Datasets:
ivanovaml
/
G9a_onlyInhibitors_targetEfficacy_basic

Dataset card Data Studio Files
xet
 Community
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
100
135,706,251
49,672,945
144.075
C/C(=N\NC1=NN=CC2=CC=CC=C21)/C3=CC=C(C=C3)O
278.31
C16H14N4O
70.4
2.9
21
2
5
3
1
9.0686
10.1026
-0.065875
-0.059098
9.7621
9.7621
-0.024703
0.084291
0.079989
0.00033
11.2966
13.6454
0.06103
0.038252
4.5968
5.9284
0.085837
0.106131
1.0695
2.0213
0.086483
-0.216113
8.861986
0.103586
0.138767
0.017504
0.46
0.4
0.03
0
0.11
0
0
0
69.05
5.07
5.75
0
20.13
0
0
0
0.92896
1.03488
2.457492
2.3017
10.562506
6.750804
4.298083
2.932964
0.042
101
135,706,191
57,260,785
107.1
CCN(CC1=NC2=C(C=CC(=C2)Cl)C(=O)N1)C(=O)C3CC(=O)N(C3)C4=CC=CC5=CC=CC=C54
474.9
C26H23ClN4O3
82.1
3.2
34
1
4
5
1
13.8998
14.939
0.12523
0.068015
12.8611
14.0611
-0.09007
0.038966
1.047315
0.00279
8.9164
10.4998
-0.176133
-0.08715
8.8213
10.3614
0.351825
-0.061548
4.8798
6.9359
0.169535
0.056589
25.140134
0.111223
0.094741
0.322908
0.46
0.4
0.05
0
0.07
0
0.02
0
65.75
4.88
10.11
0
11.8
0
7.46
0
1.080763
1.062435
1.010781
1.013357
1.827206
1.513834
1.807718
1.49388
0.057
102
135,706,190
57,255,916
120.038
COCCN(CC1=NC2=CC=CC=C2C(=O)N1)CC(=O)NC3=CC(=CC=C3)S(=O)(=O)N4CCCC4
499.6
C24H29N5O5S
129
1.2
35
2
8
10
1
10.3875
10.3875
0.203354
0.265737
15.7896
16.9896
0.348121
0.21722
0.195432
0.00255
11.2146
13.3261
-0.252854
-0.118334
7.8024
9.1336
0.246451
0.32896
4.6294
6.6329
0.11855
0.21799
31.713742
0.02748
0.07523
0.025156
0.38
0.45
0.08
0.02
0.08
0
0
0
57.7
5.85
16.01
6.42
14.02
0
0
0
0.65787
0.611403
1.437327
1.459019
2.422474
2.009091
1.685402
1.377015
0.062
103
135,705,917
51,090,689
123.45
CCC(C(=O)O)SC1=NC(=C(C(=O)N1)NC(=O)C2=CC=CO2)N
338.34
C13H14N4O5S
172
0.7
23
4
8
6
1
11.4487
12.489
-0.197444
-0.20462
7.0429
8.2429
-0.238109
-0.234773
1.05017
0.004171
12.4769
15.1393
0.040301
0.218495
2.4468
5.4514
0.238681
-0.208596
2.8444
4.5769
1.006999
0.7429
192.073045
2.20938
0.289953
2.143214
0.35
0.38
0.14
0.03
0.11
0
0
0
46.15
4.17
23.64
9.48
16.56
0
0
0
1.625566
1.515122
5.099273
2.77714
4.386479
3.307763
0.860217
1.191068
0.063
104
135,697,633
57,260,598
106.089
CCN(CC1=NC2=C(C=CC(=C2)Cl)C(=O)N1)C(=O)CN3C(=O)C4(CCCCC4C)NC3=O
459.9
C22H26ClN5O4
111
2.2
32
2
5
5
1
14.0519
15.0911
0.003173
0.08547
9.9003
11.1003
-0.080863
-0.076547
1.047315
0.002664
14.2819
16.6278
-0.033389
-0.229001
6.3273
8.1261
-0.96825
-0.552237
3.3051
4.9635
-0.308046
-0.196683
48.973746
0.152971
0.222889
0.006874
0.38
0.45
0.07
0
0.09
0
0.02
0
57.45
5.7
13.91
0
15.23
0
7.71
0
1.419341
1.359522
2.257187
2.046221
4.32117
3.350015
1.914405
1.637171
0.063
105
135,697,578
57,265,110
95.2196
CN(C1CCS(=O)(=O)C1)C(=O)CCC2=NC3=CC=CC=C3C(=O)N2
349.4
C16H19N3O4S
104
-0.4
24
1
5
4
1
10.6984
12.1391
0.004715
0.053821
9.3003
10.5003
0.354554
0.05401
2.843892
0.032852
12.8155
15.1516
-0.181623
0.202977
3.552
5.6904
-0.074755
-0.072627
3.4454
4.9027
1.505737
0.63004
52.997902
0.088059
0.530018
0.837286
0.37
0.44
0.09
0.02
0.07
0
0
0
55
5.48
18.32
9.18
12.03
0
0
0
1.150328
1.156072
3.607967
2.66266
3.719597
3.09046
1.03094
1.160667
0.06
106
135,696,955
49,668,274
142.11
COC1=C(C(=CC(=C1)/C=C\2/C(=NOC2=O)C3=CC=CC=C3)Br)O
374.2
C17H12BrNO4
68.1
4.2
23
1
5
3
1
6.2944
7.2974
0.369598
0.124714
10.2504
11.4504
0.07537
0.132107
0.957818
0.010128
9.9503
11.7936
0.018814
-0.061405
3.9639
5.7987
0.279306
0.106615
3.0544
5.3294
0.338563
0.079528
59.201446
0.172343
0.421797
0.505896
0.49
0.34
0.11
0
0.03
0.03
0
0
54.57
3.23
17.1
0
3.74
21.35
0
0
0.614064
0.637305
2.51023
2.033835
3.257694
2.212932
1.297767
1.088059
0.05
107
135,696,954
49,668,821
174.389
CCOC1=C(C(=CC(=C1)/C=C\2/C(=NOC2=O)C3=CC=CC=C3)Br)O
388.2
C18H14BrNO4
68.1
4.6
24
1
5
4
1
7.5952
8.5982
0.743995
0.42651
10.2504
11.4504
0.156271
0.204004
0.957818
0.0152
10.9925
12.5514
0.013346
-0.126187
4.8791
7.4557
0.50012
0.01053
3.596
4.902
-0.492599
-0.470998
27.518
1.051463
0.031439
0.737966
0.47
0.37
0.11
0
0.03
0.03
0
0
55.69
3.64
16.48
0
3.61
20.58
0
0
0.740966
0.750908
2.252977
1.683464
3.056869
2.560465
1.356813
1.520951
0.052
108
135,693,611
49,716,485
76.8708
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=C(C=C2)O)C=CC=N3
314.4
C16H14N2O3S
87.7
2.7
22
2
5
3
1
6.4702
6.4702
0.643587
0.719933
10.9525
12.1525
0.296523
0.349664
0.195432
0.000464
5.9279
7.946
-0.150244
0.138323
5.5456
7.1806
-0.061142
-0.064329
3.9501
5.8681
-0.378501
-0.139979
40.051435
0.027756
0.018309
0.027756
0.44
0.39
0.08
0.03
0.06
0
0
0
61.13
4.49
15.27
10.2
8.91
0
0
0
0.590751
0.532417
1.068938
1.106593
1.500696
1.354101
1.403914
1.223667
0.048
109
135,693,595
49,714,704
149.64
CC1=CC(=NN1)C(=O)N/N=C\C2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
356.5
C20H28N4O2
90.4
4.8
26
3
4
5
1
6.2373
6.2395
0.152722
-0.01767
13.0933
13.0933
-0.387723
-0.075035
0
0.000034
9.99
11.4834
0.953808
0.792072
7.423
9.3361
0.022777
0.010477
5.7543
7.4142
-0.124064
-0.240261
22.490105
0.089802
0.083325
0.100914
0.37
0.52
0.04
0
0.07
0
0
0
67.39
7.92
8.98
0
15.72
0
0
0
0.476373
0.476541
1.345817
1.23
1.736093
1.548839
1.289992
1.259219
0.055
110
135,693,593
49,714,060
149.93
C1=CC(=CC=C1C(=O)N/N=C/C2=C(C(=CC(=C2)Br)[N+](=O)[O-])O)NC(=O)C3=CC=C(C=C3)F
501.3
C21H14BrFN4O5
137
4.5
32
3
7
5
1
15.5859
17.6644
0.06668
0.324309
12.0044
14.107
-0.443798
-0.348263
43.712462
0.057964
17.6575
19.9667
0.111359
-0.024784
3.5675
5.9399
0.231594
0.258061
1.6249
3.3589
-0.111989
0.040585
90.23959
0.446664
0.168686
0.104509
0.46
0.3
0.11
0
0.09
0.02
0
0.02
50.32
2.82
15.96
0
11.18
15.94
0
3.79
1.298349
1.252173
4.949544
3.361454
10.866823
5.944416
2.19552
1.768406
0.046
111
135,693,591
49,713,837
142.022
CC1=C([C@@H](NC(=NCCOC)N1CC2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC
393.5
C23H27N3O3
63.2
2.7
29
1
4
8
1
12.479
12.479
