Datasets:
ivanovaml
/
G9a_onlyInhibitors_targetEfficacy_basic

Dataset card Data Studio Files
xet
Community
Unnamed: 0
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56,324,560
91.6147
CC(C(=O)NC1=C(C(=C(C=C1)F)F)F)OC(=O)CCN=C2C3=CC=CC=C3S(=O)(=O)N2
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C19H16F3N3O5S
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135,870,954
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CC(C(=O)NCC1=CC=CC=C1)OC(=O)CCN=C2C3=CC=CC=C3S(=O)(=O)N2
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C20H21N3O5S
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135,870,953
56,323,979
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CC1=CC(=C(N1CC=C)C)C2=CSC(=N2)NC(=O)CCC3=NC4=CC=CC=C4C(=O)N3
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C23H23N5O2S
117
2.7
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135,870,951
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CN(CC(=O)NC1=CC(=CC=C1)F)C(=O)CCC2=NC3=CC=CC=C3C(=O)N2
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C20H19FN4O3
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135,870,950
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C23H18Cl2N4O4S
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135,870,947
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C20H15ClF3N3O4
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135,870,944
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C18H14N4O2S2
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135,870,943
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CC1=CC(=C(C(=C1)C)C2=CSC(=N2)NC(=O)CCCC3=NC4=CC=CC=C4C(=O)N3)C
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C24H24N4O2S
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135,870,940
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CC(C(=O)NC1=CC=C(C=C1)C(=O)C)OC(=O)CCCN=C2C3=CC=CC=C3S(=O)(=O)N2
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C22H23N3O6S
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135,870,937
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C23H26N4O4S
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135,870,934
56,321,380
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358.4
C18H18N2O4S
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135,870,933
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CC(C(=O)N(C)C1=CC=CC=C1)OC(=O)CCCN=C2C3=CC=CC=C3S(=O)(=O)N2
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C21H23N3O5S
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135,858,585
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C19H16F2N2O5S
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135,858,574
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C21H20ClN3O5
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135,858,521
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CC(C(=O)NC1=CC=CC=C1[N+](=O)[O-])OC(=O)CCCN=C2C3=CC=CC=C3S(=O)(=O)N2
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C20H20N4O7S
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135,857,797
56,324,603
65.1838
CN(CC(=O)NC1=CC=CC=C1Cl)C(=O)CCC2=NC3=CC=CC=C3C(=O)N2
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C20H19ClN4O3
