Datasets:
JuIm
/
QMugs_Summary

Dataset card Data Studio Files
xet
Community
1
chembl_id
stringlengths
7
13
conf_id
stringclasses
3 values
smiles
stringlengths
7
822
mw
float64
43
1.65k
atoms
int64
4
228
heavy_atoms
int64
3
100
heteroatoms
int64
0
60
rotatable_bonds
int64
0
74
stereocenters
int64
0
43
rings
int64
0
21
hbond_acceptors
int64
0
51
hbond_donors
int64
0
34
significant_negative_wavenumbers
bool
2 classes
nonunique_smiles
bool
2 classes
GFN2_TOTAL_ENERGY
float64
-354.31
-8.76
GFN2_ATOMIC_ENERGY
float64
-314.98
-7.94
GFN2_FORMATION_ENERGY
float64
-47.71
-0.55
GFN2_TOTAL_ENTHALPY
float64
-352.97
-8.74
GFN2_TOTAL_FREE_ENERGY
float64
-353.2
-8.77
GFN2_DIPOLE_X
float64
-38.2
29.6
GFN2_DIPOLE_Y
float64
-27.91
24.9
GFN2_DIPOLE_Z
float64
-31.8
30
GFN2_DIPOLE_TOT
float64
0
42
GFN2_QUADRUPOLE_XX
float64
-487.01
422
GFN2_QUADRUPOLE_XY
float64
-220.74
279
GFN2_QUADRUPOLE_YY
float64
-245.39
247
GFN2_QUADRUPOLE_XZ
float64
-243.77
254
GFN2_QUADRUPOLE_yz
float64
-199.92
258
GFN2_QUADRUPOLE_ZZ
float64
-223.47
240
GFN2_ROT_CONSTANT_A
float64
0
1.19M
GFN2_ROT_CONSTANT_B
float64
0
0.42
GFN2_ROT_CONSTANT_C
float64
0
0.41
GFN2_ENTHALPY_VIB
float64
304
72.4k
GFN2_ENTHALPY_ROT
float64
593
889
GFN2_ENTHALPY_TRANSL
float64
1.48k
1.48k
GFN2_ENTHALPY_TOT
float64
2.67k
74.8k
GFN2_HEAT_CAPACITY_VIB
float64
2.96
426
GFN2_HEAT_CAPACITY_ROT
float64
1.99
2.98
GFN2_HEAT_CAPACITY_TRANSL
float64
4.97
4.97
GFN2_HEAT_CAPACITY_TOT
float64
10.9
434
GFN2_ENTROPY_VIB
float64
1.4
485
GFN2_ENTROPY_ROT
float64
12.1
47.2
GFN2_ENTROPY_TRANSL
float64
37.2
48.1
GFN2_ENTROPY_TOT
float64
53.1
577
GFN2_HOMO_ENERGY
float64
-0.48
-0.29
GFN2_LUMO_ENERGY
float64
-0.4
0.06
GFN2_HOMO_LUMO_GAP
float64
0
0.45
GFN2_FERMI_LEVEL
float64
-0.44
-0.15
GFN2_DISPERSION_COEFFICIENT_MOLECULAR
float64
237
433k
GFN2_POLARIZABILITY_MOLECULAR
float64
22.8
1.01k
DFT_TOTAL_ENERGY
float64
-24,064.27
-151.01
DFT_ATOMIC_ENERGY
float64
-24,042.33
-149.86
DFT_FORMATION_ENERGY
float64
-36.56
-0.47
DFT_DIPOLE_X
float64
-37.03
31.8
DFT_DIPOLE_Y
float64
-26.05
23.7
DFT_DIPOLE_Z
float64
-33.66
28.7
DFT_DIPOLE_TOT
float64
0
40.8
DFT_ROT_CONSTANT_A
float64
0
10.8
DFT_ROT_CONSTANT_B
float64
0
0.37
DFT_ROT_CONSTANT_C
float64
0
0.34
DFT_XC_ENERGY
float64
-874.93
-14.39
DFT_NUCLEAR_REPULSION_ENERGY
float64
59
31.2k
DFT_ONE_ELECTRON_ENERGY
float64
-84,691.27
-345.4
DFT_TWO_ELECTRON_ENERGY
float64
133
35.8k
DFT_HOMO_ENERGY
float64
-0.42
-0.17
DFT_LUMO_ENERGY
float64
-0.13
0.14
DFT_HOMO_LUMO_GAP
float64
0.06
0.52
CHEMBL9981
conf_01
[H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])c1c([H])c(C(=O)c2c([H])c([H])c([H])c([H])c2[H])c([H])c([H])c1OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
368.162374
51
27
5
7
1
2
5
1
false
false
-79.709646
-67.734141
-11.975505
-79.27476
-79.359488
-2.351
5.147
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6.958
16.72
15.168
-9.323
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9.047
-7.397
0.012653
0.003418
0.00313
15,441.529
888.752
1,481.254
17,811.535
96.546
2.981
4.968
104.495
99.008
35.732
43.585
178.325
-0.38879
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0.101143
-0.338219
28,455.621542
260.756154
-1,227.698012
-1,218.501412
-9.1966
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4.38323
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5.799013
0.012279
0.003356
0.003083
-118.044548
2,511.023502
-6,662.215594
3,041.582441
-0.327465
-0.000717
0.326747
CHEMBL9981
conf_02
[H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])c1c([H])c(C(=O)c2c([H])c([H])c([H])c([H])c2[H])c([H])c([H])c1OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
368.162374
51
27
5
7
1
2
5
1
false
false
-79.698431
-67.734141
-11.96429
-79.263898
-79.349342
2.196
-3.838
5.02
6.69
1.128
0.821
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3.835
1.255
8.676
0.010127
0.003163
0.002676
15,607.992
888.752
1,481.254
17,977.998
96.92
2.981
4.968
104.869
100.061
36.186
43.585
179.833
-0.393851
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0.101341
-0.343181
28,447.651706
260.744025
-1,227.688284
-1,218.501412
-9.186872
1.784933
-3.661465
4.023538
5.725484
0.010026
0.00314
0.002662
-118.040047
2,427.913983
-6,495.376556
2,957.856407
-0.329726
-0.005911
0.323815
CHEMBL99810
conf_00
[H]ON([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)c1c([H])c([H])c([H])c([H])c1[H]
263.152144
40
19
4
10
0
1
3
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false
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76.494
73.672
34.696
42.585
150.953
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15,371.491542
189.509251
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-83.82083
1,365.32583
-3,883.642902
1,738.430178
-0.319983
0.00993
0.329913
CHEMBL99810
conf_01
[H]ON([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)c1c([H])c([H])c([H])c([H])c1[H]
263.152144
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19
4
10
0
1
3
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false
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-8.828191
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3.09
7.735
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1,361.269086
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1,734.712038
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0.009632
0.324462
CHEMBL99810
conf_02
[H]ON([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)c1c([H])c([H])c([H])c([H])c1[H]
263.152144
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19
4
10
0
1
3
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false
false
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1.638102
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0.003129
-83.819824
1,322.274668
-3,798.080416
1,695.910834
-0.315698
0.008324
0.324022
CHEMBL99813
conf_00
[H]O[C@@]([H])(C([H])([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])(OC([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
820.535015
131
59
12
30
5
4
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4
false
false
-181.750523
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37,400.66
888.752
1,481.254
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9,854.737169
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11,001.102087
-0.302616
0.046304
0.34892
CHEMBL99813
conf_01
[H]O[C@@]([H])(C([H])([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])(OC([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
820.535015
131
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false
false
-181.742734
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37,563.037
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CHEMBL99813
conf_02
[H]O[C@@]([H])(C([H])([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])(OC([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
820.535015
131
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5
4
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false
false
-181.718625
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CHEMBL99820
conf_01
[H]Oc1nc2nc3c([H])c([H])c([H])c(C([H])([H])[H])c3c([H])c2n1C([H])([H])[H]
213.090212
27
16
4
3
0
3
4
1
false
false
-44.192402
-37.432946
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1.647
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0.348
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-0.282651
0.012669
0.29532
CHEMBL99820
conf_02
[H]Oc1nc2nc3c([H])c([H])c([H])c(C([H])([H])[H])c3c([H])c2n1C([H])([H])[H]
213.090212
27
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-8.673
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-0.28269
0.012699
0.29539
CHEMBL99820
conf_00
[H]Oc1nc2nc3c([H])c([H])c([H])c(C([H])([H])[H])c3c([H])c2n1C([H])([H])[H]
213.090212
27
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3
0
3
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1
false
false
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-6.759467
-43.971144
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-8.692
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0.011731
0.009254
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-0.267824
0.087271
-0.31146
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-702.674643
-697.648544
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-4.541162
0.397443
5.033737
0.03839
0.01155
0.008939
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-3,020.830214
1,343.869245
-0.28269
0.012684
0.295374
CHEMBL99823
conf_00
[H]OC1(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])N(c2nc(N([H])c3c([H])c([H])c(Cl)c([H])c3[H])c3nc(C([H])(C([H])([H])[H])C([H])([H])[H])nc-3n2[H])C([H])([H])C1([H])[H]
462.193487
60
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0
5
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3
false
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-93.546136
-79.341521
-14.204615
-93.037497
-93.127368
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-1.281
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7.132
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-10.624
-26.89
2.855
0.131
4.345
0.003892
0.002523
0.001598
17,155.392
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1,481.254
19,525.398
111.918
2.981
4.968
119.867
107.011
37.873
44.266
189.15
-0.351249
-0.259093
0.092156
-0.305171
44,492.45607
327.682171
-1,831.339253
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-155.553151
3,402.025963
-9,261.693873
4,183.933713
-0.262295
0.017797
0.280092
CHEMBL99823
conf_02
[H]OC1(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])N(c2nc(N([H])c3c([H])c([H])c(Cl)c([H])c3[H])c3nc(C([H])(C([H])([H])[H])C([H])([H])[H])nc-3n2[H])C([H])([H])C1([H])[H]
462.193487
60
33
8
8
0
5
6
3
false
false
-93.549863
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-8.002
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19,467.916
111.743
2.981
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119.692
106.698
37.76
44.266
