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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
200
| 135,648,107
| 49,646,975
| 139.356
|
COC1=CC=C(C=C1)N2C(=NC3=CC=CC=C3C2=O)/C=C/C4=CC(=C(C=C4)O)O
| 386.4
|
C23H18N2O4
| 82.4
| 3.8
| 29
| 2
| 5
| 4
| 1
| 11.4404
| 11.4404
| 0.466402
| 0.341094
| 9.7581
| 9.7581
| -0.318719
| -0.292111
| 0
| 0
| 11.1921
| 13.8472
| -0.087188
| -0.014818
| 9.174
| 11.2001
| 0.695909
| 0.507844
| 2.1293
| 3.9017
| 0.034135
| 0.037408
| 90.909025
| 0.449855
| 0.213718
| 0.179564
| 0.49
| 0.38
| 0.09
| 0
| 0.04
| 0
| 0
| 0
| 71.49
| 4.7
| 16.56
| 0
| 7.25
| 0
| 0
| 0
| 1.1724
| 1.1724
| 1.21998
| 1.236346
| 5.256234
| 3.549017
| 4.308458
| 2.870569
| 0.052
|
201
| 135,648,080
| 49,821,572
| 135.475
|
C1=CC=C2C(=C1)C=CC3=C2C=C(O3)C(=O)N/N=C/C4=CC(=C(C(=C4)Br)O)Br
| 488.1
|
C20H12Br2N2O3
| 74.8
| 5.8
| 27
| 2
| 4
| 3
| 1
| 8.6559
| 9.8558
| -0.324977
| -0.476492
| 13.7208
| 14.7632
| 0.460481
| 0.24
| 1.055342
| 0.022669
| 15.1742
| 17.7941
| -0.347501
| -0.158291
| 3.6801
| 5.9908
| 0.270279
| 0.124867
| 0.0481
| 0.0652
| 0.422844
| -0.015089
| 0.010716
| 0.419227
| 0.050443
| 0.110701
| 0.51
| 0.31
| 0.08
| 0
| 0.05
| 0.05
| 0
| 0
| 49.21
| 2.48
| 9.83
| 0
| 5.74
| 32.74
| 0
| 0
| 0.63086
| 0.667592
| 4.123312
| 2.970238
| 315.471933
| 272.915644
| 76.509356
| 91.883436
| 0.043
|
202
| 135,647,883
| 49,823,509
| 95.5776
|
C1=CC=C(C(=C1)/C=N\NS(=O)(=O)C2=CC=C(C=C2)Cl)O
| 310.76
|
C13H11ClN2O3S
| 87.1
| 2.8
| 20
| 2
| 5
| 4
| 1
| 9.1001
| 11.177
| -0.153807
| -0.166408
| 5.2441
| 6.4465
| 0.144779
| 0.184321
| 12.502967
| 0.046867
| 5.9555
| 7.9509
| -0.156034
| -0.391526
| 4.123
| 7.3451
| 0.231687
| -0.085548
| 3.1014
| 5.6181
| 0.197832
| -0.051281
| 261.818822
| 2.352905
| 0.893033
| 3.517932
| 0.42
| 0.35
| 0.1
| 0.03
| 0.06
| 0
| 0.03
| 0
| 50.25
| 3.57
| 15.45
| 10.32
| 9.01
| 0
| 11.41
| 0
| 1.735303
| 1.733809
| 1.444458
| 1.082477
| 1.920262
| 1.415229
| 1.3294
| 1.307399
| 0.043
|
203
| 135,647,882
| 49,823,562
| 165.917
|
CC1=CC=C(C=C1)S(=O)(=O)N/N=C(/C)\C2=CNC3=CC=CC=C32
| 327.4
|
C17H17N3O2S
| 82.7
| 3.6
| 23
| 2
| 4
| 4
| 1
| 12.2334
| 12.2334
| 0.174126
| -0.009462
| 5.6634
| 5.6634
| -0.376147
| -0.047823
| 0
| 0.000046
| 6.5635
| 8.7973
| 0.246991
| 0.010485
| 5.57
| 7.4054
| -0.120361
| 0.12514
| 3.8814
| 5.4993
| -0.413755
| -0.247086
| 44.000071
| 0.194843
| 0.184949
| 0.010567
| 0.42
| 0.42
| 0.05
| 0.02
| 0.08
| 0
| 0
| 0
| 62.37
| 5.23
| 9.77
| 9.79
| 12.83
| 0
| 0
| 0
| 2.160081
| 2.160081
| 1.178366
| 1.187957
| 1.691014
| 1.599713
| 1.435049
| 1.346608
| 0.049
|
204
| 135,647,880
| 49,823,534
| 36.9414
|
CC1=CC(=C(C=C1)C)S(=O)(=O)N/N=C(/C)\C2=CNC3=CC=CC=C32
| 341.4
|
C18H19N3O2S
| 82.7
| 3.6
| 24
| 2
| 4
| 4
| 1
| 11.9052
| 11.9052
| 0.031644
| -0.131329
| 6.2121
| 6.2121
| -0.102587
| 0.132778
| 0
| 0.000009
| 7.4743
| 9.1449
| 0.466351
| 0.356158
| 4.7664
| 7.5228
| -0.448993
| -0.234952
| 5.4084
| 6.8224
| -0.051414
| -0.014243
| 42.396329
| 0.186186
| 0.039602
| 0.096053
| 0.42
| 0.44
| 0.05
| 0.02
| 0.07
| 0
| 0
| 0
| 63.32
| 5.61
| 9.37
| 9.39
| 12.31
| 0
| 0
| 0
| 1.916453
| 1.916453
| 1.568123
| 1.215625
| 1.38198
| 1.340423
| 0.881296
| 1.102662
| 0.05
|
205
| 135,647,879
| 49,825,840
| 97.6365
|
CC1=CC(=C(C=C1)S(=O)(=O)N/N=C(/C)\C2=CNC3=CC=CC=C32)C
| 341.4
|
C18H19N3O2S
| 82.7
| 3.6
| 24
| 2
| 4
| 4
| 1
| 12.2334
| 12.2334
| 0.056875
| -0.077972
| 5.6634
| 5.6634
| -0.249169
| 0.03752
| 0
| 0.000017
| 5.2565
| 8.4017
| 0.403866
| 0.065254
| 6.749
| 8.4899
| 0.015245
| -0.038195
| 4.497
| 5.9794
| 0.265462
| 0.112134
| 65.883247
| 1.497305
| 1.444709
| 0.074005
| 0.42
| 0.44
| 0.05
| 0.02
| 0.07
| 0
| 0
| 0
| 63.32
| 5.61
| 9.37
| 9.39
| 12.31
| 0
| 0
| 0
| 2.160081
| 2.160081
| 0.778856
| 0.989611
| 1.16889
| 1.405108
| 1.500778
| 1.419858
| 0.051
|
206
| 135,647,878
| 49,823,555
| 125.709
|
C/C(=N/NS(=O)(=O)C1=C(C=CC(=C1)OC)OC)/C2=CNC3=CC=CC=C32
| 373.4
|
C18H19N3O4S
| 101
| 2.8
| 26
| 2
| 6
| 6
| 1
| 13.5621
| 13.5621
| 0.200493
| -0.060745
| 7.4439
| 7.4439
| 0.021704
| -0.117983
| 0
| 0.000011
| 4.9907
| 8.3885
| -0.406454
| -0.003754
| 6.5248
| 7.9496
| 0.293619
| 0.252636
| 6.5805
| 7.8821
| -0.37892
| -0.258304
| 39.706217
| 0.185812
| 0.123433
| 0.010002
| 0.4
| 0.42
| 0.09
| 0.02
| 0.07
| 0
| 0
| 0
| 57.9
| 5.13
| 17.14
| 8.59
| 11.25
| 0
| 0
| 0
| 1.821908
| 1.821908
| 0.764882
| 1.05521
| 0.758407
| 1.064247
| 0.991536
| 1.008564
| 0.048
|
207
| 135,647,877
| 49,823,681
| 95.3834
|
C/C(=N\NC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC=C(C=C3)O)/C4=CN=CC=C4
| 382.4
|
C23H18N4O2
| 87.5
| 3.6
| 29
| 2
| 5
| 4
| 1
| 9.1007
| 10.1403
| 0.523808
| 0.306009
| 14.2643
| 14.2643
| 0.6284
| 0.485659
| 0.082624
| 0.002942
| 13.1504
| 15.41
| 0.59637
| 0.343818
| 8.1688
| 10.2144
| -0.57643
| -0.608923
| 3.1773
| 4.9871
| -0.147809
| -0.006066
| 69.978677
| 0.452717
| 0.253615
| 0.07983
| 0.49
| 0.38
| 0.04
| 0
| 0.09
| 0
| 0
| 0
| 72.24
| 4.74
| 8.37
| 0
| 14.65
| 0
| 0
| 0
| 0.638005
| 0.710887
| 1.609833
| 1.508654
| 4.13886
| 3.089972
| 2.570988
| 2.048164
| 0.045
|
208
| 135,647,428
| 49,823,663
| 37.0305
|
COC1=CC(=C(C=C1)OC)S(=O)(=O)N/N=C\C2=CNC3=CC=CC=C32
| 359.4
|
C17H17N3O4S
| 101
| 2.6
| 25
| 2
| 6
| 6
| 1
| 13.5621
| 13.5621
| 0.158524
| -0.105921
| 6.5486
| 6.5486
| -0.004414
| -0.1802
| 0
| 0.000017
| 6.9044
| 8.3908
| -0.001811
| 0.165251
| 6.0626
| 7.3649
| -0.196007
| 0.038985
| 5.4945
| 6.6425
| -0.134886
| -0.162936
| 4.938298
| 0.002109
| 0.005479
| 0.002515
| 0.4
| 0.4
| 0.1
| 0.02
| 0.07
| 0
| 0
| 0
| 56.81
| 4.77
| 17.81
| 8.92
| 11.69
| 0
| 0
| 0
| 2.070992
| 2.070992
| 1.138851
| 1.139296
| 1.256602
| 1.263199
| 1.103394
| 1.108754
| 0.049
|
209
| 135,645,018
| 26,671,655
| 150.102
|
CC1=C(C2=CC=CC=C2N1)/C=N/NC3=NC4=CC=CC=C4N3
| 289.33
|
C17H15N5
| 68.9
| 4
| 22
| 3
| 3
| 3
| 1
| 12.848
| 12.848
| 0.161182
| 0.073195
| 8.3846
| 8.3846
| -0.223296
| -0.009797
| 0
| 0.000002
| 11.6982
| 13.8651
| -0.368092
| -0.311036
| 6.0156
| 7.4132
| 0.205565
| -0.094888
| 0.0084
| 1.7746
| -0.004326
| -0.024795
| 28.610357
| 0.141376
| 0.106984
| 0.097823
| 0.46
| 0.41
| 0
| 0
| 0.14
| 0
| 0
| 0
| 70.57
| 5.23
| 0
| 0
| 24.2
| 0
| 0
| 0
| 1.532333
| 1.532333
| 1.944644
| 1.870326
| 1,392.642857
| 7.813085
| 716.142857
| 4.177392
| 0.059
|
210
| 135,643,556
| 26,658,339
| 51.961
|
CCOC(=O)CC1=CC(=O)NC(=N1)/N=C(\N)/NC2=CC=C(C=C2)OC
| 345.35
|
C16H19N5O4
| 127
| 0.3
| 25
| 3
| 5
| 8
| 1
| 10.1168
| 10.1168
| 0.308378
| 0.356984
| 11.8536
| 13.0536
| 0.123332
| -0.091065
| 0.195432
| 0.004825
| 14.1703
| 15.7581
| 0.098937
| -0.052207
| 6.3737
| 8.2392
| -0.058865
| -0.103572
| 3.6424
| 6.3698
| -0.174096
| 0.231392
| 65.264915
| 0.103354
| 0.097231
| 0.107615
| 0.36
| 0.43
| 0.09
| 0
| 0.11
| 0
| 0
| 0
| 55.65
| 5.55
| 18.53
| 0
| 20.28
| 0
| 0
| 0
| 0.853479
| 0.77502
| 2.223246
| 1.912576
| 3.890374
| 2.473877
| 1.749863
| 1.293479
| 0.056
|
211
| 135,643,494
| 26,725,966
| 147.693
|
C1C(S/C(=N\N=C\C2=CC=CO2)/NC1=O)C(=O)NC3=CC=C(C=C3)Br
| 421.3
|
C16H13BrN4O3S
| 121
| 2.9
| 25
| 2
| 6
| 4
| 1
| 9.0975
| 11.176
| -0.158558
| 0.157524
| 11.5292
| 11.5292
| 0.605371
| 0.610437
| 5.277264
| 0.002341
| 11.6581
| 14.1196
| -0.127909
| -0.000753
| 8.0844
| 10.2942
| 0.444227
| 0.158758
| 2.2652
| 4.0411
| -0.735603
| -0.191208
| 93.313103
| 0.511934
| 0.039014
| 0.141204
| 0.42
| 0.34
| 0.08
| 0.03
| 0.11
| 0.03
| 0
| 0
| 45.62
| 3.11
| 11.39
| 7.61
| 13.3
| 18.97
| 0
| 0
| 0.789083
| 0.969365
| 1.442049
| 1.371607
| 5.14661
| 3.493999
| 3.568956
| 2.547376
| 0.057
|
212
| 135,643,321
| 47,201,164
| 129.37
|
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)N/N=C/C3=C(C(=CC(=C3)Cl)[N+](=O)[O-])O)O
| 425.8
|
C21H16ClN3O5
| 128
| 4.4
| 30
| 3
| 6
| 5
| 1
| 10.39
| 11.4293
| -0.290911
| 0.006974
| 12.0118
| 14.1144
| 0.00415