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135,857,689
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C21H22N2O7S
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135,856,003
26,729,454
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CC1C(=O)N/C(=N\N=C\C2=CC(=CC=C2)[N+](=O)[O-])/S1
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C11H10N4O3S
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19
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6.6342
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35
135,855,998
26,724,206
123.011
C1=CC(=C(C=C1O)O)/C(=N/N)/CC2=CSC=N2
249.29
C11H11N3O2S
120
1.5
17
3
6
3
1
8.1044
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53
4.45
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16.86
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1.693391
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36
135,853,357
51,090,749
95.409
CC1=CSC2=NC(=C(C(=O)N12)C(=O)NCC3CCCO3)O
309.34
C13H15N3O4S
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1.4
21
2
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3
1
8.7433
8.7433
0.319483
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8.2741
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50.48
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1.056707
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135,853,336
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135,819,602
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C21H24N4O3S
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C16H13ClN2O3S2
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135,816,301
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135,815,847
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C11H11N5O4S
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0
0.70751
0.852701
3.09989
2.150436
98.958506
4.292294
31.923237
1.996011
0.047
78
135,750,243
29,216,600
79.3853
CC1=CC=CC=C1C2=NN3C(=CC=NC3=C2)C4=C(C=CC(=C4)Cl)O
335.8
C19H14ClN3O
50.4
4.3
24
1
3
2
1
3.575
4.288
0.195322
-0.063927
5.917
5.925
-0.082864
-0.242461
0.008602
0.001094
9.1186
10.5666
0.119714
0.18613
6.0123
7.8926
0.66845
0.612716
3.4025
5.7188
-0.467027
-0.253339
39.77233
0.047268
0.038013
0.109383
0.5
0.37
0.03
0
0.08
0
0.03
0
67.96
4.2
4.76
0
12.51
0
10.56
0
0.604191
0.723713
1.516658
1.338798
2.679971
1.847695
1.767024
1.380115
0.049
79
135,749,819
49,680,846
72.7272
COC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC=[N+](C=C2)[O-])O
287.27
C14H13N3O4
96.4
0.4
21
2
5
4
1
7.5487
7.5487
0.389187
0.530367
11.2497
14.3997
0.226899
0.140474
63.939901
0.351648
11.1472
13.8329
0.211189
0.193219
4.6676
6.3663
-0.711313
-0.181916
0.9816
2.0657
0.01683
-0.335657
24.461724
0.122111
0.305199
0.012031
0.41
0.38
0.12
0
0.09
0
0
0
58.53
4.56
22.28
0
14.63
0
0
0
0.671013
0.524226
2.388208
2.172832
11.356153
6.696471
4.755094
3.081909
0.042
80
135,746,087
57,259,006
99.9807
CC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C(=O)N(C)CC3=NC4=CC=CC=C4C(=O)N3
401.4
C23H19N3O4
92
2.6
30
1
5
5
1
12.9571
12.9571
0.225055
0.21679
14.0999
16.3534
0.077024
0.26236
8.571444
0.011393
9.2844
10.8131
-0.022736
-0.226467
8.3894
10.3293