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0.09237
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327.718122
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0.0036
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0.001745
-155.554461
3,421.826457
-9,301.350078
4,203.785244
-0.26253
0.016896
0.279426
CHEMBL99823
conf_01
[H]OC1(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C([H])([H])N(c2nc(N([H])c3c([H])c([H])c(Cl)c([H])c3[H])c3nc(C([H])(C([H])([H])[H])C([H])([H])[H])nc-3n2[H])C([H])([H])C1([H])[H]
462.193487
60
33
8
8
0
5
6
3
false
false
-93.549031
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8.878
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17,087.707
888.752
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19,457.714
111.645
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119.594
108.459
37.841
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190.566
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44,516.170877
327.837383
-1,831.340227
-1,820.619621
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1.894496
-1.290385
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0.005687
0.001767
0.001556
-155.559499
3,377.461752
-9,212.888179
4,159.696201
-0.265071
0.019646
0.284717
CHEMBL99826
conf_02
[H]OC(=O)[C@]1([H])N(C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(/C([H])=C([H])/C(=C(\[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[H])N([H])C(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)O[H])C1([H])[H]
514.267902
75
37
9
17
6
2
7
3
false
false
-113.696136
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3.406
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23,591.854
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25,961.861
141.716
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149.665
154.645
37.728
44.581
236.953
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0.113855
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55,024.432917
356.396856
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0.003442
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0.001955
-165.450613
4,368.69001
-11,041.819145
5,114.42911
-0.294586
0.034983
0.329569
CHEMBL99826
conf_00
[H]OC(=O)[C@]1([H])N(C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(/C([H])=C([H])/C(=C(\[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[H])N([H])C(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)O[H])C1([H])[H]
514.267902
75
37
9
17
6
2
7
3
false
false
-113.695777
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0.686
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7.476
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25.131
0.004128
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23,531.28
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25,901.286
141.696
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149.645
155.295
38.067
44.581
237.943
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0.004117
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0.001589
-165.449655
4,275.370153
-10,855.094308
5,021.024849
-0.298295
0.017094
0.315389
CHEMBL99826
conf_01
[H]OC(=O)[C@]1([H])N(C(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])(/C([H])=C([H])/C(=C(\[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])[H])N([H])C(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C(=O)O[H])C1([H])[H]
514.267902
75
37
9
17
6
2
7
3
false
false
-113.688712
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0.066
0.582
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-14.561
-15.228
29.821
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0.007069
0.001727
0.001572
23,171.919
888.752
1,481.254
25,541.926
141.219
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149.168
150.839
37.673
44.581
233.093
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0.114353
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54,935.049918
356.075258
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0.001549
-165.451064
4,352.498189
-11,010.510613
5,099.328102
-0.289274
0.033524
0.322797
CHEMBL99828
conf_00
[H]c1c([H])c(-c2sc(C([H])([H])[H])c([H])c2-c2c([H])c([H])c(S(=O)(=O)C([H])([H])[H])c([H])c2[H])c([H])c([H])c1F
346.04975
38
23
5
5
0
3
3
0
false
false
-65.51973
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-8.890687
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-7.226
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-11.338
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0.009375
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12,208.237
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35.748
43.402
156.048
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0.102848
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23,228.785328
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-1,740.306006
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-2.568436
6.668428
0.009084
0.004464
0.003153
-128.018831
2,118.491438
-6,595.715755
2,864.9648
-0.289933
-0.00194
0.287993
CHEMBL99828
conf_01
[H]c1c([H])c(-c2sc(C([H])([H])[H])c([H])c2-c2c([H])c([H])c(S(=O)(=O)C([H])([H])[H])c([H])c2[H])c([H])c([H])c1F
346.04975
38
23
5
5
0
3
3
0
false
false
-65.519737
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-8.890693
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-1.123
-2.862
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35.731
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-0.385735
-0.28312
0.102615
-0.334428
23,228.21678
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-6.890729
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0.0032
-128.018808
2,121.446459
-6,601.417824
2,867.712285
-0.290862
-0.003197
0.287665
CHEMBL99828
conf_02
[H]c1c([H])c(-c2sc(C([H])([H])[H])c([H])c2-c2c([H])c([H])c(S(=O)(=O)C([H])([H])[H])c([H])c2[H])c([H])c([H])c1F
346.04975
38
23
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5
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3
3
0
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false
-65.519761
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-8.890717
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-1.202
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-23.785
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10.336
16.316
2.038
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12,170.056
888.752
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-0.386129
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-0.334391
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-1,740.305919
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-6.891049
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-0.298363
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0.003221
-128.017559
2,123.558904
-6,605.63587
2,869.8164
-0.291564
-0.002499
0.289065
CHEMBL99829
conf_00
[H]O[C@]1([H])[C@@]([H])(C([H])([H])N([H])[H])O[C@@]([H])(n2c([H])c(-c3c([H])c([H])c([H])c([H])c3[H])c3c(N([H])c4c([H])c([H])c([H])c([H])c4[H])nc([H])nc32)[C@]1([H])O[H]
417.18009
54
31
8
8
4
5
8
4
false
false
-87.835272
-74.627862
-13.20741
-87.385889
-87.46914
-3.007
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-0.816
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-16.146
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4.847
-14.171
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11.3
0.008198
0.00272
0.002148
15,158.355
888.752
1,481.254
17,528.361
100.082
2.981
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108.031
94.495
36.765
43.958
175.217
-0.369271
-0.262701
0.10657
-0.315986
35,925.546052
296.187916
-1,388.306352
-1,378.455743
-9.850609
-2.220063
3.326005
-0.610475
4.045203
0.008121
0.002722
0.002144
-133.781334
2,994.317249
-7,840.390185
3,591.592886
-0.277878
0.017646
0.295524
CHEMBL99829
conf_01
[H]O[C@]1([H])[C@@]([H])(C([H])([H])N([H])[H])O[C@@]([H])(n2c([H])c(-c3c([H])c([H])c([H])c([H])c3[H])c3c(N([H])c4c([H])c([H])c([H])c([H])c4[H])nc([H])nc32)[C@]1([H])O[H]
417.18009
54
31
8
8
4
5
8
4
false
false
-87.830314
-74.627862
-13.202453
-87.380181
-87.463528
0.867
2.491
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3.12
1.506
-14.151
-4.118
6.995
3.029
2.612
0.008496
0.002813
0.00229
15,229.688
888.752
1,481.254
17,599.695
100.531
2.981
4.968
108.48
94.829
36.632
43.958
175.418
-0.361364
-0.256131
0.105233
-0.308747
35,858.98287
295.910534
-1,388.291769
-1,378.455743
-9.836026
1.315662
2.759576
1.623945
3.461708
0.008296
0.002807
0.002282
-133.777461
3,018.449719
-7,888.913499
3,615.996099
-0.271922
0.022756
0.294678
CHEMBL99829
conf_02
[H]O[C@]1([H])[C@@]([H])(C([H])([H])N([H])[H])O[C@@]([H])(n2c([H])c(-c3c([H])c([H])c([H])c([H])c3[H])c3c(N([H])c4c([H])c([H])c([H])c([H])c4[H])nc([H])nc32)[C@]1([H])O[H]
417.18009
54
31
8
8
4
5
8
4
false
false
-87.832086
-74.627862
-13.204224
-87.38219
-87.466405
-1.311
0.709
-0.117
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-5.955
-14.397
4.685
-10.086
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1.27
0.007439
0.002899
0.002323
15,442.023
888.752
1,481.254
17,812.03
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2.981
4.968
109
96.567
36.72
43.958
177.244
-0.363304
-0.256581
0.106723
-0.309942
35,904.8599
296.11209
-1,388.297824
-1,378.455743
-9.842081
-1.114785
1.012095
0.21946
1.521593
0.007441
0.0029
0.002324
-133.780475
3,016.467843
-7,885.4515
3,614.512047
-0.273217
0.023079
0.296296
CHEMBL99830
conf_02
[H]/N=C(/N([H])C([H])([H])c1c([H])c([H])c(I)c([H])c1[H])N([H])C([H])([H])C([H])([H])C([H])([H])c1nc([H])n([H])c1[H]
383.060694
38
20
6
6
0
2
2
4
false
false
-57.58729
-48.99759
-8.5897
-57.263073
-57.333743
1.159
-1.095
-0.127
1.602
-34.507
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-10.004
-10.89
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10,713.681
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1,481.254
13,083.687
68.303
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69.027
36.007
