90772 76.245 105.8591 27.13177 27.62366 3560
308.3304 0 0 66.10068 123.5023 9.121018 29.34405 1298
318.4008 0 3.124314 36.87916 123.5023 3.124314 9.871757 995
166.6054 39.94859 0 69.37459 123.5023 50.93501 9.871757 959
162.9274 15.68157 36.0215 36.87916 52.92955 36.0215 7.001213 301
299.039 0 0 73.75832 123.5023 0 6.686182 1082
77.62403 28.63111 18.01075 18.43958 31.67197 49.68272 0 59
355.769 0 61.90783 36.87916 110.9438 27.13177 25.88084 2633
28.62775 41.70756 53.52227 20.92626 0 20.62508 3.981969 40
266.2081 0 21.13507 36.87916 141.1455 21.13507 6.37115 759
224.636 30.51699 76.15568 20.92626 52.92955 13.23239 9.654224 1670
212.2853 33.24904 3.124314 18.43958 141.1455 3.124314 9.871757 726
229.5285 14.7085 0 25.38523 123.5023 25.38523 10.18679 728
283.0173 47.30711 18.01075 25.38523 58.87188 43.39598 25.94667 2402
155.1106 14.7085 25.38523 25.38523 112.2303 43.62726 8.429003 597
454.4305 67.29252 152.3114 20.92626 17.64319 17.64319 99.92023 14940
360.6625 0 25.38523 0 17.64319 26.46478 9.654224 2022
381.2611 31.36315 114.0382 231.2217 4.288274 12.49726 0 3652
327.6686 34.88108 24.01433 73.75832 123.5023 24.01433 7.482575 3231
355.542 12.94953 0 134.0504 176.4318 4.410796 6.37115 1843
285.5345 0 10.99989 18.43958 141.1455 0 19.21095 882
292.4131 45.22549 170.8232 20.92626 52.92955 0 66.75816 4392
259.0695 29.86657 109.0529 50.77045 58.17298 59.59205 37.66174 2336
241.4255 42.36653 18.01075 69.21003 88.21592 68.7812 15.13148 1634
159.717 0 43.39598 0 88.21592 18.01075 13.63619 202
535.5192 61.04254 126.9261 0 0 17.64319 72.78416 8842
249.97 0 50.77045 17.03057 52.92955 8.821592 33.05595 941
96.11646 25.89906 18.01075 0 0 18.01075 0 108
302.5626 89.35099 120.1552 64.83663 70.57274 8.821592 89.58091 5464
227.6556 45.09857 32.89719 41.85252 37.85933 4.410796 0 1328
215.6914 49.14061 129.983 17.23356 15.81601 0 2.756748 1046
289.487 29.417 18.01075 20.92626 52.92955 18.01075 26.48223 1300
232.7269 75.15749 58.02128 78.73167 52.92955 51.54054 17.6544 2232
176.6979 49.58104 25.38523 0 120.0717 18.24204 3.185575 1000
209.2099 27.65803 0 20.92626 72.47183 9.121018 8.69907 956
230.0956 14.7085 36.38511 28.5708 176.4318 28.5708 28.47258 1304
269.3439 9.045502 29.01064 18.43958 158.7887 25.77027 18.08323 1148
311.6131 33.24904 3.124314 92.19789 123.5023 12.24533 9.871757 1747
187.2983 14.7085 0 25.38523 147.5166 34.50625 7.596371 652
286.2046 9.045502 32.89719 60.2921 70.57274 7.759516 6.37115 1216
206.5505 18.8931 31.29143 25.38523 90.47916 26.93596 12.135 903
243.259 0 47.385 18.43958 70.57274 0 29.79531 766
80.2468 99.29754 83.66764 41.85252 16.78553 0 9.225397 632
245.1773 14.7085 10.99989 46.31149 52.92955 25.38523 11.61458 705
328.2314 27.23974 52.4265 18.43958 105.0015 53.97723 12.68104 3430
372.6775 27.23974 63.42639 18.43958 123.5023 53.97723 19.09715 3998
264.6206 8.458519 32.99966 0 35.28637 4.410796 27.65989 1137
174.8135 28.63111 65.79437 0 52.92955 0 10.18679 384
306.5986 0 25.38523 55.31873 141.1455 9.121018 9.871757 2016
161.8383 24.1777 47.69643 18.01075 35.28637 19.50647 3.500607 460
231.8676 0 21.99978 18.43958 35.28637 4.410796 27.30862 824
211.0361 30.51699 76.15568 20.92626 17.64319 13.23239 9.654224 1425
333.1093 22.05847 25.38523 154.9767 158.7887 0 13.85373 1831
189.6689 14.7085 0 25.38523 70.57274 29.79602 10.78195 404
