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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CHEMBL100143
|
conf_02
|
[H]c1c([H])c(-c2c(C([H])([H])C(=S)N(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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c3c([H])c([H])c([H])c([H])c3n2[H])c([H])c([H])c1F
| 452.266148
| 69
| 32
| 4
| 15
| 0
| 3
| 1
| 1
| false
| false
| -92.711983
| -77.748606
| -14.963378
| -92.092134
| -92.188949
| -2.381
| 2.455
| 5.103
| 6.144
| 5.829
| 19.374
| -5.281
| -1.679
| -3.175
| -0.548
| 0.006473
| 0.00262
| 0.002189
| 19,018.283
| 888.752
| 1,481.254
| 21,388.289
| 119.746
| 2.981
| 4.968
| 127.695
| 122.547
| 37.018
| 44.199
| 203.764
| -0.329604
| -0.263684
| 0.06592
| -0.296644
| 49,557.32813
| 345.999387
| -1,695.4026
| -1,683.570251
| -11.832349
| -3.027366
| 2.74683
| 3.558504
| 5.419684
| 0.006235
| 0.002576
| 0.002149
| -149.044663
| 3,532.049109
| -9,336.588373
| 4,258.25364
| -0.271093
| 0.015744
| 0.286837
|
CHEMBL100145
|
conf_00
|
[H]c1nc([H])c([C@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C(=O)N(C([H])([H])[H])C([H])([H])[H])c5c(OC([H])([H])c6c([H])c([H])c([H])c([H])c6[H])c([H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H]
| 522.172562
| 64
| 38
| 8
| 8
| 1
| 6
| 7
| 0
| false
| false
| -104.681717
| -88.902017
| -15.779699
| -104.1578
| -104.257837
| -5.416
| 4.621
| 1.261
| 7.23
| -12.526
| -12.4
| 3.266
| 13.855
| -14.177
| 9.26
| 0.005395
| 0.001535
| 0.00131
| 19,830.09
| 888.752
| 1,481.254
| 22,200.096
| 124.862
| 2.981
| 4.968
| 132.811
| 127.68
| 38.24
| 44.627
| 210.547
| -0.368445
| -0.266568
| 0.101878
| -0.317506
| 57,035.996106
| 377.843381
| -1,999.927368
| -1,987.99943
| -11.927938
| -4.559647
| 3.626068
| 0.900398
| 5.894868
| 0.005347
| 0.001513
| 0.001293
| -174.600581
| 4,169.196868
| -11,020.758366
| 5,026.291383
| -0.281092
| 0.023757
| 0.30485
|
CHEMBL100145
|
conf_01
|
[H]c1nc([H])c([C@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C(=O)N(C([H])([H])[H])C([H])([H])[H])c5c(OC([H])([H])c6c([H])c([H])c([H])c([H])c6[H])c([H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H]
| 522.172562
| 64
| 38
| 8
| 8
| 1
| 6
| 7
| 0
| false
| false
| -104.672855
| -88.902017
| -15.770837
| -104.149158
| -104.249364
| -3.396
| 2.595
| 0.01
| 4.273
| -8.665
| -24.247
| -10.681
| 16.145
| 4.739
| 19.346
| 0.005639
| 0.001506
| 0.001292
| 19,863.34
| 888.752
| 1,481.254
| 22,233.347
| 124.831
| 2.981
| 4.968
| 132.78
| 128.043
| 38.229
| 44.627
| 210.9
| -0.372607
| -0.270862
| 0.101745
| -0.321735
| 57,050.815347
| 377.886433
| -1,999.919039
| -1,987.99943
| -11.919608
| -2.989537
| 2.387209
| -0.45467
| 3.852639
| 0.005621
| 0.001487
| 0.001278
| -174.596711
| 4,169.614394
| -11,021.462661
| 5,026.583532
| -0.286489
| 0.018029
| 0.304519
|
CHEMBL100145
|
conf_02
|
[H]c1nc([H])c([C@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C(=O)N(C([H])([H])[H])C([H])([H])[H])c5c(OC([H])([H])c6c([H])c([H])c([H])c([H])c6[H])c([H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H]
| 522.172562
| 64
| 38
| 8
| 8
| 1
| 6
| 7
| 0
| false
| false
| -104.682589
| -88.902017
| -15.780571
| -104.158611
| -104.258085
| -5.584
| -1.162
| -1.822
| 5.988
| -8.845
| -8.97
| -9.213
| 19.328
| 17.204
| 18.059
| 0.006315
| 0.001288
| 0.001211
| 19,750.844
| 888.752
| 1,481.254
| 22,120.85
| 124.765
| 2.981
| 4.968
| 132.714
| 126.397
| 38.336
| 44.627
| 209.36
| -0.367207
| -0.266475
| 0.100732
| -0.316841
| 57,016.437303
| 377.773669
| -1,999.930044
| -1,987.99943
| -11.930614
| -4.675039
| -0.768235
| -1.585108
| 4.995873
| 0.006314
| 0.001272
| 0.001197
| -174.599226
| 4,116.041714
| -10,914.627472
| 4,973.310381
| -0.281256
| 0.02045
| 0.301706
|
CHEMBL100146
|
conf_01
|
[H]ON([H])C(=O)[C@@]1([H])N(S(=O)(=O)c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2N(C(=O)C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C1([H])[H]
| 509.162057
| 63
| 36
| 10
| 9
| 1
| 4
| 6
| 2
| false
| false
| -105.837218
| -90.819311
| -15.017906
| -105.31866
| -105.417307
| -1.08
| 5.18
| 5.292
| 7.483
| 20.431
| 13.955
| -17.252
| 15.465
| -8.482
| -3.18
| 0.007501
| 0.002131
| 0.001904
| 19,674.328
| 888.752
| 1,481.254
| 22,044.334
| 124.349
| 2.981
| 4.968
| 132.298
| 125.854
| 37.215
| 44.552
| 207.62
| -0.386636
| -0.258912
| 0.127725
| -0.322774
| 50,795.075146
| 351.392472
| -2,018.903401
| -2,007.717147
| -11.186254
| -1.481713
| 4.456922
| 4.600908
| 6.574799
| 0.007388
| 0.00212
| 0.001898
| -173.224218
| 4,377.12646
| -11,468.751877
| 5,246.012239
| -0.31443
| 0.028124
| 0.342554
|
CHEMBL100146
|
conf_00
|
[H]ON([H])C(=O)[C@@]1([H])N(S(=O)(=O)c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2N(C(=O)C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C1([H])[H]
| 509.162057
| 63
| 36
| 10
| 9
| 1
| 4
| 6
| 2
| false
| false
| -105.843407
| -90.819311
| -15.024095
| -105.324263
| -105.422694
| -0.996
| -0.338
| 11.008
| 11.06
| 1.136
| -9.666
| 8.429
| 21.195
| 8.278
| -9.565
| 0.005202
| 0.002667
| 0.002257
| 19,574.887
| 888.752
| 1,481.254
| 21,944.893
| 124.014
| 2.981
| 4.968
| 131.963
| 125.428
| 37.187
| 44.552
| 207.166
| -0.390322
| -0.264799
| 0.125524
| -0.327561
| 50,808.13703
| 351.433598
| -2,018.904612
| -2,007.717147
| -11.187465
| -0.783807
| -0.72635
| 10.239055
| 10.294667
| 0.005165
| 0.002584
| 0.002205
| -173.225148
| 4,382.024996
| -11,476.996471
| 5,249.354697
| -0.311303
| 0.021843
| 0.333145
|
CHEMBL100146
|
conf_02
|
[H]ON([H])C(=O)[C@@]1([H])N(S(=O)(=O)c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2N(C(=O)C([H])([H])C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C1([H])[H]
| 509.162057
| 63
| 36
| 10
| 9
| 1
| 4
| 6
| 2
| false
| false
| -105.852594
| -90.819311
| -15.033283
| -105.333112
| -105.429993
| -3.929
| -1.738
| 7.556
| 8.693
| -10.679
| -15.352
| 10.577
| 8.723
| 4.125
| 0.102
| 0.006196
| 0.002628
| 0.002334
| 19,385.78
| 888.752
| 1,481.254
| 21,755.787
| 123.777
| 2.981
| 4.968
| 131.726
| 122.358
| 36.995
| 44.552
| 203.905
| -0.387657
| -0.259885
| 0.127771
| -0.323771
| 50,802.280293
| 351.411349
| -2,018.917148
| -2,007.717147
| -11.200001
| -3.480044
| -1.828592
| 7.079945
| 8.098153
| 0.006152
| 0.002551
| 0.002268
| -173.233053
| 4,453.216572
| -11,619.635456
| 5,320.802214
| -0.311723
| 0.024846
| 0.336569
|
CHEMBL100147
|
conf_00
|
[H]c1c([H])c([H])c(C#CC([H])([H])Sc2nsnc2[C@@]2([H])C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C3([H])[H])c([H])c1[H]
| 341.10204
| 42
| 23
| 5
| 3
| 2
| 4
| 5
| 0
| false
| false
| -63.459109
| -53.865893
| -9.593215
| -63.106581
| -63.179326
| 0.46
| -0.224
| -1.151
| 1.261
| 6.696
| -3.695
| -5.729
| 3.169
| -2.378
| -0.967
| 0.011775
| 0.004181
| 0.003833
| 11,317.492
| 888.752
| 1,481.254
| 13,687.498
| 74.094
| 2.981
| 4.968
| 82.043
| 74.344
| 35.402
| 43.359
| 153.106
| -0.351995
| -0.279603
| 0.072391
| -0.315799
| 25,079.863182
| 247.806111
| -1,656.754196
| -1,649.42426
| -7.329936
| 0.045991
| -0.311431
| -1.174762
| 1.216211
| 0.011108
| 0.004107
| 0.003729
| -123.747454
| 2,147.058497
| -6,533.774055
| 2,853.743031
| -0.288775
| 0.015663
| 0.304438
|
CHEMBL100147
|
conf_02
|
[H]c1c([H])c([H])c(C#CC([H])([H])Sc2nsnc2[C@@]2([H])C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C3([H])[H])c([H])c1[H]
| 341.10204
| 42
| 23
| 5
| 3
| 2
| 4
| 5
| 0
| false
| false
| -63.455906
| -53.865893
| -9.590013
| -63.10335
| -63.175778
| 0.208
| -0.384
| 0.735
| 0.854
| 5.681
| -5.028
| -6.529
| -4.6
| -5.508
| 0.848
| 0.011607
| 0.003865
| 0.003528
| 11,212.748
| 888.752
| 1,481.254
| 13,582.754
| 74.027
| 2.981
| 4.968
| 81.977
| 73.502
| 35.577
| 43.359
| 152.438
| -0.351946
| -0.278585
| 0.073361
| -0.315266
| 25,092.503594
| 247.957258
| -1,656.750083
| -1,649.42426
| -7.325823
| 0.082349
| -0.500658
| 0.855116
| 0.994315
| 0.01072
| 0.003841
| 0.003422
| -123.74856
| 2,121.518566
| -6,482.679622
| 2,828.192914
| -0.289286
| 0.017797
| 0.307083
|
CHEMBL100147
|
conf_01
|
[H]c1c([H])c([H])c(C#CC([H])([H])Sc2nsnc2[C@@]2([H])C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C3([H])[H])c([H])c1[H]
| 341.10204
| 42
| 23
| 5
| 3
| 2
| 4
| 5
| 0
| false
| false
| -63.456203
| -53.865893
| -9.59031
| -63.103596
| -63.175365
| 0.155
| -0.788
| 0.414
| 0.903
| 5.831
| -1.278
| 1.316
| -3.083
| -3.997
| -7.147
| 0.011962
| 0.003775
| 0.003529
| 11,215.115
| 888.752
| 1,481.254
| 13,585.121
| 74.032
| 2.981
| 4.968
| 81.981
| 72.12
| 35.57
| 43.359
| 151.049
| -0.352014
| -0.278451
| 0.073563
| -0.315233
| 25,091.459022
| 247.95008
| -1,656.750241
| -1,649.42426
| -7.32598
| 0.038321
| -0.955743
| 0.414419
| 1.042428
| 0.011117
| 0.003746
| 0.003432
| -123.749
| 2,121.388696
| -6,482.458079
| 2,828.101562
| -0.288532
| 0.017803
| 0.306334
|
CHEMBL100149
|
conf_00
|
[H]O[C@]1(c2c([H])c([H])c3c(c2[H])OC([H])([H])O3)C([H])([H])C([H])([H])[C@]([H])(N2C([H])([H])C([H])([H])N(C([H])([H])c3c([H])c([H])c(F)c([H])c3[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]
| 412.216221
| 59
| 30
| 6
| 5
| 0
| 5
| 5
| 1
| false
| false
| -88.989483
| -75.583922
| -13.405561
| -88.476505
| -88.559168
| -0.722
| 0.338
| 0.386
| 0.886
| -26.515
| -20.132
| 8.559
| 9.505
| 5.78
| 17.956
| 0.016646
| 0.001359
| 0.001312
| 14,956.831
| 888.752
| 1,481.254
| 17,326.837
| 100.57
| 2.981
| 4.968
| 108.519
| 92.817
| 37.24
| 43.922
| 173.979
| -0.345013
| -0.241372
| 0.103641
| -0.293193
| 35,649.408451
| 288.345903
| -1,365.593559
| -1,355.316021
| -10.277538
| -0.892481
| -0.186172
| 0.547867
| 1.063645
| 0.016474
| 0.001358
| 0.001311
| -131.733429
| 2,790.741015
| -7,406.507852
| 3,381.960379
| -0.277609
| 0.047071
| 0.32468
|
CHEMBL100149
|
conf_01
|
[H]O[C@]1(c2c([H])c([H])c3c(c2[H])OC([H])([H])O3)C([H])([H])C([H])([H])[C@]([H])(N2C([H])([H])C([H])([H])N(C([H])([H])c3c([H])c([H])c(F)c([H])c3[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]
| 412.216221
| 59
| 30
| 6
| 5
| 0
| 5
| 5
| 1
| false
| false
| -89.001064
| -75.583922
| -13.417142
| -88.487711
| -88.568903
| 0.613
| 1.741
| 1.609
| 2.448
| 10.447
| -1.632
| -8.373
| -5.821
| -12.276
| -2.074
| 0.008089
| 0.002225
| 0.001896
| 14,754.871
| 888.752
| 1,481.254
| 17,124.878
| 100.464
| 2.981
| 4.968
| 108.413
| 89.858
| 37.101
| 43.922
| 170.882
| -0.333547
| -0.237639
| 0.095908
| -0.285593
| 35,610.804462
| 288.190287
| -1,365.606142
| -1,355.316021
| -10.290121
| 0.791136
| 0.787227
| 0.915853
| 1.443748
| 0.007795
| 0.002212
| 0.001871
| -131.742059
| 2,910.285897
| -7,646.082795
| 3,501.989393
