Unnamed: 0
int64 0
71.2k
| CID
int64 199
136M
| SID
int64 842k
90.3M
| Efficacy
float64 6.83
314
| SMILES
stringlengths 8
143
| MW
float64 72.1
836
| MF
stringlengths 6
17
| TPSA
float64 0
340
| XL
float64 -10.6
11
| HAC
int64 5
50
| HBDC
int64 0
13
| HBAC
int64 0
19
| RBC
int64 0
15
| CBUC
int64 1
1
| MMX6
float64 0.5
32
| MMX
float64 1.33
33.8
| SX6
float64 -1.56
1.54
| SX
float64 -1.18
1.4
| MMY6
float64 0.41
32
| MMY
float64 0.41
32
| SY6
float64 -1.57
1.77
| SY
float64 -1.25
1.48
| Volume_1
float64 0
17.4k
| Volume_2
float64 0
59.2
| MMX6_3D
float64 0.98
28.8
| MMX_3D
float64 3.9
31.7
| SX6_3D
float64 -1.73
1.57
| SX_3D
float64 -1.18
1.1
| MMY6_3D
float64 0.17
14.4
| MMY_3D
float64 2.3
15.9
| SY6_3D
float64 -2.49
2.68
| SY_3D
float64 -1.48
2.12
| MMZ6_3D
float64 0
9.66
| MMZ_3D
float64 0
11.1
| SZ6_3D
float64 -3.84
4.42
| SZ_3D
float64 -5.99
5.47
| Volume_1_3D
float64 0
3.53k
| XY_3D_volume
float64 0
130
| XZ_3D_volume
float64 0
1.21k
| YZ_3D_volume
float64 0
1.23k
| C_relative
float64 0.13
0.6
| H_relative
float64 0
0.66
| O_relative
float64 0
0.35
| S_relative
float64 0
0.23
| N_relative
float64 0
0.54
| Br_relative
float64 0
0.27
| Cl_relative
float64 0
0.31
| F_relative
float64 0
0.35
| C
float64 15.5
94
| H
float64 0
13.6
| O
float64 0
59.7
| S
float64 0
54
| N
float64 0
62.2
| Br
float64 0
73.7
| Cl
float64 0
68.9
| F
float64 0
66.6
| C_rel_2D
float64 0.15
25.3
| allAtoms_rel_2D
float64 0.16
22.5
| C_rel_XY_3D
float64 0.42
38.6
| allAtoms_rel_XY_3D
float64 0.72
8.26
| C_rel_XZ_3D
float64 0.6
50.1k
| allAtoms_rel_XZ_3D
float64 0.86
30.4k
| C_rel_YZ_3D
float64 0.21
28.2k
| allAtoms_rel_YZ_3D
float64 0.67
18.7k
| Similarity
float64 0
0.68
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0
| 135,915,053
| 56,319,965
| 163.334
|
CCCN1C(=CC(=C1C)C2=CSC(=N2)NC(=O)CCC3=NC4=CC=CC=C4C(=O)N3)C
| 435.5
|
C23H25N5O2S
| 117
| 2.8
| 31
| 2
| 5
| 7
| 1
| 17.8694
| 17.8694
| 0.082314
| -0.034893
| 10.8275
| 12.0275
| -0.087487
| -0.173883
| 0.195432
| 0.001865
| 17.534
| 19.3722
| 0.172632
| 0.28235
| 6.6305
| 8.0824
| -0.427647
| -0.154356
| 3.5023
| 5.649
| 0.488571
| 0.292375
| 32.824767
| 0.010407
| 0.190597
| 0.098098
| 0.41
| 0.45
| 0.04
| 0.02
| 0.09
| 0
| 0
| 0
| 63.43
| 5.79
| 7.35
| 7.36
| 16.08
| 0
| 0
| 0
| 1.650372
| 1.485712
| 2.644446
| 2.396838
| 5.006424
| 3.429315
| 1.893184
| 1.430767
| 0.052
|
1
| 135,915,052
| 56,318,992
| 109.521
|
CCCC1=CC(=O)NC(=N1)SCC(=O)N(CCOC)C2=C(N(C(=O)NC2=O)CC3=CC=CC=C3)N
| 500.6
|
C23H28N6O5S
| 172
| 0.8
| 35
| 3
| 8
| 11
| 1
| 14.0287
| 14.0287
| 0.075508
| 0.076284
| 14.256
| 15.456
| -0.022511
| -0.013702
| 0.195432
| 0.000699
| 10.2185
| 12.2236
| 0.629553
| 0.386651
| 6.0154
| 7.884
| 0.149252
| 0.288979
| 6.9525
| 8.3908
| 0.974558
| 0.550393
| 29.040476
| 0.170102
| 0.382104
| 0.119195
| 0.37
| 0.44
| 0.08
| 0.02
| 0.1
| 0
| 0
| 0
| 55.19
| 5.64
| 15.98
| 6.4
| 16.79
| 0
| 0
| 0
| 0.984056
| 0.907654
| 1.698723
| 1.550431
| 1.469759
| 1.456786
| 0.865214
| 0.939601
| 0.054
|
2
| 135,915,049
| 56,318,405
| 102.768
|
CC1=C(C=C(C=C1)NC(=O)CCC2=NC3=CC=CC=C3C(=O)N2)S(=O)(=O)N4CCOCC4
| 456.5
|
C22H24N4O5S
| 126
| 0.6
| 32
| 2
| 7
| 6
| 1
| 14.2936
| 14.2936
| 0.221151
| 0.309713
| 9.7576
| 10.9576
| 0.331527
| 0.101932
| 0.195432
| 0.005518
| 10.4148
| 12.2427
| 0.22908
| -0.017836
| 6.9222
| 8.3484
| 0.004362
| 0.029628
| 3.4553
| 5.5495
| -0.040396
| 0.05565
| 29.805886
| 0.09876
| 0.186905
| 0.04278
| 0.39
| 0.43
| 0.09
| 0.02
| 0.07
| 0
| 0
| 0
| 57.88
| 5.3
| 17.52
| 7.02
| 12.27
| 0
| 0
| 0
| 1.464868
| 1.304446
| 1.504551
| 1.466473
| 3.014152
| 2.206091
| 2.003357
| 1.504352
| 0.057
|
3
| 135,900,543
| 51,086,642
| 98.1573
|
C1=CC(=CC=C1NC(=O)CSC2=NC(=C(C(=O)N2)NC(=O)C3=CC(=C(C=C3)F)F)N)F
| 449.4
|
C19H14F3N5O3S
| 151
| 2
| 31
| 4
| 9
| 6
| 1
| 6.5161
| 6.5161
| -0.159177
| -0.104719
| 18.75
| 21.15
| 0.088285
| 0.143002
| 12.507661
| 0.037176
| 11.0932
| 13.3081
| 0.335645
| 0.46717
| 6.4155
| 8.2934
| -0.448524
| -0.690856
| 2.4547
| 5.5169
| -0.139042
| -0.422588
| 162.225931
| 0.211769
| 1.251976
| 1.686218
| 0.42
| 0.31
| 0.07
| 0.02
| 0.11
| 0
| 0
| 0.07
| 50.78
| 3.14
| 10.68
| 7.13
| 15.58
| 0
| 0
| 12.68
| 0.347525
| 0.30809
| 1.729125
| 1.604662
| 4.519167
| 2.412242
| 2.613558
| 1.503272
| 0.049
|
4
| 135,900,540
| 51,086,515
| 146.98
|
CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=NC(=C(C(=O)N2)NC(=O)C3=CC(=C(C=C3)OC)OC)N
| 512.5
|
C23H24N6O6S
| 199
| 0.8
| 36
| 5
| 9
| 9
| 1
| 20.5259
| 21.5663
| -0.049764
| -0.087331
| 14.1034
| 14.1034
| 0.128934
| 0.200037
| 0.083006
| 0.000517
| 11.56
| 13.5814
| 0.346999
| 0.432999
| 10.3972
| 12.0706
| -0.449562
| -0.541443
| 2.8515
| 5.5493
| -0.382651
| -0.272418
| 83.276709
| 0.082873
| 0.2232
| 0.225223
| 0.38
| 0.4
| 0.1
| 0.02
| 0.1
| 0
| 0
| 0
| 53.9
| 4.72
| 18.73
| 6.26
| 16.4
| 0
| 0
| 0
| 1.455387
| 1.529156
| 1.111838
| 1.125164
| 4.054007
| 2.447408
| 3.646221
| 2.175157
| 0.052
|
5
| 135,900,534
| 51,086,390
| 76.9497
|
CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC(=C(C(=O)N2)NC(=O)C3=CC=C(O3)Br)N
| 536.4
|
C20H18BrN5O6S
| 190
| 2.3
| 33
| 4
| 9
| 9
| 1
| 19.2413
| 19.2413
| -0.11513
| 0.179756
| 12.7452
| 13.8415
| 0.013588
| 0.140156
| 0.113628
| 0.000303
| 11.3326
| 13.8586
| 0.142511
| 0.095487
| 9.0398
| 10.847
| -0.181907
| -0.050664
| 4.1471
| 5.894
| -0.007908
| -0.106066
| 63.593865
| 0.202398
| 0.308023
| 0.059825
| 0.39
| 0.35
| 0.12
| 0.02
| 0.1
| 0.02
| 0
| 0
| 44.79
| 3.38
| 17.9
| 5.98
| 13.06
| 14.9
| 0
| 0
| 1.50969
| 1.390117
| 1.253634
| 1.277644
| 2.732657
| 2.351306
| 2.179788
| 1.840346
| 0.051
|
6
| 135,897,141
| 56,317,776
| 125.604
|
C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)CCC3=NC4=CC=CC=C4C(=O)N3
| 440.5
|
C22H24N4O4S
| 116
| 1.4
| 31
| 2
| 6
| 6
| 1
| 16.8905
| 16.8905
| -0.089849
| 0.000428
| 9.7576
| 10.9576
| 0.168019
| 0.247485
| 0.195432
| 0.000356
| 15.6876
| 17.4275
| -0.150345
| -0.351603
| 5.9838
| 7.5387
| 0.383272
| 0.243517
| 2.9796
| 5.1048
| -0.38441
| -0.277987
| 33.056214
| 0.128704
| 0.143405
| 0.088528
| 0.4
| 0.44
| 0.07
| 0.02
| 0.07
| 0
| 0
| 0
| 59.98
| 5.49
| 14.53
| 7.28
| 12.72
| 0
| 0
| 0
| 1.73101
| 1.541442
| 2.621679
| 2.311738
| 5.265002
| 3.413944
| 2.008256
| 1.476787
| 0.061
|
7
| 135,897,138
| 56,319,152
| 84.4862
|
CCCCN1C(=C(C(=O)NC1=O)N(CC(C)C)C(=O)CCCC2=NC3=CC=CC=C3C(=O)N2)N
| 468.5
|
C24H32N6O4
| 137
| 1.6
| 34
| 3
| 6
| 10
| 1
| 11.4329
| 11.4329
| 0.162895
| 0.285009
| 12.0083
| 14.4083
| 0.233061
| -0.013308
| 12.507661
| 0.15303
| 12.8384
| 14.6813
| 0.506189
| 0.871738
| 10.9861
| 12.8383
| 0.19144
| 0.171184
| 3.209
| 5.5435
| 0.555205
| 0.395994
| 63.499025
| 0.028602
| 0.144821
| 0.306257
| 0.36
| 0.48
| 0.06
| 0
| 0.09
| 0
| 0
| 0
| 61.52
| 6.88
| 13.66
| 0
| 17.94
| 0
| 0
| 0
| 0.952083
| 0.793494
| 1.168604
| 1.143555
| 4.000748
| 2.648381
| 3.423528
| 2.31592
| 0.061
|
8
| 135,897,134
| 56,318,894
| 163.041
|
CC(C)CN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)CCCC3=NC4=CC=CC=C4C(=O)N3
| 502.6
|
C27H30N6O4
| 137
| 1.8
| 37
| 3
| 6
| 9
| 1
| 12.9638
| 12.9638
| 0.575062
| 0.532346
| 16.5215
| 17.7215
| 0.34646
| 0.176789
| 0.195432
| 0.003433
| 9.9702
| 11.1871
| 0.252543
| 0.277778
| 9.2767
| 10.4937
| -0.090845
| 0.111323
| 4.5327
| 6.8431
| 0.168788
| 0.31839
| 11.70753
| 0.00211
| 0.04038
| 0.026634
| 0.4
| 0.45
| 0.06
| 0
| 0.09
| 0
| 0
| 0
| 64.53
| 6.02
| 12.73
| 0
| 16.72
| 0
| 0
| 0
| 0.784662
| 0.731529
| 1.074757
| 1.066078
| 2.199616
| 1.6348
| 2.046617
| 1.533472
| 0.059
|
9
| 135,894,112
| 56,317,947
| 101.459
|
C1=CC=C2C(=C1)C(=NCCCC(=O)OCC(=O)C3=CC=C(C=C3)F)NS2(=O)=O
| 404.4
|
C19H17FN2O5S
| 110
| 2.2
| 28
| 1
| 7
| 8
| 1
| 14.2075
| 14.2075
| -0.130978
| -0.00162
| 13.9022
| 15.6098
| -0.07441
| -0.210522
| 1.622652
| 0.016199
| 9.5206
| 11.0551
| 0.316426
| 0.57424
| 7.2255
| 9.2291
| 0.543069
| 0.197232
| 3.4961
| 6.1213
| -0.843389
| -0.156596
| 65.14493
| 0.146322
| 0.004518
| 0.176077
| 0.42
| 0.38
| 0.11
| 0.02
| 0.04
| 0
| 0
| 0.02
| 56.43
| 4.24
| 19.78
| 7.93
| 6.93
| 0
| 0
| 4.7
| 1.021961
| 0.910165
| 1.317639
| 1.197852
| 2.723206
| 1.806005