| -0.07499
| 10.895582
| 0.038241
| 12.2163
| 14.561
| -0.559601
| -0.434754
| 6.2618
| 8.5262
| -0.701708
| -0.475424
| 3.2776
| 5.3346
| -0.230474
| -0.0992
| 119.275005
| 0.11544
| 0.112634
| 0.070302
| 0.46
| 0.35
| 0.11
| 0
| 0.07
| 0
| 0.02
| 0
| 59.23
| 3.79
| 18.79
| 0
| 9.87
| 0
| 8.33
| 0
| 0.864983
| 0.809762
| 1.950925
| 1.707795
| 3.727209
| 2.729539
| 1.910483
| 1.598283
| 0.054
|
213
| 135,643,262
| 49,665,389
| 96.5841
|
CCOC1=CC=C(C=C1)N/C(=N/C2=NC(=C(C(=O)N2)C)C)/N
| 301.34
|
C15H19N5O2
| 101
| 1.2
| 22
| 3
| 3
| 5
| 1
| 13.7715
| 13.7715
| -0.160469
| 0.097043
| 5.106
| 5.106
| -0.587823
| -0.461717
| 0
| 0.000009
| 12.9874
| 14.4895
| -0.12239
| 0.063058
| 4.6103
| 7.3956
| -0.025679
| 0.334067
| 3.8295
| 5.6113
| 1.183811
| 0.606967
| 55.572452
| 0.04364
| 0.247822
| 0.546872
| 0.37
| 0.46
| 0.05
| 0
| 0.12
| 0
| 0
| 0
| 59.79
| 6.36
| 10.62
| 0
| 23.24
| 0
| 0
| 0
| 2.697121
| 2.697121
| 2.81704
| 1.959205
| 3.391409
| 2.5822
| 1.203891
| 1.317983
| 0.055
|
214
| 135,643,214
| 47,203,063
| 101.809
|
CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)N/N=C/C3=CC=C(C=C3)OC)C#N
| 359.4
|
C20H17N5O2
| 98.9
| 2.6
| 27
| 2
| 5
| 5
| 1
| 12.9847
| 14.0235
| 0.42827
| 0.501798
| 8.7144
| 8.7144
| -0.462322
| -0.694655
| 0.082243
| 0.000264
| 11.9548
| 14.0803
| 0.45052
| 0.366985
| 7.897
| 9.6199
| -0.343722
| -0.152599
| 2.417
| 4.3161
| -0.007912
| -0.003755
| 48.365761
| 0.089708
| 0.176072
| 0.039644
| 0.45
| 0.39
| 0.05
| 0
| 0.11
| 0
| 0
| 0
| 66.84
| 4.77
| 8.9
| 0
| 19.49
| 0
| 0
| 0
| 1.490028
| 1.609233
| 1.513841
| 1.463664
| 4.946132
| 3.262274
| 3.267273
| 2.228841
| 0.044
|
215
| 135,642,811
| 49,667,018
| 94.7358
|
COC1=CC(=CC(=C1O)OC)/C=N/NC2=NC=C(C=C2)[N+](=O)[O-]
| 318.28
|
C14H14N4O5
| 122
| 2.2
| 23
| 2
| 8
| 5
| 1
| 8.8499
| 11.1901
| 0.148795
| -0.073434
| 9.7443
| 12.133
| 0.401566
| 0.105778
| 91.520097
| 1.177182
| 11.431
| 14.638
| -0.326478
| -0.289788
| 5.2865
| 7.03
| -0.892312
| -0.433614
| 1.1929
| 2.4544
| -2.8603
| -1.815467
| 49.752663
| 0.296133
| 0.296422
| 0.000655
| 0.38
| 0.38
| 0.14
| 0
| 0.11
| 0
| 0
| 0
| 52.83
| 4.43
| 25.13
| 0
| 17.6
| 0
| 0
| 0
| 0.908213
| 0.922286
| 2.1623
| 2.082219
| 9.58253
| 5.963983
| 4.431637
| 2.864244
| 0.039
|
216
| 135,642,382
| 26,726,328
| 153.758
|
CN1C2=CC=CC=C2N=C1SCC(=O)N/N=C/C3=CC(=C(C=C3)O)O
| 356.4
|
C17H16N4O3S
| 125
| 2.6
| 25
| 3
| 6
| 5
| 1
| 16.1057
| 17.3056
| 0.085829
| 0.05511
| 7.694
| 7.694
| 0.027698
| 0.068124
| 0.195335
| 0.001042
| 15.5253
| 18.0868
| -0.122001
| -0.122145
| 3.9521
| 5.9214
| -0.166428
| 0.067501
| 2.6433
| 4.4528
| -0.518205
| -0.367535
| 83.316239
| 0.175245
| 0.176453
| 0.023749
| 0.41
| 0.39
| 0.07
| 0.02
| 0.1
| 0
| 0
| 0
| 57.29
| 4.53
| 13.47
| 9
| 15.72
| 0
| 0
| 0
| 2.09328
| 2.249233
| 3.928367
| 3.05448
| 5.873454
| 4.061894
| 1.495139
| 1.329815
| 0.045
|
217
| 135,641,878
| 26,670,784
| 70.7958
|
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)N/N=C/C3=CNC4=CC=CC=C43
| 379.4
|
C18H17N7O3
| 116
| 0.8
| 28
| 2
| 5
| 4
| 1
| 13.8659
| 13.8659
| -0.207607
| 0.063039
| 13.0648
| 13.0648
| -0.018243
| 0.299153
| 0
| 0.000086
| 15.017
| 16.6705
| -0.043148
| 0.22085
| 5.8617
| 7.588
| -0.339563
| -0.392993
| 3.3399
| 5.5972
| 0.132841
| 0.252148
| 41.516382
| 0.02533
| 0.038971
| 0.105102
| 0.4
| 0.38
| 0.07
| 0
| 0.16
| 0
| 0
| 0
| 56.99
| 4.52
| 12.65
| 0
| 25.84
| 0
| 0
| 0
| 1.061317
| 1.061317
| 2.561885
| 2.196956
| 4.496242
| 2.978364
| 1.755053
| 1.355678
| 0.055
|
218
| 135,641,649
| 26,726,209
| 147.934
|
CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC(=O)N/N=C\C3=CC(=C(C=C3)O)O
| 432.5
|
C20H24N4O5S
| 131
| 1.5
| 30
| 3
| 8
| 6
| 1
| 6.2385
| 7.2685
| 0.245345
| 0.225347
| 16.5056
| 16.5056
| 0.135384
| 0.123154
| 0.078151
| 0.000384
| 7.6126
| 9.5373
| -0.067554
| -0.129418
| 7.2389
| 8.8689
| 0.370779
| -0.098965
| 3.6784
| 5.7485
| -0.136152
| -0.107676
| 42.177803
| 0.321912
| 0.143497
| 0.309267
| 0.37
| 0.44
| 0.09
| 0.02
| 0.07
| 0
| 0
| 0
| 55.54
| 5.59
| 18.5
| 7.41
| 12.95
| 0
| 0
| 0
| 0.377963
| 0.440366
| 1.051624
| 1.075364
| 2.069541
| 1.659094
| 1.967948
| 1.54282
| 0.058
|
219
| 135,641,513
| 26,661,703
| 85.3595
|
CCOC1=C(C=CC(=C1)/C=N/NC2=NC(=NC(=C2)C)N3C(=CC(=N3)C)C)O
| 366.4
|
C19H22N6O2
| 97.5
| 3.6
| 27
| 2
| 7
| 6
| 1
| 13.7952
| 13.7952
| -0.001736
| 0.045178
| 10.9443
| 12.1443
| 0.167437
| -0.096259
| 0.195432
| 0.006853
| 14.1991
| 16.7505
| -0.209809
| -0.127443
| 6.2837
| 8.0013
| -0.56846
| -0.271901
| 2.2392
| 4.2264
| 0.15869
| -0.029163
| 75.837555
| 0.086222
| 0.366893
| 0.082095
| 0.39
| 0.45
| 0.04
| 0
| 0.12
| 0
| 0
| 0
| 62.28
| 6.05
| 8.73
| 0
| 22.94
| 0
| 0
| 0
| 1.260492
| 1.13594
| 2.259672
| 2.093472
| 6.341149
| 3.963302
| 2.806225
| 1.893171
| 0.045
|
220
| 135,641,350
| 49,669,136
| 131.618
|
COC1=CC(=C(C=C1)N2C(=C(C(=O)NC2=O)/C=C/3\C=NC4=C3C=C(C=C4)Br)O)OC
| 470.3
|
C21H16BrN3O5
| 100
| 2.5
| 30
| 2
| 6
| 4
| 1
| 14.5592
| 14.6841
| -0.071321
| -0.229637
| 7.3564
| 8.3376
| 0.532476
| 0.531102
| 0.061291
| 0.000402
| 13.8862
| 15.6436
| -0.037981
| 0.111649
| 4.6509
| 6.7705
| 0.749632
| 0.816328
| 3.9567
| 5.7452
| 0.914527
| 0.441513
| 44.384053
| 0.057213
| 0.226464
| 0.38104
| 0.46
| 0.35
| 0.11
| 0
| 0.07
| 0.02
| 0
| 0
| 53.63
| 3.43
| 17.01
| 0
| 8.94
| 16.99
| 0
| 0
| 1.97912
| 1.76119
| 2.985702
| 2.310553
| 3.509541
| 2.722899
| 1.175449
| 1.178462
| 0.049
|
221
| 135,640,944
| 57,264,048
| 50.4235
|
CCOC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC=CC=C2N3C=CC=C3)O
| 349.4
|
C20H19N3O3
| 75.9
| 3.2
| 26
| 2
| 4
| 6
| 1
| 12.505
| 12.505
| 0.099982
| 0.07657
| 11.9997
| 13.1997
| -0.111141
| -0.138146
| 0.195432
| 0.000998
| 12.3751
| 14.3035
| -0.223426
| -0.105172
| 6.1176
| 8.2404
| 0.026464
| -0.002167
| 3.4804
| 5.0291
| -0.564894
| -0.453593
| 40.192683
| 0.112903
| 0.025228
| 0.070575
| 0.44
| 0.42
| 0.07
| 0
| 0.07
| 0
| 0
| 0
| 68.75
| 5.48
| 13.74
| 0
| 12.03
| 0
| 0
| 0
| 1.042109
| 0.94737
| 2.022868
| 1.735777
| 3.555655
| 2.844147
| 1.757729
| 1.638544
| 0.057
|
222
| 135,637,508
| 26,666,388
| 115.118
|
C1=CC=C(C(=C1)C2=N/C(=C\C3=CC=CO3)/C(=O)N2)Br
| 317.14
|
C14H9BrN2O2
| 54.6
| 2.8
| 19
| 1
| 3
| 2
| 1
| 6.7725
| 7.8118
| -0.640356
| -0.548029
| 8.3458
| 8.9585
| 0.237985
| 0.347068
| 0.20183
| 0.000178
| 9.5838
| 11.5175
| 0.113269
| 0.089843
| 4.7111
| 6.839
| 0.23907
| 0.216913
| 2.0531
| 4.2662
| 0.55832
| -0.00121
| 82.924469
| 0.164959
| 0.867335
| 1.012596
| 0.5
| 0.32
| 0.07
| 0
| 0.07
| 0.04
| 0
| 0
| 53.02
| 2.86
| 10.09
| 0
| 8.83
| 25.2
| 0
| 0
| 0.811486
| 0.871999
| 2.034302
| 1.684091
| 4.667966
| 2.699709
| 2.294628
| 1.603066
| 0.06
|
223
| 135,636,104
| 49,679,365
| 92.535
|
C1=CC(=CC=C1N=NC2=NC=CN2)[N+](=O)[O-]
| 217.18
|
C9H7N5O2
| 99.2
| 2
| 16
| 1
| 5
| 2
| 1
| 8.8544
| 11.1929
| -0.577679
| -0.140125
| 4.7859
| 5.989
| 0.029549
| -0.148831
| 21.651081
| 0.024477
| 8.2545
| 11.1156
| 0.59341
| 0.134061
| 2.4171
| 4.3362
| -0.001748
| -0.001883
| 1.368
| 3.5625
| -1.075047
| -0.93903
| 145.188579
| 1.483801
| 1.486749
| 0.102757
| 0.39
| 0.3
| 0.09
| 0
| 0.22
| 0
| 0
| 0
| 49.77
| 3.25
| 14.73
| 0
| 32.25
| 0
| 0
| 0
| 1.850101
| 1.86891
| 3.415043
| 2.563443
| 6.033991
| 3.120168
| 1.766886
| 1.217179
| 0.048
|
224
| 135,635,893
| 49,667,523
| 183.284
|
COC1=C(C=C2C(=C1)C(=C(N2)C(=O)OC)/C=N/NC3=CC=CC=C3)OC
| 353.4
|
C19H19N3O4
| 84.9
| 3.8
| 26
| 2
| 6
| 7
| 1
| 12.1616
| 12.1616
| 0.00589
| -0.111558
| 9.0738
| 9.0738
| -0.260958
| -0.340864
| 0
| 0
| 10.321
| 11.9066
| 0.532371
| 0.497196
| 9.5501
| 10.9174
| -0.356774
| -0.252374
| 1.1942
| 2.6404
| 3.243633
| 1.393976
| 9.83041
| 0.017419
| 6.377381
| 5.503859
| 0.42
| 0.42
| 0.09
| 0
| 0.07
| 0
| 0
| 0
| 64.58
| 5.42
| 18.11
| 0
| 11.89
| 0
| 0
| 0
| 1.340298
| 1.340298
| 1.080722