0.125062
-0.046401
3.4716
5.3508
0.470883
0.204217
31.056265
0.183906
0.224013
0.343229
0.47
0.39
0.08
0
0.06
0
0
0
68.82
4.77
15.94
0
10.47
0
0
0
0.91895
0.792318
1.106682
1.046838
2.674386
2.020838
2.41658
1.930422
0.047
81
135,745,100
49,668,801
176.972
COC1=CC=CC=C1N=NC2=C3C=CC=NC3=C(C=C2)O
279.29
C16H13N3O2
67.1
3.8
21
1
5
3
1
8.8092
8.8092
0.066968
0.032865
9.7526
10.9526
0.213451
0.139227
0.195432
0.001549
8.8144
11.3704
0.252012
0.066831
4.9399
6.9447
0.24756
0.040072
1.7709
2.7364
-1.948487
-1.399869
24.477573
0.76642
0.161538
0.051782
0.47
0.38
0.06
0
0.09
0
0
0
68.81
4.69
11.46
0
15.05
0
0
0
0.903267
0.804302
1.784328
1.637277
4.977356
4.15524
2.789486
2.537897
0.05
82
135,735,445
49,828,124
182.753
C1CCC(CC1)(C#N)NC(=O)COC(=O)CCN=C2C3=CC=CC=C3S(=O)(=O)N2
418.5
C19H22N4O5S
146
1.1
29
2
7
7
1
13.7399
14.9151
-0.210163
-0.060063
13.566
14.1338
-0.013459
-0.076999
0.323541
0.000498
7.8976
9.3425
0.048124
0.094442
7.438
9.0015
-0.348873
-0.190545
4.4734
6.3748
-0.519433
-0.432341
18.450933
0.009901
0.028485
0.023891
0.37
0.43
0.1
0.02
0.08
0
0
0
54.53
5.3
19.12
7.66
13.39
0
0
0
1.012819
1.055279
1.061791
1.037883
1.765458
1.465536
1.662717
1.412044
0.076
83
135,735,443
49,827,929
64.6271
COC1=CC(=CC=C1)OC2=C(C=C(C=C2)C(F)(F)F)NC(=O)CCC3=NC4=CC=CC=C4C(=O)N3
483.4
C25H20F3N3O4
89
3.8
35
2
8
7
1
12.9916
14.0311
0.354282
0.212524
14.2612
15.4612
0.095297
0.171871
1.048093
0.005895
8.411
10.1297
-0.493575
-0.515261
8.4034
10.2494
0.260305
0.289536
6.2595
8.0793
0.282336
0.185736
33.335799
0.063933
0.093729
0.097325
0.45
0.36
0.07
0
0.05
0
0
0.05
62.11
4.17
13.24
0
8.69
0
0
11.79
0.910975
0.907504
1.000904
0.988321
1.343718
1.253784
1.342503
1.2686
0.055
84
135,735,439
49,827,428
135.412
COC1=CC(=CC(=C1O)OC)/C=N\NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3
376.4
C22H20N2O4
80.2
4
28
2
5
6
1
15.3314
15.3314
0.108021
-0.177877
5.2687
7.6465
0.292687
0.228698
11.829342
0.073699
10.514
12.4479
0.138671
0.516016
5.5233
7.8337
0.218564
0.19664
6.4137
8.2113
-0.624477
-0.391963
64.510216
0.085199
0.008116
0.100205
0.46
0.42
0.08
0
0.04
0
0
0
70.2
5.36
17
0
7.44
0
0
0
2.909902
2.005022
1.903572
1.589019
1.639303
1.515948
0.861172
0.954015
0.037
85
135,735,436
49,827,091
219.577
CC1=CC=C(C=C1)S(=O)(=O)/N=C\2/NC(=O)/C(=C\C3=C(C(=CC(=C3)Br)Br)O)/S2
532.2
C17H12Br2N2O4S2
130
5
27
2
6
3
1
13.3476
14.5407
0.102076
0.070211
9.3708
10.4684
-0.158308
-0.121487
1.188203
0.004641
15.233
16.9512
0.142846
0.053403
2.6221
6.0738
-0.018793
0.101847
2.5145
4.5293
0.150172
0.170651
142.783295
0.687463
0.107642
0.732479
0.44
0.31
0.1
0.05
0.05
0.05
0
0
38.37
2.27
12.02
12.05
5.26
30.03
0
0
1.424382
1.389009
5.809466
2.790872
6.058063
3.742565
1.042792
1.341002
0.051
86
135,735,435
49,826,133
99.6306
COC1=CC=C(C=C1)/C=C/C(=O)NCC(=O)N=NC2=C(NC3=C2C=C(C=C3)[N+](=O)[O-])O
423.4
C20H17N5O6
162
3.3
31
3
7
6
1
14.2075
16.5469
-0.22761
-0.117896
16.2225
16.2225
-0.114544
-0.47449
10.728415
0.032199
11.2324
13.4302
0.297311
0.354126
6.8967
8.7437
0.001376
-0.054959
2.8818
5.6626
0.091531
0.140457
127.423532
0.140145
0.393105
0.343875
0.42
0.35
0.12
0
0.1
0
0
0
56.74
4.05
22.67
0
16.54
0
0
0
0.87579
1.019997
1.628663
1.535986
3.897703
2.371737
2.393192
