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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CHEMBL1
|
conf_00
|
[H]c1c([H])c2c(c([H])c1OC([H])([H])[H])OC([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])OC3=C(C(=O)C(=O)C4=C3OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])Oc5c([H])c(OC([H])([H])[H])c([H])c([H])c5[C@]43[H])[C@]21[H]
| 544.209718
| 72
| 40
| 8
| 8
| 4
| 7
| 8
| 0
| false
| false
| -117.42679
| -100.117788
| -17.309002
| -116.820431
| -116.920184
| -2.618
| -5.658
| -3.467
| 7.134
| 7.227
| 3.615
| 11.107
| 3.188
| -21.116
| -18.335
| 0.004667
| 0.001914
| 0.001602
| 20,783.593
| 888.752
| 1,481.254
| 23,153.599
| 136.843
| 2.981
| 4.968
| 144.792
| 127.233
| 37.965
| 44.75
| 209.947
| -0.370232
| -0.325308
| 0.044924
| -0.347627
| 57,856.896739
| 367.965458
| -1,838.542026
| -1,825.432388
| -13.109638
| -2.32399
| -4.666405
| -2.877058
| 5.954303
| 0.004576
| 0.001899
| 0.001602
| -175.593881
| 4,799.908504
| -12,057.970923
| 5,595.187765
| -0.285599
| -0.042669
| 0.24293
|
CHEMBL1
|
conf_01
|
[H]c1c([H])c2c(c([H])c1OC([H])([H])[H])OC([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])OC3=C(C(=O)C(=O)C4=C3OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])Oc5c([H])c(OC([H])([H])[H])c([H])c([H])c5[C@]43[H])[C@]21[H]
| 544.209718
| 72
| 40
| 8
| 8
| 4
| 7
| 8
| 0
| false
| false
| -117.427187
| -100.117788
| -17.309399
| -116.820804
| -116.920625
| 2.204
| -5.729
| -3.723
| 7.181
| 5.885
| -5.626
| 9.874
| -5.883
| -22.364
| -15.76
| 0.004679
| 0.001906
| 0.001589
| 20,790.307
| 888.752
| 1,481.254
| 23,160.313
| 136.847
| 2.981
| 4.968
| 144.796
| 127.367
| 37.975
| 44.75
| 210.091
| -0.370224
| -0.325893
| 0.044332
| -0.347913
| 57,857.42733
| 367.9674
| -1,838.542622
| -1,825.432388
| -13.110235
| 1.992229
| -4.724344
| -3.107961
| 5.99565
| 0.004586
| 0.001891
| 0.001589
| -175.59436
| 4,796.505804
| -12,051.167364
| 5,591.78674
| -0.285606
| -0.043494
| 0.242112
|
CHEMBL1
|
conf_02
|
[H]c1c([H])c2c(c([H])c1OC([H])([H])[H])OC([H])([H])[C@]1([H])C(C([H])([H])[H])(C([H])([H])[H])OC3=C(C(=O)C(=O)C4=C3OC(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])Oc5c([H])c(OC([H])([H])[H])c([H])c([H])c5[C@]43[H])[C@]21[H]
| 544.209718
| 72
| 40
| 8
| 8
| 4
| 7
| 8
| 0
| false
| false
| -117.427558
| -100.117788
| -17.30977
| -116.821203
| -116.921002
| -0.01
| -7.203
| -4.951
| 8.741
| 27.962
| 0.056
| -7.992
| -1.259
| -22.893
| -19.97
| 0.004688
| 0.001923
| 0.001618
| 20,789.237
| 888.752
| 1,481.254
| 23,159.243
| 136.846
| 2.981
| 4.968
| 144.795
| 127.35
| 37.946
| 44.75
| 210.046
| -0.368963
| -0.32567
| 0.043292
| -0.347149
| 57,858.231725
| 367.971006
| -1,838.542845
| -1,825.432388
| -13.110458
| -0.01097
| -6.078252
| -4.2374
| 7.409509
| 0.004561
| 0.001903
| 0.001619
| -175.594405
| 4,807.068772
| -12,072.359158
| 5,602.415608
| -0.284829
| -0.043565
| 0.241264
|
CHEMBL1000
|
conf_00
|
[H]OC(=O)C([H])([H])OC([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N([C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])c2c([H])c([H])c(Cl)c([H])c2[H])C([H])([H])C1([H])[H]
| 388.15537
| 52
| 27
| 6
| 8
| 1
| 3
| 5
| 1
| false
| false
| -80.315048
| -68.493287
| -11.82176
| -79.87059
| -79.950811
| 2.379
| -3.195
| 4.509
| 6.017
| 5.337
| -25.657
| -4.502
| -1.798
| 11.798
| -0.835
| 0.009034
| 0.002935
| 0.002678
| 14,005.394
| 888.752
| 1,481.254
| 16,375.401
| 91.382
| 2.981
| 4.968
| 99.331
| 88.721
| 36.373
| 43.746
| 168.84
| -0.352364
| -0.237194
| 0.11517
| -0.294779
| 31,094.695246
| 272.494292
| -1,609.3227
| -1,600.28593
| -9.036771
| 2.14242
| -2.785717
| 4.253252
| 5.517276
| 0.00884
| 0.002865
| 0.002636
| -132.809395
| 2,659.135307
| -7,485.087002
| 3,349.488535
| -0.296513
| 0.044311
| 0.340824
|
CHEMBL1000
|
conf_01
|
[H]OC(=O)C([H])([H])OC([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N([C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])c2c([H])c([H])c(Cl)c([H])c2[H])C([H])([H])C1([H])[H]
| 388.15537
| 52
| 27
| 6
| 8
| 1
| 3
| 5
| 1
| false
| false
| -80.316592
| -68.493287
| -11.823305
| -79.87111
| -79.950661
| 1.939
| 3.543
| 0.75
| 4.11
| 18.589
| 1.773
| -19.373
| 0.33
| -9.931
| 0.783
| 0.009044
| 0.003971
| 0.003071
| 13,984.29
| 888.752
| 1,481.254
| 16,354.297
| 91.615
| 2.981
| 4.968
| 99.564
| 87.747
| 35.936
| 43.746
| 167.429
| -0.346825
| -0.245217
| 0.101608
| -0.296021
| 31,124.172335
| 272.625941
| -1,609.315976
| -1,600.28593
| -9.030047
| 1.866432
| 3.068689
| 0.523402
| 3.629652
| 0.008555
| 0.003952
| 0.003001
| -132.80771
| 2,744.004963
| -7,655.32899
| 3,434.869
| -0.282441
| 0.047787
| 0.330228
|
CHEMBL1000
|
conf_02
|
[H]OC(=O)C([H])([H])OC([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N([C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])c2c([H])c([H])c(Cl)c([H])c2[H])C([H])([H])C1([H])[H]
| 388.15537
| 52
| 27
| 6
| 8
| 1
| 3
| 5
| 1
| false
| false
| -80.324353
| -68.493287
| -11.831066
| -79.879949
| -79.959346
| -1.281
| 5.8
| 3.751
| 7.025
| -18.503
| 12.386
| 2.669
| 3.467
| -8.118
| 15.835
| 0.008863
| 0.003108
| 0.002483
| 13,913.656
| 888.752
| 1,481.254
| 16,283.662
| 91.382
| 2.981
| 4.968
| 99.331
| 86.949
| 36.41
| 43.746
| 167.106
| -0.35141
| -0.238342
| 0.113068
| -0.294876
| 31,092.45286
| 272.472266
| -1,609.333236
| -1,600.28593
| -9.047307
| -1.336046
| 5.752094
| 3.542355
| 6.886209
| 0.008524
| 0.003052
| 0.002421
| -132.813722
| 2,670.154572
| -7,506.935143
| 3,360.31322
| -0.289848
| 0.039468
| 0.329316
|
CHEMBL10000
|
conf_00
|
[H]c1c([H])c(N([H])c2nc3c([H])c([H])c([H])c([H])c3c(=O)o2)c([H])c([H])c1I
| 363.970876
| 28
| 19
| 5
| 2
| 0
| 3
| 4
| 1
| false
| false
| -52.393036
| -45.173987
| -7.219049
| -52.18053
| -52.241437
| -1.362
| 0.292
| 0.02
| 1.394
| -14.034
| -36.284
| 0.606
| -4.581
| -2.685
| 13.428
| 0.027951
| 0.002706
| 0.002467
| 8,093.824
| 888.752
| 1,481.254
| 10,463.83
| 54.575
| 2.981
| 4.968
| 62.524
| 49.224
| 35.414
| 43.551
| 128.189
| -0.392061
| -0.285465
| 0.106596
| -0.338763
| 15,494.79776
| 200.975607
| -1,095.832353
| -1,090.450449
| -5.381904
| -0.349732
| 0.940967
| 0.138212
| 1.013328
| 0.027875
| 0.002163
| 0.002008
| -91.786777
| 1,456.814354
| -4,495.141648
| 2,034.299009
| -0.292609
| 0.000486
| 0.293095
|
CHEMBL10000
|
conf_01
|
[H]c1c([H])c(N([H])c2nc3c([H])c([H])c([H])c([H])c3c(=O)o2)c([H])c([H])c1I
| 363.970876
| 28
| 19
| 5
| 2
| 0
| 3
| 4
| 1
| false
| false
| -52.390438
| -45.173987
| -7.216451
| -52.177862
| -52.238782
| -3.286
| -0.335
| 4.834
| 5.855
| -13.951
| -1.048
| 12.015
| 9.792
| 0.195
| 1.936
| 0.040672
| 0.002526
| 0.002379
| 8,110.372
| 888.752
| 1,481.254
| 10,480.378
| 54.534
| 2.981
| 4.968
| 62.483
| 49.522
| 35.145
| 43.551
| 128.217
| -0.390105
| -0.285407
| 0.104697
| -0.337756
| 15,499.206955
| 201.005979
| -1,095.829486
| -1,090.450449
| -5.379037
| -1.619581
| -0.204607
| 3.319094
| 3.698823
| 0.037848
| 0.00195
| 0.001855
| -91.782165
| 1,454.364969
| -4,490.20234
| 2,031.807206
| -0.287145
| 0.000018
| 0.287163
|
CHEMBL10000
|
conf_02
|
[H]c1c([H])c(N([H])c2nc3c([H])c([H])c([H])c([H])c3c(=O)o2)c([H])c([H])c1I
| 363.970876
| 28
| 19
| 5
| 2
| 0
| 3
| 4
| 1
| false
| false
| -52.390439
| -45.173987
| -7.216452
| -52.177835
| -52.23881
| -2.963
| 1.505
| -4.824
| 5.857
| -12.878
| 4.733
| 10.618
| -9.563
| 2.61
| 2.26
| 0.040732
| 0.002526
| 0.002379
| 8,120.264
| 888.752
| 1,481.254
| 10,490.27
| 54.556
| 2.981
| 4.968
| 62.505
| 49.637
| 35.144
| 43.551
| 128.332
| -0.390105
| -0.285448
| 0.104657
| -0.337776
| 15,499.205806
| 201.006013
| -1,095.829443
| -1,090.450449
| -5.378994
| -1.401319
| 0.970282
| -3.281877
| 3.698088
| 0.039516
| 0.001957
| 0.001865
| -91.783356
| 1,454.422696
| -4,490.317834
| 2,031.866207
| -0.287146
| -0.000033
| 0.287113
|
CHEMBL100003
|
conf_00
|
[H]O/C(OC([H])([H])[H])=C1\C(C([H])([H])[H])=NC(C([H])([H])[H])=C(C(=O)OC([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[H]
| 281.162708
| 43
| 20
| 5
| 11
| 1
| 1
| 5
| 1
| false
| false
| -63.044635
| -53.625801
| -9.418834
| -62.664873
| -62.74019
| -4.793
| -0.892
| 0.956
| 4.97
| 29.019
| 4.478
| -8.898
| -11.014
| -3.925
| -20.121
| 0.017387
| 0.007241
| 0.006572
| 12,871.935
| 888.752
| 1,481.254
| 15,241.942
| 78.134
| 2.981
| 4.968
| 86.083
| 81.802
| 33.934
| 42.782
| 158.518
| -0.350243
| -0.270147
| 0.080096
| -0.310195
| 16,751.288449
| 195.140373
| -940.100277
| -932.95796
| -7.142316
| -4.986451
| -0.869709
| 2.092616
| 5.477238
| 0.017294
| 0.007228
| 0.006575
| -90.337873
| 1,704.654877
| -4,667.69184
| 2,113.309805
| -0.263692
| 0.011718
| 0.27541
|
CHEMBL100003
|
conf_01
|