0.273831
0.273947
11.9958
11.9958
0.135959
0.113235
0
0
10.4584
11.7472
-0.238825
-0.105105
7.807
9.9118
-0.252363
-0.308151
4.5576
6.2005
0.389228
0.637127
19.861634
0.054004
0.003356
0.061766
0.41
0.48
0.05
0
0.05
0
0
0
70.21
6.92
12.2
0
10.68
0
0
0
1.040281
1.040281
1.339618
1.185173
2.294717
1.894557
1.712963
1.598549
0.056
112
135,693,588
49,713,833
110.401
CCN1[C@@H]([C@H]([C@@H](NC1=NCCC2=CNC3=CC=CC=C32)C4=CC=CC=C4)C(=O)OC)C
418.5
C25H30N4O2
69.7
3.7
31
2
3
7
1
13.9693
13.9693
-0.241713
-0.296972
9.0335
9.0335
-0.321643
-0.070753
0
0.000005
10.1683
11.2019
-0.014176
0.004763
7.6126
9.2812
-0.163576
0.120878
5.0974
7.0693
0.053343
0.093579
11.565895
0.002725
0.024385
0.028042
0.41
0.49
0.03
0
0.07
0
0
0
71.74
7.23
7.65
0
13.39
0
0
0
1.546388
1.546388
1.33572
1.206945
1.994801
1.584584
1.493428
1.312888
0.062
113
135,693,581
49,713,825
81.8997
CCN1[C@@H]([C@H]([C@@H](NC1=NCC2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC)C
365.5
C22H27N3O2
53.9
3.3
27
1
3
6
1
7.7942
7.7942
-0.101851
-0.28616
13.1997
13.1997
-0.415211
-0.486714
0
0.000001
11.3823
13.0846
-0.357991
-0.376261
7.2313
8.7294
0.235295
-0.052327
2.9528
5.0368
-0.324004
-0.281365
28.245498
0.100373
0.088388
0.14585
0.41
0.5
0.04
0
0.06
0
0
0
72.3
7.45
8.76
0
11.5
0
0
0
0.590483
0.590483
1.574032
1.498912
3.854748
2.5978
2.448964
1.733124
0.065
114
135,693,578
49,713,821
159.658
CC1=C([C@@H](NC(=NCC2=CC=C(C=C2)OC)N1CC3=CC=CC=C3)C4=CC(=CC=C4)F)C(=O)OC
473.5
C28H28FN3O3
63.2
4.5
35
1
5
8
1
12.7282
12.7342
-0.381537
-0.44186
11.9958
11.9958
-0.371353
-0.321349
0
0
14.4426
15.9846
-0.610492
-0.544249
8.1236
9.7465
0.472417
0.351255
5.1038
6.8363
-0.282762
-0.368564
18.797442
0.041747
0.045196
0.091686
0.44
0.44
0.05
0
0.05
0
0
0.02
71.02
5.96
10.14
0
8.87
0
0
4.01
1.061055
1.061555
1.777857
1.640035
2.829774
2.338195
1.591677
1.425698
0.053
115
135,693,576
49,713,819
133.984
CC1=C([C@@H](NC(=NCCCCO)N1CC2=CC=CC=C2)CCC3=CC=CC=C3)C(=O)OC
435.6
C26H33N3O3
74.2
3.5
32
2
4
11
1
11.4334
12.4762
-0.335206
-0.498396
14.2452
14.2452
-0.275498
-0.361773
0.084162
0.001766
11.3315
13.438
-0.378008
-0.289937
8.3627
10.0813
-0.621305
-0.733011
6.7679
8.6723
-0.591461
-0.617339
47.532306
0.107758
0.110153
0.112139
0.4
0.51
0.05
0
0.05
0
0
0
71.7
7.64
11.02
0
9.65
0
0
0
0.802614
0.875818
1.355005
1.332963
1.674301
1.549531
1.235642
1.162471
0.07
116
135,693,569
49,713,811
85.9146
CCN1[C@@H]([C@H]([C@@H](NC1=NCC2=CC(=C(C(=C2)OC)OC)OC)C3=CC=CC=C3)C(=O)OC)C
455.5
C25H33N3O5
81.6
3.2
33
1
6
9
1
7.7942
7.7942
-0.149031
-0.283042
15.2991
15.2991
-0.249693
-0.204488
0
0
13.2857
14.9884
-0.252607
-0.205681
7.9773
9.7239
-0.061986
-0.116903
6.629
8.1953
-0.260311
-0.151617
21.697669
0.056188
0.021897
0.037333
0.38
0.5
0.08
0
0.05
0
0
0
65.91
7.3
17.56
0
9.22
0
0
0
0.509455
0.509455
1.665438
1.541398
2.004179
1.828902
1.203394
1.186522
0.058
117
135,693,566
49,713,808
115.866
CC1=C([C@@H](NC(=NCCOC)N1CC2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F)C(=O)OC
461.5
C24H26F3N3O3
63.2
3.5
33
1
7
8
1
12.479
12.479
0.205884
0.041568
11.9958
13.1921
0.108587
0.099287
0.191844
0.001016
10.1905
11.587
-0.188661
-0.100462
6.5761
8.4544
-0.025235
-0.036282
7.2075
9.0516
-0.314388
-0.246586
23.398108
0.033917
0.021892
0.071203
0.41
0.44
0.05
0
0.05
0
0
0.05
62.46
5.68
10.4
0
9.11
0
0
12.35
1.040281
0.945945
1.549627
1.370529
1.413874
1.280105
0.912397
0.934023
0.054
118
135,693,559
49,713,801
151.358
CC1=C([C@@H](NC(=NCC2=CC(=C(C(=C2)OC)OC)OC)N1CC3=CC=CC=C3)C4=CC=CC=C4)C(=O)OC
515.6
C30H33N3O5
81.6
4.4
38
1
6
10
1
12.7282
12.7342
-0.300618
-0.27178
11.9958
11.9958
-0.349328
-0.331151
0
0
14.0135
15.6127
-0.185416
-0.095738
7.6467
9.081
0.042213
0.115798
6.1411
8.063
0.457236
0.504803
19.433326
0.012665
0.039216
0.031839
0.42
0.46
0.07
0
0.04
0
0
0
69.88
6.45
15.51
0
8.15
0
0
0
1.061055
1.061555
1.832621
1.719271
2.28192
1.936339
1.245168
1.126256
0.05
119
135,693,225
49,727,492
104.759
C1=CC(=CC=C1C2=NN=C(O2)SCC(=O)NNC(=O)C3=CC=NC=C3)O
371.4
C16H13N5O4S
156
1.3
26
3
8
5
1
14.5501
15.5894
-0.096299
0.052278
13.3049
13.4593
0.165209
0.135257
0.088064
0.000054
7.7663
8.6538
0.492962
0.581079
7.3373
10.1629
-0.677814
-0.061177
3.2047
5.2636
-0.094387
-0.268331
26.658063
0.007193
0.063883
0.147677
0.41
0.33
0.1
0.03
0.13
0
0
0
51.75
3.53
17.23
8.63
18.86
0
0
0
1.09359
1.158262
1.058468
0.851509
2.423409
1.644084
2.289543
1.930789
0.051
120
135,693,224
49,727,485
100.121
C1=CC(=CC=C1C2=NN=C(O2)SCC(=O)NC3=CC=C(C=C3)S(=O)(=O)N)O
406.4
C16H14N4O5S2
182
1.4
27
3
9
6
1
15.9425
19.4814
0.016423
-0.065578
4.6058
5.9818
-0.267816
-0.348844
196.132891
1.06241
6.6481
9.3693
0.493579
0.547211
7.5188
10.375
-0.054828
-0.157886
2.6186
5.2026
-0.042326
-0.130941
403.351032
1.089065
0.772517
1.256557
0.39
0.34
0.12
0.05
0.1
0
0
0
47.28
3.47
19.68
15.78
13.79
0
0
0
3.461397
3.256779
0.884197
0.903065
2.538799
1.800888
2.871305
1.994195
0.049
121
135,693,202
49,723,343
122.175
CC(C)(C)C1=CC=C(C=C1)C2=C(C(=O)NC(=N2)SCC(=O)N(C)C3CCCCC3)C#N
438.6
C24H30N4O2S
111
4.8
31
1
5
6
1
15.3212
15.3212
-0.182267
-0.011868
9.7614
10.961
-0.083268
-0.062563
0.195042
0.000792
10.9774
12.6456
0.007754
0.262379
7.5283
9.2459
-0.56421
-0.723201
5.2847
6.9817
0.036547
0.012842
23.643076
0.042229
0.021573
0.094892
0.39
0.49
0.03
0.02
0.07
0
0
0
65.73
6.89
7.3
7.31
12.77
0
0
0
1.56957
1.397792
1.458151
1.367698
2.077204
1.811249
1.424546
1.324305
0.065
122
135,691,237
26,724,200
166.658
C=CCN=C1N(C(=CS1)C2=CC=CO2)/N=C/C3=C(C(=C(C=C3)O)O)O
357.4
C17H15N3O4S
127
2.7
25
3
7
5
1
8.2565
9.2958
0.049159
0.191424
11.3773
12.5773
0.913838
0.686745
1.047575
0.009238
8.3589
10.7811
0.456587
0.543125
10.4532
12.485
0.060584
-0.005444
2.0288
3.8171
0.645605
0.117168
77.457355
0.236296
0.581835
0.533315
0.42
0.38
0.1
0.02
0.08
0
0
0
57.13
4.23
17.91
8.97
11.76
0
0
0