1.544114
0.058
87
135,735,431
49,823,557
153.849
C/C(=N/NS(=O)(=O)C1=CC=CC(=C1)[N+](=O)[O-])/C2=CNC3=CC=CC=C32
358.4
C16H14N4O4S
129
2.7
25
2
6
4
1
11.9052
14.1743
0.271182
0.07831
5.0726
5.0726
-0.465196
-0.119354
8.933681
0.109011
6.4116
7.9107
-0.529343
-0.262172
5.5992
7.7608
0.131841
-0.075962
3.1621
5.5999
0.038006
-0.190568
62.403366
0.111027
0.206408
0.866791
0.41
0.36
0.1
0.03
0.1
0
0
0
53.62
3.94
17.86
8.95
15.63
0
0
0
2.346962
2.794287
1.145092
1.019315
2.02764
1.41265
1.770722
1.385882
0.051
88
135,735,430
49,823,554
177.699
C/C(=N/NS(=O)(=O)C1=CC=CC=C1)/C2=CNC3=CC=CC=C32
313.4
C16H15N3O2S
82.7
3.2
22
2
4
4
1
11.9052
11.9052
0.271182
0.009808
5.0726
5.0726
-0.465196
-0.071819
0
0.000182
6.3635
7.8939
0.326338
0.153823
6.795
8.8763
0.607661
0.137792
3.5495
5.6733
0.145445
0.18382
45.76216
0.516788
0.117067
0.603805
0.43
0.41
0.05
0.03
0.08
0
0
0
61.32
4.82
10.21
10.23
13.41
0
0
0
2.346962
2.346962
0.936497
0.889323
1.792788
1.391412
1.914354
1.564574
0.048
89
135,732,110
51,090,343
87.1433
CCOC(=O)N1CCN(CC1)C(=O)CSC2=NN=C3N2C(=C(C(=O)N3)C)C
394.5
C16H22N6O4S
135
0.1
27
1
7
5
1
16.6236
16.6236
0.244884
0.267973
7.1294
8.2087
0.160934
0.196423
0.103457
0.00027
12.1174
13.9716
-0.003251
0.139854
6.8423
8.5238
0.153564
0.143287
3.661
5.508
0.417254
0.299723
33.161998
0.039273
0.080161
0.096703
0.33
0.45
0.08
0.02
0.12
0
0
0
48.72
5.62
16.22
8.13
21.31
0
0
0
2.331697
2.02512
1.770954
1.639128
3.309861
2.536601
1.86897
1.547531
0.052
90
135,732,105
51,087,325
35.2127
CC1=C(N2C(=NN=C2SCC(=O)N3CCCCCC3)NC1=O)C
335.4
C15H21N5O2S
105
1.2
23
1
5
3
1
12.3291
12.3291
-0.040695
0.148459
7.5007
8.2664
0.042852
0.088269
0.01319
0.000055
10.2647
12.399
-0.147889
-0.244942
4.3694
6.079
-0.112629
-0.008831
3.3888
5.2026
0.748922
0.296962
43.800467
0.115698
0.537104
0.229177
0.34
0.48
0.05
0.02
0.11
0
0
0
53.71
6.31
9.54
9.56
20.88
0
0
0
1.643727
1.491471
2.349224
2.039645
3.029007
2.383231
1.289365
1.168454
0.061
91
135,732,031
51,087,214
157.606
CCCC1=CC(=O)NC2=NN=C(N12)SCC(=O)NC3CCCC3
335.4
C15H21N5O2S
114
1.5
23
2
5
6
1
9.7926
10.8331
0.128335
0.142528
9.2495
10.0152
-0.007267
0.186728
0.304248
0.000406
8.5425
10.0634
0.185713
0.085968
5.9654
7.8512
0.375415
0.169284
2.9348
4.7996
-0.516851
-0.132494
28.605998
0.143081
0.018421
0.069646
0.34
0.48
0.05
0.02
0.11
0
0
0
53.71
6.31
9.54
9.56
20.88
0
0
0
1.058717
1.081666
1.432008
1.281766
2.910761
2.096716
2.032643
1.635803
0.065
92
135,716,008
49,675,085
180.428
C1CCN(CC1)/N=C/C2=C(C(=C(C=C2)O)O)O
236.27
C12H16N2O3
76.3
1.9
17
3
5
2
1
7.7905
8.8298
-0.108252
-0.096778
7.507
8.707
0.208452
0.139344
1.047575
0.005757
9.2498
11.9292
-0.155676
0.241329
2.483
4.6698
-0.541362
-0.175472
2.6579
4.3629
0.267619
0.119132
99.802634
0.046647
0.110581
0.058747
0.36
0.48
0.09
0
0.06
0
0
0
61
6.83
20.31
0
11.86
0
0
0
1.037765
1.014104
3.725252
2.554542
3.480116
2.734236
0.934196
1.070343
0.073
93
135,715,117
57,260,031
106.257
CCN(CC1=NC2=CC=CC=C2C(=O)N1)CC(=O)NC3=C(C=CC(=C3)Cl)N4C=NC=N4
437.9
C21H20ClN7O2
105
2.4
31
2
6
7
1
14.0475
14.0475
-0.089845
-0.083581
12.0083
13.2083
0.175728
-0.014182
0.195432
0.003976
8.8343
10.2228
0.260721
0.217307
7.9045
9.844
-0.233869
0.229846
3.3913
4.7584
0.209107
0.305712