418.4043 28.63111 0 73.75832 234.0172 0 9.556725 5324
300.1075 0 3.124314 36.87916 141.1455 3.124314 6.37115 882
233.585 27.65803 10.99989 25.38523 163.0769 25.38523 11.61458 1155
105.3265 12.94953 50.6629 0 69.71508 17.88823 3.185575 121
551.8931 68.13012 20.37283 115.6108 227.6461 9.372942 25.88084 12096
445.1004 14.05808 14.1242 115.6108 174.7165 3.124314 21.89887 4692
202.5445 14.7085 0 25.38523 158.7887 25.38523 13.96752 724
195.7372 15.68157 65.79437 0 58.87188 0 7.001213 417
219.7439 62.05516 10.99989 20.92626 109.7186 25.23813 11.18575 1655
147.5024 14.7085 83.66764 25.38523 52.92955 25.38523 17.6544 321
237.0744 12.94953 0 55.31873 52.92955 0 6.37115 556
254.5458 38.32509 119.5517 18.43958 0 22.42155 45.14099 1843
297.4845 42.36653 50.90794 87.64961 88.21592 68.7812 15.13148 2362
114.8429 14.7085 32.89719 25.38523 0 29.79602 3.981969 96
438.1692 12.94953 25.38523 55.31873 247.0046 0 13.05733 3458
225.3768 27.65803 50.90794 43.82481 88.21592 43.39598 21.38884 1272
306.4858 19.19951 0 60.99099 105.4303 3.185575 18.99966 1772
210.246 25.89906 25.38523 0 123.5023 0 19.41219 819
345.5267 12.94953 3.124314 36.87916 158.7887 3.124314 14.65012 1692
334.0795 33.24904 25.38523 0 153.0301 16.66301 11.34202 2665
298.5371 29.417 25.38523 0 52.92955 22.05398 22.59152 2246
135.0685 14.7085 32.89719 25.38523 88.21592 25.38523 7.167543 212
157.2098 51.70881 165.0755 0 58.07548 56.64363 6.37115 2174
0 77.95103 152.3114 41.85252 0 0 25.8746 206
254.9436 0 18.01075 18.43958 141.1455 18.01075 17.1531 810
194.0837 34.88108 0 0 145.4338 16.78553 6.37115 1138
237.5936 18.091 43.39598 18.43958 75.28984 33.52978 19.57852 1491
335.8929 0 0 0 176.4318 0 10.35312 1044
294.7213 58.0481 86.92944 50.77045 91.64654 71.90552 9.924292 3832
170.2113 14.7085 83.66764 25.38523 52.92955 25.38523 13.67243 374
193.5425 14.7085 18.01075 18.43958 88.21592 18.01075 11.57834 498
226.8445 30.51699 76.15568 20.92626 52.92955 17.64319 9.654224 1553
263.7987 35.00801 43.39598 39.36584 95.68977 22.42155 14.33509 1586
276.5011 12.94953 61.90783 73.75832 35.28637 18.01075 11.92961 902
263.7594 0 54.39587 60.2921 70.57274 18.01075 18.87962 906
39.11906 85.03861 25.38523 71.86127 17.21436 50.93501 2.32792 193
259.4958 0 0 0 143.4734 9.121018 14.95642 1035
317.7595 21.40805 86.79195 50.77045 35.28637 62.71636 32.45455 2672
250.2727 0 3.124314 55.31873 123.0735 3.124314 13.53869 687
279.5974 44.11695 137.5624 152.49 70.57274 36.0215 23.22916 2996
224.8592 12.94953 18.01075 115.6108 70.57274 18.01075 6.686182 724
201.3176 8.458519 61.77034 18.43958 70.57274 4.410796 33.77728 712
247.877 0 105.1663 39.36584 52.92955 18.01075 31.02053 1168
243.6016 0 87.15556 36.87916 35.28637 4.410796 33.77728 1356
239.1846 0 61.77034 36.87916 52.92955 0 27.30862 1047
227.7931 0 61.77034 36.87916 35.28637 4.410796 27.30862 1189
190.7775 14.7085 10.99989 25.38523 111.005 25.38523 12.8398 530
458.1903 25.89906 86.79195 54.11272 141.1455 46.39383 26.04717 5398
97.67458 82.31512 94.16643 54.98741 17.21436 18.01075 62.69249 782
383.2696 36.11655 18.01075 90.30084 141.1455 68.94576 25.85217 4046
225.3116 36.11655 18.01075 50.93501 70.57274 68.94576 21.53887 1300
301.0455 36.11655 18.01075 92.78752 70.57274 68.94576 25.94967 2290
148.3122 39.94859 0 69.37459 141.1455 50.93501 6.37115 857