| 2.066732
| 1.507703
| 0.072
|
10
| 135,894,111
| 56,317,707
| 55.6744
|
CC1=CC=C(C=C1)C(=O)C(C)OC(=O)CCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 400.4
|
C20H20N2O5S
| 110
| 2.5
| 28
| 1
| 6
| 7
| 1
| 15.912
| 15.912
| -0.129959
| 0.126232
| 11.3521
| 11.9199
| 0.196318
| 0.01294
| 0.002193
| 0.000375
| 10.0133
| 11.5575
| -0.340402
| -0.212232
| 7.0379
| 8.7197
| -0.506265
| -0.493521
| 4.0273
| 5.8248
| 0.284958
| 0.09631
| 21.791824
| 0.021807
| 0.066654
| 0.106702
| 0.42
| 0.42
| 0.1
| 0.02
| 0.04
| 0
| 0
| 0
| 59.99
| 5.03
| 19.98
| 8.01
| 7
| 0
| 0
| 0
| 1.401679
| 1.334911
| 1.422768
| 1.325447
| 2.486356
| 1.984188
| 1.747548
| 1.496996
| 0.063
|
11
| 135,894,110
| 56,316,899
| 69.7477
|
C=CCN1C(=C2C=CC(=CC2=C1O)C(=O)N=NC(=O)COC3=CC=CC=C3F)O
| 397.4
|
C20H16FN3O5
| 113
| 4.3
| 29
| 2
| 6
| 6
| 1
| 16.1816
| 16.1816
| 0.0719
| 0.11897
| 11.9815
| 12.8109
| 0.476773
| 0.436072
| 0.021306
| 0.000151
| 15.5404
| 17.273
| -0.311715
| -0.306409
| 6.5049
| 8.0721
| 0.463074
| 0.239654
| 1.361
| 3.0551
| 0.385879
| 0.445152
| 21.160384
| 0.088507
| 0.041332
| 0.071474
| 0.44
| 0.36
| 0.11
| 0
| 0.07
| 0
| 0
| 0.02
| 60.45
| 4.06
| 20.13
| 0
| 10.57
| 0
| 0
| 4.78
| 1.350549
| 1.263112
| 2.38903
| 2.13984
| 11.418369
| 5.653825
| 4.7795
| 2.642172
| 0.058
|
12
| 135,886,809
| 56,318,792
| 120.271
|
CC(C(=O)NC1=C(C(=C(C=C1)F)F)F)OC(=O)CCCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 469.4
|
C20H18F3N3O5S
| 122
| 2.3
| 32
| 2
| 9
| 8
| 1
| 16.6785
| 17.8542
| 0.033338
| 0.069073
| 13.0807
| 14.7869
| 0.096313
| 0.095338
| 5.179756
| 0.018103
| 8.1855
| 10.4891
| 0.404361
| 0.015048
| 5.528
| 7.7521
| 0.102931
| 0.161435
| 4.1168
| 6.1939
| -0.226626
| -0.046435
| 113.249833
| 0.692554
| 0.493046
| 0.103054
| 0.4
| 0.36
| 0.1
| 0.02
| 0.06
| 0
| 0
| 0.06
| 51.17
| 3.87
| 17.04
| 6.83
| 8.95
| 0
| 0
| 12.14
| 1.275046
| 1.207434
| 1.480734
| 1.353066
| 1.988316
| 1.693456
| 1.342791
| 1.25157
| 0.069
|
13
| 135,886,807
| 56,318,041
| 66.5207
|
CC(C(=O)NC1=CC=C(C=C1)NC(=O)C)OC(=O)CCCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 472.5
|
C22H24N4O6S
| 151
| 1.2
| 33
| 3
| 7
| 9
| 1
| 19.1438
| 20.3199
| 0.020665
| 0.208616
| 13.0807
| 13.6485
| 0.266005
| 0.244806
| 0.324748
| 0.000265
| 10.7618
| 12.542
| -0.200077
| -0.016602
| 5.5901
| 7.6148
| 0.08491
| 0.101826
| 2.8941
| 5.9118
| -0.31938
| 0.188191
| 118.307175
| 0.054149
| 0.055431
| 0.129617
| 0.39
| 0.42
| 0.11
| 0.02
| 0.07
| 0
| 0
| 0
| 55.92
| 5.12
| 20.32
| 6.78
| 11.86
| 0
| 0
| 0
| 1.463515
| 1.488801
| 1.925153
| 1.647056
| 3.718531
| 2.12152
| 1.93155
| 1.288068
| 0.075
|
14
| 135,886,758
| 56,318,200
| 76.6945
|
COC1=CC=CC=C1CNC(=O)COC(=O)CCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 431.5
|
C20H21N3O6S
| 132
| 1.2
| 30
| 2
| 7
| 9
| 1
| 16.6785
| 16.6785
| -0.077785
| 0.087704
| 15.0426
| 15.6104
| 0.000655
| -0.106652
| 0.002193
| 0.000096
| 7.6429
| 9.5931
| 0.271551
| 0.366125
| 5.6048
| 7.004
| -0.189042
| -0.116451
| 5.346
| 6.8032
| 0.328206
| -0.05711
| 15.810887
| 0.026103
| 0.134093
| 0.071378
| 0.39
| 0.41
| 0.12
| 0.02
| 0.06
| 0
| 0
| 0
| 55.68
| 4.91
| 22.25
| 7.43
| 9.74
| 0
| 0
| 0
| 1.108751
| 1.068422
| 1.363635
| 1.36966
| 1.429648
| 1.410086
| 1.04841
| 1.029516
| 0.064
|
15
| 135,886,742
| 56,319,892
| 90.0747
|
CC(C(=O)C1=CC=CC=C1)OC(=O)CCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 386.4
|
C19H18N2O5S
| 110
| 2.2
| 27
| 1
| 6
| 7
| 1
| 14.7364
| 14.7364
| -0.112654
| 0.104628
| 11.3521
| 11.9199
| 0.114224
| -0.046911
| 0.002193
| 0.000241
| 9.7386
| 11.2295
| -0.039952
| 0.020322
| 6.2572
| 8.0425
| -0.119768
| -0.228091
| 4.0139
| 6.1909
| -0.451589
| -0.234682
| 33.576568
| 0.052126
| 0.030385
| 0.089451
| 0.42
| 0.4
| 0.11
| 0.02
| 0.04
| 0
| 0
| 0
| 59.06
| 4.7
| 20.7
| 8.3
| 7.25
| 0
| 0
| 0
| 1.298121
| 1.236286
| 1.556383
| 1.39627
| 2.426219
| 1.813872
| 1.558883
| 1.299084
| 0.062
|
16
| 135,886,709
| 56,315,458
| 73.7961
|
C1=CC=C2C(=C1)C(=NCCCC(=O)OCC(=O)C3=CC=CC=C3Cl)NS2(=O)=O
| 420.9
|
C19H17ClN2O5S
| 110
| 2.7
| 28
| 1
| 6
| 8
| 1
| 14.2075
| 14.5375
| -0.130978
| 0.02516
| 13.9022
| 14.47
| -0.07441
| -0.13091
| 0.005251
| 0.000026
| 10.5252
| 12.0858
| -0.021897
| 0.139909
| 6.4146
| 8.1609
| 0.560179
| 0.267759
| 4.0102
| 5.8579
| -0.021759
| -0.129802
| 25.35618
| 0.08636
| 0.049609
| 0.232864
| 0.42
| 0.38
| 0.11
| 0.02
| 0.04
| 0
| 0.02
| 0
| 54.22
| 4.07
| 19.01
| 7.62
| 6.66
| 0
| 8.42
| 0
| 1.021961
| 1.004665
| 1.640819
| 1.48094
| 2.624607
| 2.063163
| 1.599571
| 1.393144
| 0.068
|
17
| 135,870,956
| 56,324,560
| 91.6147
|
CC(C(=O)NC1=C(C(=C(C=C1)F)F)F)OC(=O)CCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 455.4
|
C19H16F3N3O5S
| 122
| 1.9
| 31
| 2
| 9
| 7
| 1
| 14.2075
| 15.3823
| -0.160521
| -0.090975
| 13.9022
| 15.6097
| -0.1445
| -0.111433
| 5.188166
| 0.013664
| 9.5756
| 11.0572
| 0.141667
| 0.08988
| 8.3518
| 10.5093
| -0.34675
| -0.525047
| 3.9723
| 6.1851
| 0.82282
| 0.314913
| 50.032001
| 0.176221
| 0.55353
| 1.200311
| 0.4
| 0.34
| 0.11
| 0.02
| 0.06
| 0
| 0
| 0.06
| 50.11
| 3.54
| 17.57
| 7.04
| 9.23
| 0
| 0
| 12.52
| 1.021961
| 0.985432
| 1.146531
| 1.052135
| 2.410593
| 1.787716
| 2.10251
| 1.699132
| 0.061
|
18
| 135,870,954
| 56,324,091
| 56.2468
|
CC(C(=O)NCC1=CC=CC=C1)OC(=O)CCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 415.5
|
C20H21N3O5S
| 122
| 1.6
| 29
| 2
| 6
| 8
| 1
| 16.6785
| 16.6785
| -0.037768
| 0.184782
| 13.0807
| 13.6485
| 0.035679
| -0.078427
| 0.002193
| 0.000147
| 9.8369
| 11.2839
| -0.338539
| -0.130856
| 7.8097
| 9.3317
| -0.197843
| -0.307242
| 3.758
| 6.1806
| 0.64058
| 0.263288
| 28.466219
| 0.017552
| 0.355236
| 0.578035
| 0.4
| 0.42
| 0.1
| 0.02
| 0.06
| 0
| 0
| 0
| 57.82
| 5.1
| 19.25
| 7.72
| 10.11
| 0
| 0
| 0
| 1.275046
| 1.222002
| 1.259575
| 1.209201
| 2.617589
| 1.825697
| 2.078153
| 1.509837
| 0.065
|
19
| 135,870,953
| 56,323,979
| 136.686
|
CC1=CC(=C(N1CC=C)C)C2=CSC(=N2)NC(=O)CCC3=NC4=CC=CC=C4C(=O)N3
| 433.5
|
C23H23N5O2S
| 117
| 2.7
| 31
| 2
| 5
| 7
| 1
| 18.9952
| 18.9952
| 0.016648
| -0.10319
| 10.0675
| 11.2675
| -0.216975
| -0.295733
| 0.195432
| 0.001754
| 17.5538
| 19.3037
| -0.20445
| -0.263075
| 7.2183
| 8.7653
| -0.503649
| -0.239233
| 3.5284
| 5.5454
| -0.409888
| -0.158485
| 29.813907
| 0.023655
| 0.049344
| 0.009436
| 0.43
| 0.43
| 0.04
| 0.02
| 0.09
| 0
| 0
| 0
| 63.72
| 5.35
| 7.38
| 7.4
| 16.15
| 0
| 0
| 0
| 1.886784
| 1.68584
| 2.431847
| 2.202286
| 4.975003
| 3.481029
| 2.045771
| 1.580643
| 0.054
|
20
| 135,870,951
| 56,323,878
| 124.187
|
CN(CC(=O)NC1=CC(=CC=C1)F)C(=O)CCC2=NC3=CC=CC=C3C(=O)N2
| 382.4
|
C20H19FN4O3
| 90.9
| 1.1
| 28
| 2
| 5
| 6
| 1
| 11.6833
| 11.6833
| 0.2576
| 0.37075
| 14.2623
| 15.4623
| 0.322167
| 0.275103
| 0.195432
| 0.001315
| 10.7772
| 12.4809
| 0.181698
| 0.380505
| 8.1716
| 9.8816
| 0.42781
| 0.082659
| 2.6971
| 4.316
| 0.01561
| 0.039153
| 22.244288
| 0.106454
| 0.018625
| 0.142624
| 0.43
| 0.4
| 0.06
| 0
| 0.09
| 0
| 0
| 0.02
| 62.82
| 5.01
| 12.55
| 0
| 14.65
| 0
| 0
| 4.97
| 0.819174
| 0.755599
| 1.31886
| 1.263044
| 3.995847
| 2.891775
| 3.029773
| 2.289527
| 0.052
|
21
| 135,870,950
| 56,323,847
| 45.1673
|
C1=CC=C2C(=C1)C(=O)NC(=N2)CCC(=O)NCCN3C(=O)/C(=C/C4=C(C=C(C=C4)Cl)Cl)/SC3=O
| 517.4
|
C23H18Cl2N4O4S
| 133
| 3.3
| 34
| 2
| 6
| 7
| 1
| 17.4846
| 17.5714
| 0.025179
| 0.019704
| 13.9026
| 15.9246
| 0.01926
| 0.106898
| 4.497739
| 0.010226
| 11.7104
| 13.5509
| 0.346281
| 0.383819
| 9.0314
| 11.4875
| -0.382813
| 0.000995
| 2.6001
| 4.3165
| -0.106966
| -0.052696
| 60.20059
| 0.054336
| 0.047395
| 0.041073
| 0.44
| 0.35
| 0.08
| 0.02
| 0.08
| 0
| 0.04
| 0
| 53.39
| 3.51
| 12.37
| 6.2
| 10.83
| 0
| 13.7
| 0
| 1.25765
| 1.103412
| 1.296632
| 1.179621
| 4.503827
| 3.139326
| 3.473482
| 2.6613
| 0.052
|
22
| 135,870,947
| 56,322,374
| 150.848
|
C1=CC=C2C(=C1)C(=O)NC(=N2)CCC(=O)OCC(=O)NC3=C(C=CC=C3Cl)C(F)(F)F
| 453.8
|
C20H15ClF3N3O4
| 96.9
| 2.9
| 31
| 2
| 8
| 7
| 1
| 11.6833
| 12.7247
| 0.292303
| 0.352585
| 14.2623
| 15.4623
| -0.233306
| 0.017665
| 1.053033
| 0.000609
| 8.8354
| 10.6156
| -0.194913
| -0.053319
| 5.4625
| 7.1412
