Datasets:
ivanovaml
/
G9a_onlyInhibitors_targetEfficacy_basic

Dataset card Data Studio Files
xet
 Community
Unnamed: 0
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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
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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
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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
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4.7209
7.1268
-1.248288
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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
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12.5917
14.3093
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5.712
7.7106
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4.6293
0.020012
0.064311
25.864205
0.082088
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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
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10.895582
0.041689
14.6051
17.1223
-0.102381
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4.1161
7.4109
0.154068
0.062276
3.6422
5.7294
-0.697608
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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
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3.2272
5.6993
0.081487
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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
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8.2565
9.9543
-0.371741
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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
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5.2355
6.9733
-0.51263
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2.4861
4.4322
-0.310898
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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
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5.775
7.7718
0.005187
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3.4954
5.8893
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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
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0.020808
0.000112
15.7101
17.2752
-0.195243
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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