[H]O/C(OC([H])([H])[H])=C1\C(C([H])([H])[H])=NC(C([H])([H])[H])=C(C(=O)OC([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[H]
| 281.162708
| 43
| 20
| 5
| 11
| 1
| 1
| 5
| 1
| false
| false
| -63.046078
| -53.625801
| -9.420277
| -62.665858
| -62.741229
| -1.975
| -0.948
| 0.912
| 2.374
| 14.229
| 1.508
| -2.952
| -1.676
| -5.737
| -11.278
| 0.014957
| 0.007412
| 0.006922
| 12,839.115
| 888.752
| 1,481.254
| 15,209.121
| 77.931
| 2.981
| 4.968
| 85.88
| 81.84
| 34.008
| 42.782
| 158.631
| -0.358269
| -0.272836
| 0.085433
| -0.315552
| 16,743.038762
| 195.09373
| -940.106856
| -932.95796
| -7.148896
| -2.005878
| -0.637186
| 1.954693
| 2.872347
| 0.014804
| 0.007389
| 0.006906
| -90.338003
| 1,694.175344
| -4,646.353256
| 2,102.44353
| -0.278259
| 0.011598
| 0.289857
|
CHEMBL100003
|
conf_02
|
[H]O/C(OC([H])([H])[H])=C1\C(C([H])([H])[H])=NC(C([H])([H])[H])=C(C(=O)OC([H])([H])C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])[H]
| 281.162708
| 43
| 20
| 5
| 11
| 1
| 1
| 5
| 1
| false
| false
| -63.045685
| -53.625801
| -9.419884
| -62.665993
| -62.741823
| -4.651
| -0.895
| 1.68
| 5.026
| 25.521
| 0.148
| -12.596
| -11.13
| -8.013
| -12.924
| 0.015851
| 0.007638
| 0.006402
| 12,978.45
| 888.752
| 1,481.254
| 15,348.456
| 78.33
| 2.981
| 4.968
| 86.279
| 82.819
| 33.999
| 42.782
| 159.599
| -0.352043
| -0.268895
| 0.083148
| -0.310469
| 16,750.932056
| 195.14097
| -940.102774
| -932.95796
| -7.144814
| -4.733677
| -0.468852
| 2.596254
| 5.41923
| 0.015744
| 0.007639
| 0.006389
| -90.335964
| 1,695.52343
| -4,649.406455
| 2,104.150352
| -0.269056
| 0.014352
| 0.283408
|
CHEMBL100004
|
conf_00
|
[H]O/C(OC([H])([H])C([H])([H])[H])=C1\C(C([H])([H])[H])=NC(C([H])([H])[H])=C(C(=O)OC([H])([H])C([H])([H])Sc2c([H])c([H])c([H])c([H])c2[H])[C@@]1([H])C([H])([H])[H]
| 375.150429
| 51
| 26
| 6
| 12
| 1
| 2
| 6
| 1
| false
| false
| -78.009245
| -66.525705
| -11.483539
| -77.573112
| -77.659095
| -6.628
| 0.168
| 2.814
| 7.203
| 13.223
| -5.233
| -9.217
| -3.183
| 3.113
| -4.005
| 0.012093
| 0.002612
| 0.002261
| 15,834.103
| 888.752
| 1,481.254
| 18,204.109
| 97.51
| 2.981
| 4.968
| 105.459
| 100.957
| 36.367
| 43.642
| 180.966
| -0.353439
| -0.283588
| 0.069851
| -0.318514
| 29,419.01276
| 265.673033
| -1,529.710027
| -1,520.925372
| -8.784655
| -6.228561
| 1.164321
| 2.815141
| 6.933659
| 0.012092
| 0.002591
| 0.002246
| -128.312742
| 2,455.485098
| -6,971.6783
| 3,114.833616
| -0.274412
| -0.002106
| 0.272307
|
CHEMBL100004
|
conf_01
|
[H]O/C(OC([H])([H])C([H])([H])[H])=C1\C(C([H])([H])[H])=NC(C([H])([H])[H])=C(C(=O)OC([H])([H])C([H])([H])Sc2c([H])c([H])c([H])c([H])c2[H])[C@@]1([H])C([H])([H])[H]
| 375.150429
| 51
| 26
| 6
| 12
| 1
| 2
| 6
| 1
| false
| false
| -78.010943
| -66.525705
| -11.485238
| -77.575161
| -77.659806
| -3.047
| 0.264
| 3.866
| 4.931
| 2.713
| -18.999
| 3.135
| -3.518
| 6.612
| -5.849
| 0.010136
| 0.005128
| 0.004545
| 15,686.449
| 888.752
| 1,481.254
| 18,056.456
| 97.501
| 2.981
| 4.968
| 105.451
| 99.329
| 35.179
| 43.642
| 178.15
| -0.353931
| -0.279964
| 0.073966
| -0.316947
| 29,443.036387
| 265.783125
| -1,529.713063
| -1,520.925372
| -8.787691
| -2.642508
| 1.279856
| 2.784882
| 4.046783
| 0.010116
| 0.005052
| 0.00448
| -128.321849
| 2,746.105978
| -7,553.488694
| 3,406.042319
| -0.266892
| 0.002737
| 0.269629
|
CHEMBL100004
|
conf_02
|
[H]O/C(OC([H])([H])C([H])([H])[H])=C1\C(C([H])([H])[H])=NC(C([H])([H])[H])=C(C(=O)OC([H])([H])C([H])([H])Sc2c([H])c([H])c([H])c([H])c2[H])[C@@]1([H])C([H])([H])[H]
| 375.150429
| 51
| 26
| 6
| 12
| 1
| 2
| 6
| 1
| false
| false
| -78.005742
| -66.525705
| -11.480036
| -77.570224
| -77.655954
| -6.461
| 4.176
| 2.567
| 8.112
| 5.208
| -19.153
| -10.177
| -8.493
| 5.614
| 4.968
| 0.008898
| 0.004425
| 0.003992
| 15,954.254
| 888.752
| 1,481.254
| 18,324.26
| 98.081
| 2.981
| 4.968
| 106.03
| 101.208
| 35.584
| 43.642
| 180.434
| -0.352218
| -0.276546
| 0.075672
| -0.314382
| 29,441.700311
| 265.769146
| -1,529.705118
| -1,520.925372
| -8.779746
| -5.761463
| 4.80038
| 3.319842
| 8.201186
| 0.008898
| 0.004371
| 0.003949
| -128.315943
| 2,648.994601
| -7,359.61958
| 3,309.281185
| -0.26736
| 0.008479
| 0.27584
|
CHEMBL100005
|
conf_02
|
[H]c1c([H])c(C([H])([H])[C@]([H])(C(=O)OC([H])([H])[H])c2c3c([H])c([H])c([H])c([H])c3nc3c([H])c([H])c([H])c([H])c23)c([H])c2c1OC([H])([H])O2
| 385.131408
| 48
| 29
| 5
| 5
| 1
| 5
| 5
| 0
| false
| false
| -80.294618
| -68.191537
| -12.103081
| -79.903792
| -79.981805
| 2.318
| -2.097
| 1.395
| 3.422
| -11.183
| 11.157
| 14.122
| 3.898
| -3.877
| -2.939
| 0.008664
| 0.004723
| 0.003824
| 13,518.505
| 888.752
| 1,481.254
| 15,888.511
| 89.2
| 2.981
| 4.968
| 97.149
| 84.884
| 35.588
| 43.72
| 164.191
| -0.36136
| -0.293061
| 0.068298
| -0.327211
| 30,460.483535
| 274.751815
| -1,280.302706
| -1,271.130885
| -9.171821
| 2.232262
| -1.68974
| 1.64424
| 3.246805
| 0.008647
| 0.004717
| 0.003817
| -123.306232
| 2,770.708763
| -7,250.024688
| 3,322.364334
| -0.276278
| -0.019839
| 0.256438
|
CHEMBL100005
|
conf_00
|
[H]c1c([H])c(C([H])([H])[C@]([H])(C(=O)OC([H])([H])[H])c2c3c([H])c([H])c([H])c([H])c3nc3c([H])c([H])c([H])c([H])c23)c([H])c2c1OC([H])([H])O2
| 385.131408
| 48
| 29
| 5
| 5
| 1
| 5
| 5
| 0
| false
| false
| -80.296418
| -68.191537
| -12.104881
| -79.905519
| -79.983566
| -0.816
| 0.765
| 1.195
| 1.636
| 4.318
| 9.82
| -0.873
| -5.353
| 9.714
| -3.445
| 0.009313
| 0.004965
| 0.004589
| 13,586.854
| 888.752
| 1,481.254
| 15,956.86
| 89.286
| 2.981
| 4.968
| 97.235
| 85.257
| 35.286
| 43.72
| 164.262
| -0.363016
| -0.294794
| 0.068221
| -0.328905
| 30,455.061977
| 274.727925
| -1,280.30511
| -1,271.130885
| -9.174226
| -0.587123
| 0.723901
| 1.289403
| 1.591008
| 0.009316
| 0.004954
| 0.00458
| -123.309302
| 2,840.175122
| -7,389.020379
| 3,391.897662
| -0.27525
| -0.021147
| 0.254103
|
CHEMBL100005
|
conf_01
|
[H]c1c([H])c(C([H])([H])[C@]([H])(C(=O)OC([H])([H])[H])c2c3c([H])c([H])c([H])c([H])c3nc3c([H])c([H])c([H])c([H])c23)c([H])c2c1OC([H])([H])O2
| 385.131408
| 48
| 29
| 5
| 5
| 1
| 5
| 5
| 0
| false
| false
| -80.296948
| -68.191537
| -12.105411
| -79.906017
| -79.98414
| -0.308
| 0.485
| 1.116
| 1.254
| 2.419
| 14.184
| -2.569
| -5.534
| 6.93
| 0.151
| 0.009158
| 0.004409
| 0.003725
| 13,556.467
| 888.752
| 1,481.254
| 15,926.473
| 89.236
| 2.981
| 4.968
| 97.185
| 85.076
| 35.628
| 43.72
| 164.424
| -0.363532
| -0.29527
| 0.068262
| -0.329401
| 30,455.327719
| 274.727884
| -1,280.307455
| -1,271.130885
| -9.17657
| 0.189152
| 0.441244
| 1.295676
| 1.381756
| 0.00916
| 0.004402
| 0.00372
| -123.30556
| 2,756.474193
| -7,221.38651
| 3,307.954668
| -0.280526
| -0.021616
| 0.258909
|
CHEMBL100010
|
conf_01
|
[H]c1c([H])c([H])c(C2=C(C(=O)OC([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]([H])(C2([H])[H])C3([H])[H])c([H])c1[H]
| 242.13068
| 36
| 18
| 2
| 3
| 2
| 3
| 2
| 0
| false
| false
| -51.591222
| -43.310646
| -8.280577
| -51.275771
| -51.336977
| -1.431
| -1.052
| 1.317
| 2.212
| 0.485
| -4.154
| 3.922
| 3.976
| 1.385
| -4.407
| 0.019705
| 0.01237
| 0.008719
| 8,477.505
| 888.752
| 1,481.254
| 10,847.511
| 56.574
| 2.981
| 4.968
| 64.523
| 53.486
| 32.996
| 42.337
| 128.82
| -0.382563
| -0.257754
| 0.124809
| -0.320158
| 13,562.233738
| 179.607696
| -770.202248
| -763.76782
| -6.434427
| -1.417204
| -0.444106
| 0.700524
| 1.642081
| 0.019608
| 0.012267
| 0.008648
| -76.098435
| 1,340.77196
| -3,707.556233
| 1,672.709355
| -0.306396
| 0.030075
| 0.336471
|
CHEMBL100010
|
conf_02
|
[H]c1c([H])c([H])c(C2=C(C(=O)OC([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]([H])(C2([H])[H])C3([H])[H])c([H])c1[H]
| 242.13068
| 36
| 18
| 2
| 3
| 2
| 3
| 2
| 0
| false
| false
| -51.591112
| -43.310646
| -8.280467
| -51.275634
| -51.336787
| -1.067
| -2.043
| -0.343
| 2.33
| 1.503
| -3.266
| -5.491
| 1.284
| -4.85
| 3.988
| 0.019773
| 0.012335
| 0.008801
| 8,486.846
| 888.752
| 1,481.254
| 10,856.852
| 56.595
| 2.981
| 4.968
| 64.544
| 53.385
| 32.986
| 42.337
| 128.708
| -0.382634
| -0.258343
| 0.124291
| -0.320489
| 13,564.231581
| 179.621898
| -770.202663
| -763.76782
| -6.434843
| -1.176835
| -1.18666
| -0.520346
| 1.75039
| 0.019632
| 0.012221
| 0.008727
| -76.097893
| 1,342.05981
| -3,710.132792
| 1,673.997296
| -0.305317
| 0.03022
| 0.335537
|
CHEMBL100010
|
conf_00
|
[H]c1c([H])c([H])c(C2=C(C(=O)OC([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]([H])(C2([H])[H])C3([H])[H])c([H])c1[H]
| 242.13068
| 36
| 18
| 2
| 3
| 2
| 3
| 2
| 0
| false
| false
| -51.592438
| -43.310646
| -8.281792
| -51.27704
| -51.337986
| 2.282
| -1.561
| -0.369
| 2.789
| -5.746
| 9.331
| 3.591
| 0.245
| -2.698
| 2.155