13.554138
0.008385
0.011483
0.003544
0.41
0.39
0.04
0
0.14
0
0.02
0
57.6
4.6
7.31
0
22.39
0
8.1
0
1.169816
1.063536
1.117629
1.03848
2.604989
2.148369
2.330817
2.068763
0.056
94
135,715,115
57,256,525
54.1689
CCN(CC1=NC2=C(C=CC(=C2)Cl)C(=O)N1)C(=O)C3=CC(=NN3C4=CC=CC=C4)C5CC5
447.9
C24H22ClN5O2
79.6
3.8
32
1
4
6
1
13.3458
14.385
-0.218518
-0.103149
11.6685
12.8685
0.111862
0.12716
1.047315
0.002111
9.8606
12.5422
-0.33865
-0.438541
7.6832
9.5213
0.580319
0.603565
7.2226
8.7491
-0.012244
-0.013177
56.613484
0.390073
0.307809
0.043607
0.44
0.41
0.04
0
0.09
0
0.02
0
64.36
4.95
7.14
0
15.64
0
7.91
0
1.143746
1.117846
1.283398
1.317278
1.365242
1.433542
1.063772
1.088261
0.051
95
135,714,199
56,316,135
64.7357
C1=CC=C2C(=C1)C(=NCCC(=O)OCC(=O)C3=CC(=C(C=C3)F)F)NS2(=O)=O
408.4
C18H14F2N2O5S
110
2
28
1
8
7
1
14.7364
15.912
-0.023757
0.145727
11.3521
11.9199
0.064465
0.030607
0.324077
0.000344
13.3814
15.4975
0.092494
0.240836
5.8448
7.8648
0.033737
-0.332673
2.5769
4.5865
0.9673
0.410121
73.789464
0.330026
0.570735
1.332294
0.43
0.33
0.12
0.02
0.05
0
0
0.05
52.94
3.46
19.59
7.85
6.86
0
0
9.3
1.298121
1.334911
2.289454
1.970489
5.192829
3.378938
2.268152
1.714772
0.063
96
135,714,190
56,320,216
58.945
CC1=CC=C(C=C1)COC(=O)CCN=C2C3=CC=CC=C3S(=O)(=O)N2
358.4
C18H18N2O4S
93.2
2.2
25
1
5
6
1
12.2653
12.2653
-0.212886
-0.033716
13.3134
13.8812
-0.086145
-0.34434
0.002193
0.000567
7.3726
9.6208
-0.252846
-0.285679
7.8857
9.6309
-0.506116
-0.001293
2.5023
3.9865
-0.63635
-0.406429
33.911356
0.052375
0.067124
0.001028
0.42
0.42
0.09
0.02
0.05
0
0
0
60.32
5.06
17.86
8.95
7.82
0
0
0
0.921275
0.883591
0.934933
0.998951
2.946329
2.413345
3.151381
2.415879
0.066
97
135,712,453
26,726,065
105.205
COC1=CC=C(C=C1)C2=NC3=C(N2CCCN4C5=C(C=C(C=C5)C(F)(F)F)N=C4C6=CC(=C(C=C6)O)OC)C=CC(=C3)C(=O)O
616.6
C33H27F3N4O5
112
6.2
45
2
10
9
1
15.1825
15.1825
0.471956
0.491802
13.7568
16.1301
-0.650351
-0.690269
11.695653
0.055762
13.791
16.0475
-0.365217
-0.294014
10.8652
12.4366
-0.76638
-0.68747
5.2982
7.2797
-0.485943
-0.421123
49.366499
0.069167
0.125993
0.040878
0.46
0.38
0.07
0
0.06
0
0
0.04
64.28
4.41
12.97
0
9.09
0
0
9.24
1.103636
0.941253
1.269282
1.290345
2.602959
2.204418
2.050734
1.708395
0.038
98
135,711,290
56,422,930
114.822
CCN(CC(=O)NC1=C(C=CC(=C1)Cl)C)C(=O)CCC2=NC3=CC=CC=C3C(=O)N2
426.9
C22H23ClN4O3
90.9
2.3
30
2
4
7
1
12.7247
12.7247
0.237092
0.309641
14.2623
15.4623
0.149586
0.148014
0.195432
0.00081
11.4718
12.8317
-0.230151
-0.430077
8.7528
10.4591
0.705184
0.34686
4.248
6.3686
0.542693
0.170958
24.212645
0.184361
0.368859
0.712659
0.42
0.43
0.06
0
0.08
0
0.02
0
61.9
5.43
11.24
0
13.12
0
8.3
0
0.892191
0.82295
1.310643
1.226846
2.700518
2.014838
2.060452
1.642292
0.052
99
135,706,571
26,671,546
102.062
C1=COC(=C1)/C=C/C=C\2/C(=O)NC(=NC3=CC=C(C=C3)O)S2
312.3
C16H12N2O3S
100
3.4
22
2
5
3
1
7.5514
9.7845
0.387567
0.537609
10.0044
10.0044
-0.539584
-0.717456
8.116292
0.014739
14.0203
16.6736
0.117881
0.152891
3.2495
5.5401
-0.116243
-0.237396
2.4175
4.3092
0.0059
0.060519
132.183046
0.573301
0.244368
0.225685
0.47
0.35
0.09
0.03
0.06
0
0
0
61.53
3.87
15.37
10.26
8.97
0
0
0
0.754808
0.97802
4.314602
3.009621
5.799504
3.869303
1.344157
1.285645
0.042