| -0.267528
| 0.050963
| 0.318491
|
CHEMBL100149
|
conf_02
|
[H]O[C@]1(c2c([H])c([H])c3c(c2[H])OC([H])([H])O3)C([H])([H])C([H])([H])[C@]([H])(N2C([H])([H])C([H])([H])N(C([H])([H])c3c([H])c([H])c(F)c([H])c3[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H]
| 412.216221
| 59
| 30
| 6
| 5
| 0
| 5
| 5
| 1
| false
| false
| -88.996718
| -75.583922
| -13.412796
| -88.48345
| -88.565712
| 3.634
| -0.414
| 3.385
| 4.984
| -18.935
| 2.156
| 16.329
| -15.148
| -2.758
| 2.606
| 0.012228
| 0.001588
| 0.00151
| 14,939.598
| 888.752
| 1,481.254
| 17,309.604
| 100.539
| 2.981
| 4.968
| 108.488
| 91.96
| 37.252
| 43.922
| 173.134
| -0.336559
| -0.231809
| 0.10475
| -0.284184
| 35,620.782435
| 288.230678
| -1,365.599981
| -1,355.316021
| -10.28396
| 3.536578
| -0.293125
| 2.640368
| 4.423217
| 0.011729
| 0.001588
| 0.001502
| -131.739137
| 2,838.225227
| -7,501.877615
| 3,429.845893
| -0.274925
| 0.057978
| 0.332903
|
CHEMBL10015
|
conf_00
|
[H]c1c(-c2c([H])c([H])c([H])c([H])c2C(F)(F)F)nc(N(c2c(Br)c([H])c(N(C([H])([H])[H])C([H])([H])[H])c([H])c2OC([H])([H])[H])C([H])([H])C([H])([H])[H])nc1C([H])([H])[H]
| 508.108558
| 56
| 32
| 9
| 11
| 0
| 3
| 5
| 0
| false
| false
| -95.594653
| -82.786666
| -12.807987
| -95.13592
| -95.233326
| 6.326
| 3.317
| 3.274
| 7.858
| 6.018
| 3.496
| 12.96
| 23.397
| 0.843
| -18.977
| 0.004955
| 0.002951
| 0.002611
| 19,083.67
| 888.752
| 1,481.254
| 21,453.676
| 114.561
| 2.981
| 4.968
| 122.51
| 123.469
| 36.99
| 44.55
| 205.009
| -0.34639
| -0.260331
| 0.086059
| -0.303361
| 40,112.520178
| 311.094483
| -4,057.044181
| -4,047.183046
| -9.861134
| 4.177739
| 3.245614
| 1.724886
| 5.564418
| 0.004872
| 0.002877
| 0.002578
| -207.777043
| 4,065.588662
| -13,703.99575
| 5,789.188957
| -0.261419
| 0.025672
| 0.287091
|
CHEMBL10015
|
conf_02
|
[H]c1c(-c2c([H])c([H])c([H])c([H])c2C(F)(F)F)nc(N(c2c(Br)c([H])c(N(C([H])([H])[H])C([H])([H])[H])c([H])c2OC([H])([H])[H])C([H])([H])C([H])([H])[H])nc1C([H])([H])[H]
| 508.108558
| 56
| 32
| 9
| 11
| 0
| 3
| 5
| 0
| false
| false
| -95.594872
| -82.786666
| -12.808207
| -95.136177
| -95.233074
| 3.955
| 3.139
| 0.918
| 5.132
| 8.158
| 8.044
| 15.851
| 15.994
| 1.446
| -24.009
| 0.005279
| 0.002949
| 0.002624
| 19,030.694
| 888.752
| 1,481.254
| 21,400.701
| 114.523
| 2.981
| 4.968
| 122.472
| 122.465
| 36.923
| 44.55
| 203.939
| -0.353507
| -0.263232
| 0.090275
| -0.308369
| 40,085.443333
| 310.976216
| -4,057.044769
| -4,047.183046
| -9.861722
| 1.759849
| 2.852708
| -0.377713
| 3.373082
| 0.005252
| 0.002907
| 0.002598
| -207.776589
| 4,100.74721
| -13,773.772221
| 5,823.808319
| -0.264478
| 0.022438
| 0.286916
|
CHEMBL10015
|
conf_01
|
[H]c1c(-c2c([H])c([H])c([H])c([H])c2C(F)(F)F)nc(N(c2c(Br)c([H])c(N(C([H])([H])[H])C([H])([H])[H])c([H])c2OC([H])([H])[H])C([H])([H])C([H])([H])[H])nc1C([H])([H])[H]
| 508.108558
| 56
| 32
| 9
| 11
| 0
| 3
| 5
| 0
| false
| false
| -95.598963
| -82.786666
| -12.812297
| -95.140165
| -95.236276
| 1.144
| 2.397
| 3.281
| 4.222
| 19.622
| 1.253
| 5.094
| 20.767
| -2.46
| -24.716
| 0.004712
| 0.003962
| 0.003178
| 18,932.956
| 888.752
| 1,481.254
| 21,302.963
| 114.371
| 2.981
| 4.968
| 122.32
| 121.181
| 36.552
| 44.55
| 202.284
| -0.345373
| -0.265894
| 0.07948
| -0.305634
| 40,128.682181
| 311.148589
| -4,057.044327
| -4,047.183046
| -9.861281
| 0.376659
| 2.56633
| 1.722707
| 3.113782
| 0.004686
| 0.003924
| 0.003169
| -207.780328
| 4,232.08319
| -14,037.962217
| 5,956.666589
| -0.257148
| 0.019328
| 0.276477
|
CHEMBL100150
|
conf_01
|
[H]c1nc([H])c([C@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C(=O)N([H])C([H])([H])C([H])([H])[H])c5c([H])c(-c6c([H])c([H])c(F)c([H])c6[H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H]
| 510.152575
| 60
| 37
| 8
| 6
| 1
| 6
| 6
| 1
| false
| false
| -101.678588
| -86.780006
| -14.898582
| -101.195583
| -101.292288
| 1.164
| 0.77
| 4.328
| 4.547
| 13.818
| -15.564
| 13.735
| -5.68
| 4.496
| -27.552
| 0.004186
| 0.001792
| 0.001555
| 18,821.453
| 888.752
| 1,481.254
| 21,191.459
| 119.445
| 2.981
| 4.968
| 127.394
| 120.807
| 38.168
| 44.558
| 203.533
| -0.383168
| -0.276008
| 0.10716
| -0.329588
| 52,100.477052
| 361.584805
| -1,984.667662
| -1,973.331644
| -11.336017
| -0.164104
| 0.953561
| 3.957276
| 4.073848
| 0.00418
| 0.001788
| 0.001553
| -171.578243
| 3,952.484326
| -10,569.115323
| 4,803.592679
| -0.293497
| 0.01207
| 0.305567
|
CHEMBL100150
|
conf_00
|
[H]c1nc([H])c([C@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C(=O)N([H])C([H])([H])C([H])([H])[H])c5c([H])c(-c6c([H])c([H])c(F)c([H])c6[H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H]
| 510.152575
| 60
| 37
| 8
| 6
| 1
| 6
| 6
| 1
| false
| false
| -101.684294
| -86.780006
| -14.904289
| -101.201152
| -101.297384
| -2.692
| -4.481
| -2.595
| 5.836
| 0.877
| -14.932
| -31.259
| 15.262
| 4.316
| 30.381
| 0.004087
| 0.00166
| 0.001243
| 18,724.993
| 888.752
| 1,481.254
| 21,094.999
| 119.244
| 2.981
| 4.968
| 127.193
| 119.489
| 38.49
| 44.558
| 202.537
| -0.374927
| -0.276235
| 0.098692
| -0.325581
| 52,087.093491
| 361.502464
| -1,984.673845
| -1,973.331644
| -11.342201
| -2.639169
| -3.41854
| -2.060828
| 4.785252
| 0.004076
| 0.001648
| 0.001238
| -171.579308
| 3,852.110949
| -10,368.944893
| 4,703.788541
| -0.291152
| 0.012333
| 0.303485
|
CHEMBL100150
|
conf_02
|
[H]c1nc([H])c([C@]2([H])SC([H])([H])c3c(C(=O)c4c([H])n(C(=O)N([H])C([H])([H])C([H])([H])[H])c5c([H])c(-c6c([H])c([H])c(F)c([H])c6[H])c([H])c([H])c45)c([H])c([H])n32)c([H])c1[H]
| 510.152575
| 60
| 37
| 8
| 6
| 1
| 6
| 6
| 1
| false
| false
| -101.684798
| -86.780006
| -14.904792
| -101.201663
| -101.298056
| -3.06
| -2.793
| 2.041
| 4.618
| 1.372
| -25.154
| -21.68
| 0.28
| 16.026
| 20.308
| 0.004512
| 0.001547
| 0.001195
| 18,745.031
| 888.752
| 1,481.254
| 21,115.037
| 119.311
| 2.981
| 4.968
| 127.26
| 119.816
| 38.502
| 44.558
| 202.875
| -0.374088
| -0.274623
| 0.099465
| -0.324355
| 52,083.704771
| 361.489172
| -1,984.673615
| -1,973.331644
| -11.341971
| -3.005207
| -2.018536
| 1.673025
| 3.988078
| 0.004514
| 0.001535
| 0.001188
| -171.579501
| 3,839.720402
| -10,344.249635
| 4,691.484305
| -0.290577
| 0.013892
| 0.304469
|
CHEMBL100154
|
conf_01
|
[H]OP(=O)(O[H])[C@]([H])(N([H])c1nc([H])c([H])c([H])c1C([H])([H])[H])[P@@](=O)(O[H])C([H])([H])[H]
| 280.037795
| 31
| 17
| 9
| 9
| 2
| 1
| 7
| 4
| false
| false
| -55.720684
| -48.65317
| -7.067514
| -55.474985
| -55.54151
| 1.825
| 4.501
| -0.996
| 4.959
| 10.425
| -9.276
| -6.366
| 7.27
| -8.058
| -4.059
| 0.021286
| 0.010414
| 0.008193
| 10,510.434
| 888.752
| 1,481.254
| 12,880.44
| 67.251
| 2.981
| 4.968
| 75.2
| 64.09
| 33.152
| 42.769
| 140.012
| -0.375597
| -0.245491
| 0.130106
| -0.310544
| 13,304.459124
| 181.218506
| -1,480.676046
| -1,475.626764
| -5.049282
| 1.932209
| 3.401171
| -0.658617
| 3.966758
| 0.021248
| 0.010133
| 0.008012
| -107.194335
| 1,686.44792
| -5,389.451589
| 2,329.545931
| -0.294553
| 0.041017
| 0.335569
|
CHEMBL100154
|
conf_02
|
[H]OP(=O)(O[H])[C@]([H])(N([H])c1nc([H])c([H])c([H])c1C([H])([H])[H])[P@@](=O)(O[H])C([H])([H])[H]
| 280.037795
| 31
| 17
| 9
| 9
| 2
| 1
| 7
| 4
| false
| false
| -55.727329
| -48.65317
| -7.074158
| -55.482539
| -55.54863
| 1.769
| -4.555
| 4.555
| 6.679
| 14.644
| 8.445
| -2.593
| -6.536
| 8.159
| -12.052
| 0.021691
| 0.01015
| 0.007995
| 10,375.542
| 888.752
| 1,481.254
| 12,745.549
| 66.406
| 2.981
| 4.968
| 74.355
| 63.149
| 33.183
| 42.769
| 139.102
| -0.380212
| -0.254274
| 0.125938
| -0.317243
| 13,298.6878
| 181.106553
| -1,480.69608
| -1,475.626764
| -5.069316
| 2.060867
| -4.021682
| 4.26248
| 6.212072
| 0.020926
| 0.009895
| 0.007738
| -107.197256
| 1,683.742327
| -5,383.66543
| 2,326.447623
| -0.301264
| 0.029437
| 0.330702
|
CHEMBL100156
|
conf_00
|
[H]c1sc([H])c(-c2c([H])c([H])c(S(=O)(=O)C([H])([H])[H])c([H])c2[H])c1-c1c([H])c([H])c([H])c([H])c1[H]
| 314.043522
| 35
| 21
| 4
| 4
| 0
| 3
| 3
| 0
| false
| false
| -58.118303
| -49.822925
| -8.295378
| -57.840678
| -57.908233
| -4.893
| -0.773
| -3.439
| 6.029
| -21.045
| -10.327
| 8.872
| -18.779
| -7.765
| 12.173
| 0.014016
| 0.005256
| 0.004092
| 10,359.188
| 888.752
| 1,481.254
| 12,729.194
| 68.368
| 2.981
| 4.968
| 76.317
| 64.13
| 34.937
| 43.113
| 142.181
| -0.393074
| -0.272495
| 0.12058
| -0.332784
| 20,658.373424
| 231.371508
| -1,601.892962
| -1,595.499806
| -6.393155
| -4.437448
| -0.815594
| -2.950196
| 5.390714
| 0.013068
| 0.005238
| 0.004019
| -116.609245
| 1,845.536388
| -5,859.948076
| 2,529.154291
| -0.310088
| 0.009076
| 0.319164
|
CHEMBL100156
|
conf_01
|
[H]c1sc([H])c(-c2c([H])c([H])c(S(=O)(=O)C([H])([H])[H])c([H])c2[H])c1-c1c([H])c([H])c([H])c([H])c1[H]
| 314.043522
| 35
| 21
| 4
| 4
| 0
| 3
| 3
| 0
| false
| false
| -58.118369
| -49.822925
| -8.295444
| -57.840726
| -57.908438
| -2.036
| 0.053
| 4.885
| 5.293
| 3.876
| -2.435
| 4.936
| 26.577
| 4.063
| -8.811
| 0.013986
| 0.005171
| 0.004042
| 10,380.778
| 888.752
| 1,481.254
| 12,750.785
| 68.386
| 2.981
| 4.968
| 76.335
| 64.431
| 34.967
| 43.113
| 142.512
| -0.391025
| -0.272564
| 0.118462
| -0.331794
| 20,656.097247
| 231.360485
| -1,601.892937
| -1,595.499806
| -6.393131
| -1.933551
| -0.052288
| 4.381037
| 4.789033
| 0.013674
| 0.005174
| 0.00402
| -116.610013
| 1,841.216961
| -5,851.496104
| 2,525.02243
| -0.308229
| 0.008782
| 0.317011
|
CHEMBL100156
|
conf_02
|
[H]c1sc([H])c(-c2c([H])c([H])c(S(=O)(=O)C([H])([H])[H])c([H])c2[H])c1-c1c([H])c([H])c([H])c([H])c1[H]
| 314.043522
| 35
| 21
| 4
| 4
| 0
| 3
| 3
| 0
| false
| false
| -58.11827
| -49.822925
| -8.295346
| -57.840617
| -57.908383
| -5.614
| 2.29
| -0.097
| 6.064
| -30.442
| 9.148
| 18.946
| 4.892
| -3.472
| 11.495
| 0.01401
| 0.005269
| 0.004099
| 10,395.337
| 888.752
| 1,481.254
| 12,765.343
| 68.407
| 2.981
| 4.968
| 76.356
| 64.577
| 34.933
| 43.113
| 142.624
| -0.393407
| -0.272607
| 0.1208
| -0.333007
| 20,658.224158
| 231.370143
| -1,601.892774
| -1,595.499806
| -6.392968
| -5.082215
| 1.894061
| 0.006704
| 5.42369
| 0.013047
| 0.005268
| 0.004016
| -116.610768
| 1,846.199677
| -5,861.273415
| 2,529.81808
| -0.310621
| 0.008992
| 0.319613
|
CHEMBL100159
|
conf_00
|
[H]Oc1nc([H])c(-c2c([H])c([H])c3c(C(=O)c4c([H])c([H])n5c4C([H])([H])S[C@]5([H])c4c([H])nc([H])c([H])c4[H])c([H])n(C(=O)N(C([H])([H])[H])C([H])([H])[H])c3c2[H])c(O[H])n1
| 526.142324
| 60
| 38
| 11
| 8
| 1
| 6
| 10
| 2
| false
| false
| -106.173143
| -90.927452
| -15.24569
| -105.696545
| -105.794541
| -4.016
| 0.475
| 0.572
| 4.083
| 26.683
| 10.67
| -23.745
| 10.836
| 7.265
| -2.938
| 0.004341