| 0.022437
| 0.011974
| 0.009184
| 8,456.001
| 888.752
| 1,481.254
| 10,826.007
| 56.572
| 2.981
| 4.968
| 64.521
| 53.087
| 32.848
| 42.337
| 128.272
| -0.385584
| -0.25726
| 0.128324
| -0.321422
| 13,555.728723
| 179.568628
| -770.204225
| -763.76782
| -6.436404
| 1.728144
| -0.928118
| -0.514756
| 2.028018
| 0.02225
| 0.011917
| 0.009131
| -76.099815
| 1,351.811052
| -3,729.358839
| 1,683.473187
| -0.309632
| 0.030386
| 0.340018
|
CHEMBL100013
|
conf_02
|
[H]c1nc(N([H])[H])c2c([H])c(C(=O)N3C([H])([H])c4c([H])c([H])c([H])c([H])c4C([H])([H])[C@@]3([H])C(=O)N([H])c3c([H])c([H])c(-c4c([H])c([H])c([H])c([H])c4S(=O)(=O)N([H])[H])c([H])c3[H])c([H])c([H])c2c1[H]
| 577.178375
| 69
| 42
| 10
| 7
| 1
| 6
| 6
| 3
| false
| false
| -116.463296
| -99.255524
| -17.207772
| -115.904233
| -116.006521
| -3.84
| -1.965
| 2.803
| 5.145
| 33.686
| -11.563
| -34.76
| 30.258
| 13
| 1.074
| 0.004367
| 0.001778
| 0.0014
| 21,296.224
| 888.752
| 1,481.254
| 23,666.23
| 139.361
| 2.981
| 4.968
| 147.31
| 132.119
| 38.238
| 44.925
| 215.283
| -0.356466
| -0.26555
| 0.090916
| -0.311008
| 68,249.327396
| 413.826649
| -2,206.498175
| -2,193.597218
| -12.900957
| -3.88302
| -1.631419
| 1.412808
| 4.442454
| 0.00434
| 0.001771
| 0.001395
| -193.366757
| 5,192.054536
| -13,344.598017
| 6,139.483016
| -0.272852
| 0.010915
| 0.283768
|
CHEMBL100013
|
conf_00
|
[H]c1nc(N([H])[H])c2c([H])c(C(=O)N3C([H])([H])c4c([H])c([H])c([H])c([H])c4C([H])([H])[C@@]3([H])C(=O)N([H])c3c([H])c([H])c(-c4c([H])c([H])c([H])c([H])c4S(=O)(=O)N([H])[H])c([H])c3[H])c([H])c([H])c2c1[H]
| 577.178375
| 69
| 42
| 10
| 7
| 1
| 6
| 6
| 3
| false
| false
| -116.449655
| -99.255524
| -17.194131
| -115.890979
| -115.994967
| 0.778
| 9.14
| -1.96
| 9.381
| 24.083
| -19.54
| -9.337
| 35.168
| 34.156
| -14.746
| 0.003908
| 0.001073
| 0.000935
| 21,445.181
| 888.752
| 1,481.254
| 23,815.187
| 139.829
| 2.981
| 4.968
| 147.778
| 134.683
| 39.252
| 44.925
| 218.86
| -0.366117
| -0.268149
| 0.097968
| -0.317133
| 68,221.712281
| 413.778812
| -2,206.488369
| -2,193.597218
| -12.891151
| 1.221407
| 8.474986
| -2.101801
| 8.816734
| 0.003879
| 0.001067
| 0.00093
| -193.362809
| 4,741.880877
| -12,442.486684
| 5,687.539219
| -0.283811
| 0.006606
| 0.290417
|
CHEMBL100013
|
conf_01
|
[H]c1nc(N([H])[H])c2c([H])c(C(=O)N3C([H])([H])c4c([H])c([H])c([H])c([H])c4C([H])([H])[C@@]3([H])C(=O)N([H])c3c([H])c([H])c(-c4c([H])c([H])c([H])c([H])c4S(=O)(=O)N([H])[H])c([H])c3[H])c([H])c([H])c2c1[H]
| 577.178375
| 69
| 42
| 10
| 7
| 1
| 6
| 6
| 3
| false
| false
| -116.455793
| -99.255524
| -17.200269
| -115.897031
| -116.001381
| -0.478
| 0.666
| -4.903
| 4.97
| 14.749
| 46.809
| 2.387
| 8.264
| 6.734
| -17.136
| 0.005604
| 0.001221
| 0.001192
| 21,514.504
| 888.752
| 1,481.254
| 23,884.51
| 139.709
| 2.981
| 4.968
| 147.658
| 136.172
| 38.524
| 44.925
| 219.621
| -0.369821
| -0.27063
| 0.099191
| -0.320225
| 68,229.305
| 413.778566
| -2,206.491972
| -2,193.597218
| -12.894754
| -0.359043
| 0.7996
| -4.312365
| 4.400541
| 0.005608
| 0.00122
| 0.001191
| -193.362796
| 5,015.742916
| -12,990.203939
| 5,961.399125
| -0.287143
| 0.004181
| 0.291324
|
CHEMBL100017
|
conf_00
|
[H]c1c([H])c([H])c(C([H])([H])OC(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)C([H])([H])N(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C2([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H]
| 451.210721
| 62
| 33
| 8
| 10
| 2
| 3
| 5
| 2
| false
| false
| -97.490153
| -82.898917
| -14.591236
| -96.961003
| -97.057803
| -3.228
| -3.347
| 0.826
| 4.722
| 19.459
| 16.9
| -13.743
| 17.482
| -3.717
| -5.715
| 0.006162
| 0.002924
| 0.002252
| 18,737.393
| 888.752
| 1,481.254
| 21,107.399
| 116.211
| 2.981
| 4.968
| 124.16
| 122.613
| 36.93
| 44.191
| 203.734
| -0.389268
| -0.290582
| 0.098687
| -0.339925
| 41,951.360312
| 315.295645
| -1,509.019613
| -1,497.975425
| -11.044188
| -2.481793
| -2.545418
| 1.057598
| 3.709038
| 0.00611
| 0.00291
| 0.002237
| -144.968586
| 3,490.042674
| -8,995.724658
| 4,141.686546
| -0.319002
| 0.02603
| 0.345032
|
CHEMBL100017
|
conf_01
|
[H]c1c([H])c([H])c(C([H])([H])OC(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)C([H])([H])N(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C2([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H]
| 451.210721
| 62
| 33
| 8
| 10
| 2
| 3
| 5
| 2
| false
| false
| -97.497062
| -82.898917
| -14.598145
| -96.96776
| -97.063012
| -1.563
| 1.304
| 3.609
| 4.144
| 19.95
| 21.013
| -11.203
| 7.171
| 2.248
| -8.746
| 0.008083
| 0.00252
| 0.002156
| 18,566.511
| 888.752
| 1,481.254
| 20,936.517
| 115.961
| 2.981
| 4.968
| 123.91
| 119.433
| 36.851
| 44.191
| 200.475
| -0.390617
| -0.276978
| 0.11364
| -0.333797
| 41,958.70692
| 315.31516
| -1,509.028729
| -1,497.975425
| -11.053305
| -0.891452
| 1.400334
| 3.566526
| 3.93392
| 0.008029
| 0.002509
| 0.002146
| -144.974292
| 3,517.332895
| -9,050.14252
| 4,168.814728
| -0.318641
| 0.038433
| 0.357074
|
CHEMBL100017
|
conf_02
|
[H]c1c([H])c([H])c(C([H])([H])OC(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)C([H])([H])N(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)C2([H])[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H]
| 451.210721
| 62
| 33
| 8
| 10
| 2
| 3
| 5
| 2
| false
| false
| -97.488796
| -82.898917
| -14.58988
| -96.96002
| -97.058481
| -0.323
| -0.353
| -4.115
| 4.142
| -8.245
| -6.433
| -14.98
| 20.495
| 9.762
| 23.225
| 0.005806
| 0.00185
| 0.001477
| 18,874.114
| 888.752
| 1,481.254
| 21,244.12
| 116.482
| 2.981
| 4.968
| 124.431
| 125.176
| 37.862
| 44.191
| 207.229
| -0.389316
| -0.287397
| 0.101919
| -0.338356
| 41,990.711991
| 315.436593
| -1,509.015532
| -1,497.975425
| -11.040107
| -0.291499
| 0.034152
| -3.282528
| 3.295623
| 0.00579
| 0.001849
| 0.001475
| -144.967203
| 3,260.988173
| -8,537.820219
| 3,912.834138
| -0.318522
| 0.025585
| 0.344107
|
CHEMBL100020
|
conf_00
|
[H]c1c([H])c([H])c(C(=O)N([H])C(=S)N([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C([H])([H])N(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H]
| 381.187483
| 54
| 27
| 5
| 6
| 0
| 3
| 3
| 2
| false
| false
| -76.992961
| -64.808091
| -12.18487
| -76.521272
| -76.603247
| 2.78
| -1.606
| 2.897
| 4.325
| 29.157
| -1.367
| -8.433
| 14.356
| 11.052
| -20.723
| 0.012666
| 0.001637
| 0.001545
| 14,311.707
| 888.752
| 1,481.254
| 16,681.713
| 92.662
| 2.981
| 4.968
| 100.611
| 91.679
| 37.164
| 43.69
| 172.532
| -0.34709
| -0.288399
| 0.058691
| -0.317601
| 33,802.572084
| 287.917301
| -1,491.069698
| -1,481.641351
| -9.428347
| 2.791788
| -1.150492
| 2.493658
| 3.916126
| 0.012544
| 0.001617
| 0.001527
| -127.799267
| 2,382.284705
| -6,765.768603
| 3,020.256388
| -0.289296
| -0.000877
| 0.28842
|
CHEMBL100020
|
conf_01
|
[H]c1c([H])c([H])c(C(=O)N([H])C(=S)N([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C([H])([H])N(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H]
| 381.187483
| 54
| 27
| 5
| 6
| 0
| 3
| 3
| 2
| false
| false
| -76.989383
| -64.808091
| -12.181292
| -76.517311
| -76.598419
| 3.553
| 1.754
| -0.879
| 4.059
| 13.009
| 5.537
| -10.382
| 12.852
| 15.423
| -2.627
| 0.008192
| 0.003203
| 0.002724
| 14,223.242
| 888.752
| 1,481.254
| 16,593.249
| 92.582
| 2.981
| 4.968
| 100.531
| 90.651
| 36.367
| 43.69
| 170.707
| -0.344324
| -0.28835
| 0.055974
| -0.316337
| 33,806.74957
| 287.938677
| -1,491.068794
| -1,481.641351
| -9.427443
| 3.436584
| 1.635955
| -0.293231
| 3.817387
| 0.008147
| 0.003178
| 0.002712
| -127.801137
| 2,600.397808
| -7,202.160333
| 3,238.54391
| -0.2863
| -0.002275
| 0.284025
|
CHEMBL100020
|
conf_02
|
[H]c1c([H])c([H])c(C(=O)N([H])C(=S)N([H])C([H])([H])C([H])([H])C2([H])C([H])([H])C([H])([H])N(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H]
| 381.187483
| 54
| 27
| 5
| 6
| 0
| 3
| 3
| 2
| false
| false
| -76.987864
| -64.808091
| -12.179773
| -76.516174
| -76.598422
| 2.056
| -1.558
| -3.673
| 4.488
| 35.131
| -4.592
| -9.597
| -1.476
| -8.229
| -25.535
| 0.014938
| 0.00189
| 0.00173
| 14,393.17
| 888.752
| 1,481.254
| 16,763.176
| 92.748
| 2.981
| 4.968
| 100.697
| 92.669
| 36.746
| 43.69
| 173.105
| -0.34385
| -0.286007
| 0.057842
| -0.314929
| 33,788.946767
| 287.859101
| -1,491.060385
| -1,481.641351
| -9.419033
| 2.031787
| -1.403436
| -3.020223
| 3.901223
| 0.014592
| 0.00187
| 0.001708
| -127.802715
| 2,439.847367
| -6,880.939121
| 3,077.878289
| -0.284145
| 0.001703
| 0.285848
|
CHEMBL100029
|
conf_02
|
[H]c1c([H])c([H])c(-c2c(C([H])([H])C(=O)N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c3c([H])c([H])c([H])c([H])c3n2[H])c([H])c1[H]
| 318.173213
| 46
| 24
| 3
| 3
| 0
| 4
| 1
| 1
| false
| false