| 1.090608
| 8.642606
| 4.509393
| 7.997069
| 4.134752
| 0.05
|
225
| 135,635,862
| 26,670,900
| 113.296
|
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)N/N=C/C3=C(C=CC(=C3)[N+](=O)[O-])O
| 426.5
|
C19H18N6O4S
| 158
| 2.9
| 30
| 3
| 7
| 4
| 1
| 17.1939
| 17.1939
| -0.178074
| 0.023849
| 4.2233
| 6.3026
| 0.281016
| 0.585927
| 5.289463
| 0.003203
| 13.429
| 15.2179
| 0.234796
| 0.180387
| 4.1351
| 7.2922
| -0.340454
| -0.170514
| 5.276
| 6.9247
| -0.563585
| -0.319456
| 86.702592
| 0.392705
| 0.03097
| 0.204542
| 0.4
| 0.38
| 0.08
| 0.02
| 0.12
| 0
| 0
| 0
| 53.51
| 4.25
| 15.01
| 7.52
| 19.71
| 0
| 0
| 0
| 4.0712
| 2.728065
| 3.247564
| 2.086874
| 2.545299
| 2.197626
| 0.783757
| 1.053071
| 0.046
|
226
| 135,635,824
| 49,644,211
| 106.829
|
CCOC1=C(C=CC(=C1)/C=N/N2CCN(CC2)CC3=CC=CC=C3)O
| 339.4
|
C20H25N3O2
| 48.3
| 3.4
| 25
| 1
| 5
| 6
| 1
| 7.5456
| 7.5456
| 0.482736
| 0.609832
| 14.2453
| 15.4453
| 0.011911
| 0.075828
| 0.195432
| 0.000458
| 13.9985
| 16.081
| -0.020635
| 0.007961
| 5.803
| 7.6482
| 0.66939
| 0.444079
| 2.4356
| 4.3441
| 0.322274
| 0.183854
| 53.782532
| 0.210502
| 0.178877
| 0.259247
| 0.4
| 0.5
| 0.04
| 0
| 0.06
| 0
| 0
| 0
| 70.77
| 7.42
| 9.43
| 0
| 12.38
| 0
| 0
| 0
| 0.52969
| 0.488537
| 2.412287
| 2.102586
| 5.747454
| 3.701802
| 2.382575
| 1.760595
| 0.059
|
227
| 135,635,749
| 26,670,926
| 79.4497
|
C=CCS/C(=N\N=C\C1=C(C(=CC(=C1)Br)[N+](=O)[O-])O)/N
| 359.2
|
C11H11BrN4O3S
| 142
| 3.4
| 20
| 2
| 6
| 5
| 1
| 8.8315
| 11.1652
| 0.708735
| 0.454921
| 7.5107
| 9.9167
| 0.136022
| 0.108993
| 92.816866
| 0.720504
| 7.265
| 10.6159
| -0.213512
| 0.146794
| 5.4393
| 7.5293
| -0.615106
| -0.234923
| 0.5423
| 2.2916
| 0.232163
| -0.232604
| 150.087353
| 0.167564
| 0.715854
| 0.182926
| 0.35
| 0.35
| 0.1
| 0.03
| 0.13
| 0.03
| 0
| 0
| 36.78
| 3.09
| 13.36
| 8.93
| 15.6
| 22.25
| 0
| 0
| 1.175856
| 1.125899
| 1.33565
| 1.409945
| 13.396644
| 4.632527
| 10.030057
| 3.285608
| 0.054
|
228
| 135,635,745
| 26,660,857
| 117.841
|
COC1=CC=CC(=C1)N/N=C/C2=C(C(=CC=C2)Br)O
| 321.17
|
C14H13BrN2O2
| 53.9
| 3.8
| 19
| 2
| 4
| 4
| 1
| 7.7832
| 8.8262
| 0.199393
| 0.216755
| 9.7579
| 9.7579
| -0.018918
| -0.056891
| 0.084259
| 0.000273
| 12.0655
| 14.392
| -0.088105
| -0.034145
| 2.9764
| 5.593
| -0.281086
| -0.1857
| 0.0034
| 1.8191
| 0.393693
| 0.027623
| 122.171238
| 0.322666
| 0.380133
| 0.484644
| 0.44
| 0.41
| 0.06
| 0
| 0.06
| 0.03
| 0
| 0
| 52.36
| 4.08
| 9.96
| 0
| 8.72
| 24.88
| 0
| 0
| 0.797631
| 0.904518
| 4.053723
| 2.573217
| 3,548.676471
| 7.911605
| 875.411765
| 3.074597
| 0.054
|
229
| 135,635,728
| 26,671,218
| 138.016
|
CC(C)(C)C1=CC=[N+](C=C1)C2=C(SC(=O)N2)/C=N/NC(=NC3=CC=CC=C3)[S-]
| 411.5
|
C20H21N5OS2
| 96
| 4.7
| 28
| 2
| 5
| 6
| 1
| 8.593
| 9.7862
| -0.016909
| -0.047877
| 16.0235
| 16.0235
| 0.482097
| 0.446919
| 0.188881
| 0.001009
| 15.067
| 16.778
| 0.416076
| 0.514753
| 8.0209
| 10.0857
| -0.683774
| -0.647633
| 2.4852
| 4.3498
| 0.021433
| 0.009394
| 43.393768
| 0.062755
| 0.0514
| 0.109472
| 0.41
| 0.43
| 0.02
| 0.04
| 0.1
| 0
| 0
| 0
| 58.37
| 5.14
| 3.89
| 15.58
| 17.02
| 0
| 0
| 0
| 0.536275
| 0.61074
| 1.878468
| 1.663543
| 6.062691
| 3.857189
| 3.227467
| 2.318658
| 0.042
|
230
| 135,635,691
| 26,671,159
| 120.325
|
C1=CC=C(C=C1)N=C(N/N=C/C2=C(NC(=O)S2)[N+]3=CC=CC=C3)[S-]
| 355.4
|
C16H13N5OS2
| 96
| 3.1
| 24
| 2
| 5
| 5
| 1
| 12.0366
| 12.0366
| 0.086383
| 0.186532
| 11.2955
| 12.2639
| 0.238085
| 0.30604
| 0.053981
| 0.000101
| 13.0331
| 14.7757
| 0.234709
| 0.336488
| 6.0407
| 8.1441
| 0.166493
| 0.279447
| 2.4267
| 4.3236
| -0.044568
| -0.024273
| 48.34238
| 0.052338
| 0.050259
| 0.086602
| 0.43
| 0.35
| 0.03
| 0.05
| 0.14
| 0
| 0
| 0
| 54.07
| 3.69
| 4.5
| 18.04
| 19.7
| 0
| 0
| 0
| 1.06561
| 0.981466
| 2.157548
| 1.814283
| 5.370709
| 3.417453
| 2.489265
| 1.883639
| 0.036
|
231
| 135,635,686
| 49,824,683
| 150.729
|
CCC1=C[N+](=CC=C1)C2=C(SC(=O)N2)/C=N/N=C(/C3=CC=NC=C3)\[O-]
| 353.4
|
C17H15N5O2S
| 119
| 3.2
| 25
| 1
| 6
| 5
| 1
| 12.0433
| 12.0433
| -0.004291
| 0.281883
| 10.2264
| 11.7956
| 0.374642
| 0.403484
| 0.977189
| 0.004557
| 10.5078
| 11.8055
| 0.523066
| 0.585367
| 7.5216
| 9.2678
| 0.053143
| 0.035059
| 3.0585
| 4.9421
| 0.260058
| 0.241743
| 18.218556
| 0.02413
| 0.03319
| 0.082685
| 0.42
| 0.38
| 0.05
| 0.02
| 0.12
| 0
| 0
| 0
| 57.78
| 4.28
| 9.05
| 9.07
| 19.82
| 0
| 0
| 0
| 1.177668
| 1.020999
| 1.397017
| 1.273819
| 3.435606
| 2.388762
| 2.459245
| 1.875276
| 0.036
|
232
| 135,632,188
| 49,646,862
| 142.397
|
C1=CC=C(C=C1)OCC2=NNC(=S)N2/N=C/C3=CC=CC=C3O
| 326.4
|
C16H14N4O2S
| 102
| 3
| 23
| 2
| 5
| 5
| 1
| 9.2417
| 10.3807
| 0.318846
| 0.454395
| 8.6596
| 9.0366
| 0.387058
| 0.58823
| 0.195208
| 0.00011
| 7.6826
| 10.2548
| -0.466949
| -0.625713
| 7.1148
| 10.1957
| 0.143942
| 0.172546
| 2.8136
| 5.488
| 0.093243
| -0.112768
| 449.176885
| 1.36861
| 1.460555
| 1.663459
| 0.43
| 0.38
| 0.05
| 0.03
| 0.11
| 0
| 0
| 0
| 58.88
| 4.32
| 9.8
| 9.82
| 17.17
| 0
| 0
| 0
| 1.06722
| 1.14874
| 1.079805
| 1.005797
| 2.730523
| 1.868586
| 2.528718
| 1.857817
| 0.035
|
233
| 135,632,169
| 26,671,326
| 117.354
|
C1=CC=C(C=C1)CS(=O)(=O)/N=C/2\NC(=O)/C(=C\C3=C(C=CC(=C3)[N+](=O)[O-])O)/S2
| 419.4
|
C17H13N3O6S2
| 175
| 3
| 28
| 2
| 8
| 4
| 1
| 11.4007
| 12.44
| -0.299397
| -0.337747
| 11.6136
| 12.8113
| 0.027998
| 0.060108
| 1.040713
| 0.004141
| 13.8897
| 15.7293
| 0.142404
| 0.083297
| 3.5873
| 6.1422
| -0.577904
| -0.261823
| 2.7058
| 4.6019
| 0.231152
| 0.091956
| 79.417661
| 0.109156
| 0.160439
| 0.152908
| 0.41
| 0.32
| 0.15
| 0.05
| 0.07
| 0
| 0
| 0
| 48.68
| 3.12
| 22.89
| 15.29
| 10.02
| 0
| 0
| 0
| 0.981668
| 0.971018
| 3.871909
| 2.560858
| 5.133306
| 3.418001
| 1.325782
| 1.33471
| 0.053
|
234
| 135,632,139
| 26,671,247
| 150.241
|
COC1=CC(=CC(=C1O)[N+](=O)[O-])/C=N/NC2=NC3=CC=CC=C3S2
| 344.3
|
C15H12N4O4S
| 141
| 4.3
| 24
| 2
| 8
| 4
| 1
| 13.7814
| 13.7814
| -0.071276
| -0.22127
| 6.6497
| 8.9894
| -0.115339
| -0.313884
| 10.736672
| 0.111347
| 11.6824
| 14.7028
| 0.156795
| 0.289244
| 4.9227
| 7.1831
| 0.775315
| 0.429092
| 1.0846
| 2.5112
| -2.654335
| -1.316939
| 94.864552
| 1.109681
| 0.195904
| 0.277526
| 0.42
| 0.33
| 0.11
| 0.03
| 0.11
| 0
| 0
| 0
| 52.32
| 3.51
| 18.58
| 9.31
| 16.27
| 0
| 0
| 0
| 2.072484
| 1.533072
| 2.373169
| 2.04686
| 10.77116
| 5.85489
| 4.538724
| 2.860425
| 0.038
|
235
| 135,632,037
| 26,660,579
| 84.7816
|
CC1=CC=CN2C1=NC(=C(C2=O)/C=N/O)NCC3=CC=CC=C3
| 308.33
|
C17H16N4O2
| 77.3
| 2.1
| 23
| 2
| 5
| 4
| 1
| 10.3964
| 10.3964
| -0.055045
| -0.087392
| 7.503
| 8.703
| 0.136042
| 0.364495
| 0.195432
| 0.000044
| 11.1244
| 13.2781
| -0.172693
| -0.19761
| 6.2586
| 10.0234
| 0.194064
| 0.598646
| 2.4439
| 4.3535
| -0.007027
| -0.033874
| 239.739198
| 0.641882
| 0.168941
| 0.510243
| 0.44
| 0.41
| 0.05
| 0
| 0.1
| 0
| 0
| 0
| 66.22
| 5.23
| 10.38
| 0
| 18.17
| 0
| 0
| 0
| 1.385632
| 1.194577
| 1.777458
| 1.32471
| 4.551905
| 3.049983
| 2.560907
| 2.302377
| 0.049
|
236
| 135,630,551
| 26,670,805
| 121.137
|
CC1=CC(=NN1)C2=NNC(=S)N2/N=C/C3=CNC4=CC=CC=C43
| 323.4
|
C15H13N7S
| 117
| 2.4
| 23
| 3
| 4
| 3
| 1
| 7.8648
| 8.8285
| 0.513743
| 0.262004
| 7.0634
| 8.3429
| -0.029151
| 0.237869
| 1.105596
| 0.005079
| 10.8465
| 12.8324
| 0.208496
| -0.144802
| 6.185
| 8.1248
| 0.029397
| 0.237265
| 3.3213
| 4.9865
| 0.073795
| 0.180803
| 41.149207
| 0.224243
| 0.209346
| 0.022208
| 0.42
| 0.36
| 0
| 0.03
| 0.19
| 0
| 0
| 0
| 55.71
| 4.05
| 0
| 9.91
| 30.32
| 0
| 0
| 0
| 1.113458
| 1.058205
| 1.753678
| 1.579411
| 3.265739
| 2.573428
| 1.862223
| 1.629359
| 0.045
|
237
| 135,630,339
| 49,647,081
| 143.898
|
C1CCC(CC1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)O
| 381.3
|
C15H17BrN4OS
| 92.3
| 4
| 22
| 2
| 4
| 3
| 1
| 6.7628
| 7.9018
| 0.076956
| 0.186023
| 8.2255
| 9.0366
| 0.273139
| 0.346295
| 0.489198
| 0.000549