| 0.001751
| 0.001432
| 19,448.603
| 888.752
| 1,481.254
| 21,818.609
| 122.925
| 2.981
| 4.968
| 130.874
| 123.362
| 38.237
| 44.649
| 206.248
| -0.375044
| -0.272417
| 0.102627
| -0.32373
| 52,807.67557
| 361.642544
| -2,067.885538
| -2,056.616673
| -11.268864
| -3.791051
| 0.217446
| 0.120861
| 3.799205
| 0.004309
| 0.001751
| 0.001429
| -178.241085
| 4,202.630088
| -11,182.49586
| 5,090.274121
| -0.289155
| 0.014612
| 0.303767
|
CHEMBL100159
|
conf_01
|
[H]Oc1nc([H])c(-c2c([H])c([H])c3c(C(=O)c4c([H])c([H])n5c4C([H])([H])S[C@]5([H])c4c([H])nc([H])c([H])c4[H])c([H])n(C(=O)N(C([H])([H])[H])C([H])([H])[H])c3c2[H])c(O[H])n1
| 526.142324
| 60
| 38
| 11
| 8
| 1
| 6
| 10
| 2
| false
| false
| -106.173821
| -90.927452
| -15.246368
| -105.697099
| -105.794806
| -0.656
| -2.618
| 2.259
| 3.521
| -3.595
| 23.443
| 33.875
| -1.939
| -5.978
| -30.28
| 0.003279
| 0.002592
| 0.001658
| 19,375.574
| 888.752
| 1,481.254
| 21,745.58
| 122.786
| 2.981
| 4.968
| 130.736
| 123.012
| 37.98
| 44.649
| 205.642
| -0.377963
| -0.275369
| 0.102595
| -0.326666
| 52,814.581085
| 361.666415
| -2,067.885768
| -2,056.616673
| -11.269095
| -1.188409
| -2.981151
| 1.877544
| 3.718165
| 0.003269
| 0.002592
| 0.001656
| -178.241917
| 4,291.089774
| -11,359.225406
| 5,178.545751
| -0.288547
| 0.0116
| 0.300147
|
CHEMBL100159
|
conf_02
|
[H]Oc1nc([H])c(-c2c([H])c([H])c3c(C(=O)c4c([H])c([H])n5c4C([H])([H])S[C@]5([H])c4c([H])nc([H])c([H])c4[H])c([H])n(C(=O)N(C([H])([H])[H])C([H])([H])[H])c3c2[H])c(O[H])n1
| 526.142324
| 60
| 38
| 11
| 8
| 1
| 6
| 10
| 2
| false
| false
| -106.173407
| -90.927452
| -15.245955
| -105.696769
| -105.794641
| -4.067
| 0.071
| 1.334
| 4.279
| 27.357
| 11.37
| -29.568
| 6.105
| 5.394
| 2.211
| 0.004299
| 0.001814
| 0.001459
| 19,426.014
| 888.752
| 1,481.254
| 21,796.021
| 122.899
| 2.981
| 4.968
| 130.848
| 123.147
| 38.193
| 44.649
| 205.989
| -0.374899
| -0.272311
| 0.102588
| -0.323605
| 52,804.542612
| 361.627806
| -2,067.885924
| -2,056.616673
| -11.269251
| -3.779206
| 0.04286
| 0.790174
| 3.861167
| 0.004273
| 0.001814
| 0.001457
| -178.242159
| 4,222.424756
| -11,222.143423
| 5,110.12797
| -0.287961
| 0.015235
| 0.303195
|
CHEMBL10016
|
conf_00
|
[H]OC(=O)c1c(-c2c([H])c([H])c3c(c2[H])OC([H])([H])O3)c2c([H])c(OC([H])([H])[H])c(OC([H])([H])c3c([H])c([H])c([H])c([H])c3[H])c([H])c2n1C([H])([H])c1c([H])c([H])c2c(c1[H])OC([H])([H])O2
| 551.158017
| 66
| 41
| 9
| 9
| 0
| 7
| 9
| 1
| false
| false
| -116.783314
| -99.969233
| -16.814081
| -116.253227
| -116.354066
| 0.92
| 0.142
| -0.435
| 1.027
| -1.582
| -5.317
| 8.148
| 6.057
| 1.852
| -6.566
| 0.004635
| 0.001662
| 0.001331
| 20,428.7
| 888.752
| 1,481.254
| 22,798.706
| 130.44
| 2.981
| 4.968
| 138.389
| 129.149
| 38.296
| 44.788
| 212.232
| -0.361951
| -0.272416
| 0.089535
| -0.317183
| 57,879.495231
| 377.007142
| -1,888.994282
| -1,876.437355
| -12.556927
| 0.370464
| 0.584922
| 0.257982
| 0.738872
| 0.004614
| 0.001655
| 0.001325
| -178.924197
| 4,618.849304
| -11,765.157329
| 5,436.294693
| -0.268293
| 0.011481
| 0.279774
|
CHEMBL10016
|
conf_01
|
[H]OC(=O)c1c(-c2c([H])c([H])c3c(c2[H])OC([H])([H])O3)c2c([H])c(OC([H])([H])[H])c(OC([H])([H])c3c([H])c([H])c([H])c([H])c3[H])c([H])c2n1C([H])([H])c1c([H])c([H])c2c(c1[H])OC([H])([H])O2
| 551.158017
| 66
| 41
| 9
| 9
| 0
| 7
| 9
| 1
| false
| false
| -116.778714
| -99.969233
| -16.809481
| -116.24865
| -116.350057
| 4.76
| -3.568
| -0.191
| 5.952
| -7.132
| 2.161
| 1.581
| 0.808
| 7.197
| 5.551
| 0.002879
| 0.002144
| 0.00154
| 20,457.945
| 888.752
| 1,481.254
| 22,827.951
| 130.517
| 2.981
| 4.968
| 138.466
| 130.271
| 38.371
| 44.788
| 213.429
| -0.356248
| -0.270088
| 0.086161
| -0.313168
| 57,865.130476
| 376.957071
| -1,888.98705
| -1,876.437355
| -12.549694
| 3.467755
| -3.128063
| 0.205487
| 4.674648
| 0.002873
| 0.002127
| 0.00153
| -178.922814
| 4,614.386737
| -11,756.743216
| 5,432.347558
| -0.26055
| 0.013516
| 0.274066
|
CHEMBL10016
|
conf_02
|
[H]OC(=O)c1c(-c2c([H])c([H])c3c(c2[H])OC([H])([H])O3)c2c([H])c(OC([H])([H])[H])c(OC([H])([H])c3c([H])c([H])c([H])c([H])c3[H])c([H])c2n1C([H])([H])c1c([H])c([H])c2c(c1[H])OC([H])([H])O2
| 551.158017
| 66
| 41
| 9
| 9
| 0
| 7
| 9
| 1
| false
| false
| -116.785053
| -99.969233
| -16.815821
| -116.254812
| -116.354968
| -0.854
| -0.206
| -2.069
| 2.249
| -2.935
| -6.306
| 7.218
| 0.912
| -3.624
| -4.283
| 0.003476
| 0.002239
| 0.001664
| 20,272.215
| 888.752
| 1,481.254
| 22,642.221
| 130.255
| 2.981
| 4.968
| 138.204
| 127.944
| 38.064
| 44.788
| 210.796
| -0.363152
| -0.273926
| 0.089226
| -0.318539
| 57,851.129494
| 376.895449
| -1,888.999088
| -1,876.437355
| -12.561733
| -1.639426
| -0.121866
| -2.203609
| 2.749266
| 0.00346
| 0.002235
| 0.001659
| -178.921815
| 4,730.843703
| -11,989.677673
| 5,548.816757
| -0.267058
| 0.011117
| 0.278175
|
CHEMBL100162
|
conf_00
|
[H]c1c([H])c([H])c(C([H])([H])Sc2c([H])c([H])c([H])c([H])c2N(C(=O)c2sc3c([H])c([H])c([H])c([H])c3c2[H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[H])c([H])c1[H]
| 446.148655
| 57
| 31
| 5
| 10
| 0
| 4
| 4
| 1
| false
| false
| -85.338343
| -72.128427
| -13.209917
| -84.858769
| -84.949083
| 2.91
| 2.44
| -4.839
| 6.153
| 4.85
| 2.041
| 1.497
| 10.479
| 2.558
| -6.348
| 0.007086
| 0.003151
| 0.00286
| 16,913.611
| 888.752
| 1,481.254
| 19,283.618
| 107.168
| 2.981
| 4.968
| 115.117
| 109.443
| 36.479
| 44.159
| 190.081
| -0.352855
| -0.272097
| 0.080758
| -0.312476
| 45,456.362684
| 340.248202
| -1,986.060473
| -1,975.780768
| -10.279704
| 2.33293
| 1.374064
| -4.079405
| 4.896137
| 0.006977
| 0.003042
| 0.002788
| -156.542958
| 3,496.76441
| -9,671.766404
| 4,345.539786
| -0.288183
| 0.008125
| 0.296308
|
CHEMBL100162
|
conf_01
|
[H]c1c([H])c([H])c(C([H])([H])Sc2c([H])c([H])c([H])c([H])c2N(C(=O)c2sc3c([H])c([H])c([H])c([H])c3c2[H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[H])c([H])c1[H]
| 446.148655
| 57
| 31
| 5
| 10
| 0
| 4
| 4
| 1
| false
| false
| -85.336951
| -72.128427
| -13.208525
| -84.857115
| -84.947458
| 2.509
| 0.696
| -4.42
| 5.13
| -2.255
| 5.098
| 9.22
| 9.946
| 4.156
| -6.965
| 0.004652
| 0.003742
| 0.002615
| 16,963.923
| 888.752
| 1,481.254
| 19,333.929
| 107.21
| 2.981
| 4.968
| 115.159
| 109.17
| 36.815
| 44.159
| 190.144
| -0.351155
| -0.273232
| 0.077923
| -0.312193
| 45,387.699249
| 339.995345
| -1,986.05394
| -1,975.780768
| -10.273171
| 2.334476
| 0.55902
| -3.671324
| 4.386445
| 0.004649
| 0.003712
| 0.0026
| -156.538747
| 3,404.643369
| -9,487.241741
| 4,253.132262
| -0.288324
| 0.008229
| 0.296553
|
CHEMBL100162
|
conf_02
|
[H]c1c([H])c([H])c(C([H])([H])Sc2c([H])c([H])c([H])c([H])c2N(C(=O)c2sc3c([H])c([H])c([H])c([H])c3c2[H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])[H])c([H])c1[H]
| 446.148655
| 57
| 31
| 5
| 10
| 0
| 4
| 4
| 1
| false
| false
| -85.3417
| -72.128427
| -13.213274
| -84.861844
| -84.94987
| 0.234
| 1.54
| -3.108
| 3.477
| -7.825
| -9.012
| 11.983
| 7.316
| 11.307
| -4.158
| 0.007923
| 0.003576
| 0.003346
| 16,613.737
| 888.752
| 1,481.254
| 18,983.743
| 106.835
| 2.981
| 4.968
| 114.784
| 105.021
| 36.086
| 44.159
| 185.266
| -0.358343
| -0.276378
| 0.081965
| -0.31736
| 45,426.225406
| 340.12838
| -1,986.068231
| -1,975.780768
| -10.287463
| 0.381169
| 1.735933
| -2.842869
| 3.352709
| 0.007872
| 0.003531
| 0.003316
| -156.555081
| 3,609.723422
| -9,898.020051
| 4,458.847248
| -0.287183
| 0.005517
| 0.292699
|
CHEMBL100163
|
conf_00
|
[H]c1c([H])c([H])c(C#CC([H])([H])Oc2nsnc2[C@]2([H])C([H])([H])N3C([H])([H])C([H])([H])[C@@]2([H])C3([H])[H])c([H])c1[H]
| 311.109233
| 39
| 22
| 5
| 3
| 2
| 4
| 5
| 0
| false
| false
| -61.109921
| -51.906782
| -9.20314
| -60.784387
| -60.851797
| 1.357
| 0.834
| -0.455
| 1.657
| 1.897
| 2.862
| 0.573
| -2.926
| 9.258
| -2.469
| 0.013584
| 0.005108
| 0.004555
| 10,035.454
| 888.752
| 1,481.254
| 12,405.46
| 67.206
| 2.981
| 4.968
| 75.155
| 63.902
| 34.89
| 43.084
| 141.876
| -0.363806
| -0.274807
| 0.088999
| -0.319307
| 20,346.658694
| 221.721984
| -1,294.539806
| -1,287.625926
| -6.913879
| 1.675228
| 0.804123
| 0.084065
| 1.860126
| 0.012402
| 0.005111
| 0.004418
| -106.834735
| 1,873.744914
| -5,488.690326
| 2,427.271038
| -0.299832
| 0.023355
| 0.323187
|
CHEMBL100163
|
conf_01
|
[H]c1c([H])c([H])c(C#CC([H])([H])Oc2nsnc2[C@]2([H])C([H])([H])N3C([H])([H])C([H])([H])[C@@]2([H])C3([H])[H])c([H])c1[H]
| 311.109233
| 39
| 22
| 5
| 3
| 2
| 4
| 5
| 0
| false
| false
| -61.109445
| -51.906782
| -9.202663
| -60.78411
| -60.852636
| 2.455
| 0.391
| -1.207
| 2.764
| 1.272
| 2.46
| -1.583
| 6.847
| -0.656
| 0.311
| 0.015198
| 0.003463
| 0.002914
| 10,227.247
| 888.752
| 1,481.254
| 12,597.253
| 67.448
| 2.981
| 4.968
| 75.397
| 65.531
| 35.608
| 43.084
| 144.224
| -0.362329
| -0.275267
| 0.087062
| -0.318798
| 20,339.031985
| 221.662603
| -1,294.540556
| -1,287.625926
| -6.91463
| 2.490218
| 0.308963
| -1.088227
| 2.73512
| 0.013817
| 0.003456
| 0.002861
| -106.831811
| 1,767.015651
| -5,275.07563
| 2,320.378544
| -0.299311
| 0.021115
| 0.320426
|
CHEMBL100163
|
conf_02
|
[H]c1c([H])c([H])c(C#CC([H])([H])Oc2nsnc2[C@]2([H])C([H])([H])N3C([H])([H])C([H])([H])[C@@]2([H])C3([H])[H])c([H])c1[H]
| 311.109233
| 39
| 22
| 5
| 3
| 2
| 4
| 5
| 0
| false
| false
| -61.11063
| -51.906782
| -9.203849
| -60.785269
| -60.853936
| 1.728
| -1.195
| -1.845
| 2.795
| 0.672
| 9.722
| 3.207
| 2.751
| 3.534
| -3.879
| 0.019058
| 0.003632
| 0.003572
| 10,171.888
| 888.752
| 1,481.254
| 12,541.894
| 67.331
| 2.981
| 4.968
| 75.28
| 66.304
| 35.134
| 43.084
| 144.522
| -0.362498
| -0.274318
| 0.088181
| -0.318408
| 20,339.130653
| 221.651682
| -1,294.541926
| -1,287.625926
| -6.916
| 1.925373
| -1.02441
| -1.455249
| 2.621875
| 0.017628
| 0.003623
| 0.003517
| -106.832321
| 1,812.685861
| -5,366.605011
| 2,366.238036
| -0.302273
| 0.024582
| 0.326854
|
CHEMBL100165
|
conf_02
|
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])Oc1c(-c2c([H])c([H])c(F)c([H])c2[H])c([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H]
| 418.215552
| 61
| 30
| 6
| 16
| 2
| 2
| 5
| 3
| false
| false
| -92.297279
| -78.694453
| -13.602826
| -91.765214
| -91.859741
| -5.856
| 3.657
| -3.695
| 7.832
| -7.992
| 6.098
| 4.327
| -18.804
| -0.944
| 3.664
| 0.004554
| 0.004067
| 0.002896
| 18,330.832
| 888.752
| 1,481.254
| 20,700.839
| 114.167
| 2.981
| 4.968
| 122.116
| 118.332
| 36.652
| 43.965
| 198.949
| -0.38823
| -0.253879
| 0.134351
| -0.321054
| 36,241.407167
| 290.483327
| -1,407.769114
| -1,397.229532
| -10.539582
| -4.791726
| 1.966699
| -3.338139
| 6.162119