| -0.284144
| -0.087735
| 4.536
| 6.2117
| -0.246391
| -0.151674
| 25.077042
| 0.015102
| 0.02253
| 0.014732
| 0.43
| 0.33
| 0.09
| 0
| 0.07
| 0
| 0.02
| 0.07
| 52.93
| 3.33
| 14.1
| 0
| 9.26
| 0
| 7.81
| 12.56
| 0.819174
| 0.82295
| 1.617465
| 1.486529
| 1.94784
| 1.708969
| 1.204255
| 1.149637
| 0.063
|
23
| 135,870,944
| 56,321,896
| 140.384
|
C1=CC=C2C(=C1)C(=O)NC(=N2)CCC(=O)NC3=NC(=CS3)C4=CC=CS4
| 382.5
|
C18H14N4O2S2
| 140
| 2.2
| 26
| 2
| 6
| 5
| 1
| 13.0596
| 13.0596
| 0.048631
| 0.156493
| 13.0342
| 14.2342
| -0.44487
| -0.317323
| 0.195432
| 0.000212
| 16.3558
| 18.472
| -0.205517
| -0.179512
| 3.7056
| 5.1917
| 0.143759
| 0.003147
| 3.0456
| 4.6392
| 0.295553
| 0.014558
| 25.117021
| 0.102943
| 0.180687
| 0.119931
| 0.45
| 0.35
| 0.05
| 0.05
| 0.1
| 0
| 0
| 0
| 56.53
| 3.69
| 8.37
| 16.77
| 14.65
| 0
| 0
| 0
| 1.001949
| 0.91748
| 4.413806
| 3.557987
| 5.370305
| 3.981721
| 1.216706
| 1.119094
| 0.052
|
24
| 135,870,943
| 56,321,669
| 96.6138
|
CC1=CC(=C(C(=C1)C)C2=CSC(=N2)NC(=O)CCCC3=NC4=CC=CC=C4C(=O)N3)C
| 432.5
|
C24H24N4O2S
| 112
| 3.9
| 31
| 2
| 5
| 6
| 1
| 9.8329
| 10.3016
| 0.473207
| 0.441669
| 15.6905
| 16.8905
| -0.016514
| 0.051495
| 0.299214
| 0.000724
| 16.187
| 17.5747
| 0.04964
| -0.021151
| 5.1252
| 6.8909
| -0.174756
| -0.000087
| 4.2441
| 5.9314
| 0.29507
| 0.257096
| 17.092659
| 0.020969
| 0.041335
| 0.034217
| 0.44
| 0.44
| 0.04
| 0.02
| 0.07
| 0
| 0
| 0
| 66.64
| 5.59
| 7.4
| 7.41
| 12.95
| 0
| 0
| 0
| 0.626679
| 0.609905
| 3.158316
| 2.550422
| 3.814001
| 2.962994
| 1.207606
| 1.161766
| 0.056
|
25
| 135,870,940
| 56,321,622
| 54.797
|
CC(C(=O)NC1=CC=C(C=C1)C(=O)C)OC(=O)CCCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 457.5
|
C22H23N3O6S
| 139
| 1.7
| 32
| 2
| 7
| 9
| 1
| 18.5308
| 18.9445
| -0.016675
| 0.190248
| 13.3943
| 13.9621
| 0.21736
| 0.154702
| 0.007868
| 0.000028
| 10.5044
| 12.4442
| -0.208531
| 0.11362
| 5.9634
| 7.7426
| 0.05602
| -0.069274
| 3.8919
| 6.1542
| -0.433188
| -0.17332
| 60.962651
| 0.049841
| 0.026796
| 0.093709
| 0.4
| 0.42
| 0.11
| 0.02
| 0.05
| 0
| 0
| 0
| 57.76
| 5.07
| 20.98
| 7.01
| 9.18
| 0
| 0
| 0
| 1.383484
| 1.356852
| 1.761478
| 1.607238
| 2.699042
| 2.022066
| 1.532259
| 1.2581
| 0.072
|
26
| 135,870,937
| 56,321,391
| 68.7476
|
CC1=CC(=C(C=C1)C)S(=O)(=O)N2CCN(CC2)C(=O)CCC3=NC4=CC=CC=C4C(=O)N3
| 454.5
|
C23H26N4O4S
| 108
| 1.4
| 32
| 1
| 6
| 5
| 1
| 11.6739
| 11.6739
| 0.409273
| 0.456776
| 15.4664
| 16.6664
| 0.142037
| 0.048217
| 0.195432
| 0.001851
| 17.1681
| 19.0919
| 0.072529
| 0.224902
| 2.8593
| 5.2203
| -0.258985
| -0.218735
| 4.5369
| 6.0102
| 0.296992
| 0.260235
| 44.781042
| 0.122356
| 0.032226
| 0.111934
| 0.4
| 0.45
| 0.07
| 0.02
| 0.07
| 0
| 0
| 0
| 60.78
| 5.77
| 14.08
| 7.05
| 12.33
| 0
| 0
| 0
| 0.754791
| 0.700445
| 6.004302
| 3.657242
| 3.784104
| 3.176583
| 0.630232
| 0.868573
| 0.049
|
27
| 135,870,934
| 56,321,380
| 97.2174
|
C1=CC=C(C=C1)COC(=O)CCCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 358.4
|
C18H18N2O4S
| 93.2
| 2.2
| 25
| 1
| 5
| 7
| 1
| 14.7364
| 14.7364
| 0.01768
| 0.269527
| 11.3521
| 11.9199
| 0.05491
| -0.093546
| 0.002193
| 0.000257
| 7.7351
| 9.6742
| 0.291042
| 0.272632
| 7.3016
| 8.8847
| 0.109366
| 0.279774
| 3.8771
| 6.1192
| 0.542049
| 0.276368
| 47.372583
| 0.04133
| 0.398687
| 0.201386
| 0.42
| 0.42
| 0.09
| 0.02
| 0.05
| 0
| 0
| 0
| 60.32
| 5.06
| 17.86
| 8.95
| 7.82
| 0
| 0
| 0
| 1.298121
| 1.236286
| 1.059371
| 1.088861
| 1.995074
| 1.580958
| 1.883263
| 1.451938
| 0.075
|
28
| 135,870,933
| 56,321,228
| 171.173
|
CC(C(=O)N(C)C1=CC=CC=C1)OC(=O)CCCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 429.5
|
C21H23N3O5S
| 114
| 2.2
| 30
| 1
| 6
| 8
| 1
| 16.6785
| 16.6785
| -0.041496
| 0.124338
| 13.0807
| 13.6485
| 0.179031
| 0.078989
| 0.002193
| 0.000088
| 9.6328
| 11.2865
| 0.315213
| 0.314142
| 7.3259
| 9.264
| -0.051321
| 0.117428
| 5.3192
| 6.7296
| 0.129547
| 0.020647
| 20.43386
| 0.038143
| 0.040098
| 0.036218
| 0.4
| 0.43
| 0.09
| 0.02
| 0.06
| 0
| 0
| 0
| 58.73
| 5.4
| 18.63
| 7.46
| 9.78
| 0
| 0
| 0
| 1.275046
| 1.222002
| 1.314896
| 1.218318
| 1.810949
| 1.677143
| 1.377256
| 1.376605
| 0.072
|
29
| 135,858,585
| 56,324,115
| 104.669
|
C1=CC=C2C(=C1)C(=NCCCC(=O)OCC(=O)C3=CC(=C(C=C3)F)F)NS2(=O)=O
| 422.4
|
C19H16F2N2O5S
| 110
| 2.3
| 29
| 1
| 8
| 8
| 1
| 14.2075
| 14.2075
| -0.130978
| -0.067094
| 13.9022
| 15.6098
| -0.07441
| -0.169575
| 1.622652
| 0.012113
| 9.439
| 11.0248
| 0.401522
| 0.674509
| 7.4181
| 9.391
| 0.353014
| 0.079493
| 3.4412
| 6.1355
| -0.909118
| -0.172099
| 71.055692
| 0.104923
| 0.004341
| 0.123161
| 0.42
| 0.36
| 0.11
| 0.02
| 0.04
| 0
| 0
| 0.04
| 54.03
| 3.82
| 18.94
| 7.59
| 6.63
| 0
| 0
| 9
| 1.021961
| 0.910165
| 1.272428
| 1.173975
| 2.742939
| 1.796887
| 2.155672
| 1.530601
| 0.069
|
30
| 135,858,574
| 56,319,458
| 131.022
|
CC1=CC(=C(C=C1Cl)OC)NC(=O)COC(=O)CCC2=NC3=CC=CC=C3C(=O)N2
| 429.9
|
C21H20ClN3O5
| 106
| 2.3
| 30
| 2
| 6
| 8
| 1
| 14.0235
| 14.0235
| 0.182511
| 0.260731
| 14.2623
| 16.6623
| 0.142536
| 0.121692
| 12.507661
| 0.054846
| 8.5944
| 11.1491
| 0.340535
| 0.165542
| 6.2677
| 7.417
| 0.136729
| 0.14686
| 6.2029
| 7.8126
| -0.138401
| -0.05318
| 22.3376
| 0.234199
| 0.296697
| 0.009579
| 0.42
| 0.4
| 0.1
| 0
| 0.06
| 0
| 0.02
| 0
| 58.68
| 4.69
| 18.61
| 0
| 9.78
| 0
| 8.25
| 0
| 0.983257
| 0.841631
| 1.371221
| 1.503182
| 1.385545
| 1.427067
| 1.010447
| 0.949364
| 0.063
|
31
| 135,858,521
| 56,324,776
| 63.0658
|
CC(C(=O)NC1=CC=CC=C1[N+](=O)[O-])OC(=O)CCCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 460.5
|
C20H20N4O7S
| 168
| 2.4
| 32
| 2
| 8
| 8
| 1
| 16.6785
| 16.6785
| 0.033338
| -0.013963
| 13.0807
| 15.6104
| 0.096313
| 0.03865
| 17.152316
| 0.087885
| 10.3471
| 12.1181
| 0.013828
| -0.09476
| 7.5393
| 9.6092
| 0.257523
| -0.010977
| 4.8819
| 6.1844
| -0.172628
| -0.226939
| 22.797715
| 0.317501
| 0.053695
| 0.173468
| 0.38
| 0.38
| 0.13
| 0.02
| 0.08
| 0
| 0
| 0
| 52.17
| 4.38
| 24.32
| 6.96
| 12.17
| 0
| 0
| 0
| 1.275046
| 1.068422
| 1.372422
| 1.261094
| 2.119482
| 1.959463
| 1.544337
| 1.55378
| 0.067
|
32
| 135,857,797
| 56,324,603
| 65.1838
|
CN(CC(=O)NC1=CC=CC=C1Cl)C(=O)CCC2=NC3=CC=CC=C3C(=O)N2
| 398.8
|
C20H19ClN4O3
| 90.9
| 1.6
| 28
| 2
| 4
| 6
| 1
| 11.6833
| 12.7247
| 0.2576
| 0.275575
| 14.2623
| 15.4623
| 0.322167
| 0.240033
| 1.053033
| 0.006058
| 11.3985
| 12.7181
| 0.062652
| 0.246487
| 7.6281
| 9.3442
| 0.539701
| 0.174371
| 3.2261
| 5.4761
| 0.129547
| 0.052281
| 25.961802
| 0.083725
| 0.07648
| 0.416698
| 0.43
| 0.4
| 0.06
| 0
| 0.09
| 0
| 0.02
| 0
| 60.23
| 4.8
| 12.03
| 0
| 14.05
| 0
| 8.89
| 0
| 0.819174
| 0.82295
| 1.494278
| 1.361069
| 3.533213
| 2.322474
| 2.364496
| 1.70636
| 0.057
|
33
| 135,857,689
| 56,323,639
| 50.0575
|
COC1=CC(=C(C=C1)C(=O)COC(=O)CCCN=C2C3=CC=CC=C3S(=O)(=O)N2)OC
| 446.5
|
C21H22N2O7S
| 129
| 2.1
| 31
| 1
| 8
| 10
| 1
| 15.9147
| 15.9147
| -0.184338
| -0.061832
| 15.5698
| 16.1376
| 0.009066
| -0.089917
| 0.002193
| 0.000069
| 9.7507
| 11.3282
| 0.375257
| 0.502704
| 7.6579
| 9.5787
| -0.217425
| -0.205897
| 3.7503
| 6.0219
| -0.222294
| -0.039879
| 47.376912
| 0.039166
| 0.039924
| 0.096913
| 0.4
| 0.42
| 0.13
| 0.02
| 0.04
| 0
| 0
| 0
| 56.49
| 4.97
| 25.08
| 7.18
| 6.27
| 0
| 0
| 0
| 1.022152
| 0.986188
| 1.273286
| 1.182645
| 2.599979
| 1.881167
| 2.041943
| 1.590644
| 0.065
|
34
| 135,856,003
| 26,729,454
| 72.9655
|
CC1C(=O)N/C(=N\N=C\C2=CC(=CC=C2)[N+](=O)[O-])/S1
| 278.29
|
C11H10N4O3S
| 125
| 2.2
| 19
| 1
| 6
| 2
| 1
| 6.6342
| 8.9727
| 0.089578
| -0.356796
| 10.0201
| 10.0201
| -0.487187
| -0.275276
| 10.703674
| 0.306277
| 10.4533
| 13.4223
| 0.485431
| 0.053612
| 2.9936
| 5.1742
| 0.513676
| 0.355558
| 1.165
| 3.0878
| -2.424383
| -1.454583
| 154.967504
| 2.341853
| 0.810366
| 0.061954
| 0.38
| 0.34
| 0.1
| 0.03
| 0.14
| 0
| 0
| 0
| 47.48
| 3.62
| 17.25
| 11.52
| 20.13
| 0
| 0
| 0
| 0.662089
| 0.89547
| 3.491883
| 2.594082
| 8.97279
| 4.346881
| 2.569614
| 1.675691
| 0.065
|
35
| 135,855,998
| 26,724,206
| 123.011
|
C1=CC(=C(C=C1O)O)/C(=N/N)/CC2=CSC=N2
| 249.29
|
C11H11N3O2S
| 120
| 1.5
| 17
| 3
| 6
| 3
| 1
| 8.1044
| 9.8937
| 0.334262