0.725699
0.739093
0.79965
0.863524
4.12012
2.824422
5.152405
3.270808
0.054
123
135,691,086
26,724,296
181.398
CN(C)S(=O)(=O)C1=CC=CC(=C1)NC(=S)N/N=C/C2=C(C(=C(C=C2)O)O)O
410.5
C16H18N4O5S2
175
1.2
27
5
8
5
1
10.1226
11.164
0.149325
0.141569
12.0118
13.2118
-0.082164
-0.315365
1.053033
0.015095
13.3973
16.0554
0.045353
0.21395
4.6034
6.4089
-0.151035
0.106883
1.841
4.1966
-1.187046
-0.118998
127.8029
0.089579
0.041041
0.001282
0.36
0.4
0.11
0.04
0.09
0
0
0
46.82
4.42
19.49
15.62
13.65
0
0
0
0.842721
0.845002
2.910305
2.505172
7.277186
3.825811
2.500489
1.527165
0.049
124
135,691,075
26,670,610
162.629
C1C(=O)N(C(=S)S1)/N=C/C2=C(C(=C(C=C2)O)O)O
284.3
C10H8N2O4S2
151
1.4
18
3
7
2
1
6.7974
8.5867
-0.30937
0.060558
7.0497
8.7355
0.533188
0.123359
14.447001
0.102707
8.2804
10.4955
0.466886
0.051096
2.3802
4.9907
-0.104863
-0.452371
2.4202
4.5531
-0.463212
-0.144842
152.116056
2.110001
0.39094
0.583342
0.38
0.31
0.15
0.08
0.08
0
0
0
42.25
2.84
22.51
22.55
9.85
0
0
0
0.964211
0.982966
3.478867
2.103012
3.42137
2.305133
0.983472
1.09611
0.059
125
135,689,013
26,667,191
131.653
CCN(CC)C1=CC(=C(C=C1)/C=N/N2CCN(CC2)CC3=CC=CC=C3Cl)O
400.9
C22H29ClN4O
42.3
4.6
28
1
5
7
1
16.6268
16.6268
-0.052194
-0.040492
9.613
10.804
-0.21968
-0.188848
0.186801
0.000531
16.3422
17.9637
0.039804
0.080787
4.2025
6.9982
0.718712
0.338518
2.7159
4.5995
-0.008497
0.030476
72.91089
0.865617
0.045637
1.028878
0.39
0.51
0.02
0
0.07
0
0.02
0
65.9
7.29
3.99
0
13.97
0
8.84
0
1.729616
1.538949
3.888685
2.566903
6.017232
3.905577
1.547369
1.521513
0.047
126
135,688,989
57,261,057
140.056
C1=CSC(=N1)/N=C/C2=C(C(=CC(=C2)Br)Br)O
362.04
C10H6Br2N2OS
73.7
3.6
16
1
4
2
1
3.356
4.8588
0.243375
0.392239
9.0366
9.0366
-0.559545
-0.341528
0.753903
0.001133
8.8142
10.9329
-0.576087
-0.315161
2.6427
6.3165
0.292336
0.12343
0.0037
0.0055
0.045949
-0.234988
0.000196
1.65658
0.006029
1.129937
0.45
0.27
0.05
0.05
0.09
0.09
0
0
33.18
1.67
4.42
8.86
7.74
44.14
0
0
0.371379
0.53768
3.335301
1.730848
2,382.216216
1,987.8
714.243243
1,148.454545
0.044
127
135,688,244
26,659,931
167.294
CN1CCC2=C(C1)SC(=C2C(=O)N)/N=C/C3=CNC4=CC=CC=C43
338.4
C18H18N4OS
103
2.1
24
2
4
3
1
13.0666
13.0666
-0.137667
-0.026525
7.696
8.5924
0.172902
0.058852
0.033956
0.00058
12.8593
14.8304
-0.046839
0.156035
4.756
6.9285
-0.096994
-0.285486
2.4823
3.6991
0.149169
-0.02876
27.150341
0.183301
0.030515
0.184714
0.43
0.43
0.02
0.02
0.1
0
0
0
63.88
5.36
4.73
9.47
16.56
0
0
0
1.697843
1.520716
2.703806
2.140492
5.180397
4.009191
1.915965
1.873023
0.057
128
135,687,435
57,257,023
147.326
CN1C(=C(C(=O)NC1=O)C(=O)CSC2=NN=C(N2C3CC3)C4=CNC5=CC=CC=C54)N
437.5
C20H19N7O3S
164
1.5
31
3
7
6
1
9.8958
9.8958
0.376165
0.063582
13.5505
14.3681
-0.311044
-0.043303
0.01955
0.000027
11.1303
13.647
-0.371509
-0.088217
6.7953
8.5643
-0.023636
-0.066501
2.8873
3.7993
0.291532
0.239982
16.485732
0.097145
0.028868
0.022841
0.4
0.38
0.06
0.02
0.14
0
0
0
54.91
4.38
10.97
7.33
22.41
0
0
0
0.73029
0.688734
1.637941
1.593475
3.854916
3.591977
2.353514
2.254178
0.051
129
135,686,547
51,086,188
85.9434
CCC1=CC(=CC=C1)NC(=O)CSC2=NN=C(C(=O)N2)CC3=CC=C(C=C3)OC
410.5
C21H22N4O3S
117
3.5
29
2
6
8
1
12.9772
12.9772
0.227016
0.348415
16.3608
16.3608
-0.178756
-0.237163
0
0
8.9877
10.9753
0.297278
0.087387
6.9564
8.3873
0.0164
0.086113
3.5312
5.3465
0.20338
0.139416
26.654673
0.106286
0.224195
0.041251
0.41
0.43
0.06
0.02
0.08
0
0
0
61.45
5.4
11.69
7.81
13.65
0
0
0
0.793189
0.793189
1.292004
1.308562
2.545225
2.052801
1.969982
1.568746
0.052
130
135,686,516
51,085,998
110.235
COC1=CC=C(C=C1)CC2=NN=C(NC2=O)SCC(=O)NC3=CC=CC=C3
382.4
C19H18N4O3S
117
2.7
27
2
6
7
1
18.1844
18.1861
-0.162606
-0.105348
5.2793
6.4702
-0.077197
0.229251
0.186708
0.000011
10.1817
11.7739
0.079566
-0.133012
6.9169
8.3501
-0.144066
-0.070014
2.5849
4.5973
-0.009853
0.039632
21.0881
0.047877
0.118132
0.038336
0.42
0.4
0.07
0.02
0.09
0
0
0
59.67
4.74
12.55
8.38
14.65
0
0
0
3.444472
2.810748
1.472003
1.410031
3.938914
2.561047
2.675887
1.816305
0.053
131
135,684,986
49,679,463
190.801
C1=CC(=C(C=C1/C=N/N2C=NC=N2)O)O
204.19
C9H8N4O2
83.5
1
15
2
5
2
1
8.1044
9.8937
-0.783477
-0.217655
4.7859
5.9859
0.223669
-0.28023
6.545009
0.038211
8.0871
10.1712
0.768678
0.225268
2.6335
5.2807
-0.150086
0.051424
0.0014
0.0028
-0.026076
0.1438
0.00006
0.878677
0.268863
0.034938
0.39
0.35
0.09
0
0.17
0
0
0
52.94
3.95
15.67
0
27.44
0
0
0
1.693391
1.652834
3.070856
1.926108
5,776.5
3,632.571429
1,881.071429
1,885.964286
0.038
132
135,684,904
49,649,491
184.289
COC1=C(C=CC(=C1)/C=N/NC2=CC=CC=C2)O
242.27
C14H14N2O2
53.9
3.4
18
2
4
4
1
8.8499
8.8499
0.148517
0.002234
9.7443
10.9443
0.153757
0.116716
0.195432
0.001276
9.8416
12.6882
0.193471
0.178301
4.952
7.0363
0.542258
0.270684
0.0007
1.8217
0.20344
-0.002923
116.73289
0.894349
0.596925
0.430076
0.44
0.44
0.06
0
0.06
0
0
0
69.41
5.82
13.21
0
11.56
0
0
0
0.908213
0.808631
1.987399
1.803249
14,059.428571
6.965033
7,074.285714
3.862491
0.046
133
135,684,047
49,679,912
124.042
COC1=C(C(=CC(=C1)/C=C/2\CCCC3=C(C4=CC=CC=C4N=C23)C(=O)O)Br)O
440.3
C22H18BrNO4
79.7
4.8
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
11.3533
13.7859
-0.200754
-0.107805
5.7747
7.768
0.0037
-0.225927
3.4777
6.0159
-0.692459
-0.071137
151.474113
0.346139
0.077797
0.116423
0.48
0.39
0.09
0
0.02
0.02
0
0
60.02
4.12
14.53
0
3.18
18.15
0
0
0.937201
0.977466
1.966042
1.774704
3.2646
2.291577
1.660494
1.291245
0.058
134
135,683,923
49,670,423
80.7151
COC1=CC=CC(=C1O)/C=N/NC2=CC=CC=C2C(=O)O
286.28
C15H14N2O4
91.2
3.2
21
3
6
5
1
12.7358
12.7358
0.093627
0.15994
4.5008
5.1063
-0.161665
-0.124679
0.003225
0.000007
10.924
12.499
0.050752
0.059397
4.6384
6.6319
-0.158013
-0.048796
1.0385
2.0307
-0.180835
0.22261
9.704922
0.044355
0.00381
0.008262
0.43
0.4
0.11
0
0.06
0
0
0
62.93
4.93
22.35
0
9.79
0
0
0