| -66.142124
| -55.2951
| -10.847024
| -65.742347
| -65.813407
| 2.137
| -2.821
| -1.215
| 3.742
| 18.637
| 5.919
| -11.163
| -4.685
| 1.082
| -7.475
| 0.009194
| 0.005835
| 0.003898
| 11,346.835
| 888.752
| 1,481.254
| 13,716.841
| 76.677
| 2.981
| 4.968
| 84.626
| 71.108
| 35.3
| 43.151
| 149.559
| -0.348921
| -0.240304
| 0.108617
| -0.294613
| 24,255.083159
| 244.256587
| -997.220303
| -988.836443
| -8.38386
| 1.440278
| -2.397156
| -1.614596
| 3.229191
| 0.009157
| 0.005705
| 0.003836
| -99.386588
| 1,968.251156
| -5,261.850209
| 2,395.802299
| -0.264223
| 0.032821
| 0.297044
|
CHEMBL100029
|
conf_00
|
[H]c1c([H])c([H])c(-c2c(C([H])([H])C(=O)N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c3c([H])c([H])c([H])c([H])c3n2[H])c([H])c1[H]
| 318.173213
| 46
| 24
| 3
| 3
| 0
| 4
| 1
| 1
| false
| false
| -66.150852
| -55.2951
| -10.855752
| -65.75088
| -65.820425
| -2.821
| 3.945
| -3.124
| 5.769
| 9.985
| 10.025
| -8.762
| -5.201
| 7.421
| -1.223
| 0.009691
| 0.006651
| 0.004583
| 11,114.246
| 888.752
| 1,481.254
| 13,484.252
| 76.423
| 2.981
| 4.968
| 84.372
| 68.262
| 34.957
| 43.151
| 146.369
| -0.357821
| -0.24991
| 0.107912
| -0.303866
| 24,222.603973
| 244.090758
| -997.231584
| -988.836443
| -8.395142
| -2.931929
| 3.196669
| -3.055476
| 5.305736
| 0.009539
| 0.006597
| 0.004546
| -99.393218
| 2,023.408562
| -5,371.405273
| 2,450.199024
| -0.272252
| 0.023568
| 0.29582
|
CHEMBL100029
|
conf_01
|
[H]c1c([H])c([H])c(-c2c(C([H])([H])C(=O)N3C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])c3c([H])c([H])c([H])c([H])c3n2[H])c([H])c1[H]
| 318.173213
| 46
| 24
| 3
| 3
| 0
| 4
| 1
| 1
| false
| false
| -66.148521
| -55.2951
| -10.853421
| -65.748404
| -65.817886
| -0.498
| 3.993
| -1.464
| 4.282
| 10.511
| 3.885
| -12.772
| 2.401
| -1.584
| 2.261
| 0.012747
| 0.006626
| 0.00577
| 11,148.091
| 888.752
| 1,481.254
| 13,518.097
| 76.405
| 2.981
| 4.968
| 84.354
| 68.626
| 34.46
| 43.151
| 146.236
| -0.358416
| -0.246643
| 0.111773
| -0.302529
| 24,225.839439
| 244.109175
| -997.230035
| -988.836443
| -8.393592
| -0.688364
| 3.202873
| -1.565983
| 3.631053
| 0.012515
| 0.006575
| 0.005736
| -99.398368
| 2,099.975428
| -5,524.899418
| 2,527.137443
| -0.273477
| 0.026298
| 0.299775
|
CHEMBL10003
|
conf_00
|
[H]c1c([H])c([H])c(C([H])([H])C([H])([H])N([H])c2nc3c([H])c([H])c([H])c([H])c3c(=O)o2)c(I)c1[H]
| 392.002176
| 34
| 21
| 5
| 4
| 0
| 3
| 4
| 1
| false
| false
| -58.723087
| -50.33451
| -8.388577
| -58.451773
| -58.516729
| -1.25
| -6.057
| 0.379
| 6.197
| 0.149
| 0.877
| -19.536
| 4.367
| 3.777
| 19.387
| 0.013324
| 0.006522
| 0.005893
| 9,529.978
| 888.752
| 1,481.254
| 11,899.984
| 63.835
| 2.981
| 4.968
| 71.784
| 58.531
| 34.41
| 43.772
| 136.713
| -0.385447
| -0.275872
| 0.109575
| -0.33066
| 19,617.456988
| 224.136805
| -1,174.384865
| -1,168.056619
| -6.328246
| -1.471715
| -3.752185
| -0.292636
| 4.041098
| 0.01208
| 0.005494
| 0.004869
| -100.178078
| 1,982.835554
| -5,651.764693
| 2,594.755941
| -0.285153
| 0.013445
| 0.298598
|
CHEMBL10003
|
conf_01
|
[H]c1c([H])c([H])c(C([H])([H])C([H])([H])N([H])c2nc3c([H])c([H])c([H])c([H])c3c(=O)o2)c(I)c1[H]
| 392.002176
| 34
| 21
| 5
| 4
| 0
| 3
| 4
| 1
| false
| false
| -58.716733
| -50.33451
| -8.382223
| -58.445464
| -58.512187
| -2.887
| -1.428
| 4.771
| 5.757
| -7.914
| -3.568
| 9.612
| 3.701
| 0.922
| -1.698
| 0.015691
| 0.003046
| 0.00258
| 9,752.632
| 888.752
| 1,481.254
| 12,122.638
| 64.205
| 2.981
| 4.968
| 72.154
| 60.834
| 35.825
| 43.772
| 140.43
| -0.388247
| -0.275948
| 0.112299
| -0.332098
| 19,611.532575
| 224.10588
| -1,174.38373
| -1,168.056619
| -6.327111
| -2.510416
| -0.770837
| 2.46872
| 3.604297
| 0.013516
| 0.002718
| 0.002286
| -100.16179
| 1,745.863682
| -5,177.239496
| 2,357.177963
| -0.296176
| 0.009526
| 0.305702
|
CHEMBL10003
|
conf_02
|
[H]c1c([H])c([H])c(C([H])([H])C([H])([H])N([H])c2nc3c([H])c([H])c([H])c([H])c3c(=O)o2)c(I)c1[H]
| 392.002176
| 34
| 21
| 5
| 4
| 0
| 3
| 4
| 1
| false
| false
| -58.717232
| -50.33451
| -8.382722
| -58.446006
| -58.512754
| -1.332
| -1.479
| 1.065
| 2.259
| 18.683
| -18.972
| -14.001
| -12.737
| -14.502
| -4.682
| 0.017176
| 0.002923
| 0.0026
| 9,720.453
| 888.752
| 1,481.254
| 12,090.459
| 64.109
| 2.981
| 4.968
| 72.058
| 60.942
| 35.769
| 43.772
| 140.483
| -0.387936
| -0.275778
| 0.112158
| -0.331857
| 19,605.565906
| 224.069742
| -1,174.384549
| -1,168.056619
| -6.32793
| -1.355576
| -1.898643
| -0.300445
| 2.352169
| 0.016521
| 0.002587
| 0.002325
| -100.162992
| 1,755.867532
| -5,197.141624
| 2,367.077208
| -0.29445
| 0.010874
| 0.305324
|
CHEMBL100031
|
conf_00
|
[H]c1c([H])c([H])c(N2C([H])([H])C([H])([H])N(C([H])([H])c3nnc4nc(N([H])[H])nc(N([H])[H])c4n3)C([H])([H])C2([H])[H])c([H])c1[H]
| 337.176342
| 44
| 25
| 9
| 5
| 0
| 4
| 9
| 2
| false
| false
| -70.265618
| -59.621332
| -10.644286
| -69.897455
| -69.970578
| 4.427
| -4.023
| -1.482
| 6.163
| 18.075
| -6.293
| -8.942
| 12.813
| -2.736
| -9.133
| 0.015622
| 0.003642
| 0.003377
| 12,160.832
| 888.752
| 1,481.254
| 14,530.838
| 80.714
| 2.981
| 4.968
| 88.663
| 75.192
| 35.384
| 43.323
| 153.899
| -0.328885
| -0.307294
| 0.021591
| -0.318089
| 23,583.788924
| 237.988269
| -1,112.723021
| -1,105.018704
| -7.704317
| 4.338877
| -3.856202
| -1.117755
| 5.911474
| 0.015356
| 0.003569
| 0.003302
| -107.746079
| 2,153.64318
| -5,789.620521
| 2,631.03654
| -0.253953
| -0.026702
| 0.227251
|
CHEMBL100031
|
conf_01
|
[H]c1c([H])c([H])c(N2C([H])([H])C([H])([H])N(C([H])([H])c3nnc4nc(N([H])[H])nc(N([H])[H])c4n3)C([H])([H])C2([H])[H])c([H])c1[H]
| 337.176342
| 44
| 25
| 9
| 5
| 0
| 4
| 9
| 2
| false
| false
| -70.261265
| -59.621332
| -10.639933
| -69.893461
| -69.967174
| -1.042
| -3.98
| 3.017
| 5.102
| 1.971
| -22.37
| -5.992
| 25.282
| 1.679
| 4.021
| 0.013312
| 0.004793
| 0.003816
| 12,306.479
| 888.752
| 1,481.254
| 14,676.486
| 81.041
| 2.981
| 4.968
| 88.99
| 76.669
| 35.149
| 43.323
| 155.141
| -0.333251
| -0.308361
| 0.02489
| -0.320776
| 23,596.261072
| 238.055993
| -1,112.718108
| -1,105.018704
| -7.699404
| -0.892364
| -3.514214
| 2.841783
| 4.606706
| 0.01324
| 0.004645
| 0.003726
| -107.746304
| 2,205.145904
| -5,891.769719
| 2,681.690333
| -0.259763
| -0.02809
| 0.231673
|
CHEMBL100031
|
conf_02
|
[H]c1c([H])c([H])c(N2C([H])([H])C([H])([H])N(C([H])([H])c3nnc4nc(N([H])[H])nc(N([H])[H])c4n3)C([H])([H])C2([H])[H])c([H])c1[H]
| 337.176342
| 44
| 25
| 9
| 5
| 0
| 4
| 9
| 2
| false
| false
| -70.268958
| -59.621332
| -10.647626
| -69.901798
| -69.975161
| 0.313
| -3.66
| 3.645
| 5.175
| -4.394
| -14.335
| -0.565
| 29.53
| 4.591
| 4.959
| 0.019116
| 0.002782
| 0.002593
| 12,223.396
| 888.752
| 1,481.254
| 14,593.403
| 80.874
| 2.981
| 4.968
| 88.823
| 75.369
| 35.714
| 43.323
| 154.406
| -0.335124
| -0.307053
| 0.028071
| -0.321089
| 23,612.487952
| 238.131388
| -1,112.731897
| -1,105.018704
| -7.713193
| 0.032331
| -3.477329
| 3.429607
| 4.884165
| 0.019052
| 0.002714
| 0.002534
| -107.734452
| 2,073.92121
| -5,629.517963
| 2,550.63169
| -0.272098
| -0.025302
| 0.246795
|
CHEMBL100033
|
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
| -113.702402
| -96.74954
| -16.952862
| -113.048158
| -113.159616
| -0.76
| 4.008
| 2.862
| 4.983
| -3.034
| -0.108
| 6.855
| -8.625
| 10.12
| -3.821
| 0.005235
| 0.001873
| 0.001682
| 23,387.366
| 888.752
| 1,481.254
| 25,757.373
| 141.687
| 2.981
| 4.968
| 149.636
| 152.178
| 37.824
| 44.581
| 234.584
| -0.370411
| -0.248656
| 0.121755
| -0.309534
| 54,994.922622
| 356.29045
| -1,724.234901
| -1,711.3231
| -12.911801
| -0.950493
| 3.919059
| 2.381025
| 4.683134
| 0.005152
| 0.001851
| 0.001656
| -165.451141
| 4,326.031182
| -10,958.407566
| 5,073.668833
| -0.288369
| 0.0367
| 0.325069
|
CHEMBL100033
|
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
| -113.696079
| -96.74954
| -16.946539
| -113.042242
| -113.155377
| 2.303
| 2.135
| 6.85
| 7.535
| -12.482
| 3.814
| 9.81
| -14.598
| -1.69
| 2.671
| 0.005871
| 0.001537
| 0.001318
| 23,544.866
| 888.752
| 1,481.254
| 25,914.872
| 141.978
| 2.981
| 4.968
| 149.927
| 155.383
| 38.148
| 44.581
| 238.112
| -0.373333
| -0.252179
| 0.121154
| -0.312756
| 54,988.538695
| 356.264014
| -1,724.224757
| -1,711.3231
| -12.901657
| 1.800348
| 2.341413
| 6.462631
| 7.105566
| 0.005849
| 0.001517
| 0.001304
| -165.445977
| 4,203.771739
| -10,712.866032
| 4,950.388002
| -0.295231
| 0.030288
| 0.325519
|
CHEMBL100033
|
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
| -113.696002
| -96.74954
| -16.946461
| -113.042114
| -113.155919
| 2.986
| 4.064
| 5.614
| 7.548
| -11.776
| 7.04
| 4.885
| -16.67
| -0.082
| 6.891
| 0.00592
| 0.00151
| 0.00131