| 0.00434
| 0.004068
| 0.00281
| -134.557862
| 3,091.276794
| -8,066.856605
| 3,702.426262
| -0.303956
| 0.028844
| 0.3328
|
CHEMBL100165
|
conf_00
|
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])Oc1c(-c2c([H])c([H])c(F)c([H])c2[H])c([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H]
| 418.215552
| 61
| 30
| 6
| 16
| 2
| 2
| 5
| 3
| false
| false
| -92.292955
| -78.694453
| -13.598502
| -91.761396
| -91.853698
| -4.155
| -2.049
| 1.235
| 4.794
| 5.65
| -9.74
| 15.402
| 6.29
| 14.829
| -21.052
| 0.005598
| 0.004245
| 0.003128
| 18,145.185
| 888.752
| 1,481.254
| 20,515.191
| 114.179
| 2.981
| 4.968
| 122.128
| 113.974
| 36.328
| 43.965
| 194.267
| -0.39056
| -0.261462
| 0.129098
| -0.326011
| 36,222.260928
| 290.429481
| -1,407.763649
| -1,397.229532
| -10.534117
| -3.524677
| -2.336982
| 2.158573
| 4.748081
| 0.005547
| 0.00417
| 0.00308
| -134.560949
| 3,183.923276
| -8,251.506511
| 3,794.4433
| -0.30819
| 0.020953
| 0.329143
|
CHEMBL100165
|
conf_01
|
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])Oc1c(-c2c([H])c([H])c(F)c([H])c2[H])c([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H]
| 418.215552
| 61
| 30
| 6
| 16
| 2
| 2
| 5
| 3
| false
| false
| -92.30145
| -78.694453
| -13.606997
| -91.76949
| -91.862722
| -7.739
| -1.103
| -2.798
| 8.303
| -24.08
| -16.27
| 5.761
| -24.484
| -4.584
| 18.319
| 0.007302
| 0.002754
| 0.0023
| 18,099.4
| 888.752
| 1,481.254
| 20,469.406
| 113.437
| 2.981
| 4.968
| 121.386
| 115.457
| 36.799
| 43.965
| 196.222
| -0.393407
| -0.257827
| 0.135581
| -0.325617
| 36,280.185855
| 290.630062
| -1,407.77803
| -1,397.229532
| -10.548498
| -7.043104
| -2.022757
| -2.126573
| 7.630149
| 0.007219
| 0.00268
| 0.00224
| -134.55809
| 3,039.384833
| -7,962.752957
| 3,650.204116
| -0.312077
| 0.02532
| 0.337397
|
CHEMBL100169
|
conf_01
|
[H]c1c([H])c([H])c([N+](=O)[O-])c(N([H])C(=O)C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N3C([H])([H])c4c([H])c([H])c([H])c([H])c4C([H])([H])[C@@]3([H])C2([H])[H])c1[H]
| 380.184841
| 52
| 28
| 7
| 5
| 1
| 4
| 5
| 1
| true
| false
| -81.046498
| -68.828928
| -12.217571
| -80.602658
| -80.682294
| -1.416
| -2.204
| -0.394
| 2.648
| -0.3
| -31.083
| -12.443
| -12.649
| -3.761
| 12.744
| 0.016643
| 0.001813
| 0.001768
| 13,537.5
| 888.752
| 1,481.254
| 15,907.507
| 89.926
| 2.981
| 4.968
| 97.876
| 87.269
| 36.658
| 43.681
| 167.608
| -0.330844
| -0.32313
| 0.007714
| -0.326986
| 30,335.504846
| 268.489984
| -1,257.981744
| -1,248.839621
| -9.142123
| 0.34346
| -1.405105
| -0.344858
| 1.487014
| 0.016567
| 0.001782
| 0.00174
| -121.56904
| 2,468.884078
| -6,615.156464
| 3,009.902969
| -0.258329
| -0.038014
| 0.220316
|
CHEMBL100169
|
conf_02
|
[H]c1c([H])c([H])c([N+](=O)[O-])c(N([H])C(=O)C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N3C([H])([H])c4c([H])c([H])c([H])c([H])c4C([H])([H])[C@@]3([H])C2([H])[H])c1[H]
| 380.184841
| 52
| 28
| 7
| 5
| 1
| 4
| 5
| 1
| true
| false
| -81.05655
| -68.828928
| -12.227623
| -80.612985
| -80.689497
| -0.961
| 0.399
| -1.716
| 2.008
| -3.596
| -0.355
| 20.271
| 4.427
| 4.552
| -16.675
| 0.009154
| 0.006193
| 0.005063
| 13,389.373
| 888.752
| 1,481.254
| 15,759.379
| 90.005
| 2.981
| 4.968
| 97.954
| 82.365
| 34.985
| 43.681
| 161.032
| -0.348935
| -0.320868
| 0.028066
| -0.334901
| 30,360.237023
| 268.599541
| -1,257.996378
| -1,248.839621
| -9.156758
| -0.579385
| -0.019264
| -0.929251
| 1.095246
| 0.00899
| 0.00617
| 0.005027
| -121.580006
| 2,897.92871
| -7,473.630553
| 3,439.343072
| -0.284279
| -0.033868
| 0.250411
|
CHEMBL100169
|
conf_00
|
[H]c1c([H])c([H])c([N+](=O)[O-])c(N([H])C(=O)C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N3C([H])([H])c4c([H])c([H])c([H])c([H])c4C([H])([H])[C@@]3([H])C2([H])[H])c1[H]
| 380.184841
| 52
| 28
| 7
| 5
| 1
| 4
| 5
| 1
| true
| false
| -81.057447
| -68.828928
| -12.22852
| -80.613865
| -80.691298
| 0.287
| -0.074
| -1.517
| 1.545
| -7.391
| -11.825
| 13.775
| 8.952
| 4.381
| -6.383
| 0.009412
| 0.004049
| 0.003341
| 13,420.236
| 888.752
| 1,481.254
| 15,790.242
| 89.93
| 2.981
| 4.968
| 97.879
| 83.497
| 35.793
| 43.681
| 162.971
| -0.352183
| -0.321993
| 0.030191
| -0.337088
| 30,385.49934
| 268.709324
| -1,258.000076
| -1,248.839621
| -9.160456
| 0.329289
| -0.211233
| -0.960778
| 1.037374
| 0.009286
| 0.00403
| 0.003317
| -121.565157
| 2,715.515699
| -7,108.580701
| 3,256.678296
| -0.29461
| -0.033684
| 0.260927
|
CHEMBL100170
|
conf_02
|
[H]c1c([H])c([H])c([N+](=O)[O-])c(N([H])C(=O)C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N3C([H])([H])c4c(c5c([H])c([H])c([H])c([H])c5n4[H])C([H])([H])[C@]3([H])C2([H])[H])c1[H]
| 419.19574
| 56
| 31
| 8
| 5
| 1
| 5
| 5
| 2
| false
| false
| -88.781947
| -75.414827
| -13.36712
| -88.307332
| -88.388709
| -4.732
| -2.803
| -3.995
| 6.799
| 38.147
| -12.695
| -15.259
| -0.087
| 3.909
| -22.888
| 0.007779
| 0.003764
| 0.003023
| 14,585.452
| 888.752
| 1,481.254
| 16,955.458
| 98.838
| 2.981
| 4.968
| 106.787
| 91.145
| 36.154
| 43.972
| 171.271
| -0.342745
| -0.326301
| 0.016444
| -0.334515
| 36,522.205213
| 295.440831
| -1,389.431396
| -1,379.460729
| -9.970667
| -4.103344
| -2.393554
| -3.808563
| 6.088652
| 0.007645
| 0.003761
| 0.003006
| -134.159071
| 3,217.979058
| -8,289.118376
| 3,815.923576
| -0.259171
| -0.037673
| 0.221498
|
CHEMBL100170
|
conf_00
|
[H]c1c([H])c([H])c([N+](=O)[O-])c(N([H])C(=O)C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N3C([H])([H])c4c(c5c([H])c([H])c([H])c([H])c5n4[H])C([H])([H])[C@]3([H])C2([H])[H])c1[H]
| 419.19574
| 56
| 31
| 8
| 5
| 1
| 5
| 5
| 2
| false
| false
| -88.789639
| -75.414827
| -13.374812
| -88.315383
| -88.396791
| 1.444
| -1.372
| 1.756
| 2.656
| 6.264
| -24.289
| 18.948
| 1.564
| -4.034
| -25.212
| 0.008212
| 0.002669
| 0.002495
| 14,678.827
| 888.752
| 1,481.254
| 17,048.834
| 99.075
| 2.981
| 4.968
| 107.024
| 90.731
| 36.633
| 43.972
| 171.336
| -0.345086
| -0.322911
| 0.022176
| -0.333999
| 36,482.554025
| 295.256357
| -1,389.432493
| -1,379.460729
| -9.971764
| 1.197424
| -1.47875
| 1.024768
| 2.161174
| 0.008146
| 0.002659
| 0.002485
| -134.172555
| 3,102.896146
| -8,058.561395
| 3,700.457729
| -0.270792
| -0.033823
| 0.236969
|
CHEMBL100170
|
conf_01
|
[H]c1c([H])c([H])c([N+](=O)[O-])c(N([H])C(=O)C([H])([H])C([H])([H])N2C([H])([H])C([H])([H])N3C([H])([H])c4c(c5c([H])c([H])c([H])c([H])c5n4[H])C([H])([H])[C@]3([H])C2([H])[H])c1[H]
| 419.19574
| 56
| 31
| 8
| 5
| 1
| 5
| 5
| 2
| false
| false
| -88.776285
| -75.414827
| -13.361458
| -88.302368
| -88.384668
| 6.598
| 0.607
| 1.97
| 6.913
| -35.494
| -27.374
| 17.867
| -22.421
| 6.332
| 17.627
| 0.0083
| 0.002002
| 0.00165
| 14,830.167
| 888.752
| 1,481.254
| 17,200.174
| 99.216
| 2.981
| 4.968
| 107.165
| 91.924
| 37.319
| 43.972
| 173.215
| -0.358139
| -0.329449
| 0.02869
| -0.343789
| 36,545.452952
| 295.531106
| -1,389.421243
| -1,379.460729
| -9.960514
| 5.66959
| 0.38397
| 1.464033
| 5.868141
| 0.008239
| 0.001973
| 0.001629
| -134.154895
| 2,910.971328
| -7,673.475162
| 3,507.285475
| -0.274484
| -0.035694
| 0.23879
|
CHEMBL100172
|
conf_00
|
[H]c1nc(N([H])c2c([H])c(OC([H])([H])[H])c(Cl)c([H])c2Cl)c2c(n1)N([H])c1c([H])c(OC([H])([H])[H])c(OC([H])([H])C([H])([H])OC([H])([H])[H])c([H])c1C2([H])[H]
| 476.101811
| 54
| 32
| 10
| 11
| 0
| 4
| 8
| 2
| false
| false
| -95.443793
| -82.567916
| -12.875877
| -95.00763
| -95.099605
| 2.62
| -0.564
| -0.958
| 2.848
| -7.348
| 0.204
| -12.678
| 9.255
| -2.35
| 20.026
| 0.004564
| 0.002732
| 0.002179
| 17,710.853
| 888.752
| 1,481.254
| 20,080.859
| 109.99
| 2.981
| 4.968
| 117.939
| 111.892
| 37.328
| 44.357
| 193.577
| -0.373367
| -0.261514
| 0.111853
| -0.317441
| 40,236.360005
| 311.015622
| -2,290.148576
| -2,280.586713
| -9.561863
| 2.846322
| 0.07848
| -0.772117
| 2.950233
| 0.004566
| 0.002588
| 0.002091
| -172.359892
| 3,614.497096
| -10,327.445546
| 4,595.206252
| -0.282546
| 0.024452
| 0.306998
|
CHEMBL100172
|
conf_01
|
[H]c1nc(N([H])c2c([H])c(OC([H])([H])[H])c(Cl)c([H])c2Cl)c2c(n1)N([H])c1c([H])c(OC([H])([H])[H])c(OC([H])([H])C([H])([H])OC([H])([H])[H])c([H])c1C2([H])[H]
| 476.101811
| 54
| 32
| 10
| 11
| 0
| 4
| 8
| 2
| false
| false
| -95.454532
| -82.567916
| -12.886617
| -95.018136
| -95.111294
| 3.52
| -0.226
| -3.271
| 4.811
| -21.25
| 9.589
| 15.198
| 5.231
| 2.415
| 6.052
| 0.006421
| 0.001689
| 0.001366
| 17,846.443
| 888.752
| 1,481.254
| 20,216.449
| 110.143
| 2.981
| 4.968
| 118.092
| 113.778
| 37.93
| 44.357
| 196.066
| -0.355026
| -0.254436
| 0.10059
| -0.304731
| 40,243.52986
| 311.069888
| -2,290.155569
| -2,280.586713
| -9.568856
| 3.68499
| -0.158761
| -2.890071
| 4.685815
| 0.006425
| 0.001631
| 0.001329
| -172.36241
| 3,397.78553
| -9,894.600447
| 4,379.061392
| -0.26359
| 0.03023
| 0.293819
|
CHEMBL100172
|
conf_02
|
[H]c1nc(N([H])c2c([H])c(OC([H])([H])[H])c(Cl)c([H])c2Cl)c2c(n1)N([H])c1c([H])c(OC([H])([H])[H])c(OC([H])([H])C([H])([H])OC([H])([H])[H])c([H])c1C2([H])[H]
| 476.101811
| 54
| 32
| 10
| 11
| 0
| 4
| 8
| 2
| false
| false
| -95.440109
| -82.567916
| -12.872193
| -95.004265
| -95.096988
| 3.296
| 4.033
| 0.252
| 5.216
| -4.662
| -13.249
| 5.329
| -19.837
| 6.824
| -0.667
| 0.008441
| 0.001543
| 0.001386
| 17,828.239
| 888.752
| 1,481.254
| 20,198.246
| 110.256
| 2.981
| 4.968
| 118.205
| 113.061
| 37.734
| 44.357
| 195.152
| -0.354257
| -0.250587
| 0.10367
| -0.302422
| 40,279.909803
| 311.189062
| -2,290.135785
| -2,280.586713
| -9.549072
| 2.816868
| 3.653359
| 0.105916
| 4.614433
| 0.008053
| 0.001485
| 0.001329
| -172.361363
| 3,457.237103
| -10,014.876894
| 4,439.906853
| -0.260253
| 0.037997
| 0.29825
|
CHEMBL100174
|
conf_02
|
[H]c1nc(/N=N/c2c([H])c([H])c(N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c2C([H])([H])[H])sc1[N+](=O)[O-]
| 333.125946
| 42
| 23
| 8
| 10
| 0
| 2
| 7
| 0
| false
| false
| -67.686772
| -58.08641
| -9.600363
| -67.335978
| -67.414734
| -17.588
| 1.815
| 3.027
| 17.941
| -77.791
| -5.581
| 44.451
| 18.251
| 10.507
| 33.34
| 0.024912
| 0.002372
| 0.002256
| 13,278.073
| 888.752
| 1,481.254
| 15,648.079
| 80.659
| 2.981
| 4.968
| 88.608
| 86.72
| 35.748
| 43.288
| 165.755
| -0.356538
| -0.330781
| 0.025756
| -0.34366
| 22,015.772273
| 229.728537
| -1,404.082658
| -1,397.056226
| -7.026433
| -13.261044
| 1.614765
| 1.851461
| 13.486684
| 0.024848
| 0.002001
| 0.001918
| -115.414608
| 1,929.636062
| -5,748.828701
| 2,530.55393
| -0.274301
| -0.060464
| 0.213837
|
CHEMBL100174
|
conf_00
|
[H]c1nc(/N=N/c2c([H])c([H])c(N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c2C([H])([H])[H])sc1[N+](=O)[O-]