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-0.356109
-0.242863
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-0.299486
20,238.924489
225.354797
-1,115.029036
-1,108.586775
-6.442261
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-0.332482
-1.443519
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0.002188
-96.147039
1,689.624954
-4,984.157172
2,275.68004
-0.291497
0.04634
0.337837
CHEMBL99830
conf_00
[H]/N=C(/N([H])C([H])([H])c1c([H])c([H])c(I)c([H])c1[H])N([H])C([H])([H])C([H])([H])C([H])([H])c1nc([H])n([H])c1[H]
383.060694
38
20
6
6
0
2
2
4
false
false
-57.585054
-48.99759
-8.587464
-57.260888
-57.33241
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-8.842
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-6.662
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36.2
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-0.359751
-0.239438
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-0.299594
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-1,115.02633
-1,108.586775
-6.439556
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-7.32148
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-96.139421
1,566.732604
-4,738.415001
2,152.821969
-0.295022
0.049309
0.344332
CHEMBL99830
conf_01
[H]/N=C(/N([H])C([H])([H])c1c([H])c([H])c(I)c([H])c1[H])N([H])C([H])([H])C([H])([H])C([H])([H])c1nc([H])n([H])c1[H]
383.060694
38
20
6
6
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false
-57.584482
-48.99759
-8.586892
-57.260517
-57.332278
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-3.515
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-0.356785
-0.241505
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-0.299145
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-1,115.026149
-1,108.586775
-6.439374
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-4.547316
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-96.14592
1,637.434433
-4,879.495946
2,223.208523
-0.287584
0.047205
0.33479
CHEMBL99832
conf_00
[H]c1nc(N([H])c2nc(OC([H])([H])[H])c([H])c([H])c2[H])sc1-c1c([H])c([H])c([H])c([H])c1[H]
283.077933
33
20
5
5
0
3
5
1
false
false
-54.832123
-46.746258
-8.085865
-54.567739
-54.632009
-2.62
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-5.922
-7.851
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-9.034
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9,389.808
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34.5
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135.269
-0.359654
-0.262879
0.096775
-0.311267
16,735.147804
206.876349
-1,216.091315
-1,210.019756
-6.071559
-2.291781
1.7512
1.160579
3.109004
0.031167
0.004026
0.003571
-98.465048
1,504.688726
-4,647.819767
2,025.523499
-0.262682
0.018904
0.281585
CHEMBL99832
conf_01
[H]c1nc(N([H])c2nc(OC([H])([H])[H])c([H])c([H])c2[H])sc1-c1c([H])c([H])c([H])c([H])c1[H]
283.077933
33
20
5
5
0
3
5
1
false
false
-54.846784
-46.746258
-8.100526
-54.582194
-54.64644
-0.188
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-0.15
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9,351.6
888.752
1,481.254
11,721.606
61.951
2.981
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69.9
58.046
34.367
42.803
135.216
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0.095274
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16,713.535945
206.709545
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0.087622
0.57285
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0.037253
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0.003605
-98.471164
1,511.047068
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2,030.959127
-0.267613
0.012001
0.279615
CHEMBL99832
conf_02
[H]c1nc(N([H])c2nc(OC([H])([H])[H])c([H])c([H])c2[H])sc1-c1c([H])c([H])c([H])c([H])c1[H]
283.077933
33
20
5
5
0
3
5
1
false
false
-54.850794
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-8.104536
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-1.423
0.396
0.224
1.494
5.552
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3.035
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0.023954
0.005816
0.004686
9,213.553
888.752
1,481.254
11,583.559
61.841
2.981
4.968
69.79
56.225
34.169
42.803
133.197
-0.35996
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0.097578
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16,727.989969
206.805997
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0.374563
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1.712172
0.023565
0.005797
0.004664
-98.486584
1,579.409386
-4,796.766179
2,099.750813
-0.262459
0.019133
0.281592
CHEMBL99833
conf_00
[H]O[C@](c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])[H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])N([C@@]([H])(C#N)c2c(C([H])([H])[H])nc([H])c([H])c2[H])C([H])([H])C1([H])[H]
378.205576
54
28
6
8
2
3
5
1
false
false
-80.187172
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14,767.224
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1,481.254
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2.981
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104.886
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0.004042
-119.665744
2,790.951052
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3,314.589723
-0.316936
0.021234
0.338169
CHEMBL99833
conf_01
[H]O[C@](c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])[H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])N([C@@]([H])(C#N)c2c(C([H])([H])[H])nc([H])c([H])c2[H])C([H])([H])C1([H])[H]
378.205576
54
28
6
8
2
3
5
1
false
false
-80.187177
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14,764.144
888.752
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17,134.15
96.939
2.981
4.968
104.888
91.77
35.36
43.666
170.795
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0.111761
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31,757.723228
274.709633
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0.00406
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2,793.344111
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3,316.986914
-0.316831
0.021152
0.337984
CHEMBL99833
conf_02
[H]O[C@](c1c([H])c([H])c([H])c([H])c1[H])(C([H])([H])[H])C([H])([H])C(=O)N1C([H])([H])C([H])([H])N([C@@]([H])(C#N)c2c(C([H])([H])[H])nc([H])c([H])c2[H])C([H])([H])C1([H])[H]
378.205576
54
28
6
8
2
3
5
1
false
false
-80.183333
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15,029.26
888.752
1,481.254
17,399.266
97.342
2.981
4.968
105.291
93.964
36.351
43.666
173.98
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0.118189
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31,746.530009
274.658348
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2.910078
4.713689
0.015579
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0.002126
-119.657267
2,524.752603
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3,048.639324
-0.318077
0.028499
0.346576
CHEMBL99834
conf_00
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])Oc1c(C([H])([H])[H])c([H])c(C([H])([H])[H])c([H])c1C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
364.224974
58
26
5
13
2
2
5
3
false
false
-81.664227
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4.799
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15,936.173
888.752
1,481.254
18,306.179
99.432
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36.26
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2,444.281216
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2,961.971446
-0.309478
0.053724
0.363201
CHEMBL99834
conf_01
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])Oc1c(C([H])([H])[H])c([H])c(C([H])([H])[H])c([H])c1C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
364.224974
58
26
5
13
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2
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3
false
false
-81.671405
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1.652
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15,428.921
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17,798.927
98.14
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2,516.320485
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3,035.119872
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0.066526
0.369037
CHEMBL99834
conf_02
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])Oc1c(C([H])([H])[H])c([H])c(C([H])([H])[H])c([H])c1C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
364.224974
58
26
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false
false
-81.670388
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15,851.643
888.752
1,481.254
18,221.649
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2.981
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-116.100956
2,498.221605
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3,016.440272
-0.302022
0.064789
0.366811
CHEMBL99835
conf_02
[H]c1nc([H])c(C([H])([H])OC(=O)N([H])C([H])([H])c2c([H])c([H])c(C(=O)N([H])c3c([H])c([H])c([H])c([H])c3N([H])C(=O)C([H])([H])[H])c([H])c2[H])c([H])c1[H]
418.164105
53
31
8
8
0
3
5
3
false
false
-88.474923
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16,423.353
888.752
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2.981
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37.569
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35,438.940345
295.282503
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-134.703659
2,717.309606
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3,323.969199
-0.285893
-0.001559
0.284335
CHEMBL99835
conf_00
[H]c1nc([H])c(C([H])([H])OC(=O)N([H])C([H])([H])c2c([H])c([H])c(C(=O)N([H])c3c([H])c([H])c([H])c([H])c3N([H])C(=O)C([H])([H])[H])c([H])c2[H])c([H])c1[H]
418.164105
53
31
8
8
0
3
5
3
false
false
-88.477014
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16,390.985
888.752
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18,760.991
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2.981