| 23,606.564
| 888.752
| 1,481.254
| 25,976.57
| 142.007
| 2.981
| 4.968
| 149.956
| 156.779
| 38.164
| 44.581
| 239.524
| -0.373399
| -0.253523
| 0.119876
| -0.313461
| 54,994.47159
| 356.28612
| -1,724.224016
| -1,711.3231
| -12.900916
| 2.47329
| 4.249483
| 5.093729
| 7.079643
| 0.005888
| 0.00149
| 0.001295
| -165.448426
| 4,196.618744
| -10,698.512569
| 4,943.190546
| -0.294652
| 0.028873
| 0.323525
|
CHEMBL100034
|
conf_00
|
[H]O[C@]([H])(C([H])([H])N(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)c1nc2c([H])c([H])c([H])c([H])c2c([H])c1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
| 604.337319
| 88
| 44
| 11
| 20
| 3
| 3
| 6
| 5
| false
| false
| -131.087871
| -110.965002
| -20.122869
| -130.31656
| -130.435825
| 0.6
| -4.425
| -0.643
| 4.512
| 35.144
| -2.03
| -20.676
| -20.326
| -3.494
| -14.468
| 0.003777
| 0.001559
| 0.001305
| 26,127.646
| 888.752
| 1,481.254
| 28,497.652
| 164.207
| 2.981
| 4.968
| 172.156
| 167.368
| 38.583
| 45.062
| 251.013
| -0.36893
| -0.293995
| 0.074936
| -0.331462
| 79,251.429509
| 431.976261
| -1,986.754702
| -1,971.464862
| -15.28984
| 1.552856
| -4.277604
| -0.829989
| 4.625813
| 0.003768
| 0.001523
| 0.001281
| -192.823145
| 5,764.481538
| -14,180.700168
| 6,622.385712
| -0.299638
| -0.01824
| 0.281398
|
CHEMBL100034
|
conf_01
|
[H]O[C@]([H])(C([H])([H])N(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)c1nc2c([H])c([H])c([H])c([H])c2c([H])c1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
| 604.337319
| 88
| 44
| 11
| 20
| 3
| 3
| 6
| 5
| false
| false
| -131.077856
| -110.965002
| -20.112855
| -130.306921
| -130.427882
| 2.562
| -1.319
| 1.779
| 3.388
| 45.722
| 16.373
| -24.362
| -5.434
| -2.435
| -21.36
| 0.003888
| 0.001169
| 0.001087
| 26,444.802
| 888.752
| 1,481.254
| 28,814.809
| 164.819
| 2.981
| 4.968
| 172.768
| 170.499
| 39.022
| 45.062
| 254.583
| -0.37285
| -0.294791
| 0.078058
| -0.333821
| 79,246.690922
| 432.001093
| -1,986.749535
| -1,971.464862
| -15.284673
| 3.303662
| -0.592289
| 1.698595
| 3.761677
| 0.003875
| 0.001144
| 0.001065
| -192.798578
| 5,504.164102
| -13,659.581514
| 6,361.557809
| -0.310395
| -0.017973
| 0.292422
|
CHEMBL100034
|
conf_02
|
[H]O[C@]([H])(C([H])([H])N(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)c1nc2c([H])c([H])c([H])c([H])c2c([H])c1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
| 604.337319
| 88
| 44
| 11
| 20
| 3
| 3
| 6
| 5
| false
| false
| -131.0777
| -110.965002
| -20.112699
| -130.307531
| -130.429987
| 6.842
| -0.691
| 5.233
| 8.641
| -11.596
| 12.819
| -2.797
| -29.475
| 7.347
| 14.392
| 0.003238
| 0.00159
| 0.001308
| 26,871.701
| 888.752
| 1,481.254
| 29,241.708
| 166.128
| 2.981
| 4.968
| 174.077
| 173.954
| 38.714
| 45.062
| 257.729
| -0.348389
| -0.296671
| 0.051718
| -0.32253
| 79,339.717077
| 432.269633
| -1,986.745143
| -1,971.464862
| -15.280281
| 6.982357
| -0.382764
| 4.826299
| 8.496645
| 0.003231
| 0.001569
| 0.001293
| -192.807455
| 5,653.352135
| -13,958.628874
| 6,511.42948
| -0.28545
| -0.019328
| 0.266122
|
CHEMBL100035
|
conf_00
|
[H]ON([H])C(=O)/C(=C(\[H])c1c([H])c([H])c(N([H])S(=O)(=O)c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H])C([H])([H])[H]
| 332.083078
| 39
| 23
| 7
| 7
| 0
| 2
| 4
| 3
| false
| false
| -67.696635
| -58.416999
| -9.279636
| -67.383921
| -67.458518
| -3.182
| -4.435
| 3.746
| 6.621
| -14.55
| 28.837
| -0.116
| 15.901
| 3.727
| 14.666
| 0.017382
| 0.002983
| 0.002719
| 12,437.129
| 888.752
| 1,481.254
| 14,807.135
| 79.285
| 2.981
| 4.968
| 87.234
| 78.033
| 35.692
| 43.279
| 157.003
| -0.381235
| -0.275219
| 0.106017
| -0.328227
| 21,382.050307
| 230.803035
| -1,426.586418
| -1,419.732956
| -6.853462
| -3.14038
| -3.849086
| 3.246274
| 5.934285
| 0.017028
| 0.002968
| 0.00271
| -116.283713
| 1,974.977836
| -5,872.802568
| 2,587.548786
| -0.295497
| 0.006381
| 0.301878
|
CHEMBL100035
|
conf_01
|
[H]ON([H])C(=O)/C(=C(\[H])c1c([H])c([H])c(N([H])S(=O)(=O)c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H])C([H])([H])[H]
| 332.083078
| 39
| 23
| 7
| 7
| 0
| 2
| 4
| 3
| false
| false
| -67.697527
| -58.416999
| -9.280528
| -67.384569
| -67.458985
| -1.398
| -0.724
| -3.106
| 3.482
| -8.644
| 31.816
| 2.188
| 26.621
| -18.662
| 6.456
| 0.016764
| 0.003453
| 0.003169
| 12,349.899
| 888.752
| 1,481.254
| 14,719.905
| 78.992
| 2.981
| 4.968
| 86.941
| 77.911
| 35.43
| 43.279
| 156.62
| -0.383626
| -0.278848
| 0.104778
| -0.331237
| 21,367.544584
| 230.739058
| -1,426.589082
| -1,419.732956
| -6.856126
| -1.280575
| -0.387761
| -2.829663
| 3.130052
| 0.016468
| 0.003435
| 0.003143
| -116.286676
| 2,018.205744
| -5,959.081176
| 2,630.600977
| -0.298958
| 0.001156
| 0.300114
|
CHEMBL100035
|
conf_02
|
[H]ON([H])C(=O)/C(=C(\[H])c1c([H])c([H])c(N([H])S(=O)(=O)c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H])C([H])([H])[H]
| 332.083078
| 39
| 23
| 7
| 7
| 0
| 2
| 4
| 3
| false
| false
| -67.695153
| -58.416999
| -9.278154
| -67.382476
| -67.457323
| -2.702
| -0.646
| -4.509
| 5.296
| -15.867
| 34.94
| 9.067
| 9.275
| -12.452
| 6.8
| 0.016723
| 0.003158
| 0.002835
| 12,493.368
| 888.752
| 1,481.254
| 14,863.374
| 79.323
| 2.981
| 4.968
| 87.272
| 78.619
| 35.632
| 43.279
| 157.53
| -0.38202
| -0.274596
| 0.107425
| -0.328308
| 21,384.765344
| 230.81736
| -1,426.584631
| -1,419.732956
| -6.851676
| -2.59393
| -0.324308
| -3.868615
| 4.669029
| 0.016258
| 0.003149
| 0.002816
| -116.282574
| 1,985.714156
| -5,894.282834
| 2,598.293576
| -0.295774
| 0.008417
| 0.304191
|
CHEMBL100039
|
conf_01
|
[H]O[C@]([H])(C([H])([H])N(C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
| 597.352634
| 90
| 43
| 11
| 18
| 3
| 2
| 6
| 5
| false
| false
| -131.64178
| -111.513936
| -20.127843
| -130.844123
| -130.968107
| -2.526
| -3.352
| 2.633
| 4.955
| 17.015
| -1.525
| -5.492
| 18.299
| 16.285
| -11.523
| 0.003292
| 0.002128
| 0.001813
| 27,398.519
| 888.752
| 1,481.254
| 29,768.525
| 169.339
| 2.981
| 4.968
| 177.288
| 177.835
| 38.084
| 45.027
| 260.946
| -0.375927
| -0.228931
| 0.146996
| -0.302429
| 77,645.673561
| 424.57921
| -1,970.950851
| -1,955.628503
| -15.322347
| -1.977029
| -2.803863
| 2.723402
| 4.380321
| 0.003264
| 0.002109
| 0.001807
| -190.939871
| 5,884.621078
| -14,400.814723
| 6,736.284925
| -0.304635
| 0.05482
| 0.359456
|
CHEMBL100039
|
conf_02
|
[H]O[C@]([H])(C([H])([H])N(C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
| 597.352634
| 90
| 43
| 11
| 18
| 3
| 2
| 6
| 5
| false
| false
| -131.642506
| -111.513936
| -20.128569
| -130.845187
| -130.969001
| 6.806
| -0.008
| 3.096
| 7.478
| 3.552
| 16.041
| -2.484
| -14.5
| -2.803
| -1.068
| 0.003895
| 0.001409
| 0.001175
| 27,117.62
| 888.752
| 1,481.254
| 29,487.626
| 168.01
| 2.981
| 4.968
| 175.959
| 176.804
| 38.757
| 45.027
| 260.588
| -0.356439
| -0.24298
| 0.113459
| -0.29971
| 77,747.462928
| 424.854207
| -1,970.9569
| -1,955.628503
| -15.328397
| 6.793062
| 0.18669
| 2.901656
| 7.389191
| 0.00385
| 0.001397
| 0.001163
| -190.940471
| 5,511.890801
| -13,655.361594
| 6,363.545969
| -0.293964
| 0.049929
| 0.343892
|
CHEMBL100039
|
conf_00
|
[H]O[C@]([H])(C([H])([H])N(C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)OC([H])([H])c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C(=O)N([H])[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
| 597.352634
| 90
| 43
| 11
| 18
| 3
| 2
| 6
| 5
| false
| false
| -131.642793
| -111.513936
| -20.128857
| -130.845511
| -130.96828
| 6.923
| -0.076
| 3.124
| 7.597
| 3.113
| 17.151
| -1.769
| -13.257
| -1.997
| -1.344
| 0.003851
| 0.001373
| 0.001152
| 27,067.337
| 888.752
| 1,481.254
| 29,437.343
| 167.978
| 2.981
| 4.968
| 175.928
| 174.548
| 38.814
| 45.027
| 258.389
| -0.356254
| -0.242921
| 0.113333
| -0.299587
| 77,745.904012
| 424.849318
| -1,970.956693
| -1,955.628503
| -15.32819
| 6.91847
| 0.118156
| 2.954353
| 7.523789
| 0.003811
| 0.001361
| 0.00114
| -190.93992
| 5,488.659003
| -13,608.950266
| 6,340.365808
| -0.293565
| 0.049596
| 0.343162
|
CHEMBL10004
|
conf_00
|
[H]Oc1nc2c([H])c([H])c(-c3sc4c([H])c([H])c([H])c([H])c4c3[H])c([H])c2c(O[H])c1C(=O)N([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])n2nnnc2[H])c([H])c1[H]
| 594.204924
| 73
| 43
| 11
| 14
| 0
| 6
| 10
| 3
| false
| false
| -120.92636
| -103.041796
| -17.884564
| -120.32528
| -120.431459
| 6.262
| -1.698
| 1.07
| 6.577
| 27.042
| -4.914
| -21.011
| -4.859
| -8.265
| -6.031
| 0.006527
| 0.000978
| 0.00092
| 21,921.392
| 888.752
| 1,481.254
| 24,291.399
| 141.335
| 2.981
| 4.968
| 149.284
| 139.608
| 38.851
| 45.012
| 223.471
| -0.365139
| -0.274796
| 0.090343
| -0.319968
| 71,393.583443
| 419.275504
| -2,263.029418