| 0.1442
| 4.7859
| 5.0953
| -0.05059
| 0.247696
| 2.346351
| 0.028078
| 8.2508
| 10.7805
| -0.400058
| 0.013591
| 2.411
| 4.8003
| 0.194746
| -0.310186
| 2.1531
| 4.5989
| -0.266451
| -0.235211
| 218.535144
| 0.771787
| 0.161393
| 1.308784
| 0.39
| 0.39
| 0.07
| 0.04
| 0.11
| 0
| 0
| 0
| 53
| 4.45
| 12.84
| 12.86
| 16.86
| 0
| 0
| 0
| 1.693391
| 1.941731
| 3.422148
| 2.245797
| 3.832056
| 2.344148
| 1.119781
| 1.043793
| 0.034
|
36
| 135,853,357
| 51,090,749
| 95.409
|
CC1=CSC2=NC(=C(C(=O)N12)C(=O)NCC3CCCO3)O
| 309.34
|
C13H15N3O4S
| 117
| 1.4
| 21
| 2
| 6
| 3
| 1
| 8.7433
| 8.7433
| 0.319483
| 0.291208
| 8.2741
| 9.0398
| -0.481525
| -0.563894
| 0.01319
| 0.000168
| 10.1823
| 11.906
| 0.219033
| -0.011174
| 5.1183
| 7.4217
| -0.299527
| -0.033708
| 1.0965
| 3.2285
| 1.108642
| 0.148319
| 71.653348
| 0.126507
| 2.434027
| 1.914166
| 0.36
| 0.42
| 0.11
| 0.03
| 0.08
| 0
| 0
| 0
| 50.48
| 4.89
| 20.69
| 10.36
| 13.58
| 0
| 0
| 0
| 1.056707
| 0.967201
| 1.989391
| 1.604215
| 9.286183
| 3.687781
| 4.667852
| 2.298807
| 0.061
|
37
| 135,853,336
| 51,089,284
| 83.0997
|
C1COCCN1CCNC(=O)C2=C(N=C3N(C2=O)C=CS3)O
| 324.36
|
C13H16N4O4S
| 120
| 0.3
| 22
| 2
| 7
| 4
| 1
| 11.4283
| 11.4385
| 0.177491
| -0.010619
| 8.9707
| 9.7364
| -0.33244
| -0.399946
| 0.013198
| 0.000227
| 11.8888
| 13.1473
| 0.092922
| -0.195289
| 3.7167
| 6.0148
| -0.238733
| 0.040054
| 1.4357
| 3.5669
| -1.748586
| -0.518387
| 37.992048
| 0.066907
| 0.010731
| 0.007899
| 0.34
| 0.42
| 0.11
| 0.03
| 0.11
| 0
| 0
| 0
| 48.14
| 4.97
| 19.73
| 9.88
| 17.27
| 0
| 0
| 0
| 1.273959
| 1.174818
| 3.198752
| 2.185825
| 8.280839
| 3.685918
| 2.588772
| 1.686282
| 0.056
|
38
| 135,853,302
| 51,085,700
| 109.665
|
C1CCC(C1)NC(=O)C2=C(N=C3N(C2=O)C=CS3)O
| 279.32
|
C12H13N3O3S
| 107
| 1.3
| 19
| 2
| 5
| 2
| 1
| 9.8773
| 9.8773
| 0.298222
| 0.072689
| 6.2662
| 7.0319
| -0.22327
| -0.31656
| 0.01319
| 0.00035
| 8.4317
| 10.1054
| 0.135751
| 0.309195
| 3.6615
| 6.3478
| -0.015208
| 0.352785
| 2.301
| 4.1013
| -0.749431
| -0.264433
| 65.517002
| 0.044042
| 0.003759
| 0.023191
| 0.38
| 0.41
| 0.09
| 0.03
| 0.09
| 0
| 0
| 0
| 51.6
| 4.69
| 17.18
| 11.48
| 15.04
| 0
| 0
| 0
| 1.576282
| 1.404642
| 2.302799
| 1.591953
| 3.664363
| 2.46395
| 1.591265
| 1.547753
| 0.06
|
39
| 135,853,274
| 51,089,524
| 44.7949
|
CC1CC(CN(C1)CCCNC(=O)C2=C(N=C3C(=CC=CN3C2=O)C)O)C
| 372.5
|
C20H28N4O3
| 85.2
| 3.1
| 27
| 2
| 5
| 5
| 1
| 16.6431
| 16.6431
| -0.008345
| -0.224486
| 4.2156
| 5.4156
| -0.560492
| -0.327486
| 0.195432
| 0.000098
| 12.0349
| 14.0906
| 0.17321
| 0.446095
| 5.8754
| 7.4087
| 0.302762
| 0.199575
| 3.4591
| 5.2326
| 0.356887
| 0.10175
| 31.249
| 0.038199
| 0.107664
| 0.143147
| 0.36
| 0.51
| 0.05
| 0
| 0.07
| 0
| 0
| 0
| 64.49
| 7.58
| 12.89
| 0
| 15.04
| 0
| 0
| 0
| 3.947979
| 3.073177
| 2.048354
| 1.901899
| 3.4792
| 2.692849
| 1.698534
| 1.415874
| 0.049
|
40
| 135,845,997
| 26,666,704
| 109.168
|
CC1=C(OC(=N1)C)/C(=C\C2=NC3=C(C=C(C=C3)[N+](=O)[O-])OC2=O)/O
| 329.26
|
C15H11N3O6
| 131
| 1.9
| 24
| 1
| 8
| 2
| 1
| 6.5113
| 9.8906
| -0.112857
| -0.382958
| 7.5155
| 8.7119
| 0.266886
| 0.243647
| 138.906833
| 1.235626
| 7.5679
| 10.6149
| -0.241966
| -0.46253
| 4.7987
| 6.8252
| 0.082866
| 0.268486
| 4.3351
| 6.0619
| -0.963547
| -0.581833
| 113.689984
| 0.846903
| 0.574115
| 0.012617
| 0.43
| 0.31
| 0.17
| 0
| 0.09
| 0
| 0
| 0
| 54.72
| 3.37
| 29.15
| 0
| 12.76
| 0
| 0
| 0
| 0.866383
| 1.135298
| 1.577073
| 1.555251
| 1.745727
| 1.751085
| 1.106941
| 1.125918
| 0.048
|
41
| 135,845,987
| 26,660,913
| 147.317
|
CC(=O)NC1=C(N=C(S1)N/N=C\C2=CC=C(C=C2)O)C3=CC=CS3
| 358.4
|
C16H14N4O2S2
| 143
| 3.4
| 24
| 3
| 7
| 5
| 1
| 7.0834
| 7.2974
| -0.070702
| 0.0284
| 12.5835
| 12.5835
| 0.114455
| 0.268933
| 0.000006
| 0
| 11.7024
| 13.8931
| 0.065879
| 0.130764
| 6.9136
| 8.9136
| -0.930758
| -0.46698
| 2.4349
| 4.3407
| -0.21025
| -0.047959
| 69.723704
| 0.040203
| 0.078547
| 0.012436
| 0.42
| 0.37
| 0.05
| 0.05
| 0.11
| 0
| 0
| 0
| 53.62
| 3.94
| 8.93
| 17.89
| 15.63
| 0
| 0
| 0
| 0.562912
| 0.579918
| 1.692664
| 1.558641
| 4.806111
| 3.200659
| 2.839377
| 2.053494
| 0.054
|
42
| 135,843,452
| 56,315,736
| 102.629
|
CCCC1=CC(=O)NC(=N1)SCC(=O)N(CC)C2=C(N(C(=O)NC2=O)CC3=CC=CC=C3)N
| 470.5
|
C22H26N6O4S
| 163
| 1.4
| 33
| 3
| 7
| 9
| 1
| 14.0287
| 14.0287
| 0.176515
| 0.203837
| 14.256
| 15.456
| -0.002868
| -0.030353
| 0.195432
| 0.001004
| 9.5801
| 11.5556
| 0.385103
| 0.193351
| 5.6086
| 7.4665
| 0.209233
| 0.278443
| 7.1524
| 8.6352
| 0.891268
| 0.537827
| 29.618557
| 0.158205
| 0.284249
| 0.119068
| 0.37
| 0.44
| 0.07
| 0.02
| 0.1
| 0
| 0
| 0
| 56.16
| 5.57
| 13.6
| 6.81
| 17.86
| 0
| 0
| 0
| 0.984056
| 0.907654
| 1.708109
| 1.54766
| 1.339425
| 1.338197
| 0.784156
| 0.864659
| 0.052
|
43
| 135,831,727
| 51,090,774
| 58.4568
|
CC1=C(N2C(=NN=C2SCC(=O)NC3CCCC3)NC1=O)C
| 321.4
|
C14H19N5O2S
| 114
| 1.1
| 22
| 2
| 5
| 4
| 1
| 10.8331
| 10.8331
| -0.047408
| 0.023209
| 9.2495
| 10.0152
| 0.21833
| 0.376538
| 0.01319
| 0.000003
| 8.2039
| 10.0135
| 0.036264
| 0.122567
| 5.1666
| 7.1722
| -0.267058
| -0.206759
| 3.4953
| 5.3043
| -0.187949
| -0.021335
| 43.105328
| 0.061909
| 0.029305
| 0.048127
| 0.34
| 0.46
| 0.05
| 0.02
| 0.12
| 0
| 0
| 0
| 52.32
| 5.96
| 9.96
| 9.98
| 21.79
| 0
| 0
| 0
| 1.171209
| 1.081666
| 1.587872
| 1.396155
| 2.347123
| 1.887808
| 1.478156
| 1.352148
| 0.063
|
44
| 135,831,527
| 51,085,420
| 47.3245
|
C1=CC(=CC(=C1)Cl)NC(=O)CSC2=NC3=C(C=NN3)C(=O)N2
| 335.77
|
C13H10ClN5O2S
| 125
| 1.8
| 22
| 3
| 5
| 4
| 1
| 10.5634
| 12.4635
| 0.248069
| 0.000913
| 9.7364
| 10.9364
| 0.134599
| -0.121193
| 8.431033
| 0.166201
| 6.7231
| 7.6109
| -0.004379
| -0.359313
| 5.6755
| 7.4257
| -0.360671
| -0.043559
| 3.0322
| 5.3159
| -0.158251
| -0.163665
| 12.591682
| 0.014006
| 0.12214
| 0.070545
| 0.41
| 0.31
| 0.06
| 0.03
| 0.16
| 0
| 0.03
| 0
| 46.5
| 3
| 9.53
| 9.55
| 20.86
| 0
| 10.56
| 0
| 1.084939
| 1.139635
| 1.184583
| 1.02494
| 2.217235
| 1.431724
| 1.871743
| 1.396885
| 0.042
|
45
| 135,831,484
| 51,089,490
| 62.6294
|
COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC3=C(C=NN3)C(=O)N2
| 359.4
|
C15H13N5O4S
| 151
| 1
| 25
| 3
| 7
| 6
| 1
| 14.2078
| 15.0829
| 0.098966
| -0.087001
| 9.7364
| 12.1165
| -0.331164
| 0.006335
| 17.40518
| 0.022719
| 9.9289
| 11.0177
| -0.299598
| -0.557065
| 6.2003
| 8.1056
| 0.042725
| 0.00651
| 3.1849
| 5.481
| 0.17354
| 0.160555
| 22.688436
| 0.069674
| 0.129139
| 0.205872
| 0.39
| 0.34
| 0.11
| 0.03
| 0.13
| 0
| 0
| 0
| 50.13
| 3.65
| 17.81
| 8.92
| 19.49
| 0
| 0
| 0
| 1.459246
| 1.244823
| 1.601358
| 1.35927
| 3.117492
| 2.010162
| 1.94678
| 1.478854
| 0.045
|
46
| 135,831,471
| 51,087,710
| 157.029
|
COC1=C(C=C(C=C1)NC(=O)CSC2=NC3=C(C=NN3)C(=O)N2)OC
| 361.4
|
C15H15N5O4S
| 143
| 1.1
| 25
| 3
| 7
| 6
| 1
| 11.8731
| 12.7482
| 0.30883
| 0.076069
| 10.9219
| 12.1219
| -0.151288
| 0.078807
| 0.702436
| 0.003295
| 8.1868
| 9.3233
| -0.021012
| 0.174064
| 5.7426
| 7.5001
| -0.095299
| 0.069578
| 4.0855
| 5.8352
| 0.576332
| 0.375325
| 12.213967
| 0.00447
| 0.035678
| 0.075809
| 0.38
| 0.38
| 0.1
| 0.02
| 0.12
| 0
| 0
| 0
| 49.86
| 4.18
| 17.71
| 8.87
| 19.38
| 0
| 0
| 0
| 1.087091
| 1.051667
| 1.425626
| 1.24309
| 2.003867
| 1.597769
| 1.405605
| 1.28532
| 0.047
|
47
| 135,831,458
| 51,087,715
| 85.9334
|
C1=CC(=CC=C1NC(=O)CSC2=NC3=C(C=NN3)C(=O)N2)F
| 319.32
|
C13H10FN5O2S
| 125
| 1.3
| 22
| 3
| 6
| 4
| 1
| 10.5634
| 12.4818
| 0.248069
| -0.000389
| 9.7364
| 10.9364
| 0.134599
| -0.1591
| 8.785861
| 0.188158
| 6.7928
| 7.8345
| -0.01575
| -0.383418
| 5.8514
| 7.7296
| -0.493356
| -0.167807
| 3.0065
| 5.4814
| -0.276721
| -0.17663
| 23.44684
| 0.025932
| 0.147892
| 0.076211
| 0.41
| 0.31
| 0.06
| 0.03
| 0.16
| 0
| 0
| 0.03
| 48.9
| 3.16
| 10.02
| 10.04
| 21.93
| 0
| 0
| 5.95
| 1.084939
| 1.141308
| 1.160885
| 1.013571
| 2.259371
| 1.429288
| 1.94625
| 1.410151
| 0.043
|
48
| 135,829,861
| 49,679,361
| 174.885
|
C1=CC2=C(C=CC(=C2N=NC3=CC=C(C=C3)C(=O)O)O)N=C1
| 293.28
|
C16H11N3O3
| 95.1
| 3.1
| 22
| 2
| 6
| 3
| 1
| 6.4686
| 6.4686
| 0.643863
| 0.698222
| 11.2534
| 11.8613
| 0.31901
| 0.36589
| 0.003303
| 0.000005
| 10.1926
| 12.9043