2.829675
2.494135
2.355122
1.884679
10.519018
6.15502
4.466442
3.26582
0.053
135
135,683,272
49,669,805
151.355
CC\1=NOC(=O)/C1=C/C2=CC(=C(C=C2)O)Br
282.09
C11H8BrNO3
58.9
2.6
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
6.5297
8.7454
-0.140028
0.037647
3.0221
5.0855
1.244994
0.44791
2.5339
4.7714
0.284879
-0.126817
104.644126
1.220661
0.53994
3.009077
0.46
0.33
0.12
0
0.04
0.04
0
0
46.84
2.86
17.01
0
4.97
28.33
0
0
0.950949
1.07234
2.16065
1.719674
2.576937
1.832879
1.192667
1.06583
0.078
136
135,681,156
49,673,633
86.1402
COC(=O)C1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3C(=O)N2
306.3
C18H14N2O3
67.8
2.6
23
1
4
4
1
14.036
14.036
-0.082582
-0.133217
7.5035
9.9017
0.006427
0.019716
12.451481
0.045742
14.6979
16.17
-0.139667
-0.127745
3.8076
5.7605
-0.248828
0.010761
1.4627
2.6173
-0.010908
0.032729
11.017873
0.018313
0.008669
0.008336
0.49
0.38
0.08
0
0.05
0
0
0
70.58
4.61
15.67
0
9.15
0
0
0
1.870594
1.417534
3.860148
2.807048
10.048472
6.178122
2.603131
2.200932
0.048
137
135,681,143
49,724,890
94.6304
CCOC1=C(C(=CC(=C1)/C=C/C2=NC3=CC=CC=C3C(=O)N2)Br)OC
401.3
C19H17BrN2O3
59.9
3.8
25
1
4
5
1
11.6919
11.6938
0.226863
0.176795
10.9527
12.1527
0.400452
0.264857
0.195434
0.00263
13.1929
15.3141
0.057174
0.219538
4.7969
7.2086
0.546918
0.146952
2.6536
4.2506
0.408604
0.115928
66.745138
0.634902
0.130408
0.876261
0.45
0.4
0.07
0
0.05
0.02
0
0
56.87
4.27
11.96
0
6.98
19.91
0
0
1.06749
0.962239
2.750297
2.124421
4.971699
3.602809
1.807695
1.695902
0.047
138
135,681,138
49,677,350
95.7475
C1=CC=C(C(=C1)/C=C/C2=NC3=CC=CC=C3C(=O)N2)OCC#N
303.3
C18H13N3O2
74.5
2.5
23
1
4
4
1
10.3959
10.3959
0.123288
0.009938
9.76
11.562
-0.338332
-0.317277
2.240977
0.00798
10.9552
13.0712
0.131585
0.146485
5.9548
7.8409
-0.495426
-0.228081
0.9903
2.3172
-0.486429
-0.742427
28.043818
0.060301
0.118261
0.036111
0.5
0.36
0.06
0
0.08
0
0
0
71.28
4.32
10.55
0
13.85
0
0
0
1.065154
0.899144
1.839726
1.667054
11.062506
5.640946
6.013127
3.383782
0.053
139
135,681,071
49,714,984
154.552
CC1CCCCN1CCCNC(=O)C2=C(N=C3C=CC=CN3C2=O)O
344.4
C18H24N4O3
85.2
2.2
25
2
5
5
1
15.6019
15.6019
0.035004
-0.198739
4.2
4.2156
-0.136402
-0.055917
0
0.000004
11.3317
12.9868
0.007279
0.29255
6.0401
8.1048
0.236589
0.175283
3.4454
5.0141
0.439823
0.241092
28.73705
0.054143
0.032771
0.165477
0.37
0.49
0.06
0
0.08
0
0
0
62.77
7.02
13.94
0
16.27
0
0
0
3.714738
3.700992
1.876078
1.602359
3.288936
2.590056
1.753091
1.616402
0.057
140
135,681,068
49,714,975
174.321
C1COCCN1CCNC(=O)C2=C(N=C3C=CC=CN3C2=O)O
318.33
C15H18N4O4
94.5
0.2
23
2
6
4
1
11.6917
11.6917
-0.005899
0.008181
9.7576
9.7576
-0.448604
-0.439786
0
0
12.6511
14.2461
0.21995
-0.160245
3.9513
6.2773
0.214
-0.029231
1.438
3.5688
1.783545
0.533551
62.492251
0.623149
5.027787
6.466615
0.37
0.44
0.1
0
0.1
0
0
0
56.6
5.7
20.1
0
17.6
0
0
0
1.198215
1.198215
3.201756
2.269463
8.797705
3.991846
2.747775
1.758939
0.05
141
135,681,047
49,714,967
91.3532
C1CCC(=CC1)CCNC(=O)C2=C(N=C3C=CC=CN3C2=O)O
313.35
C17H19N3O3
82
2.6
23
2
4
4
1
11.6917
11.6917
0.165229
0.008181
9.7576
9.7576
-0.174843
-0.439786
0
0.000014
9.578
11.4872
-0.165675
-0.377599
5.0805
7.5152
-0.13443
-0.117174
2.3897
4.425
-0.191027
0.055022
89.505687
0.359575
0.122477
0.138014
0.4
0.45
0.07
0
0.07
0
0
0
65.16
6.11
15.32
0
13.41
0
0
0
1.198215
1.198215
1.885248
1.528529
4.008034
2.595977
2.125999
1.69835
0.053
142
135,680,862
56,315,845
34.0125
CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)OCC3=NC4=C(C=CC(=C4)C(=O)OC)C(=O)N3
453.8
C22H16ClN3O6
120
3.3
32
1
8
7
1
12.4806
12.4853
0.088849
-0.219763
8.2163
10.2428
-0.202955
-0.090852
4.5331
0.01228
11.7141
13.8562
-0.128767
-0.134702
6.6348
8.3154
0.15984
0.133716
4.2074
6.1506
-0.549815
-0.534633
48.937661
0.114117
0.146107
0.075583
0.46
0.33
0.12
0
0.06
0
0.02
0
58.22
3.55
21.15
0
9.26
0
7.81
0
1.519005
1.218934
1.765554
1.66633
2.784166
2.252821
1.576936
1.351966
0.043
143
135,680,124
57,261,374
165.995
CC1=C(C=CC=C1Cl)NC(=O)CNC(=O)CCCC2=NC3=CC=CC=C3C(=O)N2
412.9
C21H21ClN4O3
99.7
2.1
29
3
4
7
1
14.2832
14.2832
0.087891
0.119785
14.2658
16.6658
0.192882
0.151694
12.507661
0.059942
16.7048
19.0362
-0.035931
0.046287
4.2407
5.9807
0.195829
0.393682
3.1038
4.8565
-0.26982
-0.14195
50.553037
0.070304
0.085332
0.016959
0.42
0.42
0.06
0
0.08
0
0.02
0
61.09
5.13
11.63
0
13.57
0
8.59
0
1.00122
0.857037
3.939161
3.182938
5.382048
3.919736
1.366293
1.231484
0.06
144
135,679,290
26,724,231
171.252
CC1=CC(=CC=C1)N/N=C/C2=C(C(=C(C=C2)O)O)O
258.269
C14H14N2O3
85.1
2.8
19
4
5
3
1
7.5259
8.5672
0.159183
0.288785
9.7579
10.9579
-0.09036
-0.019932
1.052772
0.001332
11.1774
13.7515
-0.005481
-0.00062
3.5406
5.6156
-0.245311
-0.182763
0.8909
1.9669
0.301699
-0.124637
33.030228
0.285779
0.279029
0.108806
0.42
0.42
0.09
0
0.06
0
0
0
65.11
5.46
18.58
0
10.85
0
0
0
0.771262
0.781829
3.156923
2.448803
12.546189
6.991459
3.974183
2.855051
0.043
145
135,679,010
49,678,014
176.47
CC1CCCC(N1/N=C/C2=CC(=C(C=C2)O)O)C
248.32
C14H20N2O2
56.1
3.1
18
2
4
2
1
4.9444
4.9444
-0.477982
-0.27813
9.7503
10.9503
-0.096758
-0.093759
0.195432
0.001019
9.2167
11.5051
0.11963
0.47058
3.9704
5.7122
-0.537051
-0.360815
2.9324
4.8391
-0.830485
-0.223894
57.759734
0.022487
0.006889
0.003584
0.37
0.53
0.05
0
0.05
0
0
0
67.72
8.12
12.89
0
11.28
0
0
0
0.507102
0.451531
2.321353
2.014128
3.143057
2.377529
1.353976
1.180426
0.092
146
135,678,731
57,267,531
159.612
C1COCCN1S(=O)(=O)C2=CC=CC(=C2)C(=O)N/N=C/C3=C(C(=CC(=C3)Cl)[N+](=O)[O-])O
468.9
C18H17ClN4O7S
163
2.3
31
2
9
5
1
14.2846
15.3248
0.191061
0.226859
9.761
11.8636
-0.369461
-0.476787
10.906707
0.064167
14.2283
16.7744
-0.172016
-0.346964
5.1344
7.1897
-0.016777
-0.200307
2.5628
5.4223
0.928778
-0.038842
223.914161
0.740519
7.897237
6.143816
0.38
0.35
0.15
0.02
0.08
0
0.02
0
46.11
3.65
23.89
6.84
11.95
0
7.56