| -2,249.627113
| -13.402305
| 6.945627
| -0.970813
| 0.860087
| 7.065689
| 0.006401
| 0.000958
| 0.0009
| -198.697767
| 5,148.907462
| -13,333.457806
| 6,120.291499
| -0.268971
| 0.001995
| 0.270966
|
CHEMBL10004
|
conf_01
|
[H]Oc1nc2c([H])c([H])c(-c3sc4c([H])c([H])c([H])c([H])c4c3[H])c([H])c2c(O[H])c1C(=O)N([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])n2nnnc2[H])c([H])c1[H]
| 594.204924
| 73
| 43
| 11
| 14
| 0
| 6
| 10
| 3
| false
| false
| -120.921478
| -103.041796
| -17.879682
| -120.320384
| -120.42613
| 2.933
| -6.911
| -3.54
| 8.301
| -7.597
| 2.179
| -17.893
| 10.277
| 9.335
| 25.49
| 0.004494
| 0.001594
| 0.001334
| 22,078.985
| 888.752
| 1,481.254
| 24,448.991
| 142.325
| 2.981
| 4.968
| 150.274
| 139.183
| 38.367
| 45.012
| 222.562
| -0.370263
| -0.277253
| 0.09301
| -0.323758
| 71,418.887501
| 419.364016
| -2,263.014928
| -2,249.627113
| -13.387815
| 2.512305
| -6.065103
| -2.988092
| 7.212895
| 0.004292
| 0.001593
| 0.001316
| -198.698219
| 5,389.2167
| -13,814.269759
| 6,360.812033
| -0.274483
| -0.001271
| 0.273211
|
CHEMBL10004
|
conf_02
|
[H]Oc1nc2c([H])c([H])c(-c3sc4c([H])c([H])c([H])c([H])c4c3[H])c([H])c2c(O[H])c1C(=O)N([H])c1c([H])c([H])c(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])n2nnnc2[H])c([H])c1[H]
| 594.204924
| 73
| 43
| 11
| 14
| 0
| 6
| 10
| 3
| false
| false
| -120.919692
| -103.041796
| -17.877896
| -120.318825
| -120.42763
| 0.422
| -5.154
| 1.426
| 5.365
| -0.702
| -63.587
| -9.589
| -28.585
| 0.511
| 10.29
| 0.007218
| 0.000519
| 0.000513
| 22,191.716
| 888.752
| 1,481.254
| 24,561.722
| 141.424
| 2.981
| 4.968
| 149.373
| 144.027
| 39.96
| 45.012
| 228.999
| -0.365496
| -0.279668
| 0.085828
| -0.322582
| 71,388.452207
| 419.274693
| -2,263.019822
| -2,249.627113
| -13.392709
| 0.803727
| -5.191679
| 0.73102
| 5.30414
| 0.007181
| 0.000513
| 0.000507
| -198.687719
| 4,523.174187
| -12,081.509741
| 5,494.059975
| -0.275757
| -0.003806
| 0.271951
|
CHEMBL100040
|
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)[C@]([H])(N([H])C(=O)C(F)(F)F)C([H])([H])S(=O)(=O)c1c([H])c([H])c(F)c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
| 730.24819
| 91
| 49
| 16
| 13
| 6
| 4
| 8
| 4
| false
| false
| -153.686186
| -133.504268
| -20.181918
| -152.924015
| -153.056713
| 0.981
| 0.745
| -0.457
| 1.313
| -3.248
| -9.886
| -2.963
| -16.603
| -26.639
| 6.211
| 0.002796
| 0.000967
| 0.00089
| 29,793.01
| 888.752
| 1,481.254
| 32,163.017
| 183.783
| 2.981
| 4.968
| 191.732
| 193.924
| 39.737
| 45.626
| 279.287
| -0.34148
| -0.282637
| 0.058843
| -0.312059
| 93,467.778644
| 464.576983
| -3,146.271106
| -3,130.793465
| -15.477642
| 0.772988
| 1.608894
| 0.93542
| 2.015208
| 0.002781
| 0.000927
| 0.000857
| -256.17809
| 7,446.667597
| -19,148.590703
| 8,811.929503
| -0.284477
| 0.011546
| 0.296023
|
CHEMBL100040
|
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)[C@]([H])(N([H])C(=O)C(F)(F)F)C([H])([H])S(=O)(=O)c1c([H])c([H])c(F)c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
| 730.24819
| 91
| 49
| 16
| 13
| 6
| 4
| 8
| 4
| false
| false
| -153.683501
| -133.504268
| -20.179232
| -152.921238
| -153.053667
| -4.211
| -3.436
| 0.241
| 5.442
| 1.437
| -2.448
| -3.71
| -22.146
| -8.314
| 2.272
| 0.002923
| 0.000804
| 0.000751
| 29,835.562
| 888.752
| 1,481.254
| 32,205.568
| 183.825
| 2.981
| 4.968
| 191.774
| 193.05
| 40.044
| 45.626
| 278.721
| -0.344799
| -0.27584
| 0.068958
| -0.310319
| 93,454.81284
| 464.548494
| -3,146.265261
| -3,130.793465
| -15.471796
| -3.634118
| -1.600655
| 0.959432
| 4.085269
| 0.0029
| 0.000767
| 0.000717
| -256.173735
| 7,236.121977
| -18,728.24031
| 8,602.122117
| -0.287182
| 0.017993
| 0.305175
|
CHEMBL100040
|
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)[C@]([H])(N([H])C(=O)C(F)(F)F)C([H])([H])S(=O)(=O)c1c([H])c([H])c(F)c([H])c1[H])C([H])([H])c1c([H])c([H])c([H])c([H])c1[H]
| 730.24819
| 91
| 49
| 16
| 13
| 6
| 4
| 8
| 4
| false
| false
| -153.683899
| -133.504268
| -20.17963
| -152.921626
| -153.054098
| -1.37
| 3.568
| -2.953
| 4.83
| -12.971
| -2.594
| 26.291
| -10.975
| -7.151
| -13.32
| 0.002436
| 0.000901
| 0.000801
| 29,906.565
| 888.752
| 1,481.254
| 32,276.571
| 183.721
| 2.981
| 4.968
| 191.67
| 193.136
| 40.049
| 45.626
| 278.81
| -0.354469
| -0.276252
| 0.078217
| -0.31536
| 93,495.040429
| 464.653407
| -3,146.270503
| -3,130.793465
| -15.477038
| -1.460258
| 2.227433
| -1.671098
| 3.144261
| 0.002413
| 0.000864
| 0.000769
| -256.170441
| 7,243.658797
| -18,742.139726
| 8,608.475725
| -0.293431
| 0.018044
| 0.311476
|
CHEMBL100044
|
conf_00
|
[H]OC(=O)[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(S[H])C([H])([H])[H])C([H])([H])C([H])([H])c3c([H])c([H])c([H])c(c32)C1([H])[H]
| 334.098728
| 41
| 23
| 7
| 5
| 3
| 3
| 5
| 3
| false
| false
| -68.879744
| -59.203965
| -9.675779
| -68.541846
| -68.614497
| -4.407
| -0.92
| -2.572
| 5.185
| 3.881
| 1.179
| 17.646
| 0.688
| -0.094
| -21.527
| 0.011574
| 0.006454
| 0.005446
| 12,023.86
| 888.752
| 1,481.254
| 14,393.866
| 77.417
| 2.981
| 4.968
| 85.366
| 74.97
| 34.639
| 43.297
| 152.906
| -0.372282
| -0.261309
| 0.110973
| -0.316795
| 20,709.206919
| 221.22295
| -1,428.019437
| -1,420.737941
| -7.281496
| -3.765312
| -1.188667
| -2.606231
| 4.731062
| 0.011454
| 0.006459
| 0.005423
| -116.710077
| 2,209.54901
| -6,346.474654
| 2,825.652958
| -0.298032
| 0.042789
| 0.340821
|
CHEMBL100044
|
conf_01
|
[H]OC(=O)[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(S[H])C([H])([H])[H])C([H])([H])C([H])([H])c3c([H])c([H])c([H])c(c32)C1([H])[H]
| 334.098728
| 41
| 23
| 7
| 5
| 3
| 3
| 5
| 3
| false
| false
| -68.874716
| -59.203965
| -9.670752
| -68.536434
| -68.607366
| -0.943
| 4.033
| -3.04
| 5.138
| 12.349
| 10.72
| -2.167
| -3.698
| 18.174
| -10.181
| 0.014701
| 0.007182
| 0.006272
| 11,692.38
| 888.752
| 1,481.254
| 14,062.386
| 77.062
| 2.981
| 4.968
| 85.011
| 71.838
| 34.155
| 43.297
| 149.289
| -0.363889
| -0.246777
| 0.117112
| -0.305333
| 20,734.946653
| 221.356849
| -1,428.006893
| -1,420.737941
| -7.268952
| -0.119391
| 2.990752
| -1.934648
| 3.563946
| 0.014246
| 0.007033
| 0.006183
| -116.713296
| 2,307.528563
| -6,543.4649
| 2,924.682519
| -0.28599
| 0.047086
| 0.333076
|
CHEMBL100044
|
conf_02
|
[H]OC(=O)[C@@]1([H])N2C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(S[H])C([H])([H])[H])C([H])([H])C([H])([H])c3c([H])c([H])c([H])c(c32)C1([H])[H]
| 334.098728
| 41
| 23
| 7
| 5
| 3
| 3
| 5
| 3
| false
| false
| -68.879812
| -59.203965
| -9.675847
| -68.541909
| -68.614582
| -4.265
| -0.994
| -2.524
| 5.055
| 3.825
| 0.897
| 17.606
| 1.041
| -0.199
| -21.43
| 0.011416
| 0.006611
| 0.005544
| 12,030.28
| 888.752
| 1,481.254
| 14,400.287
| 77.431
| 2.981
| 4.968
| 85.38
| 75.044
| 34.611
| 43.297
| 152.951
| -0.372297
| -0.261128
| 0.111168
| -0.316713
| 20,710.911902
| 221.232355
| -1,428.019468
| -1,420.737941
| -7.281527
| -3.66848
| -1.241605
| -2.563076
| 4.64421
| 0.011297
| 0.006616
| 0.00552
| -116.710871
| 2,215.480518
| -6,358.340616
| 2,831.588398
| -0.298018
| 0.042971
| 0.340989
|
CHEMBL100045
|
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])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]
| 637.326419
| 90
| 47
| 10
| 15
| 1
| 5
| 7
| 3
| false
| false
| -136.048729
| -115.13888
| -20.909849
| -135.269996
| -135.391251
| -6.186
| -2.46
| -1.23
| 6.771
| 6.117
| -10.279
| -26.502
| 15.406
| 17.838
| 20.386
| 0.003237
| 0.00152
| 0.00146
| 26,660.11
| 888.752
| 1,481.254
| 29,030.116
| 168.351
| 2.981
| 4.968
| 176.3
| 171.331
| 38.65
| 45.22
| 255.202
| -0.342541
| -0.323918
| 0.018623
| -0.333229
| 88,796.558098
| 461.34937
| -2,083.50904
| -2,067.63235
| -15.876689
| -4.99488
| -1.838522
| -1.102916
| 5.435569
| 0.003222
| 0.001521
| 0.001458
| -202.731592
| 6,259.791487
| -15,296.728764
| 7,156.258819
| -0.276873
| -0.03134
| 0.245533
|
CHEMBL100045
|
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])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]
| 637.326419
| 90
| 47
| 10
| 15
| 1
| 5
| 7
| 3
| false
| false
| -136.040638
| -115.13888
| -20.901758
| -135.262339
| -135.383511
| -5.472
| -7.709
| -2.397
| 9.753
| 46.59
| 8.145
| -48.974
| 2.027
| -20.67
| 2.384
| 0.002806
| 0.00188
| 0.001659
| 26,831.104
| 888.752
| 1,481.254
| 29,201.11
| 169.126
| 2.981
| 4.968
| 177.075
| 171.354
| 38.453
| 45.22
| 255.028
| -0.336163
| -0.311103
| 0.025059
| -0.323633
| 88,864.965534
| 461.535889
| -2,083.501564
| -2,067.63235
| -15.869213
| -4.954209
| -6.439898
| -1.854585
| 8.334024
| 0.002798
| 0.001876
| 0.001652
| -202.730188
| 6,387.299863
| -15,552.45239
| 7,284.485496
| -0.269435