| 8.5162
| 10.5047
| -0.25429
| -0.555843
| 5.9875
| 8.3664
| 0.253077
| 0.354787
| 2.7045
| 5.9681
| -0.103529
| -0.237165
| 238.340262
| 0.383696
| 1.804895
| 1.30088
| 0.38
| 0.44
| 0.03
| 0.03
| 0.1
| 0.03
| 0
| 0
| 47.25
| 4.49
| 4.2
| 8.41
| 14.69
| 20.96
| 0
| 0
| 0.822175
| 0.874422
| 1.42233
| 1.255582
| 3.1489
| 1.760141
| 2.213903
| 1.401853
| 0.048
|
238
| 135,630,284
| 49,646,227
| 139.893
|
C1CCC(CC1)C2=NNC(=S)N2/N=C/C3=C(C=C(C=C3)O)O
| 318.4
|
C15H18N4O2S
| 113
| 3
| 22
| 3
| 5
| 3
| 1
| 8.7256
| 9.7649
| 0.166988
| 0.344926
| 6.7378
| 7.5355
| 0.969239
| 0.518578
| 0.330992
| 0.009644
| 8.4656
| 11.1952
| -0.271903
| -0.580178
| 6.0604
| 8.4938
| 0.180221
| 0.347654
| 2.6385
| 5.44
| 0.04317
| -0.144636
| 346.263154
| 0.970709
| 2.467412
| 0.779081
| 0.38
| 0.45
| 0.05
| 0.02
| 0.1
| 0
| 0
| 0
| 56.59
| 5.7
| 10.05
| 10.07
| 17.6
| 0
| 0
| 0
| 1.295022
| 1.295853
| 1.396871
| 1.318044
| 3.20849
| 2.057941
| 2.296911
| 1.56136
| 0.049
|
239
| 135,630,189
| 26,665,778
| 125.575
|
C/C(=N\NC1=CC=CC=C1)/C2=C(N(C(=O)NC2=O)C3=CC=CC=C3)O
| 336.3
|
C18H16N4O3
| 94
| 2.7
| 25
| 3
| 5
| 4
| 1
| 6.4804
| 7.5172
| 0.10161
| 0.061927
| 14.264
| 14.264
| -0.120661
| -0.140681
| 0.081298
| 0.000496
| 11.4515
| 13.379
| 0.232809
| 0.209472
| 5.9316
| 7.8456
| 0.30431
| 0.079547
| 2.797
| 4.4228
| -0.237455
| -0.147218
| 35.975503
| 0.218067
| 0.054846
| 0.115595
| 0.44
| 0.39
| 0.07
| 0
| 0.1
| 0
| 0
| 0
| 64.28
| 4.79
| 14.27
| 0
| 16.66
| 0
| 0
| 0
| 0.454319
| 0.527005
| 1.930592
| 1.705287
| 4.094208
| 3.025007
| 2.120701
| 1.773899
| 0.058
|
240
| 135,628,105
| 26,725,836
| 67.8426
|
C1CCN(CC1)CCC(=O)N/N=C/C2=CNC3=CC=CC=C32
| 298.4
|
C17H22N4O
| 60.5
| 2.3
| 22
| 2
| 3
| 5
| 1
| 12.2653
| 12.2653
| 0.027441
| -0.093577
| 12.1737
| 12.1737
| -0.284755
| -0.283289
| 0
| 0
| 15.0755
| 16.9431
| -0.182214
| 0.203599
| 3.8043
| 5.7945
| 0.203045
| 0.016934
| 1.8749
| 3.5682
| 0.256377
| 0.051485
| 39.612203
| 0.079759
| 0.045481
| 0.25597
| 0.39
| 0.5
| 0.02
| 0
| 0.09
| 0
| 0
| 0
| 68.43
| 7.43
| 5.36
| 0
| 18.78
| 0
| 0
| 0
| 1.007524
| 1.007524
| 3.962753
| 2.923997
| 8.040696
| 4.748361
| 2.029068
| 1.623928
| 0.079
|
241
| 135,625,119
| 57,265,678
| 84.6874
|
CN(CC1=NC2=CC=CC=C2C(=O)N1)C(=O)C3=CC(=NN3C4=CC=CC=C4)C5CC5
| 399.4
|
C23H21N5O2
| 79.6
| 2.8
| 30
| 1
| 4
| 5
| 1
| 13.3458
| 13.3458
| -0.147792
| -0.12255
| 11.6685
| 12.8685
| 0.091944
| 0.068769
| 0.195432
| 0.000963
| 11.4393
| 13.2461
| 0.059039
| 0.065703
| 6.8995
| 8.5912
| 0.770797
| 0.724732
| 4.4923
| 6.509
| -0.21237
| -0.084647
| 37.997013
| 0.066976
| 0.064494
| 0.063444
| 0.45
| 0.41
| 0.04
| 0
| 0.1
| 0
| 0
| 0
| 69.16
| 5.3
| 8.01
| 0
| 17.53
| 0
| 0
| 0
| 1.143746
| 1.037091
| 1.65799
| 1.541822
| 2.546424
| 2.035044
| 1.53585
| 1.319896
| 0.049
|
242
| 135,623,990
| 49,670,222
| 133.062
|
COC1=CC=CC(=C1O)/C=N/NC2=CC=C(C=C2)[N+](=O)[O-]
| 287.27
|
C14H13N3O4
| 99.7
| 3
| 21
| 2
| 6
| 4
| 1
| 12.7358
| 15.0686
| -0.042063
| -0.020973
| 3.0136
| 5.4256
| 0.245765
| 0.263287
| 93.430587
| 0.330806
| 10.4206
| 13.4358
| -0.155806
| -0.160403
| 4.4529
| 6.57
| -0.651896
| -0.142307
| 1.045
| 1.9209
| 0.485172
| 0.224828
| 31.262525
| 0.283656
| 0.34941
| 0.008036
| 0.41
| 0.38
| 0.12
| 0
| 0.09
| 0
| 0
| 0
| 58.53
| 4.56
| 22.28
| 0
| 14.63
| 0
| 0
| 0
| 4.226108
| 2.777315
| 2.340183
| 2.045023
| 9.971866
| 6.994534
| 4.261148
| 3.420272
| 0.047
|
243
| 135,623,349
| 26,663,376
| 125.147
|
CCC1=NNC(=S)N1/N=C/C2=CC(=C(C(=C2)Br)O)OC
| 357.23
|
C12H13BrN4O2S
| 102
| 2.4
| 20
| 2
| 5
| 4
| 1
| 9.2825
| 9.2842
| 0.231301
| 0.003021
| 6.7378
| 8.7355
| -0.462036
| -0.034513
| 4.15998
| 0.00089
| 7.1423
| 10.6655
| 0.279484
| -0.06249
| 4.461
| 6.8167
| -0.659583
| -0.15505
| 3.6712
| 6.1325
| -0.67193
| -0.320362
| 417.295462
| 1.899661
| 2.297789
| 0.030163
| 0.36
| 0.39
| 0.06
| 0.03
| 0.12
| 0.03
| 0
| 0
| 40.35
| 3.67
| 8.96
| 8.97
| 15.68
| 22.37
| 0
| 0
| 1.377675
| 1.062813
| 1.601054
| 1.564613
| 1.945495
| 1.739177
| 1.215134
| 1.11157
| 0.04
|
244
| 135,616,991
| 49,735,010
| 178.082
|
C1C(OC2=CC=CC=C2O1)C(=O)NCC(=O)N/N=C/C3=CC(=C(C(=C3)Br)O)Br
| 513.1
|
C18H15Br2N3O5
| 109
| 3
| 28
| 3
| 6
| 5
| 1
| 11.6833
| 12.715
| 0.233857
| 0.380572
| 14.2623
| 15.4623
| 0.313235
| 0.253985
| 1.028069
| 0.003044
| 12.2293
| 14.1378
| -0.327905
| -0.429972
| 6.4981
| 8.5556
| 0.098009
| 0.32235
| 3.1252
| 4.8558
| 0.057222
| -0.026659
| 46.180371
| 0.089643
| 0.134216
| 0.060698
| 0.42
| 0.35
| 0.12
| 0
| 0.07
| 0.05
| 0
| 0
| 42.13
| 2.95
| 15.59
| 0
| 8.19
| 31.14
| 0
| 0
| 0.819174
| 0.822323
| 1.881981
| 1.652462
| 3.913126
| 2.911528
| 2.079259
| 1.761934
| 0.079
|
245
| 135,616,988
| 49,734,628
| 51.8145
|
C1=CC=C(C=C1)C(=O)NC(C2=NNC(=O)C3=CC=CC=C32)C(=O)N/N=C/C4=C(C=CC(=C4)[N+](=O)[O-])O
| 486.4
|
C24H18N6O6
| 178
| 2.7
| 36
| 4
| 8
| 6
| 1
| 15.6002
| 15.6002
| -0.084344
| -0.072586
| 7.5209
| 10.765
| -0.480231
| -0.11852
| 76.291127
| 0.065597
| 12.6915
| 14.5225
| 0.7899
| 0.61653
| 9.3133
| 11.1722
| 0.412879
| 0.407292
| 3.9188
| 6.3993
| 0.121186
| 0.101047
| 71.27992
| 0.143023
| 0.349358
| 0.244442
| 0.44
| 0.33
| 0.11
| 0
| 0.11
| 0
| 0
| 0
| 59.26
| 3.73
| 19.73
| 0
| 17.28
| 0
| 0
| 0
| 2.074246
| 1.449159
| 1.362729
| 1.299878
| 3.238619
| 2.269389
| 2.376569
| 1.745847
| 0.048
|
246
| 135,616,980
| 49,733,396
| 153.52
|
CCN1C(=C([C@@H](NC1=NCCC2=CN=CC=C2)C3=CC=CC=C3)C(=O)OC)C
| 378.5
|
C22H26N4O2
| 66.8
| 2.6
| 28
| 1
| 4
| 7
| 1
| 7.8084
| 7.8084
| 0.322542
| 0.076467
| 13.1937
| 13.1937
| -0.4192
| -0.392487
| 0
| 0.000004
| 10.9353
| 12.3072
| -0.3394
| -0.191428
| 6.6585
| 8.2856
| 0.100902
| -0.109712
| 4.0799
| 5.9364
| 0.494148
| 0.316117
| 17.173678
| 0.039223
| 0.056703
| 0.192095
| 0.41
| 0.48
| 0.04
| 0
| 0.07
| 0
| 0
| 0
| 69.82
| 6.92
| 8.45
| 0
| 14.8
| 0
| 0
| 0
| 0.591828
| 0.591828
| 1.642307
| 1.485372
| 2.680286
| 2.073176
| 1.632025
| 1.395728
| 0.053
|
247
| 135,616,151
| 49,673,643
| 181.698
|
C1=CC=C2C(=C1)C=CC(=C2/C=N/NC3=CC(=C(C=C3)Cl)C(=O)O)O
| 340.8
|
C18H13ClN2O3
| 81.9
| 4.6
| 24
| 3
| 5
| 4
| 1
| 9.0686
| 10.1026
| 0.074967
| 0.25457
| 11.2629
| 11.8673
| 0.400851
| 0.218627
| 0.193183
| 0.000693
| 11.1826
| 13.8733
| 0.262093
| 0.061417
| 4.6963
| 6.7369
| -0.253149
| -0.190337
| 1.444
| 2.7943
| -0.285358
| -0.535271
| 54.96761
| 0.591757
| 0.559588
| 0.091123
| 0.49
| 0.35
| 0.08
| 0
| 0.05
| 0
| 0.03
| 0
| 63.45
| 3.85
| 14.09
| 0
| 8.22
| 0
| 10.4
| 0
| 0.805175
| 0.851297
| 2.381151
| 2.0593
| 7.744183
| 4.964857
| 3.252285
| 2.410944
| 0.054
|
248
| 135,615,752
| 26,670,459
| 144.959
|
CC1=C(C2=CC=CC=C2N1)/C=N/NC3=CC=CC(=C3)C(=O)O
| 293.32
|
C17H15N3O2
| 77.5
| 3.6
| 22
| 3
| 4
| 4
| 1
| 11.3714
| 12.5474
| 0.034307
| -0.006724
| 7.8951
| 7.8951
| -0.292761
| -0.170558
| 0.173122
| 0.001133
| 11.3091
| 14.2522
| -0.340823
| -0.340724
| 6.0875
| 7.5102
| -0.430908
| -0.120911
| 0.0013
| 1.7745
| 0.020765
| 0.011143
| 55.12545
| 0.205977
| 0.427965
| 0.014672
| 0.46
| 0.41
| 0.05
| 0
| 0.08
| 0
| 0
| 0
| 69.61
| 5.15
| 10.91
| 0
| 14.33
| 0
| 0
| 0
| 1.440311
| 1.589264
| 1.857758
| 1.897712
| 8,699.307692
| 8.031671
| 4,682.692308
| 4.232291
| 0.056
|
249
| 135,615,569
| 49,669,411
| 121.281
|
CC\1=NOC(=O)/C1=C/C2=CC(=C(C=C2)O)Cl
| 237.64
|
C11H8ClNO3
| 58.9
| 2.5
| 16
| 1
| 4
| 1
| 1
| 5.1046
| 7.2843
| 0.15488
| 0.021418
| 5.3679
| 6.7929
| 0.072151
| 0.018007
| 20.413978
| 0.148145
| 6.5323
| 8.7587
| -0.140518
| 0.034512
| 3.075
| 5.1731
| 1.295516
| 0.462068
| 2.5419
| 4.7344
| 0.342938
| -0.047058
| 104.890935
| 1.416715
| 0.482325
| 3.115084
| 0.46
| 0.33
| 0.12
| 0
| 0.04
| 0
| 0.04
| 0
| 55.6
| 3.39
| 20.2
| 0
| 5.89
| 0
| 14.92
| 0
| 0.950949
| 1.07234
| 2.124325
| 1.693124
| 2.569849
| 1.850013
| 1.209725
| 1.092662
| 0.084
|
250
| 135,615,365
| 26,670,654
| 154.631
|