0
1.463436
1.29175
2.771171
2.333115
5.551857
3.093595
2.003434
1.32595
0.055
147
135,676,942
49,680,307
121.184
COC1=C(C(=CC(=C1)/C=C/C2=NC3=CC=CC=C3C(=O)N2)Br)O
373.2
C17H13BrN2O3
70.9
3.1
23
2
4
3
1
10.3959
11.4352
0.174906
0.122262
9.6027
10.8027
0.382091
0.242956
1.047575
0.010918
11.5156
14.0489
0.015225
0.094025
4.7482
6.5771
0.504152
0.114458
1.4499
2.4327
0.014277
0.044452
20.734018
0.493033
0.070045
0.114643
0.47
0.36
0.08
0
0.06
0.03
0
0
54.71
3.51
12.86
0
7.51
21.41
0
0
1.082602
1.05855
2.425256
2.136033
7.942341
5.775024
3.274847
2.703621
0.042
148
135,676,326
49,671,733
132.87
C/C(=N\N(C1=CC=CC=C1)C2=CC=CC=C2)/C3=CC=C(C=C3)O
302.4
C20H18N2O
35.8
5.1
23
1
3
4
1
7.796
7.796
-0.530588
-0.5351
9.7579
10.9579
-0.51725
-0.551459
0.195432
0.001065
8.9022
11.3331
-0.548683
-0.517174
7.5394
9.4792
0.009501
0.028163
3.2908
4.8368
-0.546668
-0.364306
53.145571
0.200793
0.087778
0.032243
0.49
0.44
0.02
0
0.05
0
0
0
79.44
6
5.29
0
9.26
0
0
0
0.798942
0.71145
1.180757
1.195576
2.705178
2.343099
2.291054
1.959808
0.041
149
135,676,315
49,680,282
114.17
C1=CC=C2C(=C1)C=NN=C2N/N=C/C3=CC(=C(C(=C3)Br)O)Br
422.07
C15H10Br2N4O
70.4
4.1
22
2
5
3
1
9.0686
10.1093
-0.042079
0.07471
9.7621
10.9621
0.097151
0.096817
1.05121
0.002344
11.3161
13.7126
0.140141
0.141372
4.1326
6.2464
-0.19957
-0.138394
0.0015
0.2674
0.151904
-5.373753
1.814343
0.233141
612.55054
588.622241
0.47
0.31
0.03
0
0.12
0.06
0
0
42.69
2.39
3.79
0
13.27
37.86
0
0
0.92896
0.922205
2.738252
2.19528
7,544.066667
51.281227
2,755.066667
23.359761
0.037
150
135,676,274
49,724,801
159.025
C1=CC(=NN=C1N/N=C/C2=CC(=C(C(=C2)Br)O)Br)Cl
406.46
C11H7Br2ClN4O
70.4
3.8
19
2
5
3
1
10.3961
12.4674
-0.428248
-0.164353
3
4.2
-0.428934
-0.332295
12.315073
0.010012
9.7374
12.7215
0.402339
0.122219
2.7786
5.7539
-0.125224
0.111069
0.0008
0.0022
-0.16476
0.00184
0.000155
1.705835
0.520293
0.066197
0.42
0.27
0.04
0
0.15
0.08
0.04
0
32.51
1.74
3.94
0
13.78
39.32
8.72
0
3.465367
2.968429
3.504427
2.210935
12,171.75
5,782.5
3,473.25
2,615.409091
0.03
151
135,676,249
26,670,539
143.618
C/C(=N\NC1=CC=CC=C1Cl)/C2=C(C=C(C=C2)OC)O
290.74
C15H15ClN2O2
53.9
4
20
2
4
4
1
7.7832
8.8262
0.270473
0.334705
10.961
10.961
0.228677
0.227843
0.084259
0.00015
11.8498
13.7982
0.038967
0.032578
4.7342
6.2549
-0.437143
-0.157212
1.9226
4.04
-0.61405
-0.132212
39.359462
0.027737
0.035479
0.002929
0.43
0.43
0.06
0
0.06
0
0.03
0
61.97
5.2
11.01
0
9.64
0
12.19
0
0.710081
0.805237
2.503021
2.205983
6.163425
3.415396
2.462395
1.548243
0.051
152
135,676,232
49,680,113
170.986
C1=CC2=C(C=CN=C2C=C1Cl)N/N=C/C3=C(C(=C(C=C3)O)O)O
329.74
C16H12ClN3O3
98
3.4
23
4
6
3
1
9.0686
11.1418
0.082854
0.152989
9.7621
10.9621
0.233868
0.141206
12.365913
0.046243
11.4187
14.8408
0.169306
0.042877
4.3851
6.4441
-0.470001
-0.240737
0.9135
1.8486
0.201954
-0.083048
43.41244
1.060374
1.00281
0.028752
0.46
0.34
0.09
0
0.09
0
0.03
0
58.28
3.67
14.56
0
12.74
0
10.75
0
0.92896
1.016393
2.603977
2.303006
12.499945
8.028129
4.800328
3.485935
0.044
153
135,676,173
57,262,191
57.4989
COC1=CC(=CC(=C1O)OC)/C=N/NC(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=CS3
461.5
C20H19N3O6S2
163
3
31
3
9
8
1
7.5487
7.5487
0.545188
0.672716
18.0378
19.2378
0.29116
0.110971
0.195432
0.003994
12.7832
16.574
0.099805
0.005242
6.8635
8.4852
-0.335254
-0.240806
3.5158
5.0787
0.285188
0.214896
92.313488
1.464533
1.683038
0.031099
0.4
0.38
0.12
0.04
0.06
0
0
0
52.05
4.15
20.8
13.89
9.11
0
0
0
0.418493
0.392389
1.86249
1.953283
3.635929
3.263434
1.952187
1.670743
0.039
154
135,676,161
49,676,838
190.531
C1=CC=C(C=C1)N(C2=CC=CC=C2)/N=C/C3=C(C(=C(C=C3)O)O)O
320.3
C19H16N2O3
76.3
4.2
24
3
5
4
1
9.0921
10.1314
0.145652
0.069734
9.7579
10.9579
0.38697
0.334753
1.047575
0.007767
9.4139
12.1843
-0.567904
-0.487703
7.5902
9.6209
-0.131278
-0.123618
2.7727
4.627
0.466668
0.229829
108.826958
0.328714
0.46786
0.217903
0.48
0.4
0.08
0
0.05
0
0
0
71.24
5.03
14.98
0
8.74
0
0
0
0.931768
0.924575
1.24027
1.266441
3.39521
2.633305
2.737476
2.079295
0.045
155
135,676,154
26,724,336
111.451
CC1=CC(=O)NC(=N1)N/N=C\2/CCCC/C2=C\C3=CC=CC=C3
308.4
C18H20N4O
65.9
2.7
23
2
3
3
1
11.4565
11.4565
0.593045
0.141793
7.5124
8.7124
-0.448459
-0.345154
0.195432
0.001494
9.4422
11.046
0.82905
0.595318
7.3506
9.1377
-0.282903
-0.118523
2.4524
4.3705
-0.465156
-0.307162
30.223212
0.067553
0.082424
0.026434
0.42
0.47
0.02
0
0.09
0
0
0
70.11
6.54
5.19
0
18.17
0
0
0
1.525012
1.314965
1.284548
1.208838
3.850188
2.5274
2.997309
2.090768
0.061
156
135,676,152
49,680,713
163.089
CC/C(=N\NC1=C2C=CC(=CC2=NC=C1)Cl)/C3=CC=C(C=C3)O
325.8
C18H16ClN3O
57.5
4.8
23
2
4
4
1
9.0686
11.1418
-0.049355
-0.064724
9.7621
9.7621
0.01021
0.069391
5.197037
0.022386
11.3369
14.2919
0.034455
-0.052819
5.8401
7.9768
-0.106726
0.064578
1.4053
2.6668
-0.579427
-0.483673
63.441958
0.563358
0.334654
0.021243
0.46
0.41
0.03
0
0.08
0
0.03
0
66.36
4.95
4.91
0
12.9
0
10.88
0
0.92896
1.141332
1.941217
1.791683
8.067245
5.359195
4.155767
2.99115
0.046
157
135,676,134
49,676,199
119.568
C/C(=N\NC(=S)NCCC1=CC=CC=C1)/C2=C(C=C(C=C2)O)O
329.4
C17H19N3O2S
109
3.1
23
4
4
5
1
9.0788
10.1201
-0.175079
-0.339619
14.2657
15.4657
-0.057952
0.054976
1.052772
0.005776
8.8064
10.9213
0.146792
0.202764
5.9593
8.2986
-0.227267
0.133083
2.759
4.5625
0.046801
0.092313
79.612967
0.074566
0.08562
0.043764
0.4
0.45
0.05
0.02
0.07
0
0
0
61.98
5.81
9.71
9.73
12.76
0
0
0
0.636408
0.654358
1.477757
1.316041
3.191881
2.39371
2.159949
1.818871
0.045
158
135,676,089
49,676,808
153.32
CC1=NC2=CC=CC=C2C(=O)N1/N=C/C3=C(C(=C(C=C3)O)O)O
311.29
C16H13N3O4
106
1.4
23
3
6
2
1
11.7032
12.7425
-0.012032
-0.009926
5.2399
5.2399
-0.159958
-0.115807
0.082481
0.000321
11.1101
13.7956
-0.09056
-0.033789
4.5813
6.2943
-0.883517
-0.358717
1.6893
2.9489
-0.223621
-0.126819
33.576107
0.089778
0.119068