241.1201 36.11655 18.01075 71.86127 70.57274 68.94576 19.48102 1491
71.04814 72.09763 18.01075 69.37459 35.28637 68.94576 5.448821 580
254.9436 0 18.01075 21.62515 158.7887 21.19633 12.7423 759
288.65 0 0 73.75832 88.21592 0 4.543976 958
242.9227 0 0 0 126.5041 4.410796 5.942323 876
222.844 27.65803 0 25.38523 191.0086 25.38523 5.019993 1063
263.7594 0 65.39575 60.2921 88.21592 18.01075 20.93747 834
313.8344 36.76698 25.38523 110.3061 88.21592 4.410796 37.24672 1833
229.6591 0 47.385 18.43958 35.28637 0 27.30862 907
230.1475 28.30846 51.01041 80.78953 123.5023 31.54256 23.32665 1445
278.5294 0 0 54.11272 74.86101 21.19633 14.76392 945
366.2536 0 28.50954 150.0033 123.5023 6.225782 3.500607 2000
200.7668 0 65.79437 0 123.5023 0 0 485
261.791 0 0 18.43958 158.3598 0 10.35312 614
137.8331 43.3396 36.0215 0 88.21592 36.0215 3.185575 458
181.3441 25.89906 35.77646 0 176.4318 35.77646 6.37115 605
217.2331 0 54.39587 39.36584 92.5042 34.79628 15.69405 687
222.7707 17.13413 0 25.38523 145.9601 26.93596 5.942323 1116
181.1954 0 50.90794 18.43958 0 18.01075 8.097117 318
292.5655 37.08963 58.02128 73.75832 95.19627 3.124314 15.93568 2195
211.0361 30.51699 76.15568 20.92626 52.92955 13.23239 9.654224 1425
211.0361 30.51699 50.77045 20.92626 52.92955 13.23239 3.185575 1425
270.826 0 25.38523 55.31873 88.21592 4.410796 3.185575 903
292.2033 0 3.124314 18.43958 141.1455 6.225782 3.981969 744
311.5605 0 54.39587 57.80542 158.7887 18.01075 18.08323 1786
343.2429 14.7085 0 18.43958 176.4318 4.410796 6.37115 1364
227.3681 0 43.39598 0 128.6482 18.01075 17.61816 598
133.7672 12.94953 36.0215 0 17.64319 36.0215 2.756748 158
320.3109 22.05847 25.38523 154.9767 141.1455 3.101468 3.185575 1956
275.7752 0 36.38511 36.87916 110.1474 8.821592 18.87962 1286
275.7752 0 36.38511 36.87916 110.1474 8.821592 18.87962 1286
199.7186 12.94953 29.01064 39.36584 35.28637 18.01075 19.21095 735
292.4435 0 40.01053 78.73167 158.7887 18.01075 26.60973 1166
384.8435 27.65803 32.13495 83.19064 123.5023 50.93109 18.78212 3368
619.7355 45.68361 123.1771 55.31873 90.27377 58.07548 57.80282 15031
153.1638 15.29548 43.89708 0 55.81948 9.81737 5.243428 369
312.4628 12.94953 0 73.75832 60.33873 9.121018 13.10987 2793
556.2336 49.58958 79.41748 0 224.8494 58.44305 34.24122 10769
261.4154 19.19951 10.99989 18.43958 70.57274 0 12.41097 654
232.3826 12.94953 36.0215 36.87916 52.92955 36.0215 9.924292 857
274.5103 27.87512 32.13495 39.36584 140.7166 21.13507 11.20496 1883
326.4119 56.19862 52.28901 25.38523 94.15824 36.02481 23.29042 3228
101.0349 14.7085 25.38523 25.38523 70.57274 25.38523 8.429003 114
481.9102 51.79812 112.3147 36.87916 198.7921 62.85384 24.35688 9512
209.8091 14.7085 25.38523 20.92626 88.21592 0 34.96626 1081
232.5834 0 0 35.47015 88.21592 0 24.19812 337
259.913 0 18.01075 0 123.5023 18.01075 24.9507 770
376.0803 17.13413 10.99989 94.68457 52.92955 1.550734 13.9425 3086
245.2979 23.16702 57.15657 62.26438 17.21436 67.88664 18.31706 1781
309.8144 18.8931 25.38523 25.38523 193.6462 26.93596 8.429003 2428
118.7133 49.16907 0 35.67314 0 0 0 158
168.7262 0 32.89719 0 75.28984 0 5.942323 326
628.4388 37.22509 76.15568 18.43958 52.92955 22.05398 55.63366 12629
308.8585 17.44054 72.40662 39.36584 70.57274 36.0215 15.69405 2175
396.194 0 10.99989 42.55141 250.1902 3.185575 14.80015 2141