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35,430.843205
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0.001294
-134.705008
2,704.902607
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3,311.659253
-0.288648
0.002612
0.29126
CHEMBL99835
conf_01
[H]c1nc([H])c(C([H])([H])OC(=O)N([H])C([H])([H])c2c([H])c([H])c(C(=O)N([H])c3c([H])c([H])c([H])c([H])c3N([H])C(=O)C([H])([H])[H])c([H])c2[H])c([H])c1[H]
418.164105
53
31
8
8
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3
5
3
false
false
-88.4858
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8.04
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16,080.628
888.752
1,481.254
18,450.634
102.155
2.981
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36.399
43.965
183.489
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35,442.041622
295.281822
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0.943596
8.826877
0.008926
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-134.717472
3,054.809823
-7,990.65853
3,662.402879
-0.278354
0.020626
0.298981
CHEMBL99838
conf_00
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])Oc1c(C([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c(-c2c([H])c([H])c([H])c([H])c2[H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H]
454.271924
71
33
5
15
2
3
5
3
false
false
-99.70835
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14.428
0.004329
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19,162.111
888.752
1,481.254
21,532.117
123.658
2.981
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131.607
120.242
37.246
44.212
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47,320.696414
331.625555
-1,464.526933
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1.341687
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0.004278
0.002847
0.00234
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3,599.016482
-9,150.300023
4,230.51702
-0.298403
0.02772
0.326123
CHEMBL99838
conf_01
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])Oc1c(C([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c(-c2c([H])c([H])c([H])c([H])c2[H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H]
454.271924
71
33
5
15
2
3
5
3
false
false
-99.717614
-84.002678
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12.896
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19,411.605
888.752
1,481.254
21,781.611
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2.981
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131.786
123.182
37.497
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47,346.760413
331.705224
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6.330347
0.005506
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3,487.35601
-8,926.876276
4,118.726497
-0.303338
0.030588
0.333926
CHEMBL99838
conf_02
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])Oc1c(C([H])([H])C2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c(-c2c([H])c([H])c([H])c([H])c2[H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H]
454.271924
71
33
5
15
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5
3
false
false
-99.71638
-84.002678
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0.882
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19,555.578
888.752
1,481.254
21,925.584
124.063
2.981
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132.012
124.268
37.181
44.212
205.661
-0.382325
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47,373.82319
331.817719
-1,464.540263
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1.168536
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4.300426
5.717219
0.005827
0.002537
0.002133
-143.677162
3,568.108831
-9,089.75575
4,200.853349
-0.299449
0.034153
0.333602
CHEMBL99839
conf_00
[H]O[C@]1(c2c([H])c([H])c(-c3nc([H])c([H])c([H])n3)c([H])c2[H])C([H])([H])N2C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H]
281.152812
40
21
4
3
1
5
4
1
false
false
-58.940587
-49.54729
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1.469
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8,936.645
888.752
1,481.254
11,306.652
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2.981
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72.067
53.238
34.093
42.782
130.113
-0.35196
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17,819.085115
206.416662
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-890.658983
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0.304164
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1.420722
0.034835
0.004509
0.004267
-88.541275
1,638.307086
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2,023.894798
-0.285215
0.009644
0.294859
CHEMBL99839
conf_01
[H]O[C@]1(c2c([H])c([H])c(-c3nc([H])c([H])c([H])n3)c([H])c2[H])C([H])([H])N2C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H]
281.152812
40
21
4
3
1
5
4
1
false
false
-58.942279
-49.54729
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1.766
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1.831
10.706
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0.035114
0.004622
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8,950.245
888.752
1,481.254
11,320.252
64.136
2.981
4.968
72.085
53.327
34.09
42.782
130.199
-0.346455
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0.07203
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17,812.942407
206.388511
-897.794356
-890.658983
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2.539348
-0.568681
0.120295
2.605026
0.034729
0.004538
0.004285
-88.542235
1,639.379056
-4,473.618118
2,025.02099
-0.280301
0.005395
0.285696
CHEMBL99839
conf_02
[H]O[C@]1(c2c([H])c([H])c(-c3nc([H])c([H])c([H])n3)c([H])c2[H])C([H])([H])N2C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H]
281.152812
40
21
4
3
1
5
4
1
false
false
-58.940737
-49.54729
-9.393447
-58.594879
-58.65672
1.477
0.89
2.237
2.825
11.925
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0.762
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0.035165
0.004602
0.004332
8,937.933
888.752
1,481.254
11,307.94
64.08
2.981
4.968
72.029
53.275
34.098
42.782
130.155
-0.348439
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0.073954
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17,822.833077
206.445022
-897.791656
-890.658983
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2.338545
0.634038
2.039769
3.167247
0.034533
0.004516
0.004259
-88.541003
1,638.093724
-4,470.875443
2,023.565227
-0.283014
0.005694
0.288709
CHEMBL9984
conf_00
[H]c1c([H])c(C(=O)c2c([H])c([H])c(OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c2OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c1OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
482.230453
69
35
7
5
0
2
7
0
false
false
-105.835102
-89.963961
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0.633
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3.732
28.046
17.186
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1.858
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0.007217
0.001721
0.001636
22,380.702
888.752
1,481.254
24,750.709
135.9
2.981
4.968
143.85
143.252
37.616
44.389
225.258
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0.104454
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48,549.849273
336.897973
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0.382431
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3.23116
0.006987
0.001721
0.001624
-154.837065
3,810.36058
-9,775.110002
4,507.220527
-0.327843
-0.003824
0.324019
CHEMBL9984
conf_01
[H]c1c([H])c(C(=O)c2c([H])c([H])c(OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c2OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c1OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
482.230453
69
35
7
5
0
2
7
0
false
false
-105.829437
-89.963961
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-0.64
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4.647
24.695
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4.147
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0.004215
0.001701
0.001264
22,353.252
888.752
1,481.254
24,723.258
135.793
2.981
4.968
143.742
143.568
38.419
44.389
226.377
-0.39715
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0.099292
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48,557.36921
336.92581
-1,612.422586
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4.326749
0.004205
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0.001264
-154.836015
3,629.318222
-9,413.209983
4,326.360498
-0.330616
-0.009871
0.320745
CHEMBL9984
conf_02
[H]c1c([H])c(C(=O)c2c([H])c([H])c(OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c2OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c1OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
482.230453
69
35
7
5
0
2
7
0
false
false
-105.829091
-89.963961
-15.865129
-105.2327
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-0.762
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4.734
22.172
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-2.9
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0.004184
0.001691
0.001256
22,372.225
888.752
1,481.254
24,742.231
135.777
2.981
4.968
143.726
144.769
38.438
44.389
227.596
-0.396586
-0.297772
0.098814
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48,554.083989
336.915442
-1,612.42228
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-12.153984
-0.130982
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4.344094
0.004174
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0.001256
-154.834012
3,623.066229
-9,400.67763
4,320.078275
-0.329359
-0.009723
0.319636
CHEMBL99842
conf_00
[H]c1nc(N([H])C(=O)C([H])([H])[H])nc(-c2c(C([H])([H])[H])nc3c([H])c([H])c([H])c([H])n23)c1[H]
267.11201
33
20
6
4
0
3
5
1
false
false
-55.350715
-47.018153
-8.332562
-55.082693
-55.14534
-1.947
-0.338
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3.018
-16.362
-13.075
16.512
-18.976
-0.12