0.001002
0.44
0.36
0.11
0
0.08
0
0
0
61.73
4.21
20.56
0
13.5
0
0
0
2.233478
2.431821
2.425098
2.191761
6.576748
4.678219
2.711952
2.134457
0.047
159
135,676,074
26,670,628
136.058
CC1=C(C=CC(=C1O)/C(=N\N)/CC2=NC3=CC=CC=C3C=C2)O
307.3
C18H17N3O2
91.7
3.1
23
3
5
3
1
10.3959
11.4348
0.168906
0.099545
8.7035
8.7035
0.32666
0.003728
0.082291
0.001501
8.7774
10.8179
0.001789
0.260906
4.9347
6.9342
-0.017032
-0.038981
2.6147
4.6083
0.246344
0.098552
66.159477
0.069978
0.110365
0.213426
0.45
0.42
0.05
0
0.08
0
0
0
70.34
5.58
10.41
0
13.67
0
0
0
1.194451
1.313816
1.77871
1.560079
3.356943
2.347482
1.887291
1.50472
0.035
160
135,676,063
26,661,382
130.153
C1=CC=C2C(=C1)C(=O)N(C2=O)/N=C/C3=C(C(=C(C=C3)O)O)O
298.25
C15H10N2O5
110
1.5
22
3
6
2
1
11.6667
12.8666
0.08875
0.026318
4.0498
5.9279
0.114069
-0.007456
8.020404
0.062546
10.7727
13.2865
0.102883
-0.031716
2.8973
4.8467
0.005667
-0.012835
1.6302
2.9079
0.065421
-0.022823
39.203167
0.408517
0.245056
0.05691
0.47
0.31
0.16
0
0.06
0
0
0
60.41
3.38
26.82
0
9.39
0
0
0
2.880809
2.170516
3.718186
2.74135
6.608208
4.569105
1.777267
1.666735
0.044
161
135,676,000
49,675,855
153.222
COC1=CC(=CC(=C1O)OC)/C=N/NC2=NN=C(C=C2)Cl
308.72
C13H13ClN4O3
88.9
2.3
21
2
7
5
1
8.8499
9.8912
0.136139
0.076481
9.7443
10.9443
0.585827
0.221015
1.052772
0.033329
11.307
13.7872
-0.48079
-0.352626
5.4766
7.1639
-0.620224
-0.36829
1.1726
2.3891
-2.481709
-1.661798
25.916852
0.065342
0.034411
0.001008
0.38
0.38
0.09
0
0.12
0
0.03
0
50.58
4.24
15.55
0
18.15
0
11.48
0
0.908213
0.903776
2.064602
1.924538
9.642674
5.770876
4.670476
2.998577
0.033
162
135,675,967
49,680,238
174.125
C1C(=O)N(C(=S)S1)/N=C/C2=CC(=C(C(=C2)Br)O)Br
410.1
C10H6Br2N2O2S2
110
3.5
18
1
5
2
1
8.8544
9.8937
-0.550797
-0.056521
4.4741
6.4717
-0.15702
-0.144487
8.532453
0.01509
8.2692
10.3661
-0.467464
0.003171
2.3747
5.2467
-0.294697
-0.24135
1.4604
3.0868
-0.070538
-0.034956
95.935433
0.185287
0.013528
0.260734
0.42
0.25
0.08
0.08
0.08
0.08
0
0
29.29
1.47
7.8
15.64
6.83
38.97
0
0
1.979035
1.528764
3.482208
1.975737
5.662284
3.358203
1.626061
1.699721
0.062
163
135,675,946
49,680,188
70.2662
C1=CC(=C(C(=C1/C=N/NC2=NN=C(C=C2)Cl)O)O)O
280.67
C11H9ClN4O3
111
1.7
19
4
7
3
1
6.4866
7.5259
-0.073159
0.317048
9.7579
12.1579
0.485669
0.263119
20.946162
0.138994
9.7408
13.1322
0.40012
0.168794
3.0382
5.2164
0.141259
0.011466
0.8003
1.716
0.101878
0.110898
45.757255
2.299537
0.981754
0.078579
0.39
0.32
0.11
0
0.14
0
0.04
0
47.07
3.23
17.1
0
19.96
0
12.63
0
0.664754
0.619013
3.206109
2.517483
12.171436
7.652797
3.796326
3.03986
0.034
164
135,675,930
49,672,834
148.521
C1=CC=C2C(=C1)C(=CN2)/C=N/NC3=CC(=C(C=C3)Cl)C(=O)O
313.74
C16H12ClN3O2
77.5
3.8
22
3
4
4
1
10.852
12.0276
0.015922
-0.131548
9.3199
10.2165
-0.273362
-0.141614
0.683621
0.004306
12.3976
14.3369
-0.107126
-0.041132
3.7713
5.8692
-0.066936
-0.15066
0.1256
1.9335
-0.058648
-1.023379
54.101383
0.151434
1.308718
1.78134
0.47
0.35
0.06
0
0.09
0
0.03
0
61.25
3.86
10.2
0
13.39
0
11.3
0
1.16439
1.177272
3.287354
2.442735
98.707006
7.414999
30.026274
3.035531
0.058
165
135,675,925
26,724,224
133.545
COC1=CC(=CC(=C1O)OC)/C=N/NC(=O)NC2CCCCC2
321.37
C16H23N3O4
92.2
2.4
23
3
5
5
1
10.1538
10.1538
0.137928
0.082455
11.9937
13.1937
0.23346
0.211442
0.195432
0.00097
11.9304
14.2599
-0.226755
-0.010767
6.9892
8.6408
-0.195459
-0.139914
2.948
4.8765
0.531972
0.365298
55.052173
0.054502
0.169318
0.10739
0.35
0.5
0.09
0
0.07
0
0
0
59.8
7.21
19.91
0
13.08
0
0
0
0.846594
0.769595
1.706976
1.650299
4.046947
2.924208
2.370828
1.771927
0.09
166
135,675,544
57,262,667
106.137
C1=CC(=CC=C1C(=O)N/N=C/C2=CC(=C(C=C2)O)O)N3C=NN=N3
324.29
C15H12N6O3
126
1.4
24
3
7
4
1
14.3496
16.3908
-0.024255
0.037495
5.2387
8.2342
-0.105359
0.108244
148.472803
0.277236
13.2035
16.3396
0.02287
0.005398
3.3286
5.7807
0.051196
0.017043
0.8749
1.5961
0.124692
0.27443
30.758673
1.129361
0.273983
0.071198
0.42
0.33
0.08
0
0.17
0
0
0
55.56
3.73
14.8
0
25.91
0
0
0
2.739153
1.990576
3.966683
2.826578
15.091439
10.237203
3.804549
3.621766
0.041
167
135,659,949
56,323,104
86.1846
CN(CC(=O)NC1=CC(=CC=C1)F)C(=O)CCCC2=NC3=CC=CC=C3C(=O)N2
396.4
C21H21FN4O3
90.9
1.4
29
2
5
7
1
14.2832
15.3226
0.079947
0.037707
14.2658
15.4658
0.268491
0.121466
1.047834
0.010917
9.0973
10.9253
-0.20396
-0.323711
9.068
10.4879
-0.115403
-0.02549
2.8464
5.057
-0.069596
-0.04033
32.922153
0.050202
0.180598
0.060028
0.42
0.42
0.06
0
0.08
0
0
0.02
63.63
5.34
12.11
0
14.13
0
0
4.79
1.00122
0.990741
1.003231
1.041705
3.196072
2.160431
3.185779
2.073937
0.059
168
135,659,552
56,317,079
163.739
COC1=CC(=CC(=C1O)OC)/C=N/NC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCC3
433.5
C20H23N3O6S
126
2.1
30
2
8
7
1
7.5487
7.5487
0.302052
0.162278
15.7878
16.9878
0.094238
0.010679
0.195432
0.001887
12.1704
14.7319
-0.140393
-0.179398
7.1317
8.8168
-0.166047
0.096729
2.7229
5.4715
-1.448564
-0.438111
140.754783
0.146797
0.107709
0.001683
0.38
0.43
0.11
0.02
0.06
0
0
0
55.42
5.35
22.15
7.4
9.69
0
0
0
0.478135
0.44436
1.706522
1.67089
4.469646
2.692479
2.619156
1.611405
0.055
169
135,659,329
26,670,456
131.964
COC1=CC(=CC(=C1O)OC)/C=N/N2C=C(NC2=S)C3=CC=CC=C3
355.4
C18H17N3O3S
98.4
2.8
25
2
5
5
1
7.2774
7.2983
-0.181259
0.020854
12.847
14.047
0.107407
0.151589
0.19561
0.000676
11.9041
14.4401
0.127819
0.279289
6.6304
8.1967
0.054776
0.08605
2.6913
4.4272
-0.266772
-0.201462
47.544228
0.09734
0.11062
0.028955
0.43
0.4
0.07
0.02
0.07
0
0
0
60.83
4.82
13.5
9.02
11.82
0
0
0
0.566467
0.519563
1.795382
1.761697
4.423178
3.261678
2.463642
1.851441
0.03
170
135,659,063
90,341,711
68.233
CN\1CC(=O)N/C1=N/C(=O)NC2=CC(=CC=C2)Cl
266.68
C11H11ClN4O2
73.8
1.2
18
2
2
1
1
4.2033
5.2179
0.284965
-0.110855
4.5224
5.1898
-0.283073
-0.057279
0.209962
0.009264
8.9765
11.133
0.327254
-0.117796
2.279
4.7116
0.131257
0.098483