| 333.125946
| 42
| 23
| 8
| 10
| 0
| 2
| 7
| 0
| false
| false
| -67.683461
| -58.08641
| -9.597051
| -67.332602
| -67.411121
| -17.496
| 6.781
| 0.991
| 18.792
| -68.014
| 46.19
| 30.624
| 6.223
| -10.832
| 37.39
| 0.018395
| 0.002379
| 0.002179
| 13,328.25
| 888.752
| 1,481.254
| 15,698.256
| 80.681
| 2.981
| 4.968
| 88.63
| 85.889
| 36.081
| 43.288
| 165.258
| -0.356708
| -0.32676
| 0.029948
| -0.341734
| 22,018.88806
| 229.741306
| -1,404.077065
| -1,397.056226
| -7.02084
| -13.086734
| 4.409889
| 0.440744
| 13.8168
| 0.018397
| 0.001999
| 0.001856
| -115.419164
| 1,910.457392
| -5,710.545673
| 2,511.459181
| -0.275965
| -0.050719
| 0.225246
|
CHEMBL100174
|
conf_01
|
[H]c1nc(/N=N/c2c([H])c([H])c(N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c2C([H])([H])[H])sc1[N+](=O)[O-]
| 333.125946
| 42
| 23
| 8
| 10
| 0
| 2
| 7
| 0
| false
| false
| -67.683549
| -58.08641
| -9.59714
| -67.332704
| -67.41133
| -18.01
| 1.156
| 5.101
| 18.756
| -77.249
| 0.553
| 48.887
| 31.373
| -6.717
| 28.362
| 0.019435
| 0.00241
| 0.002247
| 13,304.548
| 888.752
| 1,481.254
| 15,674.554
| 80.627
| 2.981
| 4.968
| 88.576
| 86.212
| 35.983
| 43.288
| 165.483
| -0.356877
| -0.326838
| 0.030039
| -0.341857
| 22,021.577281
| 229.757007
| -1,404.078181
| -1,397.056226
| -7.021956
| -13.357792
| 0.900793
| 3.136234
| 13.750564
| 0.019446
| 0.002034
| 0.001917
| -115.419009
| 1,920.444067
| -5,730.518291
| 2,521.444405
| -0.277221
| -0.050707
| 0.226514
|
CHEMBL100175
|
conf_00
|
[H]c1c([H])c(C2=C(OC(=O)c3c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])c3c([H])c([H])c([H])n3-c3c([H])c(C(F)(F)F)c([H])c([H])c3S2)c([H])c([H])c1OC([H])([H])[H]
| 583.127643
| 65
| 41
| 11
| 11
| 0
| 5
| 8
| 0
| false
| false
| -121.2626
| -105.45842
| -15.80418
| -120.753308
| -120.86196
| -3.406
| 1.413
| 0.681
| 3.751
| -16.782
| -3.038
| 23.256
| 23.898
| -7.286
| -6.475
| 0.003495
| 0.001556
| 0.001426
| 22,620.563
| 888.752
| 1,481.254
| 24,990.569
| 139.647
| 2.981
| 4.968
| 147.596
| 145.148
| 38.574
| 44.956
| 228.678
| -0.367402
| -0.279456
| 0.087946
| -0.323429
| 58,451.514526
| 378.707233
| -2,359.233225
| -2,347.200647
| -12.032578
| -2.154389
| 1.821934
| -0.407235
| 2.850733
| 0.003492
| 0.001511
| 0.001388
| -200.098864
| 4,981.07746
| -13,147.526071
| 6,007.367003
| -0.274131
| 0.012104
| 0.286235
|
CHEMBL100175
|
conf_01
|
[H]c1c([H])c(C2=C(OC(=O)c3c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])c3c([H])c([H])c([H])n3-c3c([H])c(C(F)(F)F)c([H])c([H])c3S2)c([H])c([H])c1OC([H])([H])[H]
| 583.127643
| 65
| 41
| 11
| 11
| 0
| 5
| 8
| 0
| false
| false
| -121.260682
| -105.45842
| -15.802262
| -120.751529
| -120.859899
| -6.374
| 0.173
| -1.052
| 6.463
| -0.393
| -3.394
| 16.393
| 27.964
| 2.104
| -16
| 0.003357
| 0.001604
| 0.001284
| 22,604.634
| 888.752
| 1,481.254
| 24,974.641
| 139.675
| 2.981
| 4.968
| 147.624
| 144.442
| 38.688
| 44.956
| 228.086
| -0.366143
| -0.282375
| 0.083768
| -0.324259
| 58,446.802423
| 378.694821
| -2,359.228865
| -2,347.200647
| -12.028218
| -5.00316
| -0.019696
| -1.927363
| 5.361597
| 0.003356
| 0.001539
| 0.001243
| -200.098347
| 4,939.463625
| -13,064.152639
| 5,965.610829
| -0.268638
| 0.00702
| 0.275658
|
CHEMBL100175
|
conf_02
|
[H]c1c([H])c(C2=C(OC(=O)c3c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])c3c([H])c([H])c([H])n3-c3c([H])c(C(F)(F)F)c([H])c([H])c3S2)c([H])c([H])c1OC([H])([H])[H]
| 583.127643
| 65
| 41
| 11
| 11
| 0
| 5
| 8
| 0
| false
| false
| -121.262624
| -105.45842
| -15.804204
| -120.753353
| -120.862154
| -3.355
| 1.118
| 1.405
| 3.806
| -6.97
| -11.802
| 26.712
| 23.103
| -0.319
| -19.742
| 0.003525
| 0.001554
| 0.001392
| 22,620.414
| 888.752
| 1,481.254
| 24,990.42
| 139.684
| 2.981
| 4.968
| 147.633
| 145.445
| 38.59
| 44.956
| 228.99
| -0.367169
| -0.280095
| 0.087074
| -0.323632
| 58,455.822955
| 378.720679
| -2,359.231789
| -2,347.200647
| -12.031142
| -2.301945
| 1.834278
| 0.311038
| 2.959776
| 0.003521
| 0.001509
| 0.001355
| -200.100601
| 4,979.38068
| -13,144.067446
| 6,005.608393
| -0.274003
| 0.010794
| 0.284798
|
CHEMBL100176
|
conf_00
|
[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])n1nc2c(=O)n(C([H])([H])C([H])([H])C([H])([H])[H])c(=O)n(C([H])([H])C([H])([H])C([H])([H])[H])c2n1
| 335.19574
| 49
| 24
| 8
| 8
| 2
| 3
| 8
| 1
| false
| false
| -73.930907
| -62.861753
| -11.069155
| -73.497198
| -73.573096
| -2.137
| 2.104
| -3.18
| 4.372
| 0.273
| 1.472
| -8.38
| 3.402
| 5.176
| 8.107
| 0.014569
| 0.005026
| 0.00406
| 12,948.134
| 888.752
| 1,481.254
| 15,318.14
| 83.057
| 2.981
| 4.968
| 91.006
| 81.483
| 34.951
| 43.306
| 159.739
| -0.401163
| -0.282075
| 0.119088
| -0.341619
| 22,671.334024
| 224.673354
| -1,123.080434
| -1,114.874032
| -8.206402
| -1.303002
| 1.877429
| -2.515837
| 3.398822
| 0.014537
| 0.005009
| 0.004047
| -107.915351
| 2,272.339696
| -6,043.11494
| 2,755.653784
| -0.322187
| 0.011954
| 0.334141
|
CHEMBL100176
|
conf_01
|
[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])n1nc2c(=O)n(C([H])([H])C([H])([H])C([H])([H])[H])c(=O)n(C([H])([H])C([H])([H])C([H])([H])[H])c2n1
| 335.19574
| 49
| 24
| 8
| 8
| 2
| 3
| 8
| 1
| false
| false
| -73.936964
| -62.861753
| -11.075212
| -73.50303
| -73.578799
| -1.624
| 2.148
| -4.079
| 4.889
| -2.685
| -3.349
| 9.116
| 13.807
| 7.752
| -6.431
| 0.012127
| 0.005601
| 0.004581
| 12,944.666
| 888.752
| 1,481.254
| 15,314.672
| 83.016
| 2.981
| 4.968
| 90.966
| 81.258
| 34.905
| 43.306
| 159.469
| -0.401714
| -0.283683
| 0.118031
| -0.342698
| 22,648.751187
| 224.54014
| -1,123.08091
| -1,114.874032
| -8.206878
| -0.980277
| 1.79473
| -3.451778
| 4.012078
| 0.011926
| 0.005571
| 0.004576
| -107.92128
| 2,289.638273
| -6,077.541087
| 2,772.787309
| -0.323002
| 0.007383
| 0.330385
|
CHEMBL100176
|
conf_02
|
[H]O[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])n1nc2c(=O)n(C([H])([H])C([H])([H])C([H])([H])[H])c(=O)n(C([H])([H])C([H])([H])C([H])([H])[H])c2n1
| 335.19574
| 49
| 24
| 8
| 8
| 2
| 3
| 8
| 1
| false
| false
| -73.937002
| -62.861753
| -11.075249
| -73.503113
| -73.578789
| -1.611
| 2.239
| -4.092
| 4.935
| -2.817
| -3.975
| 8.751
| 13.614
| 8.098
| -5.933
| 0.012146
| 0.005594
| 0.004567
| 12,925.49
| 888.752
| 1,481.254
| 15,295.496
| 83
| 2.981
| 4.968
| 90.949
| 81.06
| 34.908
| 43.306
| 159.273
| -0.401778
| -0.283845
| 0.117933
| -0.342811
| 22,648.565413
| 224.539397
| -1,123.080815
| -1,114.874032
| -8.206783
| -0.975111
| 1.874167
| -3.45961
| 4.05367
| 0.01194
| 0.005564
| 0.00456
| -107.919918
| 2,288.877481
| -6,076.0123
| 2,772.017999
| -0.323118
| 0.007163
| 0.330281
|
CHEMBL100178
|
conf_00
|
[H]c1c([H])c([H])c(C([H])([H])O[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@@]2([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H]
| 267.162314
| 41
| 20
| 2
| 4
| 2
| 3
| 2
| 1
| false
| false
| -56.230747
| -46.915904
| -9.314843
| -55.868152
| -55.931649
| 1.99
| -0.396
| -0.308
| 2.052
| -6.409
| -2.086
| 4.797
| -3.234
| 0.657
| 1.613
| 0.016779
| 0.010627
| 0.007538
| 9,191.021
| 888.752
| 1,481.254
| 11,561.028
| 63.876
| 2.981
| 4.968
| 71.825
| 57.558
| 33.451
| 42.63
| 133.64
| -0.348237
| -0.226116
| 0.122121
| -0.287176
| 17,936.322496
| 209.563424
| -827.682235
| -820.417235
| -7.265
| 1.797957
| -0.388527
| -0.403694
| 1.883234
| 0.016731
| 0.010585
| 0.007511
| -83.018715
| 1,595.837299
| -4,291.471943
| 1,951.009505
| -0.291539
| 0.057896
| 0.349435
|
CHEMBL100178
|
conf_02
|
[H]c1c([H])c([H])c(C([H])([H])O[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@@]2([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H]
| 267.162314
| 41
| 20
| 2
| 4
| 2
| 3
| 2
| 1
| false
| false
| -56.225836
| -46.915904
| -9.309932
| -55.863524
| -55.928252
| 0.712
| 0.076
| -1.184
| 1.383
| -5.644
| -1.429
| 4.238
| 4.122
| 2.936
| 1.407
| 0.013956
| 0.008785
| 0.006156
| 9,331.326
| 888.752
| 1,481.254
| 11,701.333
| 64.021
| 2.981
| 4.968
| 71.97
| 59.577
| 34.025
| 42.63
| 136.232
| -0.349204
| -0.222882
| 0.126322
| -0.286043
| 17,935.482155
| 209.564362
| -827.678476
| -820.417235
| -7.261241
| 0.325313
| 0.055205
| -1.170383
| 1.216007
| 0.013888
| 0.008786
| 0.006143
| -83.013751
| 1,532.628028
| -4,164.759375
| 1,887.500038
| -0.294209
| 0.059148
| 0.353357
|
CHEMBL100178
|
conf_01
|
[H]c1c([H])c([H])c(C([H])([H])O[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@@]2([H])c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H]
| 267.162314
| 41
| 20
| 2
| 4
| 2
| 3
| 2
| 1
| false
| false
| -56.22503
| -46.915904
| -9.309126
| -55.862487
| -55.92527
| 2.143
| -1.235
| 0.18
| 2.48
| -3.601
| -1.99
| 3.888
| -1.932
| 3.633
| -0.287
| 0.02085
| 0.006986
| 0.006129
| 9,093.813
| 888.752
| 1,481.254
| 11,463.819
| 63.847
| 2.981
| 4.968
| 71.796
| 55.648
| 33.858
| 42.63
| 132.137
| -0.355166
| -0.227703
| 0.127462
| -0.291435
| 17,914.479592
| 209.440849
| -827.674665
| -820.417235
| -7.25743
| 2.302462
| -1.23534
| 0.160003
| 2.617823
| 0.020662
| 0.006982
| 0.006123
| -83.019449
| 1,540.779167
| -4,181.242619
| 1,895.843409
| -0.294243
| 0.052815
| 0.347058
|
CHEMBL100179
|
conf_00
|
[H]C1=C(c2c([H])c([H])c(F)c([H])c2[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C1([H])[H]
| 191.111028
| 28
| 14
| 2
| 2
| 0
| 2
| 1
| 0
| false
| true
| -40.474523
| -34.253479
| -6.221044
| -40.232402
| -40.284554
| -3.007
| -0.724
| -0.091
| 3.093
| -14.455
| 1.186
| 7.716
| 3.064
| -3.539
| 6.739
| 0.087374
| 0.009568
| 0.0089
| 6,139.316
| 888.752
| 1,481.254
| 8,509.322
| 43.569
| 2.981
| 4.968
| 51.518
| 36.38
| 31.751
| 41.632
| 109.763
| -0.350774
| -0.243918
| 0.106856
| -0.297346
| 8,294.410264
| 141.765121
| -619.634868
| -614.748981
| -4.885887
| -2.097347
| -0.428018
| -0.014236
| 2.140623
| 0.086843
| 0.008864
| 0.008283
| -60.334414
| 848.090595
| -2,523.529851
| 1,116.157659
| -0.292739
| 0.046364
| 0.339102
|
CHEMBL100179
|
conf_01
|
[H]C1=C(c2c([H])c([H])c(F)c([H])c2[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C1([H])[H]
| 191.111028
| 28
| 14
| 2
| 2
| 0
| 2
| 1
| 0
| false
| true
| -40.474522
| -34.253479
| -6.221043
| -40.232408
| -40.284543
| -3.037
| 0.13
| -0.536
| 3.088
| -14.425
| -0.675
| 8.816
| 3.608
| 3.309
| 5.609
| 0.08745
| 0.009569
| 0.00889
| 6,134.777
| 888.752
| 1,481.254
| 8,504.783
| 43.56
| 2.981
| 4.968
| 51.509
| 36.344
| 31.751
| 41.632
| 109.727
| -0.350813
| -0.244216
| 0.106596
| -0.297515
| 8,294.255856
| 141.763904
| -619.634877
| -614.748981
| -4.885897
| -2.114277
| 0.06292
| -0.292302