COC1=C/C(=C/C2=C(C(=C3N2C=CC=C3)C#N)O)/C=CC1=O
| 292.29
|
C17H12N2O3
| 74.7
| 3.4
| 22
| 1
| 4
| 2
| 1
| 8.9099
| 10.0855
| -0.218207
| -0.176572
| 9.6028
| 10.7437
| -0.34171
| -0.135867
| 1.265042
| 0.001312
| 9.692
| 11.6114
| 0.281546
| 0.174666
| 5.1196
| 7.2596
| -0.390047
| 0.016419
| 2.2401
| 3.8818
| 0.209411
| 0.072471
| 45.472217
| 0.064278
| 0.141989
| 0.040945
| 0.5
| 0.35
| 0.09
| 0
| 0.06
| 0
| 0
| 0
| 69.86
| 4.14
| 16.42
| 0
| 9.58
| 0
| 0
| 0
| 0.927844
| 0.938736
| 1.893117
| 1.599455
| 4.326593
| 2.991241
| 2.285434
| 1.870163
| 0.057
|
251
| 135,615,348
| 26,724,437
| 148.107
|
CC1=C(C=C(C=C1)S(=O)(=O)N/N=C/C2=C(C=C(C=C2)O)O)[N+](=O)[O-]
| 351.34
|
C14H13N3O6S
| 153
| 2
| 24
| 3
| 8
| 4
| 1
| 10.1397
| 11.1802
| -0.010876
| -0.15676
| 9.7502
| 11.8528
| 0.013385
| 0.014935
| 10.910419
| 0.060427
| 9.2254
| 11.3964
| -0.094612
| -0.337061
| 3.8692
| 6.933
| -0.05575
| 0.107821
| 2.5556
| 4.9465
| 0.354204
| 0.126885
| 252.908424
| 0.78639
| 0.889165
| 0.968063
| 0.38
| 0.35
| 0.16
| 0.03
| 0.08
| 0
| 0
| 0
| 47.86
| 3.73
| 27.32
| 9.13
| 11.96
| 0
| 0
| 0
| 1.039948
| 0.943254
| 2.384317
| 1.643791
| 3.609876
| 2.303932
| 1.514008
| 1.401597
| 0.047
|
252
| 135,615,259
| 49,725,090
| 173.882
|
CC\1=NOC(=O)/C1=C/C2=CC(=C(C(=C2)Cl)O)OC
| 267.66
|
C12H10ClNO4
| 68.1
| 2.5
| 18
| 1
| 5
| 2
| 1
| 6.5376
| 7.2974
| 0.669162
| 0.493789
| 6.7303
| 8.7274
| 0.291371
| 0.214567
| 6.229196
| 0.051417
| 6.7141
| 8.8089
| -0.219151
| -0.217579
| 4.3954
| 6.6511
| -0.839553
| -0.235013
| 2.9616
| 4.9891
| -1.06248
| -0.231458
| 91.78454
| 0.041854
| 0.023431
| 0.000475
| 0.43
| 0.36
| 0.14
| 0
| 0.04
| 0
| 0.04
| 0
| 53.85
| 3.77
| 23.91
| 0
| 5.23
| 0
| 13.24
| 0
| 0.971368
| 0.836148
| 1.527529
| 1.324428
| 2.267052
| 1.765629
| 1.48413
| 1.333126
| 0.071
|
253
| 135,615,039
| 26,669,736
| 52.197
|
C1CC1C(=O)N/N=C/C2=C(C(=CC(=C2)Cl)[N+](=O)[O-])O
| 283.67
|
C11H10ClN3O4
| 108
| 2.3
| 19
| 2
| 5
| 3
| 1
| 7.9092
| 8.9485
| 0.271078
| 0.271823
| 8.7642
| 10.8668
| 0.364613
| 0.132243
| 10.895582
| 0.115282
| 9.6874
| 11.8042
| -0.369864
| -0.097929
| 2.6029
| 5.6785
| 0.329891
| 0.040556
| 1.6109
| 3.0202
| -0.951101
| -0.370417
| 84.183361
| 1.013748
| 0.004168
| 0.617243
| 0.38
| 0.34
| 0.14
| 0
| 0.1
| 0
| 0.03
| 0
| 46.58
| 3.55
| 22.56
| 0
| 14.81
| 0
| 12.5
| 0
| 0.902444
| 0.823471
| 3.721772
| 2.078753
| 6.013657
| 3.908417
| 1.615805
| 1.880173
| 0.068
|
254
| 135,614,927
| 49,678,229
| 138.013
|
COC1=CC(=C(C=C1)O)/C=N/N2CCCCC2
| 234.29
|
C13H18N2O2
| 45.1
| 2.6
| 17
| 1
| 4
| 3
| 1
| 9.0871
| 9.0888
| -0.097004
| 0.023698
| 7.5071
| 7.5071
| -0.154586
| -0.069451
| 0
| 0
| 10.5097
| 11.9145
| -0.165458
| 0.14077
| 3.6744
| 6.6228
| 0.016762
| 0.459528
| 2.3694
| 3.9546
| 0.148263
| 0.078642
| 43.109197
| 0.029771
| 0.011943
| 0.096589
| 0.37
| 0.51
| 0.06
| 0
| 0.06
| 0
| 0
| 0
| 66.64
| 7.74
| 13.66
| 0
| 11.96
| 0
| 0
| 0
| 1.210467
| 1.210694
| 2.860249
| 1.799013
| 4.435596
| 3.012821
| 1.550772
| 1.674708
| 0.083
|
255
| 135,614,586
| 26,724,353
| 109.812
|
C/C(=N\NC1=CC(=CC=C1)[N+](=O)[O-])/C2=C(C=CC(=C2)F)O
| 289.26
|
C14H12FN3O3
| 90.4
| 3.3
| 21
| 2
| 6
| 3
| 1
| 6.4866
| 9.8664
| -0.258902
| -0.315397
| 9.7579
| 9.7579
| 0.010219
| -0.164801
| 97.556148
| 0.478324
| 9.6953
| 12.9811
| 0.131061
| 0.147425
| 4.3989
| 6
| -0.406517
| -0.080033
| 1.8046
| 4
| -0.243848
| -0.382358
| 133.39713
| 0.386952
| 1.189745
| 0.088137
| 0.42
| 0.36
| 0.09
| 0
| 0.09
| 0
| 0
| 0.03
| 58.13
| 4.18
| 16.59
| 0
| 14.53
| 0
| 0
| 6.57
| 0.664754
| 1.011119
| 2.204028
| 2.163517
| 5.372548
| 3.245275
| 2.437604
| 1.5
| 0.04
|
256
| 135,614,293
| 56,319,822
| 150.789
|
C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)C(=O)N/N=C/C3=CC(=C(C=C3)O)O
| 389.4
|
C18H19N3O5S
| 128
| 1.8
| 27
| 3
| 7
| 5
| 1
| 14.0525
| 15.0918
| 0.284317
| 0.342496
| 9.2844
| 10.4844
| 0.699381
| 0.333428
| 1.047575
| 0.024628
| 11.8988
| 14.4583
| -0.401683
| -0.543926
| 5.8249
| 7.6522
| -0.20352
| 0.113956
| 2.7842
| 5.5451
| 1.283171
| 0.347313
| 166.736749
| 0.219889
| 6.596507
| 3.063356
| 0.39
| 0.41
| 0.11
| 0.02
| 0.07
| 0
| 0
| 0
| 55.52
| 4.92
| 20.54
| 8.23
| 10.79
| 0
| 0
| 0
| 1.51356
| 1.439453
| 2.042748
| 1.88943
| 4.273687
| 2.607401
| 2.092127
| 1.379993
| 0.056
|
257
| 135,614,214
| 49,674,414
| 127.301
|
CCN(CC)C1=CC(=C(C=C1)/C=N/N2C(CCCC2C)C)O
| 303.4
|
C18H29N3O
| 39.1
| 4.3
| 22
| 1
| 4
| 5
| 1
| 11.4287
| 11.4287
| 0.119728
| 0.200922
| 9.613
| 9.613
| 0.154083
| 0.159071
| 0
| 0
| 11.0407
| 12.7399
| 0.033273
| 0.134219
| 4.068
| 6.0834
| 0.301076
| 0.108245
| 4.0765
| 5.8179
| 0.732829
| 0.424425
| 35.563835
| 0.131246
| 0.121469
| 0.371472
| 0.35
| 0.57
| 0.02
| 0
| 0.06
| 0
| 0
| 0
| 71.25
| 9.63
| 5.27
| 0
| 13.85
| 0
| 0
| 0
| 1.18888
| 1.18888
| 2.714036
| 2.094207
| 2.708377
| 2.189776
| 0.997915
| 1.045635
| 0.083
|
258
| 135,613,834
| 49,647,395
| 183.97
|
COC1=CC=CC(=C1O)/C=N/N2C(=NNC2=S)COC3=CC=CC=C3
| 356.4
|
C17H16N4O3S
| 111
| 2.9
| 25
| 2
| 6
| 6
| 1
| 10.1904
| 11.1941
| 0.080826
| 0.107946
| 10.403
| 10.403
| -0.35255
| -0.619821
| 0.066916
| 0.000428
| 7.8836
| 8.8544
| 0.275619
| 0.427508
| 7.9638
| 10.2762
| -0.139547
| -0.1757
| 2.5975
| 4.6222
| -0.24726
| 0.003814
| 20.658882
| 0.058941
| 0.005393
| 0.131145
| 0.41
| 0.39
| 0.07
| 0.02
| 0.1
| 0
| 0
| 0
| 57.29
| 4.53
| 13.47
| 9
| 15.72
| 0
| 0
| 0
| 0.979564
| 1.076045
| 0.989929
| 0.861641
| 3.035072
| 1.915625
| 3.065948
| 2.223227
| 0.034
|
259
| 135,613,601
| 57,267,443
| 152.607
|
C1=CC=C(C(=C1)C\2=NOC(=O)/C2=C\C3=C(C(=CC=C3)[N+](=O)[O-])O)[N+](=O)[O-]
| 355.26
|
C16H9N3O7
| 151
| 3.7
| 26
| 1
| 8
| 2
| 1
| 9.4432
| 9.4432
| 0.164319
| 0.352085
| 5.9769
| 8.8934
| -0.340288
| -0.348369
| 40.279171
| 0.170778
| 9.1549
| 11.2363
| 0.080292
| 0.121111
| 4.7598
| 6.2943
| 0.573423
| 0.412286
| 3.2137
| 4.7226
| -0.539288
| -0.441178
| 23.225539
| 0.105573
| 0.047902
| 0.035345
| 0.46
| 0.26
| 0.2
| 0
| 0.09
| 0
| 0
| 0
| 54.09
| 2.55
| 31.52
| 0
| 11.83
| 0
| 0
| 0
| 1.579949
| 1.061821
| 1.923379
| 1.785155
| 2.84871
| 2.379261
| 1.481097
| 1.332804
| 0.058
|
260
| 135,613,411
| 49,680,363
| 223.498
|
COC1=CC(=CC(=C1O)[N+](=O)[O-])/C=C/2\CCCC3=C(C4=CC=CC=C4N=C23)C(=O)O
| 406.4
|
C22H18N2O6
| 125
| 4.5
| 30
| 2
| 7
| 3
| 1
| 10.4019
| 12.7346
| 0.317066
| 0.085999
| 11.0989
| 11.707
| 0.560689
| 0.229425
| 12.844668
| 0.214089
| 11.0156
| 13.6838
| -0.171461
| -0.012701
| 5.848
| 7.7728
| -0.187829
| -0.305366
| 4.3084
| 7.098
| -1.584396
| -0.564152
| 205.254103
| 0.270575
| 0.057657
| 0.036495
| 0.46
| 0.38
| 0.12
| 0
| 0.04
| 0
| 0
| 0
| 65.02
| 4.46
| 23.62
| 0
| 6.89
| 0
| 0
| 0
| 0.937201
| 1.087777
| 1.883653
| 1.760472
| 2.556773
| 1.927839
| 1.357348
| 1.095069
| 0.058
|
261
| 135,613,375
| 47,200,569
| 164.723
|
C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3/C=N/NC(=S)N
| 324.4
|
C17H16N4OS
| 108
| 2.8
| 23
| 3
| 3
| 5
| 1
| 13.1357
| 13.9335
| 0.202725
| 0.020748
| 7.4913
| 7.4913
| 0.012633
| 0.158471
| 0.016876
| 0.000755
| 10.4227
| 12.5741
| -0.231547
| -0.348777
| 7.6609
| 10.3221
| -0.406954
| -0.162721
| 2.4353
| 4.3386
| -0.044753
| -0.026467
| 118.744049
| 0.288674
| 0.197592
| 0.141245
| 0.44
| 0.41
| 0.03
| 0.03
| 0.1
| 0
| 0
| 0
| 62.94
| 4.97
| 4.93
| 9.88
| 17.27
| 0
| 0
| 0
| 1.753461
| 1.859958
| 1.360506
| 1.218173
| 4.279842
| 2.898193
| 3.145773
| 2.379132
| 0.058
|
262
| 135,613,355
| 57,269,054
| 135.088
|
C1=CC(=C(C(=C1)[N+](=O)[O-])O)/C=C\2/C(=NOC2=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]
| 389.7
|
C16H8ClN3O7
| 151
| 4.4
| 27
| 1
| 8
| 2
| 1
| 9.4432
| 11.228
| 0.164319
| 0.378963
| 5.9769
| 9.9581
| -0.340288
| -0.493955
| 451.438995
| 2.11635
| 9.4698
| 11.9535
| 0.028156
| 0.050563
| 3.4202
| 6.5598
| 0.215212
| -0.028247
| 3.0034
| 4.6523
| -0.482261
| -0.36261
