Datasets:
JuIm
/
QMugs_Summary

Dataset card Data Studio Files Community
1
chembl_id
stringlengths
7
13
conf_id
stringclasses
3 values
smiles
stringlengths
7
822
mw
float64
43
1.65k
atoms
int64
4
228
heavy_atoms
int64
3
100
heteroatoms
int64
0
60
rotatable_bonds
int64
0
74
stereocenters
int64
0
43
rings
int64
0
21
hbond_acceptors
int64
0
51
hbond_donors
int64
0
34
significant_negative_wavenumbers
bool
2 classes
nonunique_smiles
bool
2 classes
GFN2_TOTAL_ENERGY
float64
-354.31
-8.76
GFN2_ATOMIC_ENERGY
float64
-314.98
-7.94
GFN2_FORMATION_ENERGY
float64
-47.71
-0.55
GFN2_TOTAL_ENTHALPY
float64
-352.97
-8.74
GFN2_TOTAL_FREE_ENERGY
float64
-353.2
-8.77
GFN2_DIPOLE_X
float64
-38.2
29.6
GFN2_DIPOLE_Y
float64
-27.91
24.9
GFN2_DIPOLE_Z
float64
-31.8
30
GFN2_DIPOLE_TOT
float64
0
42
GFN2_QUADRUPOLE_XX
float64
-487.01
422
GFN2_QUADRUPOLE_XY
float64
-220.74
279
GFN2_QUADRUPOLE_YY
float64
-245.39
247
GFN2_QUADRUPOLE_XZ
float64
-243.77
254
GFN2_QUADRUPOLE_yz
float64
-199.92
258
GFN2_QUADRUPOLE_ZZ
float64
-223.47
240
GFN2_ROT_CONSTANT_A
float64
0
1.19M
GFN2_ROT_CONSTANT_B
float64
0
0.42
GFN2_ROT_CONSTANT_C
float64
0
0.41
GFN2_ENTHALPY_VIB
float64
304
72.4k
GFN2_ENTHALPY_ROT
float64
593
889
GFN2_ENTHALPY_TRANSL
float64
1.48k
1.48k
GFN2_ENTHALPY_TOT
float64
2.67k
74.8k
GFN2_HEAT_CAPACITY_VIB
float64
2.96
426
GFN2_HEAT_CAPACITY_ROT
float64
1.99
2.98
GFN2_HEAT_CAPACITY_TRANSL
float64
4.97
4.97
GFN2_HEAT_CAPACITY_TOT
float64
10.9
434
GFN2_ENTROPY_VIB
float64
1.4
485
GFN2_ENTROPY_ROT
float64
12.1
47.2
GFN2_ENTROPY_TRANSL
float64
37.2
48.1
GFN2_ENTROPY_TOT
float64
53.1
577
GFN2_HOMO_ENERGY
float64
-0.48
-0.29
GFN2_LUMO_ENERGY
float64
-0.4
0.06
GFN2_HOMO_LUMO_GAP
float64
0
0.45
GFN2_FERMI_LEVEL
float64
-0.44
-0.15
GFN2_DISPERSION_COEFFICIENT_MOLECULAR
float64
237
433k
GFN2_POLARIZABILITY_MOLECULAR
float64
22.8
1.01k
DFT_TOTAL_ENERGY
float64
-24,064.27
-151.01
DFT_ATOMIC_ENERGY
float64
-24,042.33
-149.86
DFT_FORMATION_ENERGY
float64
-36.56
-0.47
DFT_DIPOLE_X
float64
-37.03
31.8
DFT_DIPOLE_Y
float64
-26.05
23.7
DFT_DIPOLE_Z
float64
-33.66
28.7
DFT_DIPOLE_TOT
float64
0
40.8
DFT_ROT_CONSTANT_A
float64
0
10.8
DFT_ROT_CONSTANT_B
float64
0
0.37
DFT_ROT_CONSTANT_C
float64
0
0.34
DFT_XC_ENERGY
float64
-874.93
-14.39
DFT_NUCLEAR_REPULSION_ENERGY
float64
59
31.2k
DFT_ONE_ELECTRON_ENERGY
float64
-84,691.27
-345.4
DFT_TWO_ELECTRON_ENERGY
float64
133
35.8k
DFT_HOMO_ENERGY
float64
-0.42
-0.17
DFT_LUMO_ENERGY
float64
-0.13
0.14
DFT_HOMO_LUMO_GAP
float64
0.06
0.52
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