| 2.135315
| 0.08747
| 0.008864
| 0.008279
| -60.334233
| 848.046056
| -2,523.437731
| 1,116.109882
| -0.292505
| 0.045906
| 0.33841
|
CHEMBL100179
|
conf_02
|
[H]C1=C(c2c([H])c([H])c(F)c([H])c2[H])C([H])([H])C([H])([H])N(C([H])([H])[H])C1([H])[H]
| 191.111028
| 28
| 14
| 2
| 2
| 0
| 2
| 1
| 0
| false
| true
| -40.474501
| -34.253479
| -6.221022
| -40.231783
| -40.283737
| -1.954
| -0.16
| 0.188
| 1.971
| -19.938
| -1.575
| 12.215
| -2.63
| 1.385
| 7.723
| 0.071978
| 0.010375
| 0.009777
| 6,073.528
| 888.752
| 1,481.254
| 8,443.534
| 43.418
| 2.981
| 4.968
| 51.367
| 35.944
| 31.77
| 41.632
| 109.346
| -0.346885
| -0.244676
| 0.102209
| -0.29578
| 8,278.998011
| 141.631536
| -619.632535
| -614.748981
| -4.883555
| -1.184615
| -0.091855
| 0.201507
| 1.205137
| 0.071239
| 0.009737
| 0.009222
| -60.339362
| 857.574236
| -2,542.480578
| 1,125.633001
| -0.287796
| 0.045663
| 0.33346
|
CHEMBL100180
|
conf_00
|
[H]O[C@]1(c2c([H])c([H])c(-c3c([H])nc4c([H])c([H])c([H])c([H])c4c3[H])c([H])c2[H])C([H])([H])N2C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H]
| 330.173213
| 47
| 25
| 3
| 3
| 1
| 6
| 3
| 1
| false
| false
| -68.260756
| -57.088396
| -11.17236
| -67.854768
| -67.922869
| 0.208
| -1.017
| -1.395
| 1.739
| -0.512
| -14.686
| -1.156
| 13.317
| 0.022
| 1.668
| 0.029795
| 0.002621
| 0.00253
| 10,845.815
| 888.752
| 1,481.254
| 13,215.822
| 77.308
| 2.981
| 4.968
| 85.257
| 64.714
| 35.357
| 43.261
| 143.331
| -0.34736
| -0.277276
| 0.070084
| -0.312318
| 25,713.832586
| 250.964715
| -1,035.249278
| -1,026.634542
| -8.614736
| -0.053354
| -1.190069
| -1.159385
| 1.662313
| 0.029792
| 0.002589
| 0.0025
| -103.14064
| 2,038.569961
| -5,452.287066
| 2,481.648694
| -0.285032
| -0.000297
| 0.284736
|
CHEMBL100180
|
conf_01
|
[H]O[C@]1(c2c([H])c([H])c(-c3c([H])nc4c([H])c([H])c([H])c([H])c4c3[H])c([H])c2[H])C([H])([H])N2C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H]
| 330.173213
| 47
| 25
| 3
| 3
| 1
| 6
| 3
| 1
| false
| false
| -68.261596
| -57.088396
| -11.1732
| -67.855646
| -67.923203
| 0.31
| -1.258
| 1.187
| 1.757
| -1.887
| -10.032
| -0.99
| 9.309
| -3.259
| 2.877
| 0.029782
| 0.002665
| 0.002545
| 10,715.079
| 888.752
| 1,481.254
| 13,085.085
| 77.139
| 2.981
| 4.968
| 85.088
| 63.59
| 35.334
| 43.261
| 142.186
| -0.347297
| -0.276725
| 0.070572
| -0.312011
| 25,708.739961
| 250.942081
| -1,035.25112
| -1,026.634542
| -8.616577
| 0.047727
| -1.386466
| 1.078508
| 1.757198
| 0.02977
| 0.002634
| 0.002517
| -103.140422
| 2,044.083463
| -5,463.311655
| 2,487.158126
| -0.283729
| 0.000465
| 0.284194
|
CHEMBL100180
|
conf_02
|
[H]O[C@]1(c2c([H])c([H])c(-c3c([H])nc4c([H])c([H])c([H])c([H])c4c3[H])c([H])c2[H])C([H])([H])N2C([H])([H])C([H])([H])C1([H])C([H])([H])C2([H])[H]
| 330.173213
| 47
| 25
| 3
| 3
| 1
| 6
| 3
| 1
| false
| false
| -68.259819
| -57.088396
| -11.171423
| -67.85409
| -67.921956
| 0.877
| 3.548
| -0.76
| 3.733
| -4.303
| 2.129
| 0.445
| -1.482
| -2.896
| 3.858
| 0.026548
| 0.002716
| 0.002673
| 10,798.18
| 888.752
| 1,481.254
| 13,168.186
| 77.362
| 2.981
| 4.968
| 85.311
| 64.192
| 35.381
| 43.261
| 142.835
| -0.347817
| -0.278437
| 0.06938
| -0.313127
| 25,721.257886
| 250.997208
| -1,035.246891
| -1,026.634542
| -8.612349
| 0.681807
| 3.339042
| -0.732866
| 3.485851
| 0.02614
| 0.002686
| 0.002641
| -103.140021
| 2,050.496316
| -5,475.903592
| 2,493.341396
| -0.285748
| -0.001267
| 0.28448
|
CHEMBL100181
|
conf_00
|
[H]c1c([H])c([H])c(C([H])([H])S(=O)(=O)N([H])c2c([H])c([H])c(C([H])([H])[H])n(C([H])([H])C(=O)N([H])C([H])([H])c3c([H])c([H])c4c(c([H])nn4[H])c3[H])c2=O)c([H])c1[H]
| 465.147075
| 56
| 33
| 10
| 9
| 0
| 4
| 6
| 3
| false
| false
| -95.161998
| -81.541926
| -13.620072
| -94.70482
| -94.792201
| -3.866
| 4.049
| -0.801
| 5.656
| 5.632
| -9.568
| -17.372
| -6.704
| 4.096
| 11.74
| 0.006122
| 0.005023
| 0.003579
| 16,714.604
| 888.752
| 1,481.254
| 19,084.611
| 110.131
| 2.981
| 4.968
| 118.08
| 103.688
| 35.938
| 44.282
| 183.908
| -0.373264
| -0.265136
| 0.108129
| -0.3192
| 42,453.963956
| 322.783382
| -1,861.470897
| -1,851.404351
| -10.066545
| -3.71185
| 3.796567
| -0.334121
| 5.320092
| 0.00603
| 0.005007
| 0.003539
| -158.705364
| 4,031.715787
| -10,565.296966
| 4,830.881938
| -0.281588
| 0.018298
| 0.299886
|
CHEMBL100181
|
conf_01
|
[H]c1c([H])c([H])c(C([H])([H])S(=O)(=O)N([H])c2c([H])c([H])c(C([H])([H])[H])n(C([H])([H])C(=O)N([H])C([H])([H])c3c([H])c([H])c4c(c([H])nn4[H])c3[H])c2=O)c([H])c1[H]
| 465.147075
| 56
| 33
| 10
| 9
| 0
| 4
| 6
| 3
| false
| false
| -95.158725
| -81.541926
| -13.616799
| -94.701589
| -94.79005
| -4.067
| 3.441
| 1.182
| 5.458
| -1.271
| -5.928
| 2.697
| -8.02
| 6.185
| -1.426
| 0.009118
| 0.002703
| 0.002633
| 16,830.22
| 888.752
| 1,481.254
| 19,200.226
| 110.213
| 2.981
| 4.968
| 118.162
| 105.436
| 36.463
| 44.282
| 186.181
| -0.375018
| -0.266618
| 0.1084
| -0.320818
| 42,477.837813
| 322.867302
| -1,861.471564
| -1,851.404351
| -10.067212
| -3.87089
| 2.884162
| 1.061565
| 4.94258
| 0.009079
| 0.002701
| 0.002634
| -158.688867
| 3,835.864471
| -10,173.072956
| 4,634.484874
| -0.283968
| 0.017337
| 0.301305
|
CHEMBL100181
|
conf_02
|
[H]c1c([H])c([H])c(C([H])([H])S(=O)(=O)N([H])c2c([H])c([H])c(C([H])([H])[H])n(C([H])([H])C(=O)N([H])C([H])([H])c3c([H])c([H])c4c(c([H])nn4[H])c3[H])c2=O)c([H])c1[H]
| 465.147075
| 56
| 33
| 10
| 9
| 0
| 4
| 6
| 3
| false
| false
| -95.153994
| -81.541926
| -13.612068
| -94.696801
| -94.785577
| 3.546
| -0.475
| -0.719
| 3.649
| -31.707
| 2.379
| 40.438
| 19.179
| -1.243
| -8.731
| 0.006269
| 0.003817
| 0.002992
| 16,899
| 888.752
| 1,481.254
| 19,269.006
| 110.175
| 2.981
| 4.968
| 118.124
| 106.197
| 36.365
| 44.282
| 186.845
| -0.380254
| -0.273751
| 0.106503
| -0.327003
| 42,460.576918
| 322.82369
| -1,861.470919
| -1,851.404351
| -10.066567
| 3.236658
| -0.079545
| -0.803134
| 3.335762
| 0.006171
| 0.003809
| 0.002973
| -158.687045
| 3,842.566377
| -10,186.145833
| 4,640.853428
| -0.294552
| 0.006223
| 0.300775
|
CHEMBL100183
|
conf_02
|
[H]N([H])/C(=N\[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(=O)OC([H])([H])[H])N([H])[H])C1([H])[H])C([H])([H])[H]
| 213.147727
| 34
| 15
| 5
| 6
| 3
| 1
| 4
| 2
| false
| false
| -48.012732
| -40.761823
| -7.250909
| -47.706491
| -47.769345
| -1.042
| -2.354
| -4.524
| 5.205
| 4.97
| 9.082
| -4.206
| -4.857
| 8.197
| -0.764
| 0.033251
| 0.010671
| 0.009215
| 9,046.751
| 888.752
| 1,481.254
| 11,416.757
| 56.754
| 2.981
| 4.968
| 64.703
| 57.762
| 32.568
| 41.957
| 132.287
| -0.349976
| -0.231044
| 0.118932
| -0.29051
| 9,762.63783
| 147.212217
| -706.490376
| -701.048966
| -5.44141
| -0.465894
| -2.451379
| -4.147101
| 4.839913
| 0.03324
| 0.010581
| 0.00915
| -68.296
| 1,074.359369
| -3,093.635344
| 1,381.107929
| -0.305259
| 0.086348
| 0.391607
|
CHEMBL100183
|
conf_00
|
[H]N([H])/C(=N\[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(=O)OC([H])([H])[H])N([H])[H])C1([H])[H])C([H])([H])[H]
| 213.147727
| 34
| 15
| 5
| 6
| 3
| 1
| 4
| 2
| false
| false
| -48.015083
| -40.761823
| -7.25326
| -47.709012
| -47.772577
| -2.519
| -0.541
| -3.581
| 4.411
| 9.68
| -10.812
| -7.657
| 4.034
| 1.262
| -2.023
| 0.042323
| 0.008901
| 0.008363
| 9,241.233
| 888.752
| 1,481.254
| 11,611.239
| 57.179
| 2.981
| 4.968
| 65.128
| 59.223
| 32.605
| 41.957
| 133.785
| -0.351563
| -0.229134
| 0.12243
| -0.290349
| 9,762.837451
| 147.206383
| -706.491773
| -701.048966
| -5.442807
| -1.931214
| -0.298942
| -3.467337
| 3.980123
| 0.04232
| 0.008827
| 0.008298
| -68.294678
| 1,060.646952
| -3,066.291681
| 1,367.473128
| -0.306148
| 0.089857
| 0.396006
|
CHEMBL100183
|
conf_01
|
[H]N([H])/C(=N\[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(=O)OC([H])([H])[H])N([H])[H])C1([H])[H])C([H])([H])[H]
| 213.147727
| 34
| 15
| 5
| 6
| 3
| 1
| 4
| 2
| false
| false
| -48.015917
| -40.761823
| -7.254095
| -47.709589
| -47.771543
| -1.24
| -3.111
| 1.975
| 3.887
| -11.887
| 7.758
| 15.706
| 1.114
| 2.922
| -3.819
| 0.030986
| 0.013835
| 0.010979
| 8,955.775
| 888.752
| 1,481.254
| 11,325.781
| 56.972
| 2.981
| 4.968
| 64.921
| 56.231
| 32.206
| 41.957
| 130.394
| -0.353257
| -0.235135
| 0.118122
| -0.294196
| 9,772.612115
| 147.281506
| -706.496323
| -701.048966
| -5.447357
| -0.830726
| -3.003589
| 1.516952
| 3.465948
| 0.030864
| 0.013727
| 0.010909
| -68.293911
| 1,105.703885
| -3,155.805854
| 1,411.928031
| -0.302863
| 0.078347
| 0.38121
|
CHEMBL100184
|
conf_00
|
[H]C1=C(c2c([H])n([H])c3c([H])c([H])c(C(=O)OC([H])([H])[H])c([H])c23)C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H]
| 298.168128
| 44
| 22
| 4
| 6
| 0
| 3
| 3
| 1
| false
| false
| -63.763784
| -53.682818
| -10.080966
| -63.379365
| -63.451466
| 2.13
| -2.183
| -2.938
| 4.236
| -11.927
| 7.388
| 15.746
| 16.208
| 13.548
| -3.819
| 0.011155
| 0.007091
| 0.00468
| 11,749.714
| 888.752
| 1,481.254
| 14,119.72
| 75.387
| 2.981
| 4.968
| 83.336
| 74.059
| 34.733
| 42.957
| 151.749
| -0.342826
| -0.257146
| 0.08568
| -0.299986
| 20,402.72295
| 221.035818
| -958.133198
| -950.418824
| -7.714374
| 1.61349
| -1.75087
| -2.6047
| 3.528932
| 0.010869
| 0.00688
| 0.004544
| -94.147693
| 1,788.328834
| -4,853.142305
| 2,200.862104
| -0.277425
| 0.030943
| 0.308367
|
CHEMBL100184
|
conf_01
|
[H]C1=C(c2c([H])n([H])c3c([H])c([H])c(C(=O)OC([H])([H])[H])c([H])c23)C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H]
| 298.168128
| 44
| 22
| 4
| 6
| 0
| 3
| 3
| 1
| false
| false
| -63.763619
| -53.682818
| -10.080802
| -63.378644
| -63.450761
| -0.684
| -4.092
| -2.567
| 4.88
| -3.74
| 7.878
| 1.591
| -3.798
| 0.682
| 2.15
| 0.014025
| 0.004944
| 0.004306
| 11,690.057
| 888.752
| 1,481.254
| 14,060.063
| 75.18
| 2.981
| 4.968
| 83.129
| 73.88
| 34.946
| 42.957
| 151.783
| -0.335992
| -0.257064
| 0.078928
| -0.296528
| 20,381.950362
| 220.920612
| -958.126516
| -950.418824
| -7.707692
| -0.922743
| -3.679937
| -2.303783
| 4.438559
| 0.013835
| 0.00481
| 0.004193
| -94.152964
| 1,763.162469
| -4,803.010894
| 2,175.909178
| -0.268361
| 0.02877
| 0.297131
|
CHEMBL100184
|
conf_02
|
[H]C1=C(c2c([H])n([H])c3c([H])c([H])c(C(=O)OC([H])([H])[H])c([H])c23)C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H]
| 298.168128
| 44
| 22
| 4
| 6
| 0
| 3
| 3
| 1
| false
| false
| -63.766854
| -53.682818
| -10.084036
| -63.382301
| -63.453894
| 1.71
| -2.021
| -2.465
| 3.618
| -12.186
| 10.604
| 8.152
| 21.917
| 11.27
| 4.033
| 0.011381
| 0.006468
| 0.004568
| 11,594.585
| 888.752
| 1,481.254
| 13,964.591
| 75.191
| 2.981
| 4.968
| 83.14
| 72.895
| 34.828
| 42.957