| 165.323866
| 1.781376
| 0.127741
| 0.887006
| 0.46
| 0.23
| 0.2
| 0
| 0.09
| 0
| 0.03
| 0
| 49.31
| 2.07
| 28.74
| 0
| 10.78
| 0
| 9.1
| 0
| 1.579949
| 1.127524
| 2.768785
| 1.822235
| 3.153027
| 2.569374
| 1.138776
| 1.410012
| 0.058
|
263
| 135,608,138
| 49,672,668
| 138.371
|
COC1=CC(=CC(=C1O)[N+](=O)[O-])/C=N/N2CCCCC2
| 279.29
|
C13H17N3O4
| 90.9
| 3
| 20
| 1
| 6
| 3
| 1
| 6.2448
| 7.2774
| 0.599019
| 0.503982
| 9.7503
| 10.9503
| 0.281252
| 0.454547
| 1.030359
| 0.002809
| 9.2304
| 11.9847
| -0.279048
| -0.018577
| 4.7209
| 7.1268
| -1.248288
| -0.597475
| 2.3691
| 3.7117
| -0.063658
| 0.002082
| 79.153644
| 0.061148
| 0.068754
| 0.004956
| 0.35
| 0.46
| 0.11
| 0
| 0.08
| 0
| 0
| 0
| 55.91
| 6.14
| 22.91
| 0
| 15.05
| 0
| 0
| 0
| 0.640473
| 0.664585
| 1.95522
| 1.681638
| 3.896163
| 3.228898
| 1.992698
| 1.920091
| 0.063
|
264
| 135,608,084
| 49,680,757
| 114.186
|
CCOC1=C(C=CC(=C1)/C=C/2\CCN3C2=NC4=C(C3=O)C=CC(=C4)Cl)O
| 368.8
|
C20H17ClN2O3
| 62.1
| 3.6
| 26
| 1
| 4
| 3
| 1
| 11.4843
| 13.6991
| 0.303072
| 0.169767
| 9.8648
| 11.0648
| 0.850469
| 0.643521
| 16.721419
| 0.171983
| 12.5917
| 14.3093
| -0.03033
| -0.151917
| 5.712
| 7.7106
| -0.321788
| -0.188939
| 3.1478
| 4.6293
| 0.020012
| 0.064311
| 25.864205
| 0.082088
| 0.049492
| 0.03088
| 0.47
| 0.4
| 0.07
| 0
| 0.05
| 0
| 0.02
| 0
| 65.13
| 4.65
| 13.01
| 0
| 7.6
| 0
| 9.61
| 0
| 1.16417
| 1.238079
| 2.204429
| 1.855796
| 4.000159
| 3.091029
| 1.814601
| 1.665608
| 0.052
|
265
| 135,607,695
| 26,670,661
| 147.121
|
C1COCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=S)N/N=C/C3=C(C(=CC(=C3)Cl)[N+](=O)[O-])O
| 500
|
C18H18ClN5O6S2
| 190
| 2.6
| 32
| 3
| 9
| 5
| 1
| 10.3653
| 11.4046
| -0.144312
| -0.065684
| 16.5237
| 18.6263
| -0.02453
| -0.055504
| 10.895582
| 0.041689
| 14.6051
| 17.1223
| -0.102381
| -0.215909
| 4.1161
| 7.4109
| 0.154068
| 0.062276
| 3.6422
| 5.7294
| -0.697608
| -0.223289
| 299.655113
| 1.933909
| 0.175852
| 0.61453
| 0.36
| 0.36
| 0.12
| 0.04
| 0.1
| 0
| 0.02
| 0
| 43.24
| 3.63
| 19.2
| 12.83
| 14.01
| 0
| 7.09
| 0
| 0.627299
| 0.612285
| 3.548286
| 2.310421
| 4.009967
| 2.988498
| 1.130114
| 1.293486
| 0.055
|
266
| 135,603,851
| 49,670,783
| 109.53
|
C1=CC=C2C(=C1)C(=CN2)/C=N/NC3=CC=C(C=C3)C(=O)O
| 279.29
|
C16H13N3O2
| 77.5
| 3.4
| 21
| 3
| 4
| 4
| 1
| 12.323
| 13.1179
| 0.117762
| 0.10932
| 7.8951
| 8.2087
| -0.081493
| 0.104378
| 0.025483
| 0.000074
| 12.9664
| 15.8385
| -0.124858
| -0.106341
| 3.2272
| 5.6993
| 0.081487
| -0.118364
| 0.0013
| 0.002
| -0.031762
| 0.338684
| 0.000025
| 1.104128
| 0.161794
| 0.173938
| 0.47
| 0.38
| 0.06
| 0
| 0.09
| 0
| 0
| 0
| 68.81
| 4.69
| 11.46
| 0
| 15.05
| 0
| 0
| 0
| 1.560842
| 1.598048
| 4.017848
| 2.779025
| 9,974.153846
| 7,919.25
| 2,482.461538
| 2,849.65
| 0.065
|
267
| 135,603,284
| 26,671,049
| 137.756
|
C1=CC=C2C(=C1)C(=C(S2)/C=N/C3=CC=CC=N3)O
| 254.31
|
C14H10N2OS
| 73.7
| 3.5
| 18
| 1
| 4
| 2
| 1
| 11.6369
| 11.6369
| 0.231082
| 0.140634
| 4.2056
| 5.035
| 0.191155
| -0.168791
| 0.021306
| 0.003682
| 11.1027
| 13.173
| -0.211418
| -0.073266
| 2.7154
| 5.0595
| 0.07102
| -0.114779
| 1.7925
| 3.2303
| -0.172692
| -0.263973
| 48.687311
| 0.303934
| 0.051027
| 0.255708
| 0.5
| 0.36
| 0.04
| 0.04
| 0.07
| 0
| 0
| 0
| 66.12
| 3.96
| 6.29
| 12.61
| 11.02
| 0
| 0
| 0
| 2.767001
| 2.311202
| 4.08879
| 2.603617
| 6.193975
| 4.077949
| 1.514868
| 1.566263
| 0.044
|
268
| 135,599,214
| 57,260,520
| 72.4071
|
CCCCN(CC1=NC2=CC=CC=C2C(=O)N1)C(=O)C3=NN(C(=O)C4=CC=CC=C43)C
| 417.5
|
C23H23N5O3
| 94.4
| 2.5
| 31
| 1
| 5
| 6
| 1
| 11.6887
| 11.6887
| -0.141823
| -0.047102
| 9.749
| 12.149
| 0.011333
| 0.004575
| 12.507661
| 0.051472
| 11.699
| 13.4031
| -0.343994
| -0.369317
| 8.2565
| 9.9543
| -0.371741
| -0.097417
| 3.3513
| 5.3269
| -0.222779
| -0.172988
| 32.670911
| 0.021774
| 0.073455
| 0.028987
| 0.43
| 0.43
| 0.06
| 0
| 0.09
| 0
| 0
| 0
| 66.17
| 5.55
| 11.5
| 0
| 16.78
| 0
| 0
| 0
| 1.198964
| 0.962112
| 1.416944
| 1.346463
| 3.490884
| 2.516116
| 2.463671
| 1.868685
| 0.054
|
269
| 135,594,431
| 49,725,128
| 144.734
|
C1=CC(=CC=C1N=NC2=C(NC3=C2C=C(C=C3)F)O)[N+](=O)[O-]
| 300.24
|
C14H9FN4O3
| 107
| 3.7
| 22
| 2
| 6
| 2
| 1
| 8.381
| 10.0633
| -0.054889
| -0.400362
| 8.7166
| 11.0369
| -0.251159
| -0.423846
| 36.271114
| 0.528425
| 9.8741
| 12.7989
| 0.139356
| 0.149694
| 3.9666
| 7.1576
| -0.308197
| 0.245686
| 2.4166
| 4.3361
| -0.001244
| -0.000707
| 320.938774
| 0.532878
| 0.45453
| 0.131895
| 0.45
| 0.29
| 0.1
| 0
| 0.13
| 0
| 0
| 0.03
| 56
| 3.02
| 15.99
| 0
| 18.66
| 0
| 0
| 6.33
| 0.961499
| 0.911787
| 2.489311
| 1.788155
| 4.085947
| 2.951708
| 1.641397
| 1.6507
| 0.043
|
270
| 135,592,665
| 26,671,497
| 111.28
|
C1OC2=C(O1)C=C(C(=C2)/C=N/NC3=NC4=CC=CC=C4C(=O)N3)[N+](=O)[O-]
| 353.29
|
C16H11N5O5
| 130
| 1.8
| 26
| 2
| 7
| 3
| 1
| 9.1021
| 11.4312
| 0.204839
| 0.152118
| 11.3691
| 12.5691
| -0.199648
| -0.135614
| 21.172621
| 0.090581
| 11.8569
| 13.5451
| 0.010163
| -0.105402
| 4.649
| 6.8
| -0.225546
| -0.095624
| 0.012
| 2.1952
| -0.779117
| -0.017414
| 62.851502
| 0.097843
| 0.017869
| 0.016508
| 0.43
| 0.3
| 0.14
| 0
| 0.14
| 0
| 0
| 0
| 54.4
| 3.14
| 22.64
| 0
| 19.82
| 0
| 0
| 0
| 0.8006
| 0.909468
| 2.550419
| 1.991926
| 988.075
| 6.170326
| 387.416667
| 3.097668
| 0.044
|
271
| 135,591,362
| 49,677,572
| 96.2346
|
COC1=CC(=CC(=C1O)OC)/C=N/S(=O)(=O)C2=CC=CC=C2
| 321.3
|
C15H15NO5S
| 93.6
| 2.4
| 22
| 1
| 6
| 5
| 1
| 8.8468
| 8.8468
| 0.273831
| 0.07384
| 9.7469
| 10.9469
| 0.270648
| 0.115215
| 0.195432
| 0.003726
| 11.2318
| 12.9336
| -0.12912
| -0.095634
| 5.2355
| 6.9733
| -0.51263
| -0.296428
| 2.4861
| 4.4322
| -0.310898
| -0.070023
| 33.124317
| 0.021435
| 0.028576
| 0.014571
| 0.41
| 0.41
| 0.14
| 0.03
| 0.03
| 0
| 0
| 0
| 56.07
| 4.71
| 24.89
| 9.98
| 4.36
| 0
| 0
| 0
| 0.907653
| 0.808156
| 2.145316
| 1.854732
| 4.517839
| 2.918099
| 2.105909
| 1.573327
| 0.033
|
272
| 135,591,260
| 56,321,668
| 118.66
|
COC1=C(C=C(C=C1)C2=CSC(=N2)NC(=O)CCCC3=NC4=CC=CC=C4C(=O)N3)OC
| 450.5
|
C23H22N4O4S
| 130
| 2.8
| 32
| 2
| 7
| 8
| 1
| 9.8329
| 10.3016
| 0.346322
| 0.245552
| 17.0519
| 18.2519
| 0.101526
| 0.050703
| 0.299214
| 0.002518
| 18.0752
| 19.456
| 0.063684
| 0.0499
| 6.0914
| 8.1206
| 0.076244
| 0.040679
| 3.4442
| 5.5647
| 0.183232
| 0.004199
| 35.301066
| 0.06686
| 0.137222
| 0.300609
| 0.43
| 0.41
| 0.07
| 0.02
| 0.07
| 0
| 0
| 0
| 61.32
| 4.92
| 14.21
| 7.12
| 12.44
| 0
| 0
| 0
| 0.576645
| 0.564412
| 2.967331
| 2.395882
| 5.248011
| 3.496325
| 1.768596
| 1.459306
| 0.052
|
273
| 135,591,214
| 49,674,449
| 84.8091
|
COC1=C(C(=CC(=C1)/C=C/2\CCCC3=C(C4=CC=CC=C4N=C23)C(=O)O)Cl)O
| 395.8
|
C22H18ClNO4
| 79.7
| 4.7
| 28
| 2
| 5
| 3
| 1
| 10.4019
| 11.4432
| 0.317066
| 0.140777
| 11.0989
| 11.707
| 0.560689
| 0.282703
| 0.201226
| 0.009171
| 11.3597
| 13.7801
| -0.200655
| -0.106822
| 5.775
| 7.7718
| 0.005187
| -0.225172
| 3.4954
| 5.8893
| -0.67422
| -0.105844
| 133.861422
| 0.342566
| 0.072356
| 0.11311
| 0.48
| 0.39
| 0.09
| 0
| 0.02
| 0
| 0.02
| 0
| 66.75
| 4.58
| 16.17
| 0
| 3.54
| 0
| 8.96
| 0
| 0.937201
| 0.977466
| 1.967048
| 1.77309
| 3.2499
| 2.339854
| 1.652171
| 1.319647
| 0.058
|
274
| 135,591,178
| 26,669,683
| 64.9033
|
CC1=NN=C(NC1=O)N/N=C/C2=C(N(C(=O)C3=CC=CC=C32)C4=CC=CC(=C4)C(F)(F)F)O
| 456.4
|
C21H15F3N6O3
| 119
| 2.4
| 33
| 3
| 9
| 4
| 1
| 10.3988
| 11.4389
| 0.198094
| 0.262578
| 11.8725
| 12.0167
| 0.879629
| 0.548134
| 0.087733
| 0.000832
| 12.3995
| 14.0871
| 0.990951
| 0.498816
| 9.3686
| 11.2898
| -0.220026
| -0.326214
| 2.6438
| 4.2562
| 0.251676
| 0.070459
| 27.329379
| 0.408535
| 0.343907
| 0.154371
| 0.44
| 0.31
| 0.06
| 0
| 0.12
| 0
| 0
| 0.06
| 55.27
| 3.31
| 10.52
| 0
| 18.41
| 0
| 0
| 12.49
| 0.875873
| 0.951917
| 1.323517
| 1.247772
| 4.69003
| 3.309783
| 3.543611
| 2.652554
| 0.049
|
275
| 135,590,910
| 26,661,977