| 0.323032
| 0.32477
| 4.9932
| 7.6809
| 0.171935
| -0.007312
| 0.698
| 1.1042
| -0.315743
| -0.25367
| 8.764451
| 1.172396
| 0.104192
| 0.209574
| 0.48
| 0.33
| 0.09
| 0
| 0.09
| 0
| 0
| 0
| 65.53
| 3.78
| 16.37
| 0
| 14.33
| 0
| 0
| 0
| 0.574813
| 0.545353
| 2.041296
| 1.680051
| 14.602579
| 11.68656
| 7.153582
| 6.956077
| 0.05
|
49
| 135,829,859
| 49,679,243
| 127.196
|
CC(C(=O)N/N=C/C1=C(C=CC2=CC=CC=C21)O)NC3=CC=C(C=C3)OC
| 363.4
|
C21H21N3O3
| 83
| 4.2
| 27
| 3
| 5
| 6
| 1
| 9.0497
| 9.0497
| 0.279679
| 0.564488
| 16.3599
| 16.3599
| 0.28914
| 0.289744
| 0
| 0.000009
| 13.0585
| 15.0254
| 0.100056
| -0.196529
| 7.5245
| 8.9152
| 0.316693
| 0.059028
| 3.7661
| 5.4126
| -0.03728
| -0.198888
| 20.284063
| 0.270269
| 0.290395
| 0.108408
| 0.44
| 0.44
| 0.06
| 0
| 0.06
| 0
| 0
| 0
| 69.41
| 5.82
| 13.21
| 0
| 11.56
| 0
| 0
| 0
| 0.553164
| 0.553164
| 1.735464
| 1.685369
| 3.46738
| 2.776004
| 1.997955
| 1.64712
| 0.074
|
50
| 135,829,855
| 49,678,827
| 135.886
|
CCOC1=CC=C(C=C1)N=NC2=C3C=CC=NC3=C(C=C2)O
| 293.32
|
C17H15N3O2
| 67.1
| 4.2
| 22
| 1
| 5
| 4
| 1
| 6.4686
| 6.4686
| 0.597077
| 0.663828
| 13.1942
| 14.3942
| 0.395862
| 0.376368
| 0.195432
| 0.000957
| 12.0467
| 14.0745
| 0.40288
| 0.192207
| 5.0057
| 7.0763
| 0.235599
| 0.187819
| 1.7668
| 2.5988
| -0.700835
| -1.314565
| 12.203638
| 0.312371
| 0.274491
| 0.182285
| 0.46
| 0.41
| 0.05
| 0
| 0.08
| 0
| 0
| 0
| 69.61
| 5.15
| 10.91
| 0
| 14.33
| 0
| 0
| 0
| 0.490261
| 0.449389
| 2.406596
| 1.988963
| 6.818372
| 5.415769
| 2.833201
| 2.722911
| 0.051
|
51
| 135,829,854
| 49,678,797
| 133.897
|
CCN(CC)S(=O)(=O)C1=C(C=CC(=C1)OC)N=NC2=C3C=CC=NC3=C(C=C2)O
| 414.5
|
C20H22N4O4S
| 113
| 3.5
| 29
| 1
| 8
| 7
| 1
| 11.4088
| 11.4088
| -0.43067
| -0.223992
| 11.8457
| 13.0457
| -0.029848
| -0.108189
| 0.195432
| 0.002081
| 10.7033
| 13.0164
| 0.00695
| -0.290503
| 6.5086
| 8.3604
| -0.858135
| -0.333083
| 4.9356
| 6.9341
| 0.521332
| 0.290577
| 73.27997
| 0.192611
| 0.780737
| 0.0767
| 0.39
| 0.43
| 0.08
| 0.02
| 0.08
| 0
| 0
| 0
| 57.96
| 5.35
| 15.44
| 7.73
| 13.52
| 0
| 0
| 0
| 0.963117
| 0.874526
| 1.644486
| 1.556911
| 2.168591
| 1.877158
| 1.318705
| 1.205694
| 0.056
|
52
| 135,829,849
| 49,673,210
| 189.224
|
CCOC1=CC=C(C=C1)NC(=O)/C(=C(\C)/O)/C=NC2=CC=CC=C2
| 324.4
|
C19H20N2O3
| 70.9
| 3.8
| 24
| 2
| 4
| 6
| 1
| 15.3302
| 15.3302
| -0.063507
| -0.037934
| 7.2036
| 7.2036
| -0.223659
| -0.149767
| 0
| 0
| 12.6857
| 14.2391
| -0.324084
| -0.30544
| 7.6102
| 8.9715
| -0.653389
| -0.602524
| 2.7585
| 4.488
| 0.219574
| 0.105079
| 13.375666
| 0.014993
| 0.059015
| 0.040756
| 0.43
| 0.45
| 0.07
| 0
| 0.05
| 0
| 0
| 0
| 70.35
| 6.21
| 14.8
| 0
| 8.64
| 0
| 0
| 0
| 2.12813
| 2.12813
| 1.666934
| 1.587148
| 4.598767
| 3.172705
| 2.758818
| 1.998997
| 0.059
|
53
| 135,825,094
| 26,659,336
| 110.625
|
COC(=O)C/C=N/N=C\1/NC(=O)/C(=C/C(=O)OC)/S1
| 285.28
|
C10H11N3O5S
| 132
| 0.5
| 19
| 1
| 8
| 6
| 1
| 8.3257
| 9.4284
| -0.770181
| -0.793102
| 11.0371
| 12.2371
| -0.613086
| -0.630738
| 1.226216
| 0.005888
| 11.6708
| 13.1867
| -0.360239
| -0.197503
| 5.6009
| 7.4788
| -0.460833
| -0.020021
| 1.6255
| 3.5416
| -0.4708
| -0.207574
| 29.752425
| 0.003577
| 0.009597
| 0.006389
| 0.33
| 0.37
| 0.17
| 0.03
| 0.1
| 0
| 0
| 0
| 42.1
| 3.89
| 28.04
| 11.24
| 14.73
| 0
| 0
| 0
| 0.754338
| 0.770477
| 2.083737
| 1.763211
| 7.179822
| 3.723374
| 3.445647
| 2.111701
| 0.082
|
54
| 135,825,093
| 26,658,783
| 166.868
|
CCOC1=C(C=CC(=C1)/C=N\NC2=NC(=C(S2)NC(=O)C)C3=CC=C(C=C3)C)O
| 410.5
|
C21H22N4O3S
| 124
| 4.4
| 29
| 3
| 7
| 7
| 1
| 16.8859
| 16.8859
| 0.085001
| -0.000425
| 9.623
| 11.9205
| 0.105757
| 0.021858
| 9.625909
| 0.058227
| 13.1863
| 15.5571
| -0.004718
| 0.086889
| 7.4717
| 9.5477
| 1.094927
| 0.563269
| 3.4022
| 5.2265
| -0.578542
| -0.502618
| 80.618934
| 0.802356
| 0.111462
| 0.517832
| 0.41
| 0.43
| 0.06
| 0.02
| 0.08
| 0
| 0
| 0
| 61.45
| 5.4
| 11.69
| 7.81
| 13.65
| 0
| 0
| 0
| 1.754744
| 1.416543
| 1.764833
| 1.629408
| 3.875816
| 2.976581
| 2.196138
| 1.826787
| 0.054
|
55
| 135,825,091
| 26,658,657
| 165.028
|
CC(=O)NC1=C(N=C(S1)N/N=C\C2=CC(=C(C=C2)O)OC)C3=CC=CS3
| 388.5
|
C17H16N4O3S2
| 152
| 3.4
| 26
| 3
| 8
| 6
| 1
| 13.6918
| 13.6918
| -0.132705
| -0.036031
| 9.623
| 11.9205
| 0.26992
| 0.023202
| 9.625909
| 0.122576
| 11.7243
| 13.8705
| -0.045855
| -0.056083
| 6.8866
| 8.8685
| -0.998319
| -0.544202
| 4.7833
| 6.5637
| -0.803808
| -0.567351
| 57.35074
| 0.05111
| 0.067144
| 0.005995
| 0.4
| 0.38
| 0.07
| 0.05
| 0.1
| 0
| 0
| 0
| 52.56
| 4.15
| 12.36
| 16.51
| 14.42
| 0
| 0
| 0
| 1.42282
| 1.148593
| 1.70248
| 1.564019
| 2.45109
| 2.113214
| 1.439717
| 1.351143
| 0.052
|
56
| 135,819,602
| 57,256,422
| 136.856
|
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)CC3=NC4=CC=CC=C4C(=O)N3
| 412.5
|
C21H24N4O3S
| 90.5
| 2.1
| 29
| 1
| 6
| 4
| 1
| 8.2721
| 8.2721
| 0.531031
| 0.523916
| 13.8753
| 15.0753
| 0.254482
| 0.159914
| 0.195432
| 0.001838
| 14.305
| 15.7034
| -0.094059
| -0.063939
| 4.9476
| 6.5582
| -0.527408
| -0.24784
| 3.6511
| 5.7241
| 0.16237
| 0.082613
| 21.799013
| 0.006211
| 0.079498
| 0.057737
| 0.4
| 0.45
| 0.06
| 0.02
| 0.08
| 0
| 0
| 0
| 61.15
| 5.86
| 11.64
| 7.77
| 13.58
| 0
| 0
| 0
| 0.596174
| 0.548719
| 2.891301
| 2.394468
| 3.917997
| 2.743383
| 1.355098
| 1.145717
| 0.054
|
57
| 135,819,581
| 56,322,209
| 46.7095
|
C1=CC(=CC(=C1)Cl)CSCC(=O)OCC2=NC3=C(C(=O)N2)SC=C3
| 380.9
|
C16H13ClN2O3S2
| 121
| 3.4
| 24
| 1
| 6
| 7
| 1
| 12.7498
| 13.7748
| 0.212409
| -0.024095
| 11.9815
| 13.1815
| -0.018494
| -0.175817
| 1.011192
| 0.023895
| 7.4713
| 8.782
| -0.043508
| 0.114027
| 5.9867
| 7.6928
| 0.312049
| -0.1347
| 3.0018
| 5.1089
| -0.197661
| -0.127622
| 22.201681
| 0.11897
| 0.029356
| 0.306839
| 0.43
| 0.35
| 0.08
| 0.05
| 0.05
| 0
| 0.03
| 0
| 50.46
| 3.44
| 12.6
| 16.84
| 7.36
| 0
| 9.31
| 0
| 1.064124
| 1.04501
| 1.247983
| 1.141587
| 2.48894
| 1.718961
| 1.99437
| 1.505764
| 0.047
|
58
| 135,816,301
| 49,679,530
| 105.235
|
CCCOC1=C(C=C(C=C1)C2=C(C(=O)NC(=N2)SCC3=CC=CC=C3)C#N)OC
| 407.5
|
C22H21N3O3S
| 109
| 4.1
| 29
| 1
| 6
| 8
| 1
| 17.9338
| 17.9338
| -0.095966
| -0.148347
| 7.3524
| 8.5478
| 0.084609
| 0.199896
| 0.19098
| 0.000214
| 14.5159
| 16.6676
| 0.120192
| 0.019038
| 4.4782
| 6.0999
| -0.570616
| -0.501954
| 4.292
| 5.8532
| -0.324803
| -0.204934
| 29.677107
| 0.118765
| 0.098952
| 0.015752
| 0.44
| 0.42
| 0.06
| 0.02
| 0.06
| 0
| 0
| 0
| 64.85
| 5.19
| 11.78
| 7.87
| 10.31
| 0
| 0
| 0
| 2.439176
| 2.09806
| 3.241459
| 2.732438
| 3.382083
| 2.847605
| 1.043383
| 1.042148
| 0.048
|
59
| 135,816,285
| 49,670,704
| 141.092
|
COC(=O)C1=CC=CC(=C1)CSC2=NC(=C(C(=O)N2)C#N)C3=CC=CC=C3
| 377.4
|
C20H15N3O3S
| 117
| 3.1
| 27
| 1
| 6
| 6
| 1
| 14.0225
| 14.0269
| 0.149318
| 0.166155
| 7.5076
| 8.7071
| -0.155143
| -0.169314
| 0.194952
| 0.000878
| 9.4137
| 11.342
| -0.005991
| -0.167614
| 6.5021
| 8.3263
| -0.601859
| -0.406019
| 4.678
| 6.268
| 0.333705
| 0.24168
| 31.281556
| 0.092341
| 0.141828
| 0.035935
| 0.48
| 0.36
| 0.07
| 0.02
| 0.07
| 0
| 0
| 0
| 63.65
| 4.01
| 12.72
| 8.49
| 11.13
| 0
| 0
| 0
| 1.867774
| 1.610973
| 1.447794
| 1.36219
| 2.012334
| 1.809509
| 1.389932
| 1.328382
| 0.042
|
60
| 135,815,847
| 57,267,131
| 96.2957
|
CN(CC1=NC2=CC=CC=C2C(=O)N1)CC(=O)NC3=CC4=C(C=C3)OCCO4
| 380.4
|
C20H20N4O4
| 92.3
| 1.4
| 28
| 2
| 6
| 5
| 1
| 10.3692
| 11.4037
| 0.593779
| 0.435939
| 14.2565
| 14.2565
| 0.144017
| 0.146487
| 0.080222
| 0.001549
| 12.9299
| 14.7554
| 0.116563
| 0.127034
| 6.6863
| 8.6045
| -0.018524
| -0.174704
| 2.1417
| 3.6491
| -0.298531
| -0.322346
| 27.861755
| 0.142613
| 0.046716
| 0.103329
| 0.42
| 0.42
| 0.08
| 0
| 0.08
| 0
| 0
| 0
| 63.15
| 5.3
| 16.82
| 0
| 14.73
| 0
| 0
| 0
| 0.727331
| 0.799895
| 1.93379
| 1.714847
| 6.037213
| 4.043572
| 3.121959
| 2.357979
| 0.062
|
61
| 135,810,472
| 49,673,275
| 189.54
|
CC\1=NN(C(=O)/C1=C/C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=CC=C3)Br
| 417.3
|
C19H17BrN2O4
| 71.4
| 3.7
| 26
| 1
| 5
| 4
| 1
| 9.1314
| 9.1314
| 0.393255
| 0.446034
| 11.238
| 13.083
| 0.321967
| 0.234861
| 2.581588
| 0.017471
| 11.42
| 14.0428
| 0.317745
| 0.460699