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0.020931
0.006976
0.0053
9,049.554
888.752
1,481.254
11,419.56
60.57
2.981
4.968
68.519
55.222
34
42.629
131.851
-0.375023
-0.279951
0.095071
-0.327487
14,475.284636
188.636274
-889.407117
-883.294562
-6.112555
-1.64762
-0.416555
-2.149083
2.739841
0.020715
0.006979
0.005289
-85.636603
1,459.879051
-4,104.18216
1,840.554444
-0.28863
-0.003294
0.285336
CHEMBL99842
conf_01
[H]c1nc(N([H])C(=O)C([H])([H])[H])nc(-c2c(C([H])([H])[H])nc3c([H])c([H])c([H])c([H])n23)c1[H]
267.11201
33
20
6
4
0
3
5
1
false
false
-55.35069
-47.018153
-8.332537
-55.082666
-55.145306
-1.924
-0.513
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3.035
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-14.152
17.395
-17.485
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0.020957
0.00696
0.005301
9,050.07
888.752
1,481.254
11,420.076
60.573
2.981
4.968
68.522
55.205
34.001
42.629
131.835
-0.375091
-0.279892
0.095199
-0.327491
14,475.422671
188.637009
-889.407075
-883.294562
-6.112513
-1.624628
-0.585065
-2.147794
2.755855
0.020739
0.006964
0.00529
-85.636433
1,459.742454
-4,103.910296
1,840.419043
-0.288643
-0.003207
0.285435
CHEMBL99842
conf_02
[H]c1nc(N([H])C(=O)C([H])([H])[H])nc(-c2c(C([H])([H])[H])nc3c([H])c([H])c([H])c([H])n23)c1[H]
267.11201
33
20
6
4
0
3
5
1
false
false
-55.34612
-47.018153
-8.327967
-55.078205
-55.141145
-5.553
0.709
2.597
6.171
-18.858
6.355
8.678
-8.519
4.783
10.18
0.024526
0.006734
0.005671
9,122.471
888.752
1,481.254
11,492.477
60.641
2.981
4.968
68.59
56.029
33.81
42.629
132.469
-0.37539
-0.280474
0.094916
-0.327932
14,483.146821
188.683069
-889.402221
-883.294562
-6.10766
-5.320977
0.48443
2.932596
6.094882
0.024425
0.006719
0.005655
-85.631171
1,473.246763
-4,130.759629
1,853.765107
-0.291271
-0.002735
0.288536
CHEMBL99844
conf_00
[H]/C(=C(/[H])c1c([H])c([H])nc([H])c1[H])c1c([H])nc2c(c1[H])C(=O)N(C([H])([H])[H])c1c(nc([H])c([H])c1[H])N2C([H])([H])C([H])([H])[H]
357.15896
46
27
6
5
0
4
5
0
false
false
-73.356607
-61.932124
-11.424483
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1.461
0.31
5.424
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5.347
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2.94
11.931
0.015203
0.002524
0.002337
13,140.2
888.752
1,481.254
15,510.206
85.532
2.981
4.968
93.481
82.582
36.142
43.495
162.219
-0.364966
-0.28672
0.078246
-0.325843
27,828.965916
263.388689
-1,159.444446
-1,150.896215
-8.548232
-4.836321
1.186439
0.781263
5.040636
0.015206
0.002521
0.002334
-113.192992
2,260.127171
-6,061.876108
2,755.53122
-0.280024
-0.01368
0.266344
CHEMBL99844
conf_01
[H]/C(=C(/[H])c1c([H])c([H])nc([H])c1[H])c1c([H])nc2c(c1[H])C(=O)N(C([H])([H])[H])c1c(nc([H])c([H])c1[H])N2C([H])([H])C([H])([H])[H]
357.15896
46
27
6
5
0
4
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0
false
false
-73.356871
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15.98
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13,107.154
888.752
1,481.254
15,477.16
85.509
2.981
4.968
93.458
81.939
36.113
43.495
161.547
-0.364602
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0.078713
-0.325245
27,829.205051
263.390216
-1,159.445303
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-8.549088
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0.990749
1.253338
4.91819
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0.002466
-113.192938
2,271.886052
-6,085.403797
2,767.29919
-0.281041
-0.012795
0.268246
CHEMBL99844
conf_02
[H]/C(=C(/[H])c1c([H])c([H])nc([H])c1[H])c1c([H])nc2c(c1[H])C(=O)N(C([H])([H])[H])c1c(nc([H])c([H])c1[H])N2C([H])([H])C([H])([H])[H]
357.15896
46
27
6
5
0
4
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0
false
false
-73.356545
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3.263
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13,102.286
888.752
1,481.254
15,472.292
85.524
2.981
4.968
93.473
81.652
36.151
43.495
161.298
-0.365219
-0.285616
0.079604
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27,828.39938
263.386725
-1,159.444744
-1,150.896215
-8.54853
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1.245792
0.909087
4.912601
0.014651
0.002545
0.002376
-113.192983
2,262.42173
-6,066.48962
2,757.849937
-0.281568
-0.011929
0.269639
CHEMBL99845
conf_00
[H]Oc1c([H])c([H])c([H])c(OC([H])([H])c2c([H])nc3c(c2[H])C(=O)N(C([H])([H])[H])c2c(nc(Cl)c([H])c2[H])N3C([H])([H])C([H])([H])[H])c1[H]
410.114568
48
29
8
7
0
4
6
1
false
false
-83.157853
-71.344039
-11.813814
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0.114
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1.2
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-8.419
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16.493
2.81
0.010256
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14,617.311
888.752
1,481.254
16,987.317
94.729
2.981
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102.678
90.778
36.589
43.91
171.277
-0.371894
-0.27782
0.094073
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31,790.856453
278.664411
-1,715.110149
-1,706.315806
-8.794343
0.014414
-0.610955
1.238639
1.381195
0.01014
0.002429
0.002249
-141.205322
2,826.604459
-7,962.318362
3,561.846988
-0.289103
0.011711
0.300814
CHEMBL99845
conf_01
[H]Oc1c([H])c([H])c([H])c(OC([H])([H])c2c([H])nc3c(c2[H])C(=O)N(C([H])([H])[H])c2c(nc(Cl)c([H])c2[H])N3C([H])([H])C([H])([H])[H])c1[H]
410.114568
48
29
8
7
0
4
6
1
false
false
-83.158473
-71.344039
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-82.770495
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0.366
1.797
1.403
2.309
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14.623
4.883
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10.457
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0.007504
0.003118
0.002869
14,479.234
888.752
1,481.254
16,849.24
94.522
2.981
4.968
102.471
89.373
36.429
43.91
169.713
-0.373172
-0.279645
0.093527
-0.326409
31,785.619362
278.641173
-1,715.109005
-1,706.315806
-8.793199
0.465217
1.934864
1.857352
2.72211
0.007493
0.003102
0.002854
-141.208885
2,880.359053
-8,069.830927
3,615.610421
-0.285831
0.007217
0.293048
CHEMBL99845
conf_02
[H]Oc1c([H])c([H])c([H])c(OC([H])([H])c2c([H])nc3c(c2[H])C(=O)N(C([H])([H])[H])c2c(nc(Cl)c([H])c2[H])N3C([H])([H])C([H])([H])[H])c1[H]
410.114568
48
29
8
7
0
4
6
1
false
false
-83.155705
-71.344039
-11.811666
-82.76777
-82.848851
-0.109
1.052
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1.063
8.336
7.048
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8.583
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0.009767
0.002415
0.00204
14,488.078
888.752
1,481.254
16,858.085
94.539
2.981
4.968
102.488
89.979
36.76
43.91
170.649
-0.37285
-0.28005
0.0928
-0.32645
31,785.683934
278.645971
-1,715.105863
-1,706.315806
-8.790057
-0.236902
1.157214
0.344913
1.230541
0.009733
0.002398
0.002026
-141.206968
2,799.037255
-7,907.098641
3,534.200365
-0.28545
0.006262
0.291712
CHEMBL99846
conf_00
[H]c1c2c(c(C([H])([H])[C@@]([H])(N([H])[H])C([H])([H])[H])c3c1C([H])([H])C([H])([H])O3)C([H])([H])C([H])([H])O2
219.125929
33
16
3
4
1
3
3
1
false
true
-47.586276
-40.143098
-7.443178
-47.294969
-47.353361
0.305
1.128
0.826
1.431
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4.772
4.328
1.363
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0.010123
7,802.147
888.752
1,481.254
10,172.153
52.157
2.981
4.968
60.106
48.369
32.487
42.039
122.895
-0.350858
-0.219131
0.131727
-0.284995
10,635.75282
157.30153
-710.081404
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0.171271
0.980515
0.808759
1.282511
0.019518
0.01748
0.009987
-69.480686
1,138.747713
-3,224.915943
1,445.592839
-0.258603
0.060312
0.318916
CHEMBL99846
conf_01
[H]c1c2c(c(C([H])([H])[C@@]([H])(N([H])[H])C([H])([H])[H])c3c1C([H])([H])C([H])([H])O3)C([H])([H])C([H])([H])O2
219.125929
33
16
3
4
1
3
3
1
false
true
-47.585222
-40.143098
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-47.293805
-47.351486
-0.829
0.069
0.849
1.187
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-8.828
6.835
3.312
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1.277
0.021549
0.018228
0.010873
7,652.445
888.752
1,481.254
10,022.451
51.914
2.981
4.968
59.863
47.058
32.303
42.039
121.4
-0.352781
-0.222329
0.130453
-0.287555
10,636.744686
157.311378
-710.082327
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0.104232
0.753434
1.208888
0.021135
0.018177
0.01075
-69.481077
1,153.560104
-3,254.295164
1,460.160548
-0.261569
0.056091
0.31766
CHEMBL99846
conf_02
[H]c1c2c(c(C([H])([H])[C@@]([H])(N([H])[H])C([H])([H])[H])c3c1C([H])([H])C([H])([H])O3)C([H])([H])C([H])([H])O2
219.125929
33
16
3
4
1
3
3
1
false
true
-47.586936
-40.143098
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-0.666
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1.156
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6.583
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0.702
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0.021896
0.018034
0.010887
7,610.403
888.752
1,481.254
9,980.409
51.888
2.981
4.968
59.837
46.591
32.296
42.039
120.927
-0.352328
-0.222632
0.129696
-0.28748
10,636.508335
157.305877
-710.083798
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-0.83291
0.059253
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1.22897
0.021401
0.018021
0.01076
-69.48166
1,154.316921
-3,255.798452
1,460.906059
-0.262916
0.056016
0.318932
CHEMBL99849
conf_00
[H]c1c([H])c([H])c(C([H])([H])N([H])C([H])([H])C([H])([H])Oc2c([H])c([H])c([H])c(N([H])S(=O)(=O)C([H])([H])[H])c2[H])c([H])c1[H]
320.119464
42
22
6
9
0
2
4
2
false
false
-65.725399
-56.223323
-9.502076
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-2.094
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0.391
3.553
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15.349
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0.009667
0.007529
0.005779
11,849.012
888.752
1,481.254
14,219.018
77.361
2.981
4.968
85.31
73.955