| -0.018681
| 0.250754
|
CHEMBL100045
|
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])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]
| 637.326419
| 90
| 47
| 10
| 15
| 1
| 5
| 7
| 3
| false
| false
| -136.055339
| -115.13888
| -20.916459
| -135.277119
| -135.397765
| -2.786
| -7.721
| 4.107
| 9.179
| -9.55
| -6.768
| -4.664
| -7.922
| -0.27
| 14.214
| 0.003024
| 0.001988
| 0.001701
| 26,666.596
| 888.752
| 1,481.254
| 29,036.602
| 168.22
| 2.981
| 4.968
| 176.169
| 170.401
| 38.299
| 45.22
| 253.921
| -0.364265
| -0.311353
| 0.052913
| -0.337809
| 88,838.702435
| 461.457991
| -2,083.525361
| -2,067.63235
| -15.893011
| -1.841133
| -6.885931
| 3.877666
| 8.114315
| 0.002989
| 0.001982
| 0.001693
| -202.73424
| 6,498.775179
| -15,775.03041
| 7,395.572227
| -0.283335
| -0.013614
| 0.269721
|
CHEMBL100048
|
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)O[C@@]1([H])C([H])([H])C([H])([H])S(=O)(=O)C1([H])[H])C([H])([H])Sc1c([H])c([H])c([H])c([H])c1[H]
| 599.215749
| 80
| 39
| 12
| 10
| 6
| 4
| 9
| 3
| false
| false
| -121.72805
| -104.41428
| -17.31377
| -121.033609
| -121.147041
| -0.663
| 0.259
| -7.2
| 7.236
| -33.086
| -4.945
| 36.404
| -9.657
| -22.178
| -3.317
| 0.004675
| 0.001522
| 0.001362
| 24,183.44
| 888.752
| 1,481.254
| 26,553.446
| 151.579
| 2.981
| 4.968
| 159.528
| 155.348
| 38.352
| 45.038
| 238.738
| -0.357837
| -0.24645
| 0.111387
| -0.302144
| 71,092.702621
| 405.776445
| -2,861.659183
| -2,848.494002
| -13.165181
| -1.352733
| 0.201014
| -7.061463
| 7.192673
| 0.004676
| 0.001515
| 0.001358
| -217.656393
| 5,654.678922
| -15,181.471427
| 6,882.879668
| -0.299145
| 0.040525
| 0.33967
|
CHEMBL100048
|
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)O[C@@]1([H])C([H])([H])C([H])([H])S(=O)(=O)C1([H])[H])C([H])([H])Sc1c([H])c([H])c([H])c([H])c1[H]
| 599.215749
| 80
| 39
| 12
| 10
| 6
| 4
| 9
| 3
| false
| false
| -121.724967
| -104.41428
| -17.310687
| -121.030956
| -121.143724
| -2.564
| 7.325
| -0.432
| 7.773
| 19.946
| 9.875
| -14.444
| -13.654
| -32.432
| -5.502
| 0.002756
| 0.001964
| 0.001358
| 24,063.491
| 888.752
| 1,481.254
| 26,433.498
| 151.291
| 2.981
| 4.968
| 159.24
| 153.676
| 38.627
| 45.038
| 237.341
| -0.357921
| -0.243581
| 0.114341
| -0.300751
| 71,136.708002
| 405.876732
| -2,861.655375
| -2,848.494002
| -13.161373
| -2.160282
| 6.619817
| 0.392381
| 6.974436
| 0.002734
| 0.001965
| 0.001354
| -217.657598
| 5,613.614748
| -15,101.036314
| 6,843.509565
| -0.295526
| 0.045019
| 0.340545
|
CHEMBL100048
|
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)O[C@@]1([H])C([H])([H])C([H])([H])S(=O)(=O)C1([H])[H])C([H])([H])Sc1c([H])c([H])c([H])c([H])c1[H]
| 599.215749
| 80
| 39
| 12
| 10
| 6
| 4
| 9
| 3
| false
| false
| -121.732261
| -104.41428
| -17.317981
| -121.037938
| -121.150334
| 1.98
| 1.001
| -2.559
| 3.387
| -65.443
| -8.423
| 46.772
| -40.992
| -4.298
| 18.671
| 0.005047
| 0.00129
| 0.001116
| 23,972.052
| 888.752
| 1,481.254
| 26,342.059
| 151.054
| 2.981
| 4.968
| 159.003
| 152.881
| 38.639
| 45.038
| 236.557
| -0.348659
| -0.258818
| 0.089842
| -0.303739
| 71,129.224336
| 405.880889
| -2,861.66697
| -2,848.494002
| -13.172968
| 1.141056
| 0.394815
| -2.516043
| 2.790763
| 0.005031
| 0.001279
| 0.001107
| -217.656782
| 5,541.084971
| -14,954.72993
| 6,769.722659
| -0.286703
| 0.02971
| 0.316414
|
CHEMBL100050
|
conf_00
|
[H]c1c([H])c([H])c2c(c1[H])S/C(=C(C#N)/C(C#N)=C1/Sc3c([H])c([H])c([H])c([H])c3N1C([H])([H])[H])N2C([H])([H])[H]
| 374.065988
| 40
| 26
| 6
| 3
| 0
| 4
| 6
| 0
| false
| false
| -68.099047
| -58.090897
| -10.00815
| -67.78798
| -67.863864
| 1.238
| -5.088
| 4.796
| 7.1
| 31.671
| 1.564
| -16.28
| -9.407
| -4.727
| -15.391
| 0.017075
| 0.003064
| 0.002843
| 13,196.857
| 888.752
| 1,481.254
| 15,566.863
| 84.352
| 2.981
| 4.968
| 92.301
| 81.818
| 34.261
| 43.634
| 159.713
| -0.347293
| -0.268723
| 0.07857
| -0.308008
| 28,772.896017
| 272.261052
| -1,784.600795
| -1,777.030412
| -7.570383
| 1.125337
| -4.656178
| 4.381413
| 6.491776
| 0.015915
| 0.003027
| 0.002846
| -134.958032
| 2,448.636962
| -7,305.500889
| 3,207.254075
| -0.251682
| 0.012441
| 0.264122
|
CHEMBL100050
|
conf_01
|
[H]c1c([H])c([H])c2c(c1[H])S/C(=C(C#N)/C(C#N)=C1/Sc3c([H])c([H])c([H])c([H])c3N1C([H])([H])[H])N2C([H])([H])[H]
| 374.065988
| 40
| 26
| 6
| 3
| 0
| 4
| 6
| 0
| false
| false
| -68.095627
| -58.090897
| -10.00473
| -67.78458
| -67.860643
| -2.163
| 7.061
| -8.108
| 10.966
| 27.519
| 13.348
| -10.149
| -5.768
| 20.418
| -17.37
| 0.008692
| 0.005039
| 0.003809
| 13,199.624
| 888.752
| 1,481.254
| 15,569.63
| 84.305
| 2.981
| 4.968
| 92.254
| 82.306
| 34.147
| 43.634
| 160.088
| -0.357045
| -0.272887
| 0.084158
| -0.314966
| 28,779.964869
| 272.3059
| -1,784.601503
| -1,777.030412
| -7.571091
| -2.178897
| 7.109816
| -8.16363
| 11.042732
| 0.008144
| 0.005044
| 0.003702
| -134.952364
| 2,531.429021
| -7,470.21517
| 3,289.172899
| -0.26408
| 0.011632
| 0.275712
|
CHEMBL100050
|
conf_02
|
[H]c1c([H])c([H])c2c(c1[H])S/C(=C(C#N)/C(C#N)=C1/Sc3c([H])c([H])c([H])c([H])c3N1C([H])([H])[H])N2C([H])([H])[H]
| 374.065988
| 40
| 26
| 6
| 3
| 0
| 4
| 6
| 0
| false
| false
| -68.095605
| -58.090897
| -10.004709
| -67.784561
| -67.860599
| -2.01
| 7.198
| -7.983
| 10.937
| 28.032
| 12.686
| -11.246
| -5.075
| 20.502
| -16.785
| 0.008665
| 0.005058
| 0.003823
| 13,194.219
| 888.752
| 1,481.254
| 15,564.226
| 84.295
| 2.981
| 4.968
| 92.244
| 82.258
| 34.143
| 43.634
| 160.036
| -0.357216
| -0.272935
| 0.084281
| -0.315076
| 28,779.644695
| 272.304234
| -1,784.60151
| -1,777.030412
| -7.571097
| -2.025572
| 7.252106
| -8.042319
| 11.017027
| 0.008124
| 0.005063
| 0.003716
| -134.951914
| 2,532.294728
| -7,471.949905
| 3,290.041483
| -0.264312
| 0.011618
| 0.27593
|
CHEMBL100052
|
conf_01
|
[H]c1c([H])c([H])c2c(c1[H])C(=O)C1(C2([H])[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c2c([H])c([H])c([H])c3c([H])c([H])c([H])c([H])c23)C([H])([H])C1([H])[H]
| 355.193614
| 52
| 27
| 2
| 3
| 0
| 5
| 2
| 0
| false
| false
| -73.286241
| -61.042909
| -12.243332
| -72.832942
| -72.905937
| 2.577
| -0.798
| 2.468
| 3.657
| -15.995
| -0.453
| 9.107
| -12.689
| 2.048
| 6.888
| 0.008976
| 0.005655
| 0.00418
| 12,168.964
| 888.752
| 1,481.254
| 14,538.97
| 85.417
| 2.981
| 4.968
| 93.366
| 74.867
| 35.286
| 43.479
| 153.631
| -0.340247
| -0.277489
| 0.062758
| -0.308868
| 30,949.392199
| 275.837324
| -1,096.581357
| -1,087.013902
| -9.567454
| 2.383887
| -0.514597
| 2.467882
| 3.469607
| 0.008957
| 0.005645
| 0.004171
| -110.198326
| 2,472.926384
| -6,400.832327
| 2,941.576029
| -0.276872
| 0.010706
| 0.287579
|
CHEMBL100052
|
conf_02
|
[H]c1c([H])c([H])c2c(c1[H])C(=O)C1(C2([H])[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c2c([H])c([H])c([H])c3c([H])c([H])c([H])c([H])c23)C([H])([H])C1([H])[H]
| 355.193614
| 52
| 27
| 2
| 3
| 0
| 5
| 2
| 0
| false
| false
| -73.293013
| -61.042909
| -12.250103
| -72.84022
| -72.9141
| -2.547
| 1.444
| 1.838
| 3.456
| 13.377
| -6.424
| -8.961
| -6.587
| -3.909
| -4.416
| 0.021743
| 0.002182
| 0.002089
| 12,307.093
| 888.752
| 1,481.254
| 14,677.099
| 85.551
| 2.981
| 4.968
| 93.5
| 75.973
| 36.042
| 43.479
| 155.494
| -0.342915
| -0.279232
| 0.063684
| -0.311073
| 30,971.907962
| 275.933175
| -1,096.590066
| -1,087.013902
| -9.576163
| -2.484867
| 1.0416
| 1.493646
| 3.080661
| 0.021667
| 0.002184
| 0.00209
| -110.189425
| 2,260.230051
| -5,975.874439
| 2,729.288522
| -0.28391
| 0.00526
| 0.28917
|
CHEMBL100052
|
conf_00
|
[H]c1c([H])c([H])c2c(c1[H])C(=O)C1(C2([H])[H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c2c([H])c([H])c([H])c3c([H])c([H])c([H])c([H])c23)C([H])([H])C1([H])[H]
| 355.193614
| 52
| 27
| 2
| 3
| 0
| 5
| 2
| 0
| false
| false
| -73.294876
| -61.042909
| -12.251966
| -72.841915
| -72.914907
| -3.347
| 0.125
| -1.657
| 3.736
| 13.827
| 1.905
| -0.974
| 1.913
| 1.368
| -12.853
| 0.017117
| 0.002486
| 0.002346
| 12,244.614
| 888.752
| 1,481.254
| 14,614.621
| 85.527
| 2.981
| 4.968
| 93.476
| 74.11
| 36.035
| 43.479
| 153.624
| -0.339206
| -0.280028
| 0.059179
| -0.309617
| 30,964.016075
| 275.901539
| -1,096.590973
| -1,087.013902
| -9.577071
| -2.902146
| -0.053224
| -1.329575
| 3.192656
| 0.016983
| 0.002486
| 0.002347
| -110.194394
| 2,291.867179
| -6,039.128728
| 2,760.911329
| -0.271917
| 0.004936
| 0.276853
|
CHEMBL100056
|
conf_00
|
[H]c1nc2c(c([H])c1C([H])([H])C([H])([H])c1c([H])c([H])c([H])c(N([H])[H])c1[H])C(=O)N(C([H])([H])[H])c1c(nc(Cl)c([H])c1[H])N2C([H])([H])C([H])([H])[H]
| 407.151288
| 51
| 29
| 7
| 7
| 0
| 4
| 5
| 1
| false
| false
| -81.628147
| -69.388394
| -12.239753
| -81.203052
| -81.284247