| 148.453
|
CN1C2=C(N=C1N/N=C/C3=C(N(C(=S)NC3=O)C4CCCCC4)O)N(C(=O)N(C2=O)C)C
| 460.5
|
C19H24N8O4S
| 167
| 1.3
| 32
| 3
| 8
| 4
| 1
| 11.9912
| 12.7309
| -0.403283
| -0.223224
| 11.395
| 11.7629
| -0.21162
| -0.419666
| 0.020808
| 0.000112
| 15.7101
| 17.2752
| -0.195243
| -0.167538
| 5.5301
| 7.088
| 0.373304
| 0.459503
| 2.7751
| 4.7806
| 0.915419
| 0.627061
| 23.911602
| 0.018925
| 0.183106
| 0.161906
| 0.34
| 0.43
| 0.07
| 0.02
| 0.14
| 0
| 0
| 0
| 49.56
| 5.25
| 13.9
| 6.96
| 24.33
| 0
| 0
| 0
| 1.052321
| 1.082293
| 2.840835
| 2.437246
| 5.661093
| 3.613605
| 1.992757
| 1.482659
| 0.048
|
276
| 135,590,791
| 49,648,124
| 137.113
|
COC1=CC2=C(C=C1)C(=CN2)/C=N/NC3=CC=C(C=C3)C(=O)O
| 309.32
|
C17H15N3O3
| 86.7
| 3.2
| 23
| 3
| 5
| 5
| 1
| 13.6326
| 14.4275
| 0.127164
| 0.102047
| 9.0738
| 9.3874
| -0.011583
| 0.065565
| 0.025483
| 0.000103
| 15.0421
| 17.9004
| -0.091641
| -0.088895
| 3.186
| 5.6493
| 0.202014
| 0.071848
| 0.0014
| 1.8198
| -0.052804
| 0.004085
| 163.918918
| 0.962543
| 0.344411
| 0.281321
| 0.45
| 0.39
| 0.08
| 0
| 0.08
| 0
| 0
| 0
| 66.01
| 4.89
| 15.52
| 0
| 13.58
| 0
| 0
| 0
| 1.502414
| 1.536901
| 4.721312
| 3.168605
| 10,744.357143
| 9.836466
| 2,275.714286
| 3.104352
| 0.065
|
277
| 135,590,381
| 49,715,842
| 123.601
|
C1OC2=C(O1)C=C(C=C2)C(=O)NCC(=O)N/N=C/C3=C(C=CC(=C3)Br)O
| 420.2
|
C17H14BrN3O5
| 109
| 2.3
| 26
| 3
| 6
| 5
| 1
| 11.4561
| 12.4884
| 0.266269
| 0.314404
| 14.2412
| 14.2412
| 0.220723
| 0.225977
| 0.079203
| 0.000172
| 14.8121
| 16.5013
| -0.107477
| -0.068634
| 3.5089
| 6.3617
| 0.468367
| 0.444278
| 2.9369
| 4.7326
| 0.396026
| 0.150215
| 74.881125
| 0.341463
| 0.122675
| 0.649874
| 0.42
| 0.35
| 0.12
| 0
| 0.08
| 0.02
| 0
| 0
| 48.59
| 3.36
| 19.04
| 0
| 10
| 19.01
| 0
| 0
| 0.804434
| 0.87692
| 4.221294
| 2.593851
| 5.043447
| 3.48673
| 1.194763
| 1.344229
| 0.052
|
278
| 135,589,670
| 26,658,580
| 64.886
|
COC1=CC=CC(=C1O)/C=N/N2C(=NN=N2)N
| 234.22
|
C9H10N6O2
| 111
| 0.6
| 17
| 2
| 7
| 3
| 1
| 10.1904
| 11.1941
| -0.704249
| -0.032511
| 3
| 4.786
| 0.615912
| 0.160049
| 4.83939
| 0.103315
| 8.8071
| 10.3953
| -0.798545
| -0.091416
| 3.4609
| 5.7309
| 0.014183
| -0.183465
| 0.5681
| 1.7818
| -0.233643
| -0.167642
| 19.146297
| 0.092828
| 0.000442
| 0.144809
| 0.33
| 0.37
| 0.07
| 0
| 0.22
| 0
| 0
| 0
| 46.15
| 4.3
| 13.66
| 0
| 35.88
| 0
| 0
| 0
| 3.3968
| 2.338926
| 2.544743
| 1.813904
| 15.502728
| 5.834156
| 6.092061
| 3.216354
| 0.048
|
279
| 135,588,593
| 49,821,286
| 37.6238
|
CC(=O)C1=CC=C(C=C1)NC(=O)CC2C(=O)N/C(=N\N=C3CCCCCC3)/S2
| 400.5
|
C20H24N4O3S
| 125
| 2.6
| 28
| 2
| 6
| 5
| 1
| 10.7772
| 10.7772
| -0.596335
| -0.780826
| 15.7251
| 15.7251
| -0.19874
| -0.383837
| 0
| 0.000005
| 17.505
| 19.486
| 0.029517
| -0.21891
| 5.0533
| 7.0779
| -0.085132
| -0.012789
| 2.9839
| 4.8022
| -0.350853
| -0.184121
| 53.183693
| 0.231454
| 0.148549
| 0.048321
| 0.38
| 0.46
| 0.06
| 0.02
| 0.08
| 0
| 0
| 0
| 59.98
| 6.04
| 11.98
| 8.01
| 13.99
| 0
| 0
| 0
| 0.68535
| 0.68535
| 3.464073
| 2.753076
| 5.866483
| 4.057724
| 1.693522
| 1.473887
| 0.066
|
280
| 135,584,609
| 49,669,640
| 199.66
|
CC1=C(C(=C2C3=C(C(=O)NN=N3)SC2=N1)COC)Br
| 341.19
|
C11H9BrN4O2S
| 104
| 2.7
| 19
| 1
| 6
| 2
| 1
| 7.216
| 8.48
| 0.487157
| 0.255326
| 6.2827
| 7.4827
| 1.01385
| 0.6931
| 1.834601
| 0.066267
| 7.1102
| 8.9795
| -0.572273
| -0.517709
| 6.5543
| 8.0417
| 0.879696
| 0.162959
| 1.0471
| 2.8117
| 0.529847
| 0.35859
| 24.071664
| 0.402138
| 0.109511
| 0.557998
| 0.39
| 0.32
| 0.07
| 0.04
| 0.14
| 0.04
| 0
| 0
| 38.72
| 2.66
| 9.38
| 9.4
| 16.42
| 23.42
| 0
| 0
| 1.148551
| 1.133281
| 1.084815
| 1.116617
| 6.790373
| 3.19362
| 6.259479
| 2.860085
| 0.046
|
281
| 135,584,490
| 56,323,177
| 45.2415
|
C1=CC=C(C=C1)C(=O)COC(=O)CCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 372.4
|
C18H16N2O5S
| 110
| 1.8
| 26
| 1
| 6
| 7
| 1
| 14.7364
| 14.7364
| -0.023757
| 0.17916
| 11.3521
| 11.9199
| 0.064465
| -0.096236
| 0.002193
| 0.000223
| 13.4315
| 15.3386
| 0.071562
| 0.20855
| 5.6248
| 7.6178
| -0.233595
| 0.203178
| 2.6141
| 4.6527
| -1.059648
| -0.450566
| 60.037911
| 0.015403
| 0.009528
| 0.001827
| 0.43
| 0.38
| 0.12
| 0.02
| 0.05
| 0
| 0
| 0
| 58.06
| 4.33
| 21.48
| 8.61
| 7.52
| 0
| 0
| 0
| 1.298121
| 1.236286
| 2.387907
| 2.013521
| 5.138097
| 3.296709
| 2.151716
| 1.637286
| 0.065
|
282
| 135,583,711
| 57,259,212
| 104.604
|
C1CCN(C1)C2=C(C=C(C=C2)Cl)NC(=O)CCC3=NC4=CC=CC=C4C(=O)N3
| 396.9
|
C21H21ClN4O2
| 73.8
| 2.7
| 28
| 2
| 4
| 5
| 1
| 11.6917
| 12.731
| 0.112675
| 0.075817
| 11.5526
| 12.7526
| -0.046996
| -0.035474
| 1.047575
| 0.004619
| 6.6093
| 7.5333
| 0.103992
| 0.121129
| 6.4171
| 8.9217
| -0.588644
| -0.036626
| 6.1017
| 8.1858
| 0.794043
| 0.425162
| 23.262576
| 0.005336
| 0.17154
| 0.249915
| 0.43
| 0.43
| 0.04
| 0
| 0.08
| 0
| 0.02
| 0
| 63.55
| 5.33
| 8.06
| 0
| 14.12
| 0
| 8.93
| 0
| 1.012041
| 0.998306
| 1.029951
| 0.844379
| 1.08319
| 0.920289
| 1.051691
| 1.0899
| 0.056
|
283
| 135,583,703
| 57,267,407
| 70.1861
|
C/C(=N\NC1=NC=C(C=C1)S(=O)(=O)N2CCCCC2)/C3=CC=C(C=C3)O
| 374.5
|
C18H22N4O3S
| 103
| 2.7
| 26
| 2
| 7
| 5
| 1
| 9.0878
| 9.0878
| -0.151654
| -0.001106
| 14.2591
| 15.4591
| 0.02364
| -0.18474
| 0.195432
| 0.005058
| 12.643
| 14.6766
| 0.017714
| 0.291402
| 4.9126
| 6.8899
| 0.155548
| 0.100415
| 3.2737
| 5.7478
| -0.559634
| -0.138739
| 98.971624
| 0.072398
| 0.029589
| 0.088536
| 0.38
| 0.46
| 0.06
| 0.02
| 0.08
| 0
| 0
| 0
| 57.74
| 5.92
| 12.82
| 8.56
| 14.96
| 0
| 0
| 0
| 0.637333
| 0.587861
| 2.573586
| 2.130162
| 3.861991
| 2.553429
| 1.500626
| 1.198702
| 0.065
|
284
| 135,583,054
| 56,318,440
| 57.5408
|
C1=CC=C2C(=C1)C(=NCCC(=O)OCC(=O)C3=CC=C(C=C3)F)NS2(=O)=O
| 390.4
|
C18H15FN2O5S
| 110
| 1.9
| 27
| 1
| 7
| 7
| 1
| 14.7364
| 15.912
| -0.023757
| 0.191999
| 11.3521
| 11.9199
| 0.064465
| -0.030024
| 0.324077
| 0.000365
| 13.3988
| 15.508
| 0.087917
| 0.231766
| 5.7968
| 7.8039
| -0.098091
| 0.284213
| 2.551
| 4.541
| -0.767961
| -0.306833
| 70.9708
| 0.029378
| 0.02265
| 0.004943
| 0.43
| 0.36
| 0.12
| 0.02
| 0.05
| 0
| 0
| 0.02
| 55.38
| 3.87
| 20.49
| 8.21
| 7.18
| 0
| 0
| 4.87
| 1.298121
| 1.334911
| 2.311413
| 1.987212
| 5.252372
| 3.415107
| 2.272364
| 1.718542
| 0.066
|
285
| 135,583,046
| 56,320,215
| 71.4924
|
CC1=CC(=C(C=C1)C)COC(=O)CCN=C2C3=CC=CC=C3S(=O)(=O)N2
| 372.4
|
C19H20N2O4S
| 93.2
| 2.6
| 26
| 1
| 5
| 6
| 1
| 12.5954
| 12.5954
| -0.259877
| -0.062353
| 12.7628
| 13.3306
| 0.023051
| -0.239713
| 0.002193
| 0.000631
| 7.9796
| 10.4052
| -0.284574
| -0.350689
| 6.8729
| 8.9775
| 0.609017
| 0.079828
| 4.0766
| 5.9675
| -0.471375
| -0.277199
| 93.178266
| 1.1583
| 0.174236
| 0.471368
| 0.41
| 0.43
| 0.09
| 0.02
| 0.04
| 0
| 0
| 0
| 61.27
| 5.41
| 17.18
| 8.61
| 7.52
| 0
| 0
| 0
| 0.986884
| 0.944849
| 1.161024
| 1.159031
| 1.957415
| 1.743645
| 1.685939
| 1.504399
| 0.063
|
286
| 135,583,008
| 56,322,843
| 48.2382
|
C1=CC=C(C=C1)C2=NN=C(O2)COC(=O)CCN=C3C4=CC=CC=C4S(=O)(=O)N3
| 412.4
|
C19H16N4O5S
| 132
| 1.4
| 29
| 1
| 8
| 7
| 1
| 15.5258
| 15.5258
| -0.055879
| 0.066707
| 14.5819
| 15.1497
| -0.086717
| -0.15763
| 0.002193
| 0.000046
| 7.9342
| 9.7729
| 0.381824
| 0.148917
| 6.8039
| 8.2917
| -0.181
| 0.067558
| 5.4647
| 7.2443
| 0.196935
| 0.33348
| 23.700399
| 0.063692
| 0.111363
| 0.008785
| 0.42
| 0.36
| 0.11
| 0.02
| 0.09
| 0
| 0
| 0
| 55.33
| 3.91
| 19.4
| 7.77
| 13.59
| 0
| 0
| 0
| 1.064731
| 1.024826
| 1.166125
| 1.178636
| 1.4519
| 1.349047
| 1.245064
| 1.144583
| 0.062
|
287
| 135,583,006
| 56,324,148
| 114.936
|
C1=CC=C2C(=C1)C(=NCCC(=O)OCC(=O)C3=CC=CC=C3Cl)NS2(=O)=O
| 406.8
|
C18H15ClN2O5S
| 110
| 2.4
| 27
| 1
| 6
| 7
| 1
| 14.7364
| 14.7364
| -0.023757
| 0.098548
| 11.3521
| 12.5169
| 0.064465
| -0.07528
| 0.163462
| 0.002526
| 8.8948
| 10.6931
| -0.314348
| -0.212109
| 5.3514
| 7.1
| -0.521048
| -0.369594