| 6.4432
| 8.2393
| 0.732492
| 0.416918
| 3.1287
| 5.2318
| 0.554441
| 0.029247
| 98.154728
| 0.374072
| 0.934763
| 1.015331
| 0.44
| 0.4
| 0.09
| 0
| 0.05
| 0.02
| 0
| 0
| 54.69
| 4.11
| 15.34
| 0
| 6.71
| 19.15
| 0
| 0
| 0.812547
| 0.697959
| 1.772411
| 1.704368
| 3.650078
| 2.684124
| 2.059386
| 1.57485
| 0.049
|
62
| 135,802,886
| 56,318,566
| 53.1694
|
COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)NC(=O)CCC3=NC4=CC=CC=C4C(=O)N3
| 470.5
|
C23H26N4O5S
| 126
| 1.4
| 33
| 2
| 7
| 7
| 1
| 16.8905
| 16.8905
| -0.100426
| -0.022577
| 10.9603
| 12.1603
| -0.16845
| -0.244702
| 0.195432
| 0.001628
| 12.1949
| 13.5551
| 0.352157
| 0.174216
| 6.296
| 7.8068
| 0.489832
| 0.210121
| 3.7893
| 5.5544
| 0.283116
| 0.384752
| 13.157038
| 0.096654
| 0.039906
| 0.077763
| 0.39
| 0.44
| 0.08
| 0.02
| 0.07
| 0
| 0
| 0
| 58.71
| 5.57
| 17
| 6.81
| 11.91
| 0
| 0
| 0
| 1.541062
| 1.388987
| 1.936928
| 1.73632
| 3.218246
| 2.440426
| 1.661521
| 1.405516
| 0.062
|
63
| 135,799,467
| 57,260,684
| 202.558
|
CCCCN(CC1=NC2=CC=CC=C2C(=O)N1)CC(=O)NC3=CC(=CC=C3)S(=O)(=O)N4CCCC4
| 497.6
|
C25H31N5O4S
| 120
| 2.6
| 35
| 2
| 7
| 10
| 1
| 10.3875
| 10.3875
| 0.118961
| 0.265737
| 15.7896
| 16.9896
| 0.389867
| 0.21722
| 0.195432
| 0.003872
| 10.0793
| 11.797
| -0.304888
| -0.203858
| 8.1594
| 9.967
| 0.295705
| 0.347793
| 6.1757
| 7.2295
| -0.189709
| -0.211808
| 10.705715
| 0.035924
| 0.010988
| 0.017714
| 0.38
| 0.47
| 0.06
| 0.02
| 0.08
| 0
| 0
| 0
| 60.34
| 6.28
| 12.86
| 6.44
| 14.07
| 0
| 0
| 0
| 0.65787
| 0.611403
| 1.235299
| 1.183606
| 1.63209
| 1.631786
| 1.321211
| 1.378657
| 0.057
|
64
| 135,794,451
| 57,266,352
| 76.6687
|
CCCC1=CC(=O)NC(=N1)SCC(=O)NC2=C(C=CS2)C#N
| 334.4
|
C14H14N4O2S2
| 148
| 2.6
| 22
| 2
| 6
| 6
| 1
| 11.1776
| 11.1776
| -0.023943
| 0.133762
| 9.9857
| 11.9817
| -0.039235
| -0.078497
| 4.138775
| 0.021825
| 6.4197
| 7.3091
| -0.308138
| -0.535954
| 6.6145
| 8.3211
| -0.556272
| -0.379661
| 4.2348
| 6.1063
| 0.154439
| -0.060708
| 8.069328
| 0.012338
| 0.09179
| 0.092665
| 0.39
| 0.39
| 0.06
| 0.06
| 0.11
| 0
| 0
| 0
| 50.28
| 4.22
| 9.57
| 19.17
| 16.75
| 0
| 0
| 0
| 1.119361
| 0.932889
| 0.97055
| 0.878381
| 1.515939
| 1.196977
| 1.561939
| 1.362707
| 0.052
|
65
| 135,781,247
| 56,323,727
| 47.111
|
C1COCCN1S(=O)(=O)C2=CC=CC(=C2)NC(=O)CCC3=NC4=CC=CC=C4C(=O)N3
| 442.5
|
C21H22N4O5S
| 126
| 0.2
| 31
| 2
| 7
| 6
| 1
| 16.8897
| 16.8905
| -0.125246
| 0.000428
| 9.7576
| 10.9576
| 0.086589
| 0.247485
| 0.195432
| 0.000148
| 15.7894
| 17.3504
| -0.071484
| -0.286023
| 5.8043
| 7.2354
| 0.413858
| 0.258436
| 2.9066
| 5.1601
| -0.385418
| -0.281668
| 25.343168
| 0.087497
| 0.138225
| 0.096243
| 0.4
| 0.42
| 0.09
| 0.02
| 0.08
| 0
| 0
| 0
| 57
| 5.01
| 18.08
| 7.25
| 12.66
| 0
| 0
| 0
| 1.730928
| 1.541442
| 2.720294
| 2.397988
| 5.432258
| 3.362415
| 1.996938
| 1.402182
| 0.057
|
66
| 135,781,207
| 57,262,423
| 115.319
|
CC(=O)NCC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CCCC3=NC4=CC=CC=C4C(=O)N3
| 461.5
|
C24H23N5O3S
| 141
| 1.9
| 33
| 3
| 6
| 8
| 1
| 9.8329
| 10.3016
| 0.212279
| 0.127726
| 17.9119
| 19.1119
| 0.084424
| 0.075731
| 0.299214
| 0.001723
| 17.9051
| 19.3369
| -0.061377
| -0.094412
| 5.5579
| 7.0649
| -0.162716
| 0.102398
| 3.4912
| 5.5177
| 0.160093
| 0.297647
| 19.119848
| 0.00836
| 0.0383
| 0.016627
| 0.43
| 0.41
| 0.05
| 0.02
| 0.09
| 0
| 0
| 0
| 62.46
| 5.02
| 10.4
| 6.95
| 15.17
| 0
| 0
| 0
| 0.548959
| 0.539015
| 3.221559
| 2.737038
| 5.128638
| 3.504522
| 1.591974
| 1.280407
| 0.055
|
67
| 135,779,769
| 26,671,403
| 60.4187
|
COC1=CC(=CC(=C1O)/C=N\NC(=O)C2COC3=CC=CC=C3O2)[N+](=O)[O-]
| 373.3
|
C17H15N3O7
| 135
| 2.1
| 27
| 2
| 8
| 4
| 1
| 7.814
| 7.814
| -0.30248
| -0.205594
| 11.8368
| 11.8449
| 0.287552
| 0.20104
| 0
| 0
| 11.7668
| 13.6229
| -0.087268
| -0.29157
| 3.2742
| 6.4897
| -0.206454
| -0.345201
| 4.7523
| 6.3866
| 0.00079
| 0.001568
| 95.14004
| 1.330628
| 0.121081
| 0.840093
| 0.4
| 0.36
| 0.17
| 0
| 0.07
| 0
| 0
| 0
| 54.69
| 4.05
| 30
| 0
| 11.26
| 0
| 0
| 0
| 0.660145
| 0.659693
| 3.593794
| 2.099157
| 2.476022
| 2.133044
| 0.688972
| 1.016143
| 0.071
|
68
| 135,779,765
| 26,670,901
| 81.7979
|
COC1=CC(=CC(=C1O)[N+](=O)[O-])/C=C(/C#N)\C2=NC(=CS2)C3=CC4=CC=CC=C4OC3=O
| 447.4
|
C22H13N3O6S
| 167
| 4.4
| 32
| 1
| 9
| 4
| 1
| 6.8456
| 9.2343
| -0.327345
| -0.139998
| 15.0987
| 15.0987
| -0.200915
| -0.338754
| 12.158452
| 0.018039
| 10.1458
| 11.9411
| 0.400977
| 0.59458
| 6.2196
| 8.7967
| -0.153282
| -0.151341
| 5.1903
| 7.4902
| 1.299814
| 0.593074
| 113.228176
| 0.162853
| 1.003048
| 2.173895
| 0.49
| 0.29
| 0.13
| 0.02
| 0.07
| 0
| 0
| 0
| 59.06
| 2.93
| 21.45
| 7.17
| 9.39
| 0
| 0
| 0
| 0.45339
| 0.611596
| 1.631262
| 1.357452
| 1.954762
| 1.59423
| 1.198312
| 1.174428
| 0.051
|
69
| 135,775,999
| 57,263,950
| 78.5135
|
CCN1C(=C(C(=O)NC1=O)C(=O)COC(=O)CCC2=NC3=CC=CC=C3C(=O)N2)N
| 413.4
|
C19H19N5O6
| 160
| -0.2
| 30
| 3
| 8
| 8
| 1
| 14.2858
| 14.2858
| -0.065791
| 0.136998
| 11.2619
| 13.2117
| 0.174766
| -0.041557
| 3.596243
| 0.050936
| 8.6324
| 10.2736
| 0.383733
| 0.217132
| 6.9069
| 8.788
| 0.09484
| 0.018795
| 3.4495
| 5.0334
| 0.233094
| 0.133625
| 23.911251
| 0.132483
| 0.090609
| 0.099964
| 0.39
| 0.39
| 0.12
| 0
| 0.1
| 0
| 0
| 0
| 55.2
| 4.63
| 23.22
| 0
| 16.94
| 0
| 0
| 0
| 1.268507
| 1.081299
| 1.249823
| 1.169049
| 2.502508
| 2.041086
| 2.00229
| 1.745937
| 0.058
|
70
| 135,775,937
| 57,262,324
| 88.8434
|
CN(CC1=NC2=CC=CC=C2C(=O)N1)C(=O)C(CCSC)NC(=O)C3=C(C=C(C=C3)Cl)Cl
| 493.4
|
C22H22Cl2N4O3S
| 116
| 3.5
| 32
| 2
| 5
| 8
| 1
| 12.9875
| 14.0264
| -0.033285
| -0.0585
| 12.0117
| 13.2117
| -0.039191
| -0.095068
| 1.046538
| 0.006283
| 13.8357
| 16.0918
| -0.146459
| -0.207597
| 5.2701
| 7.0652
| 0.293603
| 0.075842
| 5.1253
| 6.8919
| 0.493816
| 0.28814
| 51.188268
| 0.307295
| 0.287599
| 0.234722
| 0.41
| 0.41
| 0.06
| 0.02
| 0.07
| 0
| 0.04
| 0
| 53.56
| 4.49
| 9.73
| 6.5
| 11.36
| 0
| 14.37
| 0
| 1.081237
| 1.061665
| 2.62532
| 2.277614
| 2.699491
| 2.334886
| 1.028252
| 1.025145
| 0.055
|
71
| 135,775,936
| 56,314,692
| 80.4527
|
COCCN(C1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)N)C(=O)CSC3=NC(=CC(=O)N3)N
| 473.5
|
C20H23N7O5S
| 198
| -0.8
| 33
| 4
| 9
| 9
| 1
| 11.6947
| 12.734
| -0.149404
| -0.037854
| 14.2559
| 15.4559
| 0.233896
| 0.064196
| 1.047575
| 0.007154
| 10.4651
| 12.5684
| 0.459052
| 0.255423
| 6.3717
| 8.039
| -0.174382
| 0.03014
| 3.6184
| 6.1019
| 0.195839
| 0.295288
| 75.850469
| 0.125389
| 0.3911
| 0.080482
| 0.36
| 0.41
| 0.09
| 0.02
| 0.12
| 0
| 0
| 0
| 50.73
| 4.9
| 16.89
| 6.77
| 20.71
| 0
| 0
| 0
| 0.820341
| 0.823892
| 1.642435
| 1.563428
| 2.89219
| 2.059752
| 1.760916
| 1.317458
| 0.057
|
72
| 135,768,630
| 56,322,988
| 164.525
|
CCN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=C(C=C2)OC)NC(=O)CCC3=NC4=CC=CC=C4C(=O)N3
| 506.6
|
C26H26N4O5S
| 126
| 2.5
| 36
| 2
| 7
| 9
| 1
| 16.8941
| 16.8941
| 0.112101
| 0.132039
| 10.9603
| 12.1603
| 0.534953
| 0.212442
| 0.195432
| 0.010099
| 10.0228
| 11.8437
| 0.005417
| -0.014296
| 7.2548
| 9.3441
| 0.159142
| -0.118332
| 6.7312
| 8.4999
| 0.525187
| 0.433727
| 45.27747
| 0.291995
| 0.098221
| 0.322141
| 0.42
| 0.42
| 0.08
| 0.02
| 0.06
| 0
| 0
| 0
| 61.65
| 5.17
| 15.79
| 6.33
| 11.06
| 0
| 0
| 0
| 1.54139
| 1.389283
| 1.38154
| 1.267506
| 1.489006
| 1.393393
| 1.077787
| 1.099319
| 0.057
|
73
| 135,768,629
| 56,317,231
| 110.345
|
CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)NC(=O)CCC3=NC4=CC=CC=C4C(=O)N3
| 454.5
|
C23H26N4O4S
| 116
| 1.8
| 32
| 2
| 6
| 6
| 1
| 16.8905
| 16.8905
| -0.094188
| -0.006473
| 9.7576
| 10.9576
| -0.231088
| -0.275658
| 0.195432
| 0.00124
| 8.709
| 10.636
| 0.247194
| 0.079442
| 6.6804
| 8.4422
| -0.057195
| -0.193726
| 5.3684
| 7.2542
| -0.187635
| -0.255479
| 40.989055
| 0.202976
| 0.199429
| 0.142366
| 0.4
| 0.45
| 0.07
| 0.02
| 0.07
| 0
| 0
| 0
| 60.78
| 5.77
| 14.08
| 7.05
| 12.33
| 0
| 0
| 0
| 1.73101
| 1.541442
| 1.303664
| 1.259861
| 1.622271
| 1.466185
| 1.244393
| 1.163767
| 0.061
|
74
| 135,760,828
| 56,320,029
| 145.396
|
CC(C)(C)N=C1NN=C(CS1)C2=CC=C(C=C2)S(=O)(=O)N3CCCCC3
| 394.6
|
C18H26N4O2S2