| 150.68
| -0.343766
| -0.259054
| 0.084712
| -0.30141
| 20,407.845849
| 221.06465
| -958.137231
| -950.418824
| -7.718407
| 1.275291
| -1.786447
| -2.221376
| 3.122862
| 0.011175
| 0.006235
| 0.004419
| -94.147909
| 1,777.707046
| -4,831.794586
| 2,190.132126
| -0.268706
| 0.026819
| 0.295525
|
CHEMBL100188
|
conf_01
|
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])/C([H])=C(\[H])C(=C(c1c([H])c([H])c(C([H])([H])[H])c([H])c1C([H])([H])[H])c1c([H])c([H])c(C([H])([H])[H])c([H])c1C([H])([H])[H])c1nnnn1C([H])([H])[H]
| 476.242356
| 67
| 35
| 8
| 16
| 2
| 3
| 8
| 3
| false
| false
| -102.065815
| -86.504175
| -15.56164
| -101.491539
| -101.595916
| -11.77
| -1.184
| 0.158
| 11.832
| -50.091
| 5.946
| 6.512
| -6.786
| 2.915
| 43.579
| 0.005579
| 0.002245
| 0.001749
| 21,334.702
| 888.752
| 1,481.254
| 23,704.708
| 129.596
| 2.981
| 4.968
| 137.545
| 137.787
| 37.542
| 44.352
| 219.681
| -0.383767
| -0.289485
| 0.094282
| -0.336626
| 48,939.055858
| 342.583276
| -1,566.386866
| -1,554.624839
| -11.762027
| -11.638593
| -1.59528
| 0.30356
| 11.751337
| 0.005499
| 0.002229
| 0.001732
| -151.856508
| 3,754.487748
| -9,596.146986
| 4,427.194969
| -0.298734
| -0.015205
| 0.283529
|
CHEMBL100188
|
conf_02
|
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])/C([H])=C(\[H])C(=C(c1c([H])c([H])c(C([H])([H])[H])c([H])c1C([H])([H])[H])c1c([H])c([H])c(C([H])([H])[H])c([H])c1C([H])([H])[H])c1nnnn1C([H])([H])[H]
| 476.242356
| 67
| 35
| 8
| 16
| 2
| 3
| 8
| 3
| false
| false
| -102.063449
| -86.504175
| -15.559274
| -101.489091
| -101.593023
| -8.766
| -4.481
| 6.4
| 11.742
| -7.917
| -18.815
| 19.987
| 25.518
| -21.834
| -12.07
| 0.005309
| 0.002465
| 0.001943
| 21,270.384
| 888.752
| 1,481.254
| 23,640.39
| 129.565
| 2.981
| 4.968
| 137.514
| 136.998
| 37.393
| 44.352
| 218.744
| -0.381316
| -0.286415
| 0.094901
| -0.333865
| 48,935.437768
| 342.577949
| -1,566.389395
| -1,554.624839
| -11.764556
| -8.327486
| -3.81683
| 5.695246
| 10.786614
| 0.005264
| 0.002455
| 0.001932
| -151.853142
| 3,794.57093
| -9,676.528852
| 4,467.488155
| -0.298004
| -0.011704
| 0.2863
|
CHEMBL100188
|
conf_00
|
[H]OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])/C([H])=C(\[H])C(=C(c1c([H])c([H])c(C([H])([H])[H])c([H])c1C([H])([H])[H])c1c([H])c([H])c(C([H])([H])[H])c([H])c1C([H])([H])[H])c1nnnn1C([H])([H])[H]
| 476.242356
| 67
| 35
| 8
| 16
| 2
| 3
| 8
| 3
| false
| false
| -102.067178
| -86.504175
| -15.563003
| -101.492637
| -101.596911
| -2.608
| -4.105
| 0.343
| 4.875
| 1.64
| -15.57
| -10.196
| 4.626
| -0.185
| 8.556
| 0.005052
| 0.003104
| 0.002391
| 21,290.402
| 888.752
| 1,481.254
| 23,660.408
| 129.719
| 2.981
| 4.968
| 137.668
| 138.103
| 37.008
| 44.352
| 219.463
| -0.366439
| -0.266928
| 0.099511
| -0.316684
| 48,967.890949
| 342.688782
| -1,566.386812
| -1,554.624839
| -11.761973
| -2.565066
| -4.193429
| 0.251685
| 4.92217
| 0.005006
| 0.003092
| 0.002374
| -151.859661
| 3,935.597595
| -9,960.831849
| 4,610.777149
| -0.283687
| 0.007285
| 0.290972
|
CHEMBL10019
|
conf_00
|
[H]OC(=O)c1c(-c2c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2n1C([H])([H])c1c([H])c([H])c2c(c1[H])OC([H])([H])O2
| 491.158017
| 61
| 36
| 9
| 12
| 0
| 5
| 9
| 1
| false
| false
| -106.066764
| -91.002751
| -15.064013
| -105.568828
| -105.666729
| 1.708
| -0.854
| -0.069
| 1.911
| 2.347
| 10.295
| 10.629
| -8.527
| -2.216
| -12.976
| 0.005477
| 0.002025
| 0.001644
| 19,555.002
| 888.752
| 1,481.254
| 21,925.008
| 121.996
| 2.981
| 4.968
| 129.945
| 123.882
| 37.724
| 44.444
| 206.05
| -0.35425
| -0.270685
| 0.083565
| -0.312468
| 45,459.83687
| 331.195376
| -1,698.644283
| -1,687.446858
| -11.197426
| 1.470847
| -0.417729
| 0.075071
| 1.530858
| 0.005442
| 0.002018
| 0.001636
| -160.126786
| 3,838.983199
| -9,954.051228
| 4,576.599854
| -0.260817
| 0.010606
| 0.271422
|
CHEMBL10019
|
conf_01
|
[H]OC(=O)c1c(-c2c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2n1C([H])([H])c1c([H])c([H])c2c(c1[H])OC([H])([H])O2
| 491.158017
| 61
| 36
| 9
| 12
| 0
| 5
| 9
| 1
| false
| false
| -106.069385
| -91.002751
| -15.066634
| -105.571374
| -105.669044
| 1.487
| 0.196
| 0.829
| 1.713
| 12.762
| 13.075
| -3.544
| 17.503
| 0.006
| -9.218
| 0.005076
| 0.002145
| 0.00186
| 19,514.809
| 888.752
| 1,481.254
| 21,884.816
| 121.924
| 2.981
| 4.968
| 129.873
| 123.499
| 37.62
| 44.444
| 205.563
| -0.3543
| -0.266369
| 0.087932
| -0.310334
| 45,483.3356
| 331.285705
| -1,698.650508
| -1,687.446858
| -11.20365
| 1.459093
| 0.853551
| 0.639819
| 1.807448
| 0.005052
| 0.002138
| 0.001852
| -160.125605
| 3,867.339509
| -10,010.982609
| 4,605.167651
| -0.264027
| 0.016552
| 0.280579
|
CHEMBL10019
|
conf_02
|
[H]OC(=O)c1c(-c2c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2n1C([H])([H])c1c([H])c([H])c2c(c1[H])OC([H])([H])O2
| 491.158017
| 61
| 36
| 9
| 12
| 0
| 5
| 9
| 1
| false
| false
| -106.069377
| -91.002751
| -15.066626
| -105.571376
| -105.66892
| 1.426
| 0.381
| 0.816
| 1.687
| 12.857
| 15.484
| -3.383
| 15.429
| -1.119
| -9.474
| 0.005069
| 0.002143
| 0.001853
| 19,491.905
| 888.752
| 1,481.254
| 21,861.911
| 121.909
| 2.981
| 4.968
| 129.858
| 123.227
| 37.626
| 44.444
| 205.297
| -0.354292
| -0.266522
| 0.08777
| -0.310407
| 45,482.978402
| 331.284192
| -1,698.650678
| -1,687.446858
| -11.20382
| 1.408019
| 0.996214
| 0.531085
| 1.804719
| 0.005047
| 0.002136
| 0.001845
| -160.124798
| 3,865.510467
| -10,007.311502
| 4,603.324591
| -0.263758
| 0.016275
| 0.280032
|
CHEMBL100190
|
conf_00
|
[H]c1nc(C([H])([H])[H])c([C@@]([H])(C#N)N2C([H])([H])C([H])([H])N(C(=O)C([H])([H])[C@]([H])(c3c([H])c([H])c([H])c([H])c3[H])N3C(=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])c([H])c1[H]
| 431.232125
| 61
| 32
| 7
| 7
| 2
| 4
| 5
| 0
| false
| false
| -91.090674
| -76.807744
| -14.28293
| -90.563848
| -90.654176
| 1.006
| 7.472
| 1.393
| 7.668
| -23.426
| -2.737
| 11.476
| 18.137
| -15.143
| 11.95
| 0.006912
| 0.003093
| 0.00275
| 16,962.333
| 888.752
| 1,481.254
| 19,332.339
| 108.321
| 2.981
| 4.968
| 116.27
| 109.494
| 36.561
| 44.056
| 190.112
| -0.372735
| -0.258049
| 0.114686
| -0.315392
| 40,837.675472
| 310.706177
| -1,392.89852
| -1,382.090219
| -10.8083
| 1.473797
| 6.75991
| 0.875624
| 6.973893
| 0.006858
| 0.003081
| 0.002747
| -136.436388
| 3,313.050811
| -8,479.319905
| 3,909.868203
| -0.313361
| 0.030695
| 0.344055
|
CHEMBL100190
|
conf_01
|
[H]c1nc(C([H])([H])[H])c([C@@]([H])(C#N)N2C([H])([H])C([H])([H])N(C(=O)C([H])([H])[C@]([H])(c3c([H])c([H])c([H])c([H])c3[H])N3C(=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])c([H])c1[H]
| 431.232125
| 61
| 32
| 7
| 7
| 2
| 4
| 5
| 0
| false
| false
| -91.099844
| -76.807744
| -14.2921
| -90.573171
| -90.663149
| 4.778
| -4.519
| 0.951
| 6.645
| -3.584
| -5.016
| -15.051
| -5.323
| 3.641
| 18.636
| 0.008266
| 0.002156
| 0.001891
| 16,967.156
| 888.752
| 1,481.254
| 19,337.162
| 108.261
| 2.981
| 4.968
| 116.21
| 108.206
| 37.114
| 44.056
| 189.376
| -0.373097
| -0.25477
| 0.118328
| -0.313934
| 40,827.025318
| 310.652874
| -1,392.912564
| -1,382.090219
| -10.822345
| 5.00459
| -4.601022
| 1.375201
| 6.935885
| 0.008245
| 0.00215
| 0.001885
| -136.435406
| 3,158.485528
| -8,170.223504
| 3,755.31795
| -0.319317
| 0.032785
| 0.352103
|
CHEMBL100190
|
conf_02
|
[H]c1nc(C([H])([H])[H])c([C@@]([H])(C#N)N2C([H])([H])C([H])([H])N(C(=O)C([H])([H])[C@]([H])(c3c([H])c([H])c([H])c([H])c3[H])N3C(=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C2([H])[H])c([H])c1[H]
| 431.232125
| 61
| 32
| 7
| 7
| 2
| 4
| 5
| 0
| false
| false
| -91.107642
| -76.807744
| -14.299898
| -90.580716
| -90.669571
| 3.828
| 1.055
| 5.218
| 6.557
| -6.497
| -17.23
| 17.168
| -6.079
| 6.249
| -10.671
| 0.007755
| 0.002515
| 0.002313
| 16,805.055
| 888.752
| 1,481.254
| 19,175.061
| 108.063
| 2.981
| 4.968
| 116.012
| 106.129
| 36.824
| 44.056
| 187.01
| -0.368884
| -0.251673
| 0.117211
| -0.310278
| 40,811.47498
| 310.577417
| -1,392.919961
| -1,382.090219
| -10.829741
| 4.312802
| 0.941492
| 4.948323
| 6.631182
| 0.007741
| 0.002507
| 0.002305
| -136.441807
| 3,264.728821
| -8,382.943865
| 3,861.797573
| -0.312437
| 0.03627
| 0.348707
|
CHEMBL100191
|
conf_00
|
[H]OC1([C@]([H])(c2c([H])c([H])c(C(F)(F)F)c([H])c2[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
| 329.196649
| 49
| 23
| 5
| 7
| 1
| 2
| 2
| 1
| false
| false
| -73.020731
| -62.741338
| -10.279394
| -72.587115
| -72.661767
| -1.53
| 4.631
| 1.35
| 5.06
| -19.244
| 20.829
| 4.216
| -1.381
| 0.613
| 15.028
| 0.012786
| 0.004546
| 0.00385
| 12,743.871
| 888.752
| 1,481.254
| 15,113.878
| 83.636
| 2.981
| 4.968
| 91.585
| 78.634
| 35.233
| 43.252
| 157.119
| -0.370638
| -0.260089
| 0.110549
| -0.315363
| 21,441.209649
| 220.024665
| -1,129.950777
| -1,121.773113
| -8.177665
| -0.676309
| 3.793585
| 1.115544
| 4.011623
| 0.012791
| 0.004098
| 0.003524
| -106.43575
| 2,116.955416
| -5,752.284716
| 2,611.86306
| -0.312889
| 0.032887
| 0.345777
|
CHEMBL100191
|
conf_01
|
[H]OC1([C@]([H])(c2c([H])c([H])c(C(F)(F)F)c([H])c2[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
| 329.196649
| 49
| 23
| 5
| 7
| 1
| 2
| 2
| 1
| false
| false
| -73.015825
| -62.741338
| -10.274487
| -72.582097
| -72.656979
| -2.16
| 2.923
| 2.267
| 4.283
| -16.965
| 18.606
| 4.18
| 2.482
| -2.198
| 12.785
| 0.013521
| 0.004452
| 0.003731
| 12,830.309
| 888.752
| 1,481.254
| 15,200.315
| 84.014
| 2.981
| 4.968
| 91.963
| 79.123
| 35.229
| 43.252
| 157.604
| -0.358784
| -0.261569
| 0.097215
| -0.310177
| 21,402.974111
| 219.813838
| -1,129.93663
| -1,121.773113
| -8.163517
| -1.175465
| 2.295808
| 1.797959
| 3.144059
| 0.013486
| 0.003964
| 0.003382
| -106.43559
| 2,111.891724
| -5,741.958892
| 2,606.614731
| -0.298722
| 0.030937
| 0.329659
|
CHEMBL100191
|
conf_02
|
[H]OC1([C@]([H])(c2c([H])c([H])c(C(F)(F)F)c([H])c2[H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
| 329.196649
| 49
| 23
| 5
| 7
| 1
| 2
| 2
| 1
| false
| false
| -73.02169
| -62.741338
| -10.280353
| -72.588218
| -72.662949
| -3.637
| 2.77
| -0.587
| 4.61
| -18.74
| 14.722
| 6.623
| 7.21
| -2.215
| 12.117
| 0.011972
| 0.004987
| 0.003923
| 12,798.598
| 888.752
| 1,481.254
| 15,168.605
| 83.941
| 2.981
| 4.968
| 91.89
| 78.845
| 35.188
| 43.252
| 157.285
| -0.355282
| -0.257825
| 0.097457
| -0.306553
| 21,425.8513
| 219.935298
| -1,129.942039
| -1,121.773113
| -8.168926
| -2.32962
| 2.177901
| -0.540823
| 3.234636
| 0.011824
| 0.004511
| 0.003611
| -106.43493
| 2,123.824746
| -5,765.969994
| 2,618.686431
| -0.29394
| 0.035305
| 0.329245
|