2.4619
4.7372
0.691476
0.223371
142.46811
0.956214
1.923723
1.159898
0.38
0.38
0.07
0
0.14
0
0.03
0
49.54
4.16
12
0
21.01
0
13.29
0
0.92944
1.005414
3.938789
2.362892
3.646168
2.350122
0.925708
0.994596
0.066
171
135,656,310
49,647,206
170.159
COC1=C(C(=CC(=C1)/C=N/N2C(=NNC2=S)C3CCCCC3)Br)O
411.3
C16H19BrN4O2S
102
4
24
2
5
4
1
6.7628
7.9019
-0.026469
0.146274
8.2255
10.2366
-0.14275
-0.220896
9.97787
0.038656
9.9333
12.0593
-0.03333
-0.270305
4.2297
6.6029
0.648022
0.432064
3.7678
5.7489
-0.679175
-0.357921
99.909778
0.800315
0.159884
0.230499
0.37
0.44
0.05
0.02
0.09
0.02
0
0
46.72
4.66
7.78
7.79
13.62
19.43
0
0
0.822175
0.771926
2.348464
1.826364
2.636366
2.097671
1.122591
1.14855
0.044
172
135,656,306
26,666,384
56.9598
CCCCN1C(=C(C(=O)NC1=O)/C=C\2/C=CC=N2)O
261.279
C13H15N3O3
82
0.4
19
2
4
4
1
7.6989
7.6989
0.290061
0.240434
6.0429
6.7929
0.179901
0.074488
0.011649
0.000208
9.1204
10.9579
0.115661
-0.21533
5.2465
7.266
-0.14983
-0.348595
2.3258
4.2531
-0.47369
0.039242
51.14946
0.451739
0.089967
0.075342
0.38
0.44
0.09
0
0.09
0
0
0
59.76
5.79
18.37
0
16.08
0
0
0
1.274041
1.133375
1.738378
1.508106
3.921403
2.57645
2.255783
1.708401
0.055
173
135,656,301
26,658,395
61.8124
C1=CC=C2C(=C1)N=C(O2)/C(=C/C3=CC=C(C=C3)O)/C#N
262.26
C16H10N2O2
70.1
3.2
20
1
4
2
1
11.6667
12.8666
-0.120972
-0.022382
4.0498
4.9205
-0.12053
0.17519
0.694896
0.000325
10.9896
13.6712
-0.083999
-0.06151
3.334
5.4752
-0.465348
-0.403059
2.4196
4.3162
0.000777
0.063492
118.591607
0.342011
0.262536
0.095577
0.53
0.33
0.07
0
0.07
0
0
0
73.27
3.84
12.2
0
10.68
0
0
0
2.880809
2.614897
3.296221
2.496932
4.541908
3.167416
1.377914
1.268523
0.049
174
135,656,300
26,666,173
58.4295
CC1=CC(=NN1CC(=O)N/N=C/C2=CNC3=CC=CC=C32)C
295.34
C16H17N5O
75.1
2.2
22
2
3
4
1
13.338
13.338
0.226468
0.006035
10.3011
10.3011
-0.237652
-0.04059
0
0.000011
14.4568
16.2533
-0.241328
0.052803
3.3727
5.4422
-0.046497
-0.222808
2.8781
4.9219
-0.961921
-0.716383
57.738048
0.100545
0.014827
0.145006
0.41
0.44
0.03
0
0.13
0
0
0
65.07
5.8
5.42
0
23.71
0
0
0
1.294813
1.294813
4.286417
2.986531
5.023036
3.302241
1.171849
1.105711
0.059
175
135,656,272
49,647,107
111.92
C1C2CC3CC1CC(C2)(C3)NC(=O)N/N=C/C4=CC=C(C=C4)O
313.4
C18H23N3O2
73.7
3.3
23
3
3
3
1
12.8662
13.6347
-0.374783
-0.324845
5.6392
5.7827
-0.03194
-0.17246
0.014943
0.000063
12.5086
14.8097
0.387366
0.562843
3.4398
5.1336
-0.111081
-0.049418
2.5212
4.3254
-0.002904
-0.001338
49.449807
0.063003
0.089468
0.047603
0.39
0.5
0.04
0
0.07
0
0
0
68.98
7.4
10.21
0
13.41
0
0
0
2.281565
2.357843
3.636432
2.884857
4.961368
3.423891
1.36435
1.18685
0.09
176
135,652,600
49,667,158
74.4689
C1=CC=C(C=C1)N2C3=C(C(=O)NC(=N3)SCC(=O)N)SC2=S
350.4
C13H10N4O2S3
170
1.7
22
2
6
4
1
9.1518
10.188
-0.604024
-0.33778
6.9238
8.1238
-0.283431
-0.076957
1.039572
0.00017
7.6777
10.7447
-1.118397
-0.469252
7.4655
9.7275
-0.160045
-0.144116
2.0176
4.1168
0.331236
-0.129061
212.090096
0.135964
0.469688
0.715565
0.41
0.31
0.06
0.09
0.12
0
0
0
44.56
2.88
9.13
27.45
15.99
0
0
0
1.321789
1.254093
1.028424
1.10457
3.805363
2.609964
3.700188
2.362879
0.048
177
135,652,277
49,667,071
115.788
CCCCNC1=NN=C(C(=O)N1)CC2=CC=C(C=C2)Cl
292.76
C14H17ClN4O
65.9
2.6
20
2
3
6
1
8.8208
8.8208
0.53177
0.479788
11.864
13.064
-0.288858
-0.026381
0.195432
0.000026
12.6882
14.4482
-0.560647
-0.107291
3.3105
5.3507
-0.024621
0.129622
1.8543
4.1859
0.127928
0.059753
70.093689
0.013235
0.08106
0.192002
0.38
0.46
0.03
0
0.11
0
0.03
0
57.44
5.85
5.46
0
19.14
0
12.11
0
0.743493
0.675199
3.832714
2.700245
6.842582
3.451635
1.78531
1.278268
0.078
178
135,651,685
49,820,501
81.3852
CC/C(=N\NC(=O)C1=CC=CC=C1Cl)/C2=C(N(C(=O)NC2=O)C3CCCCC3)O
418.9
C20H23ClN4O4
111
3.3
29
3
5
5
1
9.0804
10.1172
0.21573
0.280499
14.2671
14.2671
-0.010313
0.03462
0.081298
0.000147
13.8524
15.5865
-0.169632
-0.352319
5.2818
7.1098
-0.30438
-0.287371
3.9763
6.269
0.61496
0.269815
52.819602
0.113393
0.602299
0.45479
0.38
0.44
0.08
0
0.08
0
0.02
0
57.35
5.53
15.28
0
13.38
0
8.46
0
0.636457
0.709128
2.622667
2.192256
3.483741
2.486282
1.32832
1.13412
0.049
179
135,651,380
26,725,710
136.592
C1=CC=C2C(=C1)C(=CN2)/C=N/N3C(=NNC3=S)C4=CC=CC=C4F
337.4
C17H12FN5S
87.9
3.5
24
2
4
3
1
7.8648
8.8285
0.58493
0.280682
8.5339
8.5339
0.000397
0.218722
0.052428
0.004825
8.063
11.09
-0.257351
-0.306088
5.9305
8.5301
0.247953
0.276889
3.6701
5.5225
-0.174526
-0.240355
212.474807
1.091539
0.657232
0.287327
0.47
0.33
0
0.03
0.14
0
0
0.03
60.52
3.59
0
9.5
20.76
0
0
5.63
0.921595
1.034521
1.359582
1.300102
2.196943
2.008148
1.615896
1.544608
0.045
180
135,651,186
26,670,918
135.354
CC1=CC(=NN1)C2=NNC(=S)N2/N=C/C3=CC(=C(C(=C3)OC)O)OC
360.4
C15H16N6O3S
139
1.9
25
3
7
5
1
7.7907
7.8116
-0.078502
0.084865
7.61
10.2366
0.184632
-0.116616
21.495857
0.297707
9.5001
11.9272
0.256923
0.051268
6.2854
8.2092
0.188112
-0.008159
5.114
6.5107
-0.294707
-0.206687
42.530594
0.618189
0.22244
0.082371
0.37
0.39
0.07
0.02
0.15
0
0
0
49.99
4.48
13.32
8.9
23.32
0
0
0
1.023745
0.763105
1.511455
1.452906
1.857665
1.831938
1.229057
1.260878
0.038
181
135,651,101
26,661,019
116.939
CC1=CC(=NN1)C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)O)OC
330.37
C14H14N6O2S
130
1.9
23
3
6
4
1
6.6725
7.8116
0.165889
0.066279
7.61
10.2366
0.064409
-0.294726
36.041769
0.559008
9.9279
11.8767
0.158556
-0.068621
6.3693
8.1575
-0.118284
0.037207
3.8645
5.4063
-0.489313
-0.292893
28.868406
0.128816
0.091321
0.010983
0.38
0.38
0.05
0.03
0.16
0
0
0
50.9
4.27
9.69
9.7
25.44
0
0
0
0.876807
0.763105
1.558711
1.455924
2.569
2.196826
1.648156
1.508888
0.037
182
135,650,998
49,646,391
155.899
C1=CC=C(C=C1)OCC2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)O
405.3
C16H13BrN4O2S
102
3.6
24
2
5
5
1
9.2417
10.3807
0.318846
0.503406
8.6596
9.0366
0.387058
0.50857
0.195208
0.000058
7.4962
8.7467
-0.248432