| 4.2042
| 5.7472
| 0.58092
| 0.090544
| 23.54166
| 0.02538
| 0.180818
| 0.154767
| 0.43
| 0.36
| 0.12
| 0.02
| 0.05
| 0
| 0.02
| 0
| 53.14
| 3.72
| 19.66
| 7.88
| 6.89
| 0
| 8.71
| 0
| 1.298121
| 1.17732
| 1.662144
| 1.50607
| 2.115694
| 1.860576
| 1.27287
| 1.235384
| 0.061
|
288
| 135,582,489
| 49,673,085
| 76.674
|
C/C(=N\NC1=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)/C2=CC=C(C=C2)O
| 374.6
|
C14H10Cl3N3O3
| 94.8
| 4.4
| 23
| 3
| 6
| 4
| 1
| 7.7879
| 8.8263
| -0.457768
| -0.34437
| 9.7579
| 12.1579
| 0.015905
| -0.336952
| 20.928988
| 0.279708
| 9.3969
| 11.331
| 0.127699
| 0.011263
| 4.1204
| 6.9611
| -0.2427
| -0.202301
| 2.734
| 4.3288
| -1.031122
| -0.539234
| 76.775216
| 0.477245
| 0.033302
| 0.130429
| 0.42
| 0.3
| 0.09
| 0
| 0.09
| 0
| 0.09
| 0
| 44.89
| 2.69
| 12.81
| 0
| 11.22
| 0
| 28.39
| 0
| 0.798112
| 0.725972
| 2.28058
| 1.62776
| 3.437052
| 2.617585
| 1.507096
| 1.60809
| 0.049
|
289
| 135,580,822
| 49,646,761
| 86.9223
|
COC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC3=CC=CC=C3N2)O
| 309.32
|
C17H15N3O3
| 86.7
| 2.9
| 23
| 3
| 4
| 4
| 1
| 13.9308
| 15.1307
| -0.016641
| -0.073526
| 7.6489
| 7.6489
| -0.641256
| -0.582635
| 0.195335
| 0.001346
| 13.2703
| 15.767
| 0.006754
| -0.127849
| 4.7053
| 6.4232
| -0.484475
| -0.195229
| 0.0404
| 1.821
| 0.160101
| 0.284719
| 58.325869
| 0.183196
| 0.255304
| 0.012364
| 0.45
| 0.39
| 0.08
| 0
| 0.08
| 0
| 0
| 0
| 66.01
| 4.89
| 15.52
| 0
| 13.58
| 0
| 0
| 0
| 1.821281
| 1.978154
| 2.820288
| 2.454695
| 328.472772
| 8.658429
| 116.467822
| 3.527293
| 0.048
|
290
| 135,580,037
| 49,668,462
| 164.072
|
C1=CC(=C(C=C1[N+](=O)[O-])NC2=C(C=CC3=NON=C32)[N+](=O)[O-])O
| 317.21
|
C12H7N5O6
| 163
| 2.6
| 23
| 2
| 9
| 2
| 1
| 5.1834
| 9.8194
| 0.002158
| 0.108474
| 7.5363
| 7.5363
| -0.002336
| 0.126865
| 649.784278
| 1.934755
| 7.5291
| 9.5374
| 0.014482
| 0.061028
| 3.9297
| 6.6185
| -0.235983
| -0.080394
| 1.7053
| 4.34
| -0.306588
| 0.009529
| 202.412122
| 0.207048
| 0.115716
| 0.230674
| 0.4
| 0.23
| 0.2
| 0
| 0.17
| 0
| 0
| 0
| 45.44
| 2.22
| 30.26
| 0
| 22.08
| 0
| 0
| 0
| 0.687791
| 1.302947
| 1.915948
| 1.441021
| 4.415118
| 2.197558
| 2.304404
| 1.525
| 0.042
|
291
| 135,578,967
| 49,672,872
| 51.3009
|
CC1=NC=C(C=C1)C(=O)N/N=C/C2=C(C=CC3=CC=CC=C32)O
| 305.3
|
C18H15N3O2
| 74.6
| 3.1
| 23
| 2
| 4
| 3
| 1
| 7.7592
| 7.7592
| 0.310402
| 0.587644
| 13.2096
| 13.2096
| 0.475731
| 0.351134
| 0
| 0.000013
| 13.2291
| 14.9612
| 0.432046
| 0.231063
| 5.0256
| 7.4459
| 0.00178
| 0.20411
| 1.8999
| 3.4283
| -0.129381
| -0.176086
| 41.054275
| 0.163585
| 0.094811
| 0.076656
| 0.47
| 0.39
| 0.05
| 0
| 0.08
| 0
| 0
| 0
| 70.81
| 4.95
| 10.48
| 0
| 13.76
| 0
| 0
| 0
| 0.587391
| 0.587391
| 2.632342
| 2.009321
| 6.963051
| 4.364029
| 2.645192
| 2.171893
| 0.04
|
292
| 135,577,748
| 49,666,970
| 37.9024
|
COC1=CC=C(C=C1)C2=C(NN=C2)C3=C(C=C(C=C3)OCC(=O)NN)O
| 354.4
|
C18H18N4O4
| 122
| 1.7
| 26
| 4
| 6
| 6
| 1
| 7.9327
| 11.2265
| 0.22536
| 0.172957
| 10.6615
| 11.8138
| 0.052855
| 0.031963
| 118.173561
| 0.558634
| 9.4458
| 12.8399
| -0.782861
| -0.593201
| 7.5629
| 10.364
| 0.828364
| 0.30027
| 2.5471
| 4.2218
| -0.414453
| -0.432873
| 253.501501
| 3.519986
| 0.443806
| 1.443834
| 0.41
| 0.41
| 0.09
| 0
| 0.09
| 0
| 0
| 0
| 61.01
| 5.12
| 18.06
| 0
| 15.81
| 0
| 0
| 0
| 0.744051
| 0.950287
| 1.248965
| 1.238894
| 3.708453
| 3.041333
| 2.96922
| 2.454877
| 0.044
|
293
| 135,577,542
| 26,670,592
| 143.392
|
C/C(=N\NC1=CC(=C(C=C1)Cl)C(=O)O)/C2=CC=CN2
| 277.7
|
C13H12ClN3O2
| 77.5
| 3
| 19
| 3
| 4
| 4
| 1
| 7.6989
| 8.7392
| -0.176523
| -0.206294
| 9.0468
| 9.0468
| -0.326651
| -0.379737
| 0.082958
| 0.000465
| 10.6179
| 12.6252
| -0.142689
| 0.055291
| 4.3822
| 5.9081
| -0.09736
| 0.153789
| 0.3714
| 2.1749
| 0.119633
| -0.421963
| 30.514693
| 0.012373
| 0.333779
| 0.211048
| 0.42
| 0.39
| 0.06
| 0
| 0.1
| 0
| 0.03
| 0
| 56.23
| 4.36
| 11.52
| 0
| 15.13
| 0
| 12.77
| 0
| 0.851008
| 0.965999
| 2.422961
| 2.136931
| 28.588853
| 5.804957
| 11.799138
| 2.716493
| 0.048
|
294
| 135,576,658
| 26,658,315
| 41.5224
|
CC1=CC(=O)NC(=N1)N/N=C/C2=CNC3=CC=CC=C32
| 267.29
|
C14H13N5O
| 81.6
| 1.2
| 20
| 3
| 3
| 3
| 1
| 11.1741
| 11.1741
| 0.31745
| -0.035917
| 7.8951
| 9.0335
| -0.363451
| -0.154662
| 0.142455
| 0.000271
| 11.5116
| 13.6361
| 0.332346
| -0.030244
| 4.4
| 5.8703
| -0.39752
| -0.207946
| 0.0094
| 1.7764
| 0.006317
| 0.090327
| 30.464811
| 0.206395
| 0.31122
| 0.013454
| 0.42
| 0.39
| 0.03
| 0
| 0.15
| 0
| 0
| 0
| 62.91
| 4.9
| 5.99
| 0
| 26.2
| 0
| 0
| 0
| 1.415321
| 1.236962
| 2.616273
| 2.322897
| 1,224.638298
| 7.676255
| 468.085106
| 3.304605
| 0.052
|
295
| 135,576,617
| 49,823,549
| 58.5375
|
COC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC3=C(C=C2)OCO3)O
| 314.29
|
C16H14N2O5
| 89.4
| 2.3
| 23
| 2
| 6
| 4
| 1
| 11.4385
| 12.4818
| 0.215427
| 0.209747
| 11.8428
| 11.8428
| 0.19493
| 0.281791
| 0.084404
| 0.000381
| 12.1826
| 14.241
| 0.025805
| 0.09616
| 4.7443
| 6.4785
| -0.665323
| -0.171973
| 0.9232
| 2.5329
| -0.542034
| -0.269788
| 33.017775
| 0.019437
| 0.02849
| 0.001242
| 0.43
| 0.38
| 0.14
| 0
| 0.05
| 0
| 0
| 0
| 61.14
| 4.49
| 25.45
| 0
| 8.91
| 0
| 0
| 0
| 0.965861
| 1.053957
| 2.567839
| 2.198194
| 13.196057
| 5.622409
| 5.138973
| 2.55774
| 0.039
|
296
| 135,576,476
| 26,658,043
| 135.009
|
C1=CC(=CC(=C1)N/N=C/C2=CC=C(C=C2)O)C(=O)N/N=C/C3=CC=C(C=C3)O
| 374.4
|
C21H18N4O3
| 106
| 3.7
| 28
| 4
| 6
| 6
| 1
| 11.6975
| 12.7368
| 0.228731
| 0.350597
| 11.9831
| 11.9831
| 0.511351
| 0.53026
| 0.082481
| 0.000065
| 18.4946
| 21.2487
| 0.050586
| 0.032418
| 3.8039
| 5.9383
| 0.163724
| 0.064785
| 1.3333
| 2.0321
| -0.011002
| -0.142366
| 16.873953
| 0.591505
| 0.168998
| 0.065898
| 0.46
| 0.39
| 0.07
| 0
| 0.09
| 0
| 0
| 0
| 67.37
| 4.85
| 12.82
| 0
| 14.96
| 0
| 0
| 0
| 0.976166
| 1.062897
| 4.86201
| 3.578246
| 13.871297
| 10.456523
| 2.852996
| 2.922248
| 0.057
|
297
| 135,576,336
| 26,670,314
| 71.29
|
CCOC1=CC=C(C=C1)N2C(=CC(=C2C)/C=N/NC3=NC(=CC(=O)N3)C)C
| 365.4
|
C20H23N5O2
| 80
| 2.6
| 27
| 2
| 4
| 6
| 1
| 16.9004
| 16.9004
| -0.42878
| -0.070934
| 10.2968
| 11.3922
| -0.030955
| -0.063998
| 0.113069
| 0.001649
| 16.907
| 18.6765
| 0.306157
| 0.103785
| 4.9315
| 6.3548
| 0.458138
| 0.438605
| 2.0017
| 3.5885
| -0.246038
| 0.000559
| 15.971232
| 0.082747
| 0.053133
| 0.009479
| 0.4
| 0.46
| 0.04
| 0
| 0.1
| 0
| 0
| 0
| 65.73
| 6.34
| 8.76
| 0
| 19.16
| 0
| 0
| 0
| 1.641325
| 1.483506
| 3.428369
| 2.93896
| 8.446321
| 5.204542
| 2.463656
| 1.770879
| 0.057
|
298
| 135,573,170
| 49,715,777
| 113.334
|
C1CCC(C1)NC(=O)C2=NOC(=C2)C3=CC=CC=C3O
| 272.3
|
C15H16N2O3
| 75.4
| 2.6
| 20
| 2
| 4
| 3
| 1
| 7.2694
| 7.2694
| 0.446656
| 0.485286
| 11.3338
| 11.3338
| -0.021219
| 0.107758
| 0
| 0
| 11.4325
| 13.552
| -0.122705
| 0.21182
| 2.4229
| 5.2098
| 0.383518
| -0.112281
| 2.4143
| 3.7985
| -0.868175
| -0.451073
| 66.850907
| 1.123771
| 0.003562
| 0.79232
| 0.42
| 0.44
| 0.08
| 0
| 0.06
| 0
| 0
| 0
| 66.16
| 5.92
| 17.63
| 0
| 10.29
| 0
| 0
| 0
| 0.641391
| 0.641391
| 4.718519
| 2.601251
| 4.735327
| 3.567724
| 1.003562
| 1.371541
| 0.076
|
299
| 135,572,144
| 49,821,860
| 108.845
|
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N/N=C/C3=CC(=C(C(=C3)Br)O)Br
| 479.1
|
C18H13Br2N3O3
| 87.7
| 4.4
| 26
| 2
| 5
| 4
| 1
| 10.745
| 11.884
| -0.189045
| -0.251593
| 9.4008
| 11.8738
| 0.440898
| 0.302917
| 26.662411
| 0.196157
| 9.7593
| 12.6089
| -0.518245
| -0.575982
| 7.3551
| 8.8338
| -0.026845
| -0.013572
| 2.4319
| 4.3345
| 1.12575
| 0.852619
| 64.272166
| 0.33113
| 0.826892
| 0.136156
| 0.46
| 0.33
| 0.08
| 0
| 0.08
| 0.05
| 0
| 0
| 45.12
| 2.73
| 10.02
| 0
| 8.77
| 33.35
| 0
| 0
| 1.142988
| 1.000859
| 1.326875
| 1.427347
| 4.013035
| 2.908963
| 3.024425
| 2.038021
| 0.04
|
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