34.606
43.169
151.73
-0.356765
-0.229208
0.127557
-0.292986
21,628.857976
230.089778
-1,353.899616
-1,346.766247
-7.133369
-1.825531
-2.217772
0.291469
2.887218
0.009621
0.007363
0.005674
-111.126847
2,056.737709
-5,936.854651
2,637.38063
-0.288875
0.055986
0.344861
CHEMBL99849
conf_01
[H]c1c([H])c([H])c(C([H])([H])N([H])C([H])([H])C([H])([H])Oc2c([H])c([H])c([H])c(N([H])S(=O)(=O)C([H])([H])[H])c2[H])c([H])c1[H]
320.119464
42
22
6
9
0
2
4
2
false
false
-65.7219
-56.223323
-9.498576
-65.367358
-65.441503
-0.999
-6.199
-1.779
6.526
6.736
-26.417
-9.579
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2.843
0.014841
0.003031
0.002717
12,136.735
888.752
1,481.254
14,506.742
77.605
2.981
4.968
85.554
77.048
35.834
43.169
156.051
-0.363401
-0.228584
0.134816
-0.295993
21,653.289871
230.248778
-1,353.901802
-1,346.766247
-7.135555
-0.880374
-5.497908
-1.817115
5.856958
0.014483
0.00295
0.002643
-111.121972
1,852.902012
-5,529.23046
2,433.577087
-0.302826
0.052481
0.355307
CHEMBL99849
conf_02
[H]c1c([H])c([H])c(C([H])([H])N([H])C([H])([H])C([H])([H])Oc2c([H])c([H])c([H])c(N([H])S(=O)(=O)C([H])([H])[H])c2[H])c([H])c1[H]
320.119464
42
22
6
9
0
2
4
2
false
false
-65.733048
-56.223323
-9.509725
-65.378127
-65.450196
2.704
3.032
0.099
4.063
17.582
-2.913
-2.569
7.915
9.302
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0.016197
0.006373
0.005244
11,853.604
888.752
1,481.254
14,223.61
77.336
2.981
4.968
85.285
74.157
34.355
43.169
151.682
-0.356159
-0.226166
0.129994
-0.291163
21,645.386055
230.183491
-1,353.91018
-1,346.766247
-7.143933
2.400151
2.383299
0.369326
3.402534
0.016189
0.006253
0.005165
-111.129333
2,093.889992
-6,011.474992
2,674.844064
-0.294116
0.056993
0.351108
CHEMBL99852
conf_00
[H]Oc1c([H])c([H])c([H])c(/C([H])=C(\[H])c2c([H])c(O[H])c([H])c(O[H])c2[H])c1[H]
228.078644
29
17
3
5
0
2
3
3
false
false
-48.271485
-41.130763
-7.140722
-48.035962
-48.093809
-1.205
0.747
-0.775
1.616
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1.187
7.94
-0.427
1.608
-1.672
0.03699
0.005776
0.005119
7,744.838
888.752
1,481.254
10,114.845
54.078
2.981
4.968
62.027
45.934
33.656
42.159
121.749
-0.371309
-0.267341
0.103968
-0.319325
10,915.935894
166.432548
-765.567316
-760.133344
-5.433972
-1.106891
0.612244
-0.683367
1.437721
0.036839
0.005771
0.005113
-73.324786
1,049.232848
-3,121.999204
1,380.540214
-0.281949
0.004097
0.286046
CHEMBL99852
conf_01
[H]Oc1c([H])c([H])c([H])c(/C([H])=C(\[H])c2c([H])c(O[H])c([H])c(O[H])c2[H])c1[H]
228.078644
29
17
3
5
0
2
3
3
false
false
-48.270624
-41.130763
-7.139861
-48.035138
-48.093194
1.411
0.058
0.531
1.508
-29.761
2.396
9.165
2.821
9.79
20.597
0.039406
0.005597
0.004972
7,774.212
888.752
1,481.254
10,144.218
54.133
2.981
4.968
62.082
46.377
33.654
42.159
122.189
-0.371504
-0.26968
0.101824
-0.320592
10,919.428791
166.4604
-765.566775
-760.133344
-5.433431
1.261135
0.049404
0.530524
1.369072
0.039092
0.005588
0.004962
-73.324106
1,046.744403
-3,116.934
1,377.963281
-0.2811
0.001985
0.283085
CHEMBL99852
conf_02
[H]Oc1c([H])c([H])c([H])c(/C([H])=C(\[H])c2c([H])c(O[H])c([H])c(O[H])c2[H])c1[H]
228.078644
29
17
3
5
0
2
3
3
false
false
-48.2715
-41.130763
-7.140736
-48.035971
-48.09486
1.398
-1.766
1.088
2.502
16.666
-0.672
-7.425
1.517
-1.572
-9.241
0.037062
0.005825
0.005044
7,812.626
888.752
1,481.254
10,182.633
54.134
2.981
4.968
62.084
48.123
33.661
42.159
123.942
-0.369347
-0.267235
0.102112
-0.318291
10,916.346188
166.434927
-765.567394
-760.133344
-5.43405
1.265608
-1.519785
0.931738
2.18624
0.036915
0.005813
0.005033
-73.32457
1,048.393647
-3,120.480593
1,379.860435
-0.27946
0.003323
0.282783
CHEMBL99853
conf_02
[H]c1nc([H])c(C([H])([H])OC(=O)N([H])C([H])([H])c2c([H])c([H])c(C(=O)N([H])c3c([H])c([H])c([H])c(C([H])([H])[H])c3N([H])[H])c([H])c2[H])c([H])c1[H]
390.169191
51
29
7
8
0
3
5
3
false
false
-82.250959
-69.835258
-12.4157
-81.825759
-81.910086
-0.102
-0.719
-2.448
2.554
-1.228
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13.726
-7.139
6.302
-12.498
0.009269
0.001905
0.001668
15,124.981
888.752
1,481.254
17,494.987
97.179
2.981
4.968
105.128
96.476
37.248
43.758
177.482
-0.350607
-0.267174
0.083433
-0.30889
32,158.681552
281.947114
-1,294.972557
-1,285.632735
-9.339823
0.453595
-0.832933
-2.136145
2.33723
0.009239
0.0019
0.001663
-124.895678
2,466.921815
-6,661.03559
3,024.071657
-0.268122
0.013858
0.28198
CHEMBL99853
conf_00
[H]c1nc([H])c(C([H])([H])OC(=O)N([H])C([H])([H])c2c([H])c([H])c(C(=O)N([H])c3c([H])c([H])c([H])c(C([H])([H])[H])c3N([H])[H])c([H])c2[H])c([H])c1[H]
390.169191
51
29
7
8
0
3
5
3
false
false
-82.248169
-69.835258
-12.41291
-81.822707
-81.907022
3.835
1.123
-1.156
4.161
-14.227
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24.491
6.9
-3.823
-10.265
0.009108
0.00319
0.002834
15,235.676
888.752
1,481.254
17,605.682
97.548
2.981
4.968
105.497
97.473
36.226
43.758
177.457
-0.360553
-0.262559
0.097994
-0.311556
32,136.901016
281.858812
-1,294.974565
-1,285.632735
-9.341831
3.618805
0.712357
-1.257482
3.896724
0.009065
0.00318
0.002825
-124.890746
2,694.126848
-7,115.836168
3,251.66732
-0.280054
0.018144
0.298198
CHEMBL99853
conf_01
[H]c1nc([H])c(C([H])([H])OC(=O)N([H])C([H])([H])c2c([H])c([H])c(C(=O)N([H])c3c([H])c([H])c([H])c(C([H])([H])[H])c3N([H])[H])c([H])c2[H])c([H])c1[H]
390.169191
51
29
7
8
0
3
5
3
false
false
-82.249964
-69.835258
-12.414705
-81.824783
-81.909876
-2.31
-1.568
0.028
2.792
-1.334
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15.459
-13.494
-2.951
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0.021679
0.001286
0.001271
15,164.682
888.752
1,481.254
17,534.689
97.182
2.981
4.968
105.131
98.271
37.064
43.758
179.093
-0.350128
-0.267478
0.08265
-0.308803
32,160.331327
281.955208
-1,294.969956
-1,285.632735
-9.337221
-1.452861
-1.772688
0.028918
2.292175
0.021611
0.001285
0.00127
-124.896562
2,398.319855
-6,524.102217
2,955.742974
-0.267753
0.013414
0.281167
CHEMBL99854
conf_00
[H]c1c([H])c([H])c(C([H])([H])N2C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])c4c([H])c(Br)c([H])c([H])c4C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])[H])c([H])c1[H]
369.109212
47
23
2
4
3
4
1
0
false
false
-64.252645
-53.756974
-10.495672
-63.838285
-63.907499
4.051
-0.125
-0.539
4.09
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6.105
17.705
-0.075
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15.656
0.021215
0.002953
0.002836
11,151.51
888.752
1,481.254
13,521.516
77.213
2.981
4.968
85.162
66.611
35.462
43.601
145.673
-0.348625
-0.237462
0.111164
-0.293043
26,249.907147
253.085189
-3,442.484197
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-8.284693
2.067353
-0.034006
-0.237354
2.081212
0.020851
0.002666
0.002566
-157.416049
2,334.092982
-9,399.501936
3,780.388725
-0.289813
0.050033
0.339846
CHEMBL99854
conf_01
[H]c1c([H])c([H])c(C([H])([H])N2C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])c4c([H])c(Br)c([H])c([H])c4C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])[H])c([H])c1[H]
369.109212
47
23
2
4
3
4
1
0
false
false
-64.252685
-53.756974
-10.495711
-63.83833
-63.907496
4.064
-0.17
-0.485
4.097
-33.045
6.958
17.899
-0.443
-2.793
15.146
0.021007
0.002967
0.002848
11,142.667
888.752
1,481.254
13,512.674
77.203
2.981
4.968
85.152
66.508
35.463
43.601
145.572
-0.348694
-0.237415
0.111279
-0.293054
26,250.169492
253.086285
-3,442.484305
-3,434.199504
-8.284801
2.080358
-0.072947
-0.2095
2.092152
0.020637
0.002679
0.002576
-157.415432
2,335.141896
-9,401.601184
3,781.438375
-0.289803
0.050123
0.339927
CHEMBL99854
conf_02
[H]c1c([H])c([H])c(C([H])([H])N2C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])c4c([H])c(Br)c([H])c([H])c4C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])[H])c([H])c1[H]
369.109212
47
23
2
4
3
4
1
0
false
false
-64.252534
-53.756974
-10.495561
-63.838074
-63.907261
4.112
-0.508
-0.328
4.156
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9.349
16.315
-2.766
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14.898
0.019088
0.003086
0.002927
11,131.284
888.752
1,481.254
13,501.29
77.133
2.981
4.968
85.082
66.523
35.492
43.601
145.616
-0.350168
-0.237286
0.112882
-0.293727
26,250.073656
253.083564
-3,442.484516
-3,434.199504
-8.285013
2.211856
-0.291922
-0.16029
2.236788
0.018588
0.002785
0.002646
-157.414239
2,341.425549
-9,414.156534
3,787.709036
-0.290985
0.050355
0.34134
CHEMBL99858
conf_00
[H]O[C@@]([H])(C([H])([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])N([H])c1nc(N([H])[H])n([H])n1)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(O[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])(OC([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
784.521097
124
56
15
30
5
4
11
6
false
false
-174.486967
-147.501821
-26.985146
-173.36362
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-1.235
2.727
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-8.55
24.385
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3.763
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36,489.137
888.752
1,481.254
38,859.143
222.939
2.981
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230.888
237.052
39.836
45.839
322.728
-0.3488
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0.106079
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135,464.14194
551.731585
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1.684767
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2.778539
0.001689
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0.001032
-249.890515
9,106.386551
-21,635.735174
10,213.974718
-0.267301
0.034178
0.301479
CHEMBL99858
conf_01
[H]O[C@@]([H])(C([H])([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])N([H])c1nc(N([H])[H])n([H])n1)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(O[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])(OC([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
784.521097
124
56
15
30
5
4
11
6
false
false
-174.493611
-147.501821
-26.99179
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0.653