210.6683 0 94.16643 18.43958 52.92955 18.01075 20.14108 468
453.178 0 50.77045 55.31873 247.0046 4.410796 19.21095 4424
226.8445 0 25.38523 0 17.64319 13.23239 9.654224 802
272.6695 21.40805 109.0529 50.77045 52.92955 59.59205 32.45455 2350
85.68903 55.18059 3.124314 0 16.78553 19.90984 2.756748 211
320.427 14.7085 0 83.88953 84.56158 32.9816 9.087953 1596
321.7738 18.8931 4.642875 43.82481 123.5023 31.57884 3.500607 2021
247.8979 26.94624 57.52018 118.0975 0 21.13507 11.28325 1063
233.7082 14.29021 34.41575 18.43958 70.57274 35.96648 3.185575 685
329.9774 17.44054 3.124314 110.6375 140.7166 3.124314 3.500607 2003
287.6102 0 21.01254 0 140.7166 21.01254 15.70028 1035
251.1685 15.68157 98.79404 0 52.50073 0 22.10144 946
315.9161 0 3.124314 36.87916 141.1455 7.53511 6.37115 979
201.3727 69.88909 65.79437 41.85252 16.78553 4.410796 6.738716 1440
358.8886 38.8486 0 25.38523 153.0301 46.45903 7.167543 3122
278.9089 0 36.38511 18.43958 70.57274 0 12.8398 792
496.7272 0 43.99955 84.54026 105.8591 4.410796 43.94661 3698
235.27 14.7085 10.99989 25.38523 164.0321 25.38523 19.21095 1092
275.2277 12.94953 3.124314 68.85743 105.4303 5.881062 22.9729 1169
110.1191 87.90613 43.39598 38.14062 46.86471 82.08981 19.67601 701
290.7675 36.30296 3.124314 92.19789 109.1779 3.124314 9.871757 2344
352.0241 12.94953 0 36.87916 94.15824 0 11.45582 1809
115.027 24.48411 31.29143 0 77.98191 0 2.756748 293
Name X..CAS SMILES value Predicted
Olsalazine15722-48-2
Oc1ccc(N=Nc2cc(C(O)=O)c(O)cc2)cc1C(O)=O
-7.154902 -6.210486
Bretylium 59-41-6
Brc1ccccc1C[N+](CC)(C)C
-5.958607 -4.482292
Hydrochlorothiazide
Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N
58-93-5 -6.18457 -5.244119
Fc1ccc(cc1)-c1c2c(n(C(C)C)c1\C=C\C(O)CC(O)CC(O)=O)cccc2
Fluvastatin93957-54-1 -4.595166 -5.569177
Promethazine60-87-7
-3.775545 -4.731315
FC1=CN([C@@H]2O[C@H](CO)[C@@H](O)C2)C(=O)NC1=O
Floxuridine 50-91-9 -6.161151 -5.195445
OC1(CCC2C3C(C4C(=CC(=O)CC4)CC3)C=CC12CC)C#C
Norgestrel 6533-00-2 -5.391474 -4.453112
Tegaserod
O(C)c1cc2c([nH]cc2\C=N\NC(NCCCCC)=N)cc1
189188-57-6 -4.958607 -6.071888
The structures of 8 outlier in the Caco-2 test dataset for Boosting model
Compound X.CAS Smiles Values Predicted
-6.154902 -5.0888
Cycloserine 68-41-7
O1NC(=O)C(N)C1
-6.154902 -5.188385
Lincomycin 154-21-2 -7 -6.035235
53179-11-6 -6.744728 -5.099079
Paroxetine61869-08-7
Fc1ccc(cc1)C1CCNCC1COc1cc2OCOc2cc1
-6 -4.665048
c1c(N2C[C@H](N[C@H](C2)C)C)c(F)c2N(C=C(C(O)=O)C(=O)c2c1N)C1CC1
Sparfloxacin
CHEMBL850 -4.23 -5.224506
The structures of 6 outlier in the MDCK test dataset for Boosting model

Ci5b00642 Si 001

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NO name smi Dataset logPapp Pred-MLR Pred-PLS Pred-SVM

NO name smi Te logPapp Pred-MLR Pred-PLS Pred-SVM

ll permeability using MolS

-4.69897 134.95 0.860832 0.455154 275 1 1.216698 0 1

0 0.671309 -2.371706 4 0 0 0.063519 169.4764 0 63.23398

0 0 0 0.063948 268.8183 12.94953 18.01075 18.43958 105.8591 22.42155

-7.29 373.56842 0.5182079 0.0332487 980.75 9 1.7267505 0 8 0 0.3840078 -2.301268

8 0 4 0.068473 126.46796 26.798204 0 35.484978 0 0 0.2605261 276.77563 144.19527

173.85887 36.879158 92.504196 124.85004 19.113449 8810

zontal line represents the warning leverage value

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