| -0.778
| -0.264
| 0.183
| 0.84
| 8.156
| 11.172
| -4.652
| -2.659
| -20.065
| -3.504
| 0.007898
| 0.004943
| 0.004479
| 14,839.244
| 888.752
| 1,481.254
| 17,209.25
| 97.234
| 2.981
| 4.968
| 105.183
| 91.523
| 35.478
| 43.889
| 170.889
| -0.356576
| -0.273672
| 0.082903
| -0.315124
| 34,253.488207
| 289.972055
| -1,659.422638
| -1,650.190442
| -9.232196
| -0.414432
| -0.85157
| 0.70849
| 1.182744
| 0.007851
| 0.004834
| 0.004379
| -138.353819
| 3,129.805569
| -8,489.292763
| 3,838.474273
| -0.272936
| 0.015706
| 0.288642
|
CHEMBL100056
|
conf_01
|
[H]c1nc2c(c([H])c1C([H])([H])C([H])([H])c1c([H])c([H])c([H])c(N([H])[H])c1[H])C(=O)N(C([H])([H])[H])c1c(nc(Cl)c([H])c1[H])N2C([H])([H])C([H])([H])[H]
| 407.151288
| 51
| 29
| 7
| 7
| 0
| 4
| 5
| 1
| false
| false
| -81.62597
| -69.388394
| -12.237576
| -81.200956
| -81.283556
| -0.951
| -0.884
| -0.785
| 1.517
| 7.278
| 7.636
| 4.198
| 3.394
| 15.383
| -11.476
| 0.007102
| 0.004302
| 0.003368
| 14,958.018
| 888.752
| 1,481.254
| 17,328.024
| 97.26
| 2.981
| 4.968
| 105.209
| 93.953
| 36.005
| 43.889
| 173.846
| -0.356549
| -0.275686
| 0.080863
| -0.316118
| 34,254.282222
| 289.974551
| -1,659.421317
| -1,650.190442
| -9.230875
| -0.830423
| -1.41277
| -0.841962
| 1.842396
| 0.007093
| 0.004213
| 0.003322
| -138.34494
| 2,980.619313
| -8,190.754169
| 3,689.105745
| -0.273094
| 0.01418
| 0.287274
|
CHEMBL100056
|
conf_02
|
[H]c1nc2c(c([H])c1C([H])([H])C([H])([H])c1c([H])c([H])c([H])c(N([H])[H])c1[H])C(=O)N(C([H])([H])[H])c1c(nc(Cl)c([H])c1[H])N2C([H])([H])C([H])([H])[H]
| 407.151288
| 51
| 29
| 7
| 7
| 0
| 4
| 5
| 1
| false
| false
| -81.628238
| -69.388394
| -12.239844
| -81.203213
| -81.284549
| -0.135
| -0.623
| 0.414
| 0.761
| 5.683
| 7.836
| 2.728
| -5.951
| -18.843
| -8.411
| 0.007939
| 0.004613
| 0.00434
| 14,868.544
| 888.752
| 1,481.254
| 17,238.55
| 97.326
| 2.981
| 4.968
| 105.275
| 91.725
| 35.573
| 43.889
| 171.186
| -0.360604
| -0.274531
| 0.086074
| -0.317567
| 34,245.876397
| 289.941823
| -1,659.425133
| -1,650.190442
| -9.234691
| 0.26395
| -1.226681
| 0.759156
| 1.466538
| 0.00788
| 0.004482
| 0.004241
| -138.351283
| 3,100.249824
| -8,429.960735
| 3,808.691174
| -0.277873
| 0.015942
| 0.293815
|
CHEMBL100057
|
conf_00
|
[H]Oc1c([H])c([H])c(OC([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])C([H])([H])C2([H])C([H])([H])C([H])([H])N(S(=O)(=O)c3c([H])c([H])c(N([H])C(=O)N([H])C([H])([H])c4c([H])c(F)c([H])c([H])c4F)c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H]
| 604.216712
| 76
| 42
| 13
| 14
| 1
| 4
| 7
| 5
| false
| false
| -128.283082
| -110.798084
| -17.484998
| -127.648587
| -127.763073
| 3.022
| -5.619
| 2.89
| 7.005
| 50.635
| -38.97
| -18.877
| -19.907
| 8.003
| -31.758
| 0.009365
| 0.000466
| 0.000458
| 24,037.52
| 888.752
| 1,481.254
| 26,407.526
| 150.94
| 2.981
| 4.968
| 158.889
| 155.975
| 39.921
| 45.061
| 240.957
| -0.361342
| -0.266593
| 0.09475
| -0.313967
| 67,311.931888
| 399.099311
| -2,391.533894
| -2,378.380254
| -13.15364
| 2.550806
| -4.862197
| 2.506104
| 6.035572
| 0.009312
| 0.000461
| 0.000454
| -205.757488
| 4,657.480287
| -12,537.561189
| 5,694.3667
| -0.279785
| 0.027979
| 0.307764
|
CHEMBL100057
|
conf_01
|
[H]Oc1c([H])c([H])c(OC([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])C([H])([H])C2([H])C([H])([H])C([H])([H])N(S(=O)(=O)c3c([H])c([H])c(N([H])C(=O)N([H])C([H])([H])c4c([H])c(F)c([H])c([H])c4F)c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H]
| 604.216712
| 76
| 42
| 13
| 14
| 1
| 4
| 7
| 5
| false
| false
| -128.281509
| -110.798084
| -17.483425
| -127.646247
| -127.759604
| 9.048
| -2.999
| -4.211
| 10.422
| 20.229
| 26.651
| -27.557
| -18.279
| 0.819
| 7.329
| 0.004809
| 0.000697
| 0.000672
| 23,850.974
| 888.752
| 1,481.254
| 26,220.98
| 150.269
| 2.981
| 4.968
| 158.218
| 153.717
| 39.803
| 45.061
| 238.581
| -0.332629
| -0.270654
| 0.061974
| -0.301642
| 67,279.27625
| 399.003573
| -2,391.532482
| -2,378.380254
| -13.152228
| 8.530245
| -2.704939
| -3.521803
| 9.616905
| 0.00476
| 0.000692
| 0.000668
| -205.76805
| 4,959.183747
| -13,141.064208
| 5,996.183332
| -0.266846
| 0.025606
| 0.292452
|
CHEMBL100057
|
conf_02
|
[H]Oc1c([H])c([H])c(OC([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])C([H])([H])C2([H])C([H])([H])C([H])([H])N(S(=O)(=O)c3c([H])c([H])c(N([H])C(=O)N([H])C([H])([H])c4c([H])c(F)c([H])c([H])c4F)c([H])c3[H])C([H])([H])C2([H])[H])c([H])c1[H]
| 604.216712
| 76
| 42
| 13
| 14
| 1
| 4
| 7
| 5
| false
| false
| -128.290831
| -110.798084
| -17.492747
| -127.656012
| -127.766638
| -4.943
| -1.233
| 7.975
| 9.465
| 6.558
| 0.991
| 6.308
| 54.742
| -0.508
| -12.866
| 0.00444
| 0.001388
| 0.001168
| 23,679.303
| 888.752
| 1,481.254
| 26,049.31
| 150.653
| 2.981
| 4.968
| 158.602
| 149.122
| 38.648
| 45.061
| 232.832
| -0.362645
| -0.270911
| 0.091734
| -0.316778
| 67,302.626746
| 399.083316
| -2,391.549962
| -2,378.380254
| -13.169708
| -4.561677
| -1.338726
| 7.657773
| 9.013466
| 0.004322
| 0.001381
| 0.001155
| -205.780643
| 5,515.579737
| -14,252.562067
| 6,551.295774
| -0.29535
| 0.026096
| 0.321446
|
CHEMBL100059
|
conf_01
|
[H]/N=C(/c1c([H])c([H])c([H])c(/C(=C(/F)C(=O)N([H])c2c([H])c([H])c(-c3c([H])c([H])c([H])c([H])c3S(=O)(=O)N([H])[H])c([H])c2[H])C([H])([H])[H])c1[H])N([H])N([H])c1c([H])c([H])c([H])c([H])c1[H]
| 543.174039
| 65
| 39
| 10
| 10
| 0
| 4
| 5
| 5
| false
| false
| -110.07588
| -94.333885
| -15.741995
| -109.550614
| -109.655716
| -4.954
| 3.556
| -4.905
| 7.827
| 43.445
| -1.069
| -14.374
| 0.38
| -8.133
| -29.07
| 0.005485
| 0.001115
| 0.000999
| 21,470.502
| 888.752
| 1,481.254
| 23,840.508
| 135.87
| 2.981
| 4.968
| 143.819
| 137.651
| 38.811
| 44.744
| 221.206
| -0.357937
| -0.271511
| 0.086426
| -0.314724
| 59,675.102769
| 387.95903
| -2,116.170023
| -2,104.338219
| -11.831805
| -3.889178
| 3.765544
| -4.430732
| 6.995457
| 0.005457
| 0.00111
| 0.000995
| -183.162326
| 4,274.948684
| -11,393.79155
| 5,185.888559
| -0.28771
| 0.008077
| 0.295786
|
CHEMBL100059
|
conf_02
|
[H]/N=C(/c1c([H])c([H])c([H])c(/C(=C(/F)C(=O)N([H])c2c([H])c([H])c(-c3c([H])c([H])c([H])c([H])c3S(=O)(=O)N([H])[H])c([H])c2[H])C([H])([H])[H])c1[H])N([H])N([H])c1c([H])c([H])c([H])c([H])c1[H]
| 543.174039
| 65
| 39
| 10
| 10
| 0
| 4
| 5
| 5
| false
| false
| -110.084792
| -94.333885
| -15.750907
| -109.559275
| -109.663163
| -8.542
| -2.628
| -8.326
| 12.216
| 10.354
| -4.326
| 0.908
| -4.089
| -22.983
| -11.262
| 0.00319
| 0.002755
| 0.001767
| 21,273.604
| 888.752
| 1,481.254
| 23,643.61
| 135.345
| 2.981
| 4.968
| 143.294
| 136.022
| 37.884
| 44.744
| 218.65
| -0.350199
| -0.27518
| 0.07502
| -0.31269
| 59,670.54506
| 387.946761
| -2,116.184528
| -2,104.338219
| -11.846309
| -7.589337
| -2.47888
| -7.296066
| 10.815519
| 0.003187
| 0.002749
| 0.001764
| -183.1764
| 4,713.347537
| -12,270.120442
| 5,623.829334
| -0.28052
| 0.006776
| 0.287296
|
CHEMBL100059
|
conf_00
|
[H]/N=C(/c1c([H])c([H])c([H])c(/C(=C(/F)C(=O)N([H])c2c([H])c([H])c(-c3c([H])c([H])c([H])c([H])c3S(=O)(=O)N([H])[H])c([H])c2[H])C([H])([H])[H])c1[H])N([H])N([H])c1c([H])c([H])c([H])c([H])c1[H]
| 543.174039
| 65
| 39
| 10
| 10
| 0
| 4
| 5
| 5
| false
| false
| -110.076317
| -94.333885
| -15.742432
| -109.551306
| -109.658174
| 3.81
| 2.542
| 0.025
| 4.58
| -15.715
| -33.067
| 19.763
| -2.246
| -10.414
| -4.048
| 0.004449
| 0.001101
| 0.00098
| 21,684.659
| 888.752
| 1,481.254
| 24,054.665
| 136.148
| 2.981
| 4.968
| 144.097
| 141.127
| 39.05
| 44.744
| 224.922
| -0.362212
| -0.269875
| 0.092337
| -0.316044
| 59,643.169525
| 387.846939
| -2,116.174891
| -2,104.338219
| -11.836672
| 3.105883
| 2.061102
| -0.149127
| 3.730535
| 0.004413
| 0.00109
| 0.000972
| -183.160469
| 4,205.238986
| -11,254.305502
| 5,116.104014
| -0.290315
| 0.017294
| 0.307609
|
CHEMBL100063
|
conf_00
|
[H]OC(=O)[C@@]1([H])N(C(=O)[C@@]([H])(N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N(C([H])([H])[H])C1([H])[H]
| 399.236936
| 61
| 28
| 9
| 16
| 3
| 1
| 7
| 3
| false
| false
| -90.793871
| -77.480676
| -13.313194
| -90.24759
| -90.343405
| -0.025
| 1.815
| -0.193
| 1.824
| 10.293
| -23.095
| 8.755
| -13.52
| -3.816
| -19.048
| 0.009577
| 0.003294
| 0.003072
| 18,515.083
| 888.752
| 1,481.254
| 20,885.089
| 109.9
| 2.981
| 4.968
| 117.849
| 121.767
| 36.064
| 43.827
| 201.658
| -0.366265
| -0.254025
| 0.112241
| -0.310145
| 32,060.462096
| 265.111964
| -1,358.205704
| -1,348.173478
| -10.032226
| -0.20165
| 1.568331
| 0.007495
| 1.581259
| 0.009454
| 0.003119
| 0.002931
| -129.391719
| 3,001.809323
| -7,822.295993
| 3,591.731897
| -0.311459
| 0.050908
| 0.362367
|
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