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0.183
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35,872.91
888.752
1,481.254
38,242.916
220.972
2.981
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228.921
233.519
39.688
45.839
319.047
-0.357535
-0.221414
0.13612
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135,384.888669
551.5529
-2,565.430043
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-20.522367
0.549772
-1.255275
4.564304
4.765588
0.002032
0.001199
0.001022
-249.901274
9,223.221079
-21,870.957962
10,332.360086
-0.285173
0.063562
0.348734
CHEMBL99858
conf_02
[H]O[C@@]([H])(C([H])([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])N([H])c1nc(N([H])[H])n([H])n1)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(O[C@]([H])(C(=O)N1C([H])([H])C([H])([H])C([H])(OC([H])([H])OC([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
784.521097
124
56
15
30
5
4
11
6
false
false
-174.488969
-147.501821
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-4.913
0.196
3.141
5.835
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0.002126
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35,986.965
888.752
1,481.254
38,356.971
221.811
2.981
4.968
229.76
232.708
39.736
45.839
318.283
-0.348741
-0.229805
0.118936
-0.289273
135,443.180561
551.679383
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2.764662
5.763979
0.002099
0.00115
0.000978
-249.891769
9,154.181968
-21,732.102056
10,262.543283
-0.275261
0.05069
0.325952
CHEMBL99861
conf_00
[H]OC(=O)[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)C3(S[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])c3c([H])c([H])c([H])c(c32)C1([H])[H]
374.130028
48
26
7
4
2
4
5
3
false
false
-77.360908
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-76.957063
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1.042
2.977
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14.263
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12.537
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0.012732
0.003468
0.003118
13,439.725
888.752
1,481.254
15,809.731
87.292
2.981
4.968
95.241
84.044
35.716
43.634
163.394
-0.370598
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0.118674
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26,932.476398
250.923403
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0.797691
2.21877
0.01243
0.003435
0.003081
-128.870909
2,581.336848
-7,244.068243
3,247.010555
-0.303504
0.040476
0.343981
CHEMBL99861
conf_01
[H]OC(=O)[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)C3(S[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])c3c([H])c([H])c([H])c(c32)C1([H])[H]
374.130028
48
26
7
4
2
4
5
3
false
false
-77.363855
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0.122
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3.495
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16.594
8.81
12.517
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0.012532
0.003445
0.003091
13,469.236
888.752
1,481.254
15,839.242
87.368
2.981
4.968
95.317
84.631
35.747
43.634
164.012
-0.367577
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0.112982
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26,918.125685
250.839462
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2.516755
0.012306
0.003431
0.003077
-128.872427
2,577.54631
-7,236.314031
3,243.045414
-0.304685
0.039572
0.344257
CHEMBL99861
conf_02
[H]OC(=O)[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)C3(S[H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])c3c([H])c([H])c([H])c(c32)C1([H])[H]
374.130028
48
26
7
4
2
4
5
3
false
false
-77.358965
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1.187
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0.005814
0.00542
13,420.572
888.752
1,481.254
15,790.578
87.557
2.981
4.968
95.506
84.115
34.929
43.634
162.678
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0.117493
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26,944.868152
250.991882
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0.889618
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2.467829
4.218964
0.009492
0.005688
0.005262
-128.878069
2,779.176284
-7,639.227247
3,444.348272
-0.300982
0.034404
0.335386
CHEMBL99864
conf_00
[H]c1c([H])c([H])c(C2(c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C3=C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])N([H])C(C([H])([H])C([H])([H])[H])=C(C(=O)N([H])[H])[C@]3([H])c3c([H])c([H])c([N+](=O)[O-])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H]
679.37337
99
50
10
18
1
5
7
3
false
false
-145.549943
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29,199.623
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45.411
271.106
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103,388.38928
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3.740108
7.354405
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0.002285
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0.001528
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7,262.039893
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8,208.994576
-0.279521
-0.014853
0.264668
CHEMBL99864
conf_01
[H]c1c([H])c([H])c(C2(c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C3=C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])N([H])C(C([H])([H])C([H])([H])[H])=C(C(=O)N([H])[H])[C@]3([H])c3c([H])c([H])c([N+](=O)[O-])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H]
679.37337
99
50
10
18
1
5
7
3
false
false
-145.538532
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6,665.597359
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7,613.054143
-0.284935
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0.258236
CHEMBL99864
conf_02
[H]c1c([H])c([H])c(C2(c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C3=C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])[H])N([H])C(C([H])([H])C([H])([H])[H])=C(C(=O)N([H])[H])[C@]3([H])c3c([H])c([H])c([N+](=O)[O-])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H]
679.37337
99
50
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false
false
-145.530151
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29,284.462
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103,389.469824
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0.000708
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6,381.947849
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7,328.747643
-0.278548
-0.031372
0.247176
CHEMBL99868
conf_00
[H]/C(=C(/C([H])([H])[H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])[C@]2([H])ON=C3c4c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c4OC([H])([H])[C@]32[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1OC([H])([H])[H]
493.257671
71
36
8
12
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8
0
false
false
-106.875232
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0.125
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1.2
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20,160.345
888.752
1,481.254
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2.981
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128.089
38.494
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3,699.228631
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4,401.426451
-0.268943
0.029342
0.298285
CHEMBL99868
conf_01
[H]/C(=C(/C([H])([H])[H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])[C@]2([H])ON=C3c4c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c4OC([H])([H])[C@]32[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1OC([H])([H])[H]
493.257671
71
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8
12
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false
-106.877342
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20,107.799
888.752
1,481.254
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128.158
2.981
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136.107
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38.238
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3,836.588764
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4,538.904989
-0.265045
0.032237
0.297282
CHEMBL99868
conf_02
[H]/C(=C(/C([H])([H])[H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])[C@]2([H])ON=C3c4c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c4OC([H])([H])[C@]32[H])C([H])([H])C1([H])[H])c1c([H])c([H])c([H])c([H])c1OC([H])([H])[H]
493.257671
71
36
8
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false
false
-106.866045
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1.51
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20,108.972
888.752
1,481.254
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127.809
2.981
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44.457
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350.260143
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3,828.819282
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4,530.987643
-0.267454
0.030319
0.297773
CHEMBL99869
conf_00
[H]/C(C(=O)N([H])C([H])([H])C(=O)N(c1c([H])c([H])c(Cl)c(C([H])([H])Oc2c([H])c([H])c([H])c3c(OC([H])([H])c4nc([H])c([H])c([H])c4[H])c([H])c(C([H])([H])[H])nc23)c1Cl)C([H])([H])[H])=C(/[H])c1c([H])c([H])c(C(=O)N([H])C([H])([H])[H])c([H])c1[H]
697.185875
82
49
12
15
0
5
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2
false
false
-140.147813
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0.00375
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28,295.842
888.752
1,481.254
30,665.848
171.27
2.981
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6,067.067705
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7,351.833156
-0.288037
-0.006283
0.281754
CHEMBL99869
conf_01
[H]/C(C(=O)N([H])C([H])([H])C(=O)N(c1c([H])c([H])c(Cl)c(C([H])([H])Oc2c([H])c([H])c([H])c3c(OC([H])([H])c4nc([H])c([H])c([H])c4[H])c([H])c(C([H])([H])[H])nc23)c1Cl)C([H])([H])[H])=C(/[H])c1c([H])c([H])c(C(=O)N([H])C([H])([H])[H])c([H])c1[H]