| 108
| 3.1
| 26
| 1
| 6
| 4
| 1
| 11.4407
| 11.4407
| 0.29824
| 0.210614
| 12.4493
| 12.4493
| 0.057038
| 0.061843
| 0
| 0
| 13.167
| 14.7679
| 0.343959
| 0.229689
| 4.4632
| 6.2615
| 0.445774
| 0.268516
| 2.9865
| 4.7537
| -0.027887
| -0.077502
| 25.883566
| 0.129992
| 0.081472
| 0.136787
| 0.35
| 0.5
| 0.04
| 0.04
| 0.08
| 0
| 0
| 0
| 54.8
| 6.64
| 8.11
| 16.25
| 14.2
| 0
| 0
| 0
| 0.918983
| 0.918983
| 2.950125
| 2.358524
| 4.40884
| 3.106612
| 1.494458
| 1.317185
| 0.063
|
75
| 135,760,333
| 51,086,198
| 51.3018
|
CC1=C(N=C(NC1=O)SCC(=O)NCC2CCCO2)C
| 297.38
|
C13H19N3O3S
| 105
| 0.7
| 20
| 2
| 5
| 5
| 1
| 8.6069
| 8.6069
| -0.285743
| -0.367909
| 12.7352
| 12.7352
| 0.047683
| 0.08915
| 0
| 0
| 6.1502
| 8.1642
| 0.370258
| 0.243496
| 6.1058
| 7.7618
| 0.06228
| -0.11047
| 3.8394
| 5.5472
| 0.893392
| 0.241742
| 32.442448
| 0.195704
| 0.733335
| 0.571173
| 0.33
| 0.49
| 0.08
| 0.03
| 0.08
| 0
| 0
| 0
| 52.51
| 6.44
| 16.14
| 10.78
| 14.13
| 0
| 0
| 0
| 0.675835
| 0.675835
| 1.007272
| 1.051844
| 1.601865
| 1.47177
| 1.590301
| 1.399228
| 0.085
|
76
| 135,759,036
| 26,666,271
| 113.507
|
C1C(=O)N/C(=N/NC(=O)C2=CC=CC=C2)/S1
| 235.26
|
C10H9N3O2S
| 95.9
| 1.5
| 16
| 2
| 4
| 2
| 1
| 5.9322
| 6.6342
| 0.105848
| -0.383173
| 9.0468
| 10.0201
| -0.697544
| -0.234944
| 0.19548
| 0.005763
| 9.2853
| 11.4027
| -0.662017
| -0.119976
| 2.8541
| 5.1274
| -0.151501
| 0.021032
| 0.9949
| 2.0592
| 0.004463
| -0.415089
| 26.245052
| 0.028025
| 0.026386
| 0.101144
| 0.4
| 0.36
| 0.08
| 0.04
| 0.12
| 0
| 0
| 0
| 51.05
| 3.86
| 13.6
| 13.63
| 17.86
| 0
| 0
| 0
| 0.655724
| 0.662089
| 3.25332
| 2.223876
| 9.332898
| 5.537442
| 2.868731
| 2.489996
| 0.063
|
77
| 135,752,106
| 26,670,694
| 77.1495
|
C1=CNC(=C1)/C=N/NC2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]
| 309.3
|
C11H11N5O4S
| 155
| 1.6
| 21
| 3
| 7
| 4
| 1
| 6.4007
| 8.7401
| 0.039606
| 0.461315
| 9.0468
| 10.2499
| 0.251918
| 0.609383
| 21.690645
| 0.003882
| 9.5396
| 13.234
| -0.204199
| -0.201226
| 3.0774
| 6.1541
| 0.221257
| -0.344083
| 0.0964
| 3.0832
| 0.156054
| -1.678477
| 1,152.578249
| 7.844816
| 49.638822
| 60.939322
| 0.34
| 0.34
| 0.12
| 0.03
| 0.16
| 0
| 0
| 0
| 42.72
| 3.58
| 20.69
| 10.37
| 22.64
| 0
| 0
| 0
| 0.70751
| 0.852701
| 3.09989
| 2.150436
| 98.958506
| 4.292294
| 31.923237
| 1.996011
| 0.047
|
78
| 135,750,243
| 29,216,600
| 79.3853
|
CC1=CC=CC=C1C2=NN3C(=CC=NC3=C2)C4=C(C=CC(=C4)Cl)O
| 335.8
|
C19H14ClN3O
| 50.4
| 4.3
| 24
| 1
| 3
| 2
| 1
| 3.575
| 4.288
| 0.195322
| -0.063927
| 5.917
| 5.925
| -0.082864
| -0.242461
| 0.008602
| 0.001094
| 9.1186
| 10.5666
| 0.119714
| 0.18613
| 6.0123
| 7.8926
| 0.66845
| 0.612716
| 3.4025
| 5.7188
| -0.467027
| -0.253339
| 39.77233
| 0.047268
| 0.038013
| 0.109383
| 0.5
| 0.37
| 0.03
| 0
| 0.08
| 0
| 0.03
| 0
| 67.96
| 4.2
| 4.76
| 0
| 12.51
| 0
| 10.56
| 0
| 0.604191
| 0.723713
| 1.516658
| 1.338798
| 2.679971
| 1.847695
| 1.767024
| 1.380115
| 0.049
|
79
| 135,749,819
| 49,680,846
| 72.7272
|
COC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC=[N+](C=C2)[O-])O
| 287.27
|
C14H13N3O4
| 96.4
| 0.4
| 21
| 2
| 5
| 4
| 1
| 7.5487
| 7.5487
| 0.389187
| 0.530367
| 11.2497
| 14.3997
| 0.226899
| 0.140474
| 63.939901
| 0.351648
| 11.1472
| 13.8329
| 0.211189
| 0.193219
| 4.6676
| 6.3663
| -0.711313
| -0.181916
| 0.9816
| 2.0657
| 0.01683
| -0.335657
| 24.461724
| 0.122111
| 0.305199
| 0.012031
| 0.41
| 0.38
| 0.12
| 0
| 0.09
| 0
| 0
| 0
| 58.53
| 4.56
| 22.28
| 0
| 14.63
| 0
| 0
| 0
| 0.671013
| 0.524226
| 2.388208
| 2.172832
| 11.356153
| 6.696471
| 4.755094
| 3.081909
| 0.042
|
80
| 135,746,087
| 57,259,006
| 99.9807
|
CC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C(=O)N(C)CC3=NC4=CC=CC=C4C(=O)N3
| 401.4
|
C23H19N3O4
| 92
| 2.6
| 30
| 1
| 5
| 5
| 1
| 12.9571
| 12.9571
| 0.225055
| 0.21679
| 14.0999
| 16.3534
| 0.077024
| 0.26236
| 8.571444
| 0.011393
| 9.2844
| 10.8131
| -0.022736
| -0.226467
| 8.3894
| 10.3293
| 0.125062
| -0.046401
| 3.4716
| 5.3508
| 0.470883
| 0.204217
| 31.056265
| 0.183906
| 0.224013
| 0.343229
| 0.47
| 0.39
| 0.08
| 0
| 0.06
| 0
| 0
| 0
| 68.82
| 4.77
| 15.94
| 0
| 10.47
| 0
| 0
| 0
| 0.91895
| 0.792318
| 1.106682
| 1.046838
| 2.674386
| 2.020838
| 2.41658
| 1.930422
| 0.047
|
81
| 135,745,100
| 49,668,801
| 176.972
|
COC1=CC=CC=C1N=NC2=C3C=CC=NC3=C(C=C2)O
| 279.29
|
C16H13N3O2
| 67.1
| 3.8
| 21
| 1
| 5
| 3
| 1
| 8.8092
| 8.8092
| 0.066968
| 0.032865
| 9.7526
| 10.9526
| 0.213451
| 0.139227
| 0.195432
| 0.001549
| 8.8144
| 11.3704
| 0.252012
| 0.066831
| 4.9399
| 6.9447
| 0.24756
| 0.040072
| 1.7709
| 2.7364
| -1.948487
| -1.399869
| 24.477573
| 0.76642
| 0.161538
| 0.051782
| 0.47
| 0.38
| 0.06
| 0
| 0.09
| 0
| 0
| 0
| 68.81
| 4.69
| 11.46
| 0
| 15.05
| 0
| 0
| 0
| 0.903267
| 0.804302
| 1.784328
| 1.637277
| 4.977356
| 4.15524
| 2.789486
| 2.537897
| 0.05
|
82
| 135,735,445
| 49,828,124
| 182.753
|
C1CCC(CC1)(C#N)NC(=O)COC(=O)CCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 418.5
|
C19H22N4O5S
| 146
| 1.1
| 29
| 2
| 7
| 7
| 1
| 13.7399
| 14.9151
| -0.210163
| -0.060063
| 13.566
| 14.1338
| -0.013459
| -0.076999
| 0.323541
| 0.000498
| 7.8976
| 9.3425
| 0.048124
| 0.094442
| 7.438
| 9.0015
| -0.348873
| -0.190545
| 4.4734
| 6.3748
| -0.519433
| -0.432341
| 18.450933
| 0.009901
| 0.028485
| 0.023891
| 0.37
| 0.43
| 0.1
| 0.02
| 0.08
| 0
| 0
| 0
| 54.53
| 5.3
| 19.12
| 7.66
| 13.39
| 0
| 0
| 0
| 1.012819
| 1.055279
| 1.061791
| 1.037883
| 1.765458
| 1.465536
| 1.662717
| 1.412044
| 0.076
|
83
| 135,735,443
| 49,827,929
| 64.6271
|
COC1=CC(=CC=C1)OC2=C(C=C(C=C2)C(F)(F)F)NC(=O)CCC3=NC4=CC=CC=C4C(=O)N3
| 483.4
|
C25H20F3N3O4
| 89
| 3.8
| 35
| 2
| 8
| 7
| 1
| 12.9916
| 14.0311
| 0.354282
| 0.212524
| 14.2612
| 15.4612
| 0.095297
| 0.171871
| 1.048093
| 0.005895
| 8.411
| 10.1297
| -0.493575
| -0.515261
| 8.4034
| 10.2494
| 0.260305
| 0.289536
| 6.2595
| 8.0793
| 0.282336
| 0.185736
| 33.335799
| 0.063933
| 0.093729
| 0.097325
| 0.45
| 0.36
| 0.07
| 0
| 0.05
| 0
| 0
| 0.05
| 62.11
| 4.17
| 13.24
| 0
| 8.69
| 0
| 0
| 11.79
| 0.910975
| 0.907504
| 1.000904
| 0.988321
| 1.343718
| 1.253784
| 1.342503
| 1.2686
| 0.055
|
84
| 135,735,439
| 49,827,428
| 135.412
|
COC1=CC(=CC(=C1O)OC)/C=N\NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3
| 376.4
|
C22H20N2O4
| 80.2
| 4
| 28
| 2
| 5
| 6
| 1
| 15.3314
| 15.3314
| 0.108021
| -0.177877
| 5.2687
| 7.6465
| 0.292687
| 0.228698
| 11.829342
| 0.073699
| 10.514
| 12.4479
| 0.138671
| 0.516016
| 5.5233
| 7.8337
| 0.218564
| 0.19664
| 6.4137
| 8.2113
| -0.624477
| -0.391963
| 64.510216
| 0.085199
| 0.008116
| 0.100205
| 0.46
| 0.42
| 0.08
| 0
| 0.04
| 0
| 0
| 0
| 70.2
| 5.36
| 17
| 0
| 7.44
| 0
| 0
| 0
| 2.909902
| 2.005022
| 1.903572
| 1.589019
| 1.639303
| 1.515948
| 0.861172
| 0.954015
| 0.037
|
85
| 135,735,436
| 49,827,091
| 219.577
|
CC1=CC=C(C=C1)S(=O)(=O)/N=C\2/NC(=O)/C(=C\C3=C(C(=CC(=C3)Br)Br)O)/S2
| 532.2
|
C17H12Br2N2O4S2
| 130
| 5
| 27
| 2
| 6
| 3
| 1
| 13.3476
| 14.5407
| 0.102076
| 0.070211
| 9.3708
| 10.4684
| -0.158308
| -0.121487
| 1.188203
| 0.004641
| 15.233
| 16.9512
| 0.142846
| 0.053403
| 2.6221
| 6.0738
| -0.018793
| 0.101847
| 2.5145
| 4.5293
| 0.150172
| 0.170651
| 142.783295
| 0.687463
| 0.107642
| 0.732479
| 0.44
| 0.31
| 0.1
| 0.05
| 0.05
| 0.05
| 0
| 0
| 38.37
| 2.27
| 12.02
| 12.05
| 5.26
| 30.03
| 0
| 0
| 1.424382
| 1.389009
| 5.809466
| 2.790872
| 6.058063
| 3.742565
| 1.042792
| 1.341002
| 0.051
|
86
| 135,735,435
| 49,826,133
| 99.6306
|
COC1=CC=C(C=C1)/C=C/C(=O)NCC(=O)N=NC2=C(NC3=C2C=C(C=C3)[N+](=O)[O-])O
| 423.4
|
C20H17N5O6
| 162
| 3.3
| 31
| 3
| 7
| 6
| 1
| 14.2075
| 16.5469
| -0.22761
| -0.117896
| 16.2225
| 16.2225
| -0.114544
| -0.47449
| 10.728415
| 0.032199
| 11.2324
| 13.4302
| 0.297311
| 0.354126
| 6.8967
| 8.7437
| 0.001376
| -0.054959
| 2.8818
| 5.6626
| 0.091531
| 0.140457
| 127.423532
| 0.140145
| 0.393105
| 0.343875
| 0.42
| 0.35
| 0.12
| 0
| 0.1
| 0
| 0
| 0
| 56.74
| 4.05
| 22.67
| 0
| 16.54
| 0
| 0
| 0
| 0.87579
| 1.019997
| 1.628663
| 1.535986
| 3.897703
| 2.371737
| 2.393192
| 1.544114
| 0.058
|
87
| 135,735,431
| 49,823,557
| 153.849
|