CHEMBL100195
|
conf_00
|
[H]c1oc(-c2nc3c4c([H])c(Cl)c([H])c([H])c4nc(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])n3n2)c([H])c1[H]
| 470.146931
| 56
| 33
| 11
| 6
| 0
| 4
| 8
| 2
| false
| false
| -97.327735
| -83.690522
| -13.637214
| -96.868832
| -96.960779
| 0.094
| 0.231
| -0.958
| 0.99
| -0.832
| 7.425
| 24.001
| 7.671
| 4.32
| -23.169
| 0.00423
| 0.003426
| 0.002284
| 17,696.403
| 888.752
| 1,481.254
| 20,066.409
| 111.388
| 2.981
| 4.968
| 119.337
| 112.069
| 37.132
| 44.317
| 193.518
| -0.394324
| -0.293282
| 0.101042
| -0.343803
| 40,157.446471
| 308.366077
| -1,940.181709
| -1,930.14539
| -10.03632
| -0.275381
| 0.613158
| -0.143144
| 0.687232
| 0.00421
| 0.003277
| 0.002222
| -161.569379
| 3,680.780757
| -9,972.631518
| 4,513.288385
| -0.303056
| -0.008474
| 0.294582
|
CHEMBL100195
|
conf_01
|
[H]c1oc(-c2nc3c4c([H])c(Cl)c([H])c([H])c4nc(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])n3n2)c([H])c1[H]
| 470.146931
| 56
| 33
| 11
| 6
| 0
| 4
| 8
| 2
| false
| false
| -97.325905
| -83.690522
| -13.635383
| -96.86705
| -96.959622
| 1.573
| -0.773
| -0.43
| 1.806
| -9.079
| -0.519
| 22.252
| 14.447
| 12.158
| -13.173
| 0.004727
| 0.003219
| 0.002151
| 17,756.482
| 888.752
| 1,481.254
| 20,126.489
| 111.582
| 2.981
| 4.968
| 119.531
| 113.374
| 37.143
| 44.317
| 194.834
| -0.390366
| -0.288338
| 0.102028
| -0.339352
| 40,169.977123
| 308.412101
| -1,940.177153
| -1,930.14539
| -10.031763
| 0.818904
| -0.447587
| 0.376076
| 1.006167
| 0.004711
| 0.003058
| 0.002079
| -161.571575
| 3,681.787108
| -9,975.281858
| 4,514.939655
| -0.299644
| -0.004006
| 0.295638
|
CHEMBL100195
|
conf_02
|
[H]c1oc(-c2nc3c4c([H])c(Cl)c([H])c([H])c4nc(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])n3n2)c([H])c1[H]
| 470.146931
| 56
| 33
| 11
| 6
| 0
| 4
| 8
| 2
| false
| false
| -97.327842
| -83.690522
| -13.63732
| -96.868978
| -96.961256
| 0.78
| -3.172
| 1.118
| 3.452
| 5.137
| -11.755
| 17.939
| 4.79
| 18.166
| -23.075
| 0.00428
| 0.003584
| 0.002532
| 17,751.152
| 888.752
| 1,481.254
| 20,121.158
| 111.413
| 2.981
| 4.968
| 119.362
| 112.927
| 36.973
| 44.317
| 194.217
| -0.390457
| -0.290614
| 0.099843
| -0.340536
| 40,171.736647
| 308.417453
| -1,940.181647
| -1,930.14539
| -10.036258
| 0.872985
| -2.365308
| 1.610024
| 2.991482
| 0.004212
| 0.003497
| 0.002509
| -161.570837
| 3,743.527174
| -10,098.30374
| 4,576.219064
| -0.29908
| -0.005712
| 0.293368
|
CHEMBL100198
|
conf_00
|
[H]c1c([H])c([H])c(N([H])C([H])([H])C2=NC([H])([H])C([H])([H])N2[H])c(C(=O)N(C([H])([H])[H])C([H])([H])[H])c1[H]
| 246.148061
| 36
| 18
| 5
| 6
| 0
| 2
| 4
| 2
| false
| false
| -52.796069
| -44.586446
| -8.209623
| -52.48215
| -52.545766
| -5.503
| 0.727
| 1.009
| 5.641
| 1.631
| -4.003
| -3.022
| 3.912
| -0.245
| 1.391
| 0.022171
| 0.010268
| 0.008474
| 9,372.073
| 888.752
| 1,481.254
| 11,742.079
| 60.905
| 2.981
| 4.968
| 68.854
| 58.413
| 33.092
| 42.386
| 133.892
| -0.346163
| -0.242683
| 0.10348
| -0.294423
| 13,565.15834
| 179.805957
| -799.636185
| -793.486509
| -6.149676
| -5.067795
| 0.512911
| 1.311997
| 5.259939
| 0.022147
| 0.010226
| 0.00845
| -78.136041
| 1,366.29095
| -3,798.181772
| 1,710.418367
| -0.271508
| 0.038531
| 0.310039
|
CHEMBL100198
|
conf_01
|
[H]c1c([H])c([H])c(N([H])C([H])([H])C2=NC([H])([H])C([H])([H])N2[H])c(C(=O)N(C([H])([H])[H])C([H])([H])[H])c1[H]
| 246.148061
| 36
| 18
| 5
| 6
| 0
| 2
| 4
| 2
| false
| false
| -52.793834
| -44.586446
| -8.207388
| -52.480111
| -52.544286
| -5.439
| 1.372
| 0.437
| 5.627
| 4.505
| 7.691
| -7.556
| 4.609
| -0.339
| 3.051
| 0.020102
| 0.009886
| 0.007459
| 9,441.799
| 888.752
| 1,481.254
| 11,811.805
| 61.087
| 2.981
| 4.968
| 69.036
| 59.328
| 33.354
| 42.386
| 135.068
| -0.346005
| -0.24347
| 0.102534
| -0.294737
| 13,565.332228
| 179.810743
| -799.632193
| -793.486509
| -6.145684
| -5.055866
| 1.562887
| 0.325753
| 5.301935
| 0.019974
| 0.009875
| 0.007434
| -78.136652
| 1,342.490905
| -3,750.413787
| 1,686.45363
| -0.272519
| 0.038102
| 0.310621
|
CHEMBL100198
|
conf_02
|
[H]c1c([H])c([H])c(N([H])C([H])([H])C2=NC([H])([H])C([H])([H])N2[H])c(C(=O)N(C([H])([H])[H])C([H])([H])[H])c1[H]
| 246.148061
| 36
| 18
| 5
| 6
| 0
| 2
| 4
| 2
| false
| false
| -52.796063
| -44.586446
| -8.209617
| -52.482119
| -52.545757
| -5.37
| 1.688
| -0.033
| 5.629
| 3.861
| 3.989
| -0.095
| -1.425
| 2.122
| -3.766
| 0.022308
| 0.01031
| 0.008546
| 9,376.144
| 888.752
| 1,481.254
| 11,746.15
| 60.906
| 2.981
| 4.968
| 68.855
| 58.478
| 33.074
| 42.386
| 133.937
| -0.346314
| -0.242979
| 0.103335
| -0.294646
| 13,565.095447
| 179.805048
| -799.636203
| -793.486509
| -6.149694
| -4.867004
| 1.958902
| -0.068162
| 5.246873
| 0.022282
| 0.010266
| 0.008521
| -78.136291
| 1,368.273383
| -3,802.158006
| 1,712.412531
| -0.271644
| 0.038273
| 0.309918
|
CHEMBL100199
|
conf_01
|
[H]c1c([H])c([H])c2c(c1[H])n(C(=O)N([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H])c(=O)n2C([H])([H])C([H])([H])[H]
| 359.232125
| 55
| 26
| 7
| 8
| 0
| 3
| 6
| 1
| false
| false
| -78.347752
| -66.047966
| -12.299786
| -77.856981
| -77.939561
| 2.707
| -1.749
| -2.387
| 4.01
| 23.518
| -2.775
| -7.128
| -0.387
| -1.398
| -16.39
| 0.01445
| 0.002177
| 0.002085
| 14,645.157
| 888.752
| 1,481.254
| 17,015.163
| 92.939
| 2.981
| 4.968
| 100.888
| 93.84
| 36.452
| 43.512
| 173.804
| -0.33705
| -0.240108
| 0.096942
| -0.288579
| 29,037.753732
| 259.079678
| -1,164.571339
| -1,155.301622
| -9.269717
| 2.042086
| -1.409546
| -2.317142
| 3.395009
| 0.014261
| 0.00212
| 0.002031
| -113.994178
| 2,312.135783
| -6,175.315204
| 2,812.646102
| -0.277302
| 0.053443
| 0.330745
|
CHEMBL100199
|
conf_00
|
[H]c1c([H])c([H])c2c(c1[H])n(C(=O)N([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H])c(=O)n2C([H])([H])C([H])([H])[H]
| 359.232125
| 55
| 26
| 7
| 8
| 0
| 3
| 6
| 1
| false
| false
| -78.347417
| -66.047966
| -12.299451
| -77.856573
| -77.9393
| 2.038
| -3.784
| -0.61
| 4.341
| 20.055
| -8.354
| -11.921
| 2.107
| -7.071
| -8.134
| 0.013519
| 0.002285
| 0.002138
| 14,638.899
| 888.752
| 1,481.254
| 17,008.905
| 92.884
| 2.981
| 4.968
| 100.833
| 94.156
| 36.446
| 43.512
| 174.113
| -0.337118
| -0.240341
| 0.096777
| -0.28873
| 29,041.522994
| 259.098461
| -1,164.571554
| -1,155.301622
| -9.269932
| 1.415734
| -3.339897
| -0.731583
| 3.700598
| 0.013177
| 0.002216
| 0.002073
| -113.993172
| 2,319.957944
| -6,190.94358
| 2,820.451286
| -0.276753
| 0.053334
| 0.330087
|
CHEMBL100199
|
conf_02
|
[H]c1c([H])c([H])c2c(c1[H])n(C(=O)N([H])C([H])([H])C([H])([H])N1C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H])c(=O)n2C([H])([H])C([H])([H])[H]
| 359.232125
| 55
| 26
| 7
| 8
| 0
| 3
| 6
| 1
| false
| false
| -78.332197
| -66.047966
| -12.284231
| -77.841588
| -77.924301
| 0.92
| -1.599
| 5.424
| 5.729
| 20.899
| 2.248
| -3.146
| 19.47
| -5.143
| -17.753
| 0.017326
| 0.002391
| 0.002184
| 14,767.323
| 888.752
| 1,481.254
| 17,137.329
| 93.563
| 2.981
| 4.968
| 101.512
| 94.438
| 36.133
| 43.512
| 174.082
| -0.34075
| -0.241459
| 0.099291
| -0.291105
| 29,065.818628
| 259.257338
| -1,164.553556
| -1,155.301622
| -9.251934
| 0.713213
| -1.320099
| 4.340995
| 4.592991
| 0.017304
| 0.002335
| 0.002137
| -113.984284
| 2,351.411354
| -6,253.364843
| 2,851.431533
| -0.27906
| 0.046109
| 0.32517
|
CHEMBL1002
|
conf_02
|
[H]Oc1c([H])c([H])c([C@@]([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c1C([H])([H])O[H]
| 239.152144
| 38
| 17
| 4
| 7
| 1
| 1
| 4
| 4
| false
| true
| -53.658619
| -45.484636
| -8.173983
| -53.319201
| -53.385502
| 2.577
| -1.004
| 0.905
| 2.91
| 8.512
| -2.996
| -15.039
| -1.184
| 0.54
| 6.527
| 0.032334
| 0.006654
| 0.006055
| 10,385.033
| 888.752
| 1,481.254
| 12,755.039
| 67.084
| 2.981
| 4.968
| 75.033
| 63.761
| 33.482
| 42.3
| 139.543
| -0.337669
| -0.223375
| 0.114293
| -0.280522
| 12,820.023608
| 172.166482
| -787.628821
| -781.380096
| -6.248725
| 2.94838
| -0.793542
| 0.812507
| 3.15956
| 0.032164
| 0.006386
| 0.005831
| -76.37843
| 1,247.76624
| -3,549.09979
| 1,590.113087
| -0.274919
| 0.061462
| 0.336381
|
CHEMBL1002
|
conf_00
|
[H]Oc1c([H])c([H])c([C@@]([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c1C([H])([H])O[H]
| 239.152144
| 38
| 17
| 4
| 7
| 1
| 1
| 4
| 4
| false
| true
| -53.668488
| -45.484636
| -8.183852
| -53.328725
| -53.393623
| -0.274
| 2.155
| 1.794
| 2.818
| 2.946
| 9.249
| 2.192
| -11
| -1.352
| -5.138
| 0.027094
| 0.007432
| 0.007155
| 9,988.58
| 888.752
| 1,481.254
| 12,358.586
| 65.695
| 2.981
| 4.968
| 73.644
| 60.906
| 33.383
| 42.3
| 136.589
| -0.361553
| -0.227611
| 0.133942
| -0.294582
| 12,828.337257
| 172.219107
| -787.647539
| -781.380096
| -6.267443
| -0.024961
| 2.342774
| 1.703397
| 2.896684
| 0.026407
| 0.007124
| 0.006833
| -76.383194
| 1,268.886739
| -3,590.597322
| 1,610.476507
| -0.291914
| 0.054486
| 0.3464
|
CHEMBL1002
|
conf_01
|
[H]Oc1c([H])c([H])c([C@@]([H])(O[H])C([H])([H])N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c([H])c1C([H])([H])O[H]
| 239.152144
| 38
| 17
| 4
| 7
| 1
| 1
| 4
| 4
| false
| true
| -53.660277
| -45.484636
| -8.175641
| -53.320817
| -53.387147
| 0.203
| 2.951
| 0.75
| 3.052
| -11.403
| 6.374
| 2.8
| -3.448
| -0.371
| 8.602
| 0.032828
| 0.005975
| 0.005653
| 10,303.402
| 888.752
| 1,481.254
| 12,673.408
| 66.47
| 2.981
| 4.968
| 74.419
| 63.661
| 33.643
| 42.3
| 139.603
| -0.342355
| -0.228828
| 0.113527
| -0.285591
| 12,837.974444
| 172.301421
| -787.637091
| -781.380096
| -6.256995
| 0.234119
| 2.806345
| 0.515856
| 2.862951
| 0.032271
| 0.005709
| 0.005403
| -76.379308
| 1,231.578476
| -3,516.412353
| 1,573.604536
| -0.289158
| 0.054806
| 0.343964
|
CHEMBL10020
|
conf_00
|
[H]c1c([H])c([H])c(-c2nc3c([H])c([H])c([H])c([H])c3c(C(=O)N([H])[C@@]([H])(c3c([H])c([H])c([H])c([H])c3[H])C([H])([H])C([H])([H])[H])c2Cl)c([H])c1[H]
| 400.134241
| 50
| 29
| 4
| 6
| 1
| 4
| 2
| 1
| false
| false
| -78.724089
| -66.557328
| -12.166762
| -78.309988
| -78.39101
| -3.253
| 1.624
| -3.116
| 4.789
| 12.083
| -3.269
| 10.001
| -6.941
| 7.694
| -22.084
| 0.008072
| 0.004868
| 0.003929
| 14,394.698
| 888.752
| 1,481.254
| 16,764.704
| 93.769
| 2.981
| 4.968
| 101.718
| 91.087
| 35.602
| 43.837
| 170.526
| -0.371629
| -0.287177
| 0.084452
| -0.329403
| 35,114.852902
| 298.055683
| -1,608.927359
| -1,599.514998
| -9.412362
| -3.111543
| 1.515628
| -2.537472
| 4.291572
| 0.007911
| 0.004763
| 0.003898
| -134.827337
| 2,959.268791
| -8,078.812039
| 3,645.493445
| -0.308901
| -0.009056
| 0.299846
|
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