697.185875
82
49
12
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false
-140.146505
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28,429.947
888.752
1,481.254
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171.345
2.981
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480.238323
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-241.906353
5,844.127954
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7,128.970228
-0.278169
-0.008069
0.2701
CHEMBL99869
conf_02
[H]/C(C(=O)N([H])C([H])([H])C(=O)N(c1c([H])c([H])c(Cl)c(C([H])([H])Oc2c([H])c([H])c([H])c3c(OC([H])([H])c4nc([H])c([H])c([H])c4[H])c([H])c(C([H])([H])[H])nc23)c1Cl)C([H])([H])[H])=C(/[H])c1c([H])c([H])c(C(=O)N([H])C([H])([H])[H])c([H])c1[H]
697.185875
82
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false
-140.159808
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27,903.271
888.752
1,481.254
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7,027.035721
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8,312.062071
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0.266079
CHEMBL99871
conf_00
[H]c1c([H])c([H])c([C@@]2([H])Sc3c([H])c([H])c(Cl)c([H])c3-n3c(C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c3[C@@]2([H])OC(=O)C([H])([H])[H])c([H])c1[H]
426.116877
52
29
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false
false
-82.79312
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3,198.132768
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4,056.127096
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0.022396
0.310448
CHEMBL99871
conf_01
[H]c1c([H])c([H])c([C@@]2([H])Sc3c([H])c([H])c(Cl)c([H])c3-n3c(C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c3[C@@]2([H])OC(=O)C([H])([H])[H])c([H])c1[H]
426.116877
52
29
6
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false
-82.790782
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1.357
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15,890.876
888.752
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37,333.147406
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-152.615954
3,260.909671
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4,119.239632
-0.2832
0.026934
0.310134
CHEMBL99871
conf_02
[H]c1c([H])c([H])c([C@@]2([H])Sc3c([H])c([H])c(Cl)c([H])c3-n3c(C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c3[C@@]2([H])OC(=O)C([H])([H])[H])c([H])c1[H]
426.116877
52
29
6
7
2
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5
0
false
false
-82.78777
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1.634
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0.006947
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0.00329
15,828.744
888.752
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18,198.75
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107.534
100.556
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37,331.972104
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1.437608
0.006731
0.003788
0.003228
-152.610542
3,225.043019
-9,162.515642
4,082.954077
-0.282851
0.019426
0.302277
CHEMBL99873
conf_00
[H]c1nc(C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])c3c([H])c(C(F)(F)F)c([H])c(C(F)(F)F)c3[H])[C@]2([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])o1
484.158547
56
34
10
6
2
4
4
0
false
false
-105.02146
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0.628
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17.315
0.00575
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0.002228
17,187.103
888.752
1,481.254
19,557.109
109.814
2.981
4.968
117.763
108.719
37.02
44.401
190.14
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0.064869
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36,526.747075
291.586198
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1.160308
-0.771755
2.931136
0.00567
0.002718
0.002116
-161.29596
3,855.535944
-10,121.070134
4,641.918415
-0.292564
0.0151
0.307664
CHEMBL99873
conf_01
[H]c1nc(C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])c3c([H])c(C(F)(F)F)c([H])c(C(F)(F)F)c3[H])[C@]2([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])o1
484.158547
56
34
10
6
2
4
4
0
false
false
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17,187.923
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19,557.929
109.861
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36.978
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0.370877
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-161.287894
3,856.484594
-10,122.789022
4,642.675745
-0.296857
0.010921
0.307778
CHEMBL99873
conf_02
[H]c1nc(C([H])([H])N2C([H])([H])C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])c3c([H])c(C(F)(F)F)c([H])c(C(F)(F)F)c3[H])[C@]2([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])o1
484.158547
56
34
10
6
2
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4
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false
-105.016371
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17,391.649
888.752
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19,761.655
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37.013
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0.002141
-161.285901
3,839.590702
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4,625.546755
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0.003443
0.300279
CHEMBL99874
conf_00
[H]c1nc([H])c(-c2c([H])c([H])c(N([H])C(=O)c3c([H])c([H])c4c(c3[H])c([H])c([H])n4[H])c([H])c2OC([H])([H])[H])o1
333.111341
40
25
6
5
0
4
4
2
false
false
-69.328626
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888.752
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13,849.161
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150.405
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22,222.655757
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-107.28571
1,939.770444
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2,423.063042
-0.26627
0.01928
0.28555
CHEMBL99874
conf_01
[H]c1nc([H])c(-c2c([H])c([H])c(N([H])C(=O)c3c([H])c([H])c4c(c3[H])c([H])c([H])n4[H])c([H])c2OC([H])([H])[H])o1
333.111341
40
25
6
5
0
4
4
2
false
false
-69.323278
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11,544.903
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-107.285421
1,939.418935
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2,422.648353
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0.021742
0.302075
CHEMBL99874
conf_02
[H]c1nc([H])c(-c2c([H])c([H])c(N([H])C(=O)c3c([H])c([H])c4c(c3[H])c([H])c([H])n4[H])c([H])c2OC([H])([H])[H])o1
333.111341
40
25
6
5
0
4
4
2
false
false
-69.333124
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11,430.697
888.752
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13,800.703
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22,198.241215
235.874037
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-107.284976
1,943.988142
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2,427.374691
-0.266756
0.020171
0.286926
CHEMBL99875
conf_00
[H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])S[C@@]2([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
539.281778
79
38
8
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5
4
6
3
true
false
-113.52321
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22,171.102
888.752
1,481.254
24,541.108
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64,521.715681
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0.00195
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4,928.278876
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5,802.190795
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0.046566
0.336648
CHEMBL99875
conf_01
[H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])S[C@@]2([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
539.281778
79
38
8
10
5
4
6
3
true
false
-113.520593
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22,346.696
888.752
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24,716.702
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64,453.195586
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-179.110016
4,623.932068
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5,497.509277
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0.060649
0.348491
CHEMBL99875
conf_02
[H]O[C@]([H])(C([H])([H])N1C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])S[C@@]2([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
539.281778
79
38
8
10
5
4
6
3
true
false
-113.524089
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22,323.042
888.752
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64,563.921426
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4,676.546726
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5,550.067888
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0.058322
0.349551
CHEMBL99876
conf_00
[H]c1c([H])c([H])c(-c2c([H])c([H])c(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])[C@@]4([H])c5c([H])c([H])c([H])c(OS(=O)(=O)C([H])([H])[H])c5C([H])([H])C([H])([H])[C@]34[H])c([H])c2[H])c([H])c1[H]
518.223929
71
37
7
10
2
5
5
1
false
false
-106.987222
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20,210.827
888.752
1,481.254
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3,856.416621
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4,700.201485
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0.316338
CHEMBL99876
conf_01
[H]c1c([H])c([H])c(-c2c([H])c([H])c(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])[C@@]4([H])c5c([H])c([H])c([H])c(OS(=O)(=O)C([H])([H])[H])c5C([H])([H])C([H])([H])[C@]34[H])c([H])c2[H])c([H])c1[H]
518.223929
71
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false
false
-106.990717
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6.138
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20,179.981
888.752
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0.301139