C/C(=N/NS(=O)(=O)C1=CC=CC(=C1)[N+](=O)[O-])/C2=CNC3=CC=CC=C32
| 358.4
|
C16H14N4O4S
| 129
| 2.7
| 25
| 2
| 6
| 4
| 1
| 11.9052
| 14.1743
| 0.271182
| 0.07831
| 5.0726
| 5.0726
| -0.465196
| -0.119354
| 8.933681
| 0.109011
| 6.4116
| 7.9107
| -0.529343
| -0.262172
| 5.5992
| 7.7608
| 0.131841
| -0.075962
| 3.1621
| 5.5999
| 0.038006
| -0.190568
| 62.403366
| 0.111027
| 0.206408
| 0.866791
| 0.41
| 0.36
| 0.1
| 0.03
| 0.1
| 0
| 0
| 0
| 53.62
| 3.94
| 17.86
| 8.95
| 15.63
| 0
| 0
| 0
| 2.346962
| 2.794287
| 1.145092
| 1.019315
| 2.02764
| 1.41265
| 1.770722
| 1.385882
| 0.051
|
88
| 135,735,430
| 49,823,554
| 177.699
|
C/C(=N/NS(=O)(=O)C1=CC=CC=C1)/C2=CNC3=CC=CC=C32
| 313.4
|
C16H15N3O2S
| 82.7
| 3.2
| 22
| 2
| 4
| 4
| 1
| 11.9052
| 11.9052
| 0.271182
| 0.009808
| 5.0726
| 5.0726
| -0.465196
| -0.071819
| 0
| 0.000182
| 6.3635
| 7.8939
| 0.326338
| 0.153823
| 6.795
| 8.8763
| 0.607661
| 0.137792
| 3.5495
| 5.6733
| 0.145445
| 0.18382
| 45.76216
| 0.516788
| 0.117067
| 0.603805
| 0.43
| 0.41
| 0.05
| 0.03
| 0.08
| 0
| 0
| 0
| 61.32
| 4.82
| 10.21
| 10.23
| 13.41
| 0
| 0
| 0
| 2.346962
| 2.346962
| 0.936497
| 0.889323
| 1.792788
| 1.391412
| 1.914354
| 1.564574
| 0.048
|
89
| 135,732,110
| 51,090,343
| 87.1433
|
CCOC(=O)N1CCN(CC1)C(=O)CSC2=NN=C3N2C(=C(C(=O)N3)C)C
| 394.5
|
C16H22N6O4S
| 135
| 0.1
| 27
| 1
| 7
| 5
| 1
| 16.6236
| 16.6236
| 0.244884
| 0.267973
| 7.1294
| 8.2087
| 0.160934
| 0.196423
| 0.103457
| 0.00027
| 12.1174
| 13.9716
| -0.003251
| 0.139854
| 6.8423
| 8.5238
| 0.153564
| 0.143287
| 3.661
| 5.508
| 0.417254
| 0.299723
| 33.161998
| 0.039273
| 0.080161
| 0.096703
| 0.33
| 0.45
| 0.08
| 0.02
| 0.12
| 0
| 0
| 0
| 48.72
| 5.62
| 16.22
| 8.13
| 21.31
| 0
| 0
| 0
| 2.331697
| 2.02512
| 1.770954
| 1.639128
| 3.309861
| 2.536601
| 1.86897
| 1.547531
| 0.052
|
90
| 135,732,105
| 51,087,325
| 35.2127
|
CC1=C(N2C(=NN=C2SCC(=O)N3CCCCCC3)NC1=O)C
| 335.4
|
C15H21N5O2S
| 105
| 1.2
| 23
| 1
| 5
| 3
| 1
| 12.3291
| 12.3291
| -0.040695
| 0.148459
| 7.5007
| 8.2664
| 0.042852
| 0.088269
| 0.01319
| 0.000055
| 10.2647
| 12.399
| -0.147889
| -0.244942
| 4.3694
| 6.079
| -0.112629
| -0.008831
| 3.3888
| 5.2026
| 0.748922
| 0.296962
| 43.800467
| 0.115698
| 0.537104
| 0.229177
| 0.34
| 0.48
| 0.05
| 0.02
| 0.11
| 0
| 0
| 0
| 53.71
| 6.31
| 9.54
| 9.56
| 20.88
| 0
| 0
| 0
| 1.643727
| 1.491471
| 2.349224
| 2.039645
| 3.029007
| 2.383231
| 1.289365
| 1.168454
| 0.061
|
91
| 135,732,031
| 51,087,214
| 157.606
|
CCCC1=CC(=O)NC2=NN=C(N12)SCC(=O)NC3CCCC3
| 335.4
|
C15H21N5O2S
| 114
| 1.5
| 23
| 2
| 5
| 6
| 1
| 9.7926
| 10.8331
| 0.128335
| 0.142528
| 9.2495
| 10.0152
| -0.007267
| 0.186728
| 0.304248
| 0.000406
| 8.5425
| 10.0634
| 0.185713
| 0.085968
| 5.9654
| 7.8512
| 0.375415
| 0.169284
| 2.9348
| 4.7996
| -0.516851
| -0.132494
| 28.605998
| 0.143081
| 0.018421
| 0.069646
| 0.34
| 0.48
| 0.05
| 0.02
| 0.11
| 0
| 0
| 0
| 53.71
| 6.31
| 9.54
| 9.56
| 20.88
| 0
| 0
| 0
| 1.058717
| 1.081666
| 1.432008
| 1.281766
| 2.910761
| 2.096716
| 2.032643
| 1.635803
| 0.065
|
92
| 135,716,008
| 49,675,085
| 180.428
|
C1CCN(CC1)/N=C/C2=C(C(=C(C=C2)O)O)O
| 236.27
|
C12H16N2O3
| 76.3
| 1.9
| 17
| 3
| 5
| 2
| 1
| 7.7905
| 8.8298
| -0.108252
| -0.096778
| 7.507
| 8.707
| 0.208452
| 0.139344
| 1.047575
| 0.005757
| 9.2498
| 11.9292
| -0.155676
| 0.241329
| 2.483
| 4.6698
| -0.541362
| -0.175472
| 2.6579
| 4.3629
| 0.267619
| 0.119132
| 99.802634
| 0.046647
| 0.110581
| 0.058747
| 0.36
| 0.48
| 0.09
| 0
| 0.06
| 0
| 0
| 0
| 61
| 6.83
| 20.31
| 0
| 11.86
| 0
| 0
| 0
| 1.037765
| 1.014104
| 3.725252
| 2.554542
| 3.480116
| 2.734236
| 0.934196
| 1.070343
| 0.073
|
93
| 135,715,117
| 57,260,031
| 106.257
|
CCN(CC1=NC2=CC=CC=C2C(=O)N1)CC(=O)NC3=C(C=CC(=C3)Cl)N4C=NC=N4
| 437.9
|
C21H20ClN7O2
| 105
| 2.4
| 31
| 2
| 6
| 7
| 1
| 14.0475
| 14.0475
| -0.089845
| -0.083581
| 12.0083
| 13.2083
| 0.175728
| -0.014182
| 0.195432
| 0.003976
| 8.8343
| 10.2228
| 0.260721
| 0.217307
| 7.9045
| 9.844
| -0.233869
| 0.229846
| 3.3913
| 4.7584
| 0.209107
| 0.305712
| 13.554138
| 0.008385
| 0.011483
| 0.003544
| 0.41
| 0.39
| 0.04
| 0
| 0.14
| 0
| 0.02
| 0
| 57.6
| 4.6
| 7.31
| 0
| 22.39
| 0
| 8.1
| 0
| 1.169816
| 1.063536
| 1.117629
| 1.03848
| 2.604989
| 2.148369
| 2.330817
| 2.068763
| 0.056
|
94
| 135,715,115
| 57,256,525
| 54.1689
|
CCN(CC1=NC2=C(C=CC(=C2)Cl)C(=O)N1)C(=O)C3=CC(=NN3C4=CC=CC=C4)C5CC5
| 447.9
|
C24H22ClN5O2
| 79.6
| 3.8
| 32
| 1
| 4
| 6
| 1
| 13.3458
| 14.385
| -0.218518
| -0.103149
| 11.6685
| 12.8685
| 0.111862
| 0.12716
| 1.047315
| 0.002111
| 9.8606
| 12.5422
| -0.33865
| -0.438541
| 7.6832
| 9.5213
| 0.580319
| 0.603565
| 7.2226
| 8.7491
| -0.012244
| -0.013177
| 56.613484
| 0.390073
| 0.307809
| 0.043607
| 0.44
| 0.41
| 0.04
| 0
| 0.09
| 0
| 0.02
| 0
| 64.36
| 4.95
| 7.14
| 0
| 15.64
| 0
| 7.91
| 0
| 1.143746
| 1.117846
| 1.283398
| 1.317278
| 1.365242
| 1.433542
| 1.063772
| 1.088261
| 0.051
|
95
| 135,714,199
| 56,316,135
| 64.7357
|
C1=CC=C2C(=C1)C(=NCCC(=O)OCC(=O)C3=CC(=C(C=C3)F)F)NS2(=O)=O
| 408.4
|
C18H14F2N2O5S
| 110
| 2
| 28
| 1
| 8
| 7
| 1
| 14.7364
| 15.912
| -0.023757
| 0.145727
| 11.3521
| 11.9199
| 0.064465
| 0.030607
| 0.324077
| 0.000344
| 13.3814
| 15.4975
| 0.092494
| 0.240836
| 5.8448
| 7.8648
| 0.033737
| -0.332673
| 2.5769
| 4.5865
| 0.9673
| 0.410121
| 73.789464
| 0.330026
| 0.570735
| 1.332294
| 0.43
| 0.33
| 0.12
| 0.02
| 0.05
| 0
| 0
| 0.05
| 52.94
| 3.46
| 19.59
| 7.85
| 6.86
| 0
| 0
| 9.3
| 1.298121
| 1.334911
| 2.289454
| 1.970489
| 5.192829
| 3.378938
| 2.268152
| 1.714772
| 0.063
|
96
| 135,714,190
| 56,320,216
| 58.945
|
CC1=CC=C(C=C1)COC(=O)CCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 358.4
|
C18H18N2O4S
| 93.2
| 2.2
| 25
| 1
| 5
| 6
| 1
| 12.2653
| 12.2653
| -0.212886
| -0.033716
| 13.3134
| 13.8812
| -0.086145
| -0.34434
| 0.002193
| 0.000567
| 7.3726
| 9.6208
| -0.252846
| -0.285679
| 7.8857
| 9.6309
| -0.506116
| -0.001293
| 2.5023
| 3.9865
| -0.63635
| -0.406429
| 33.911356
| 0.052375
| 0.067124
| 0.001028
| 0.42
| 0.42
| 0.09
| 0.02
| 0.05
| 0
| 0
| 0
| 60.32
| 5.06
| 17.86
| 8.95
| 7.82
| 0
| 0
| 0
| 0.921275
| 0.883591
| 0.934933
| 0.998951
| 2.946329
| 2.413345
| 3.151381
| 2.415879
| 0.066
|
97
| 135,712,453
| 26,726,065
| 105.205
|
COC1=CC=C(C=C1)C2=NC3=C(N2CCCN4C5=C(C=C(C=C5)C(F)(F)F)N=C4C6=CC(=C(C=C6)O)OC)C=CC(=C3)C(=O)O
| 616.6
|
C33H27F3N4O5
| 112
| 6.2
| 45
| 2
| 10
| 9
| 1
| 15.1825
| 15.1825
| 0.471956
| 0.491802
| 13.7568
| 16.1301
| -0.650351
| -0.690269
| 11.695653
| 0.055762
| 13.791
| 16.0475
| -0.365217
| -0.294014
| 10.8652
| 12.4366
| -0.76638
| -0.68747
| 5.2982
| 7.2797
| -0.485943
| -0.421123
| 49.366499
| 0.069167
| 0.125993
| 0.040878
| 0.46
| 0.38
| 0.07
| 0
| 0.06
| 0
| 0
| 0.04
| 64.28
| 4.41
| 12.97
| 0
| 9.09
| 0
| 0
| 9.24
| 1.103636
| 0.941253
| 1.269282
| 1.290345
| 2.602959
| 2.204418
| 2.050734
| 1.708395
| 0.038
|
98
| 135,711,290
| 56,422,930
| 114.822
|
CCN(CC(=O)NC1=C(C=CC(=C1)Cl)C)C(=O)CCC2=NC3=CC=CC=C3C(=O)N2
| 426.9
|
C22H23ClN4O3
| 90.9
| 2.3
| 30
| 2
| 4
| 7
| 1
| 12.7247
| 12.7247
| 0.237092
| 0.309641
| 14.2623
| 15.4623
| 0.149586
| 0.148014
| 0.195432
| 0.00081
| 11.4718
| 12.8317
| -0.230151
| -0.430077
| 8.7528
| 10.4591
| 0.705184
| 0.34686
| 4.248
| 6.3686
| 0.542693
| 0.170958
| 24.212645
| 0.184361
| 0.368859
| 0.712659
| 0.42
| 0.43
| 0.06
| 0
| 0.08
| 0
| 0.02
| 0
| 61.9
| 5.43
| 11.24
| 0
| 13.12
| 0
| 8.3
| 0
| 0.892191
| 0.82295
| 1.310643
| 1.226846
| 2.700518
| 2.014838
| 2.060452
| 1.642292
| 0.052
|
99
| 135,706,571
| 26,671,546
| 102.062
|
C1=COC(=C1)/C=C/C=C\2/C(=O)NC(=NC3=CC=C(C=C3)O)S2
| 312.3
|
C16H12N2O3S
| 100
| 3.4
| 22
| 2
| 5
| 3
| 1
| 7.5514
| 9.7845
| 0.387567
| 0.537609
| 10.0044
| 10.0044
| -0.539584
| -0.717456
| 8.116292
| 0.014739
| 14.0203
| 16.6736
| 0.117881
| 0.152891
| 3.2495
| 5.5401
| -0.116243
| -0.237396
| 2.4175
| 4.3092
| 0.0059
| 0.060519
| 132.183046
| 0.573301
| 0.244368
| 0.225685
| 0.47
| 0.35
| 0.09
| 0.03
| 0.06
| 0
| 0
| 0
| 61.53
| 3.87
| 15.37
| 10.26
| 8.97
| 0
| 0
| 0
| 0.754808
| 0.97802
| 4.314602
| 3.009621
| 5.799504
| 3.869303
| 1.344157
| 1.285645
| 0.042
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.