-0.379784
7.708
10.1329
0.640483
0.430238
2.6467
6.0213
-0.174635
-0.250035
104.712774
0.28643
0.815147
2.210541
0.43
0.35
0.05
0.03
0.11
0.03
0
0
47.42
3.23
7.9
7.91
13.82
19.72
0
0
1.06722
1.14874
0.972522
0.863198
2.832282
1.452627
2.912306
1.682843
0.035
183
135,650,969
49,667,956
165.17
C1=CC=C(C=C1)OCC2=NNC(=S)N2/N=C/C3=C(C=C(C=C3)O)O
342.4
C16H14N4O3S
122
2.6
24
3
6
5
1
10.2988
11.3381
0.112458
0.225834
8.4508
9.2485
0.631327
0.40363
0.330992
0.002837
6.9927
9.7222
-0.470889
-0.604841
8.2779
10.6907
-0.22407
-0.215714
2.6653
5.4506
-0.013727
-0.200312
336.475002
0.816382
1.742642
0.992638
0.42
0.37
0.08
0.03
0.11
0
0
0
56.13
4.12
14.02
9.36
16.36
0
0
0
1.218678
1.225939
0.844743
0.909407
2.623607
1.783694
3.105804
1.96138
0.035
184
135,650,885
49,646,224
138.981
COC1=C(C=CC(=C1)/C=N/N2C(=NNC2=S)C3CCCCC3)O
332.4
C16H20N4O2S
102
3.3
23
2
5
4
1
6.7628
7.9019
-0.026469
0.084643
8.2255
10.2366
-0.14275
-0.314493
9.97787
0.066542
8.7826
11.5029
-0.087722
-0.356793
5.9303
8.3243
0.046676
0.317676
3.9824
5.5819
-0.62577
-0.310107
108.505158
0.708683
0.394418
0.021296
0.37
0.47
0.05
0.02
0.09
0
0
0
57.81
6.06
9.63
9.64
16.85
0
0
0
0.822175
0.771926
1.480971
1.381846
2.205354
2.06075
1.489127
1.491302
0.047
185
135,650,835
49,647,531
168.555
C1=CC=C(C=C1)OCC2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)O)O
342.4
C16H14N4O3S
122
2.6
24
3
6
5
1
7.8507
9.8937
-0.335248
-0.049203
10.403
11.603
0.250323
0.439952
11.579527
0.005839
7.0992
9.9639
-0.446912
-0.540477
8.2214
10.7107
-0.360651
-0.403643
2.7271
5.212
0.079939
-0.087563
314.000693
1.036583
1.315855
0.793038
0.42
0.37
0.08
0.03
0.11
0
0
0
56.13
4.12
14.02
9.36
16.36
0
0
0
0.754657
0.852685
0.863503
0.930275
2.603205
1.911723
3.014704
2.055008
0.033
186
135,650,782
26,666,310
73.2287
CC1=CC=NN1CC(=O)N/N=C/C2=C(NN=C2)C3=CC=CC=C3
308.34
C16H16N6O
88
1.7
23
2
4
5
1
12.8498
12.8498
0.215477
-0.057247
9.3186
10.6164
0.498982
0.223193
0.31272
0.013137
12.5026
14.2066
-0.468432
-0.17938
5.5836
7.2612
0.290766
0.283937
3.0623
4.9549
0.506705
0.442539
29.270739
0.017984
0.039189
0.085624
0.41
0.41
0.03
0
0.15
0
0
0
62.32
5.23
5.19
0
27.26
0
0
0
1.378941
1.210373
2.239165
1.956509
4.082748
2.867182
1.823335
1.465458
0.055
187
135,650,685
26,667,195
87.2536
CC1=CC=C(C=C1)N2C(=O)C(=C(N2)C)/C=N/C3=CC=CC(=N3)C
306.4
C18H18N4O
57.6
3.4
23
1
4
3
1
10.1794
10.1794
0.259863
0.369612
11.4841
11.4841
0.332936
0.313315
0
0
13.7161
15.4514
0.040478
-0.01198
5.1507
6.875
-0.8573
-0.467675
2.9009
4.3004
-0.775903
-0.531307
17.535599
0.020038
0.019146
0.001305
0.44
0.44
0.02
0
0.1
0
0
0
70.57
5.92
5.22
0
18.29
0
0
0
0.886391
0.886391
2.662958
2.247476
4.728222
3.593015
1.775552
1.598688
0.05
188
135,650,621
26,671,416
135.022
C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3C(=O)N2/N=C/C4=CC(=C(C=C4)O)O
387.4
C22H17N3O4
94.7
3.5
29
2
6
5
1
10.3959
11.4352
0.533106
0.37672
12.0124
12.0124
-0.059379
-0.138523
0.082481
0.001627
10.8644
13.5137
0.470284
0.434527
7.5298
9.0736
-0.536993
-0.43887
2.7808
4.7917
0.002305
-0.171274
67.64338
0.2003
0.556944
0.10261
0.48
0.37
0.09
0
0.07
0
0
0
68.21
4.42
16.52
0
10.85
0
0
0
0.865431
0.95195
1.442854
1.489343
3.906933
2.820231
2.707782
1.893608
0.046
189
135,650,540
26,658,996
80.0745
COC1=C(C=CC(=C1)/C=N/NC2=CC=CC=N2)O
243.26
C13H13N3O2
66.7
2.4
18
2
5
4
1
8.8499
8.8499
0.006364
0.002234
9.7443
10.9443
0.280991
0.116716
0.195432
0.003261
9.7221
12.5459
0.359546
0.236881
4.9522
7.036
0.41558
0.229498
0.0008
1.8216
0.41837
-0.00092
114.790097
0.943117
1.146776
0.57529
0.42
0.42
0.06
0
0.1
0
0
0
64.19
5.39
13.15
0
17.27
0
0
0
0.908213
0.808631
1.963188
1.783101
12,152.625
6.887297
6,190.25
3.862538
0.039
190
135,650,528
26,661,705
52.8812
CC1=CC(=NC(=N1)N2CCOCC2)N/N=C/C3=C(C=C(C=C3)O)O
329.35
C16H19N5O3
103
1.9
24
3
8
4
1
7.5495
8.5908
0.536525
0.18181
11.9968
11.9968
0.108584
0.17823
0.083438
0.007502
13.385
16.0939
-0.020178
0.241415
5.8635
7.4414
-0.556809
-0.417311
1.0924
3.2446
-0.557704
-0.05121
84.627235
0.069067
0.057324
0.0068
0.37
0.44
0.07
0
0.12
0
0
0
58.35
5.81
14.57
0
21.26
0
0
0
0.629293
0.716091
2.282766
2.162752
12.252838
4.960211
5.367539
2.293472
0.046
191
135,650,515
49,646,124
219.41
CC(=O)N(C1=CC=CC=C1)/N=C/2\C3=CC=CC=C3NC2=O
279.29
C16H13N3O2
61.8
2.2
21
1
3
2
1
5.7834
6.7506
-0.390339
-0.480335
9.9723
9.9723
-0.162788
-0.279816
0.05358
0.000659
7.1678
8.9737
-0.15507
-0.038366
5.4717
7.219
0.316681
0.119346
4.4057
6.4631
0.042392
0.120341
42.146336
0.089996
0.057702
0.141158
0.47
0.38
0.06
0
0.09
0
0
0
68.81
4.69
11.46
0
15.05
0
0
0
0.579946
0.676935
1.309977
1.243067
1.626938
1.388451
1.241959
1.116956
0.055
192
135,650,497
26,671,414
144.798
CC1=NC(=CC=C1)/N=C/C2=C(C3=CC=CC=C3S2)O
268.3
C15H12N2OS
73.7
3.9
19
1
4
2
1
11.6369
11.6369
0.106796
0.065939
4.2056
5.035
0.305803
-0.055015
0.021306
0.003589
11.0825
13.1495
-0.084607
0.086619
3.2781
5.085
0.347674
0.038749
2.1445
3.4672
0.342197
0.226753
24.404611
0.177423
0.039983
0.145818
0.48
0.39
0.03
0.03
0.06
0
0
0
67.14
4.51
5.96
11.95
10.44
0
0
0
2.767001
2.311202
3.380769
2.585939
5.167871
3.792542
1.528608
1.466601
0.045
193
135,650,434
26,661,691
63.5847
CC1(CC2=CC=CC=C2/C(=C/C(=O)C(=O)N/N=C/C3=CC(=C(C=C3)O)OC)/N1)C
393.4
C22H23N3O4
100
3.2
29
3
6
5
1
11.3796
11.3796
-0.043633
0.105295
14.7177
15.9176
0.380563
0.264622
0.195335
0.002501
13.8252
16.5515
-0.381858
-0.334557
6.4659
8.2064
0.274798
0.350186
4.8597
6.6265
0.118174
0.163411
70.28621
0.215966
0.235938
0.038872
0.42
0.44
0.08
0
0.06
0
0
0
67.16
5.89
16.27
0
10.68
0
0
0
0.773191
0.714907
2.138171
2.016901
2.844867
2.497774
1.330514
1.238421
0.063
194
135,650,425
49,647,226
126.48
C1=C(C=C(C(=C1/C=N/C2=NC=NN2)O)Cl)Cl
257.07
C9H6Cl2N4O
74.2
2.5
16
2
4
2
1
3.356
4.8588
0.183456
0.392239
9.0366
9.0366
-0.827923
-0.341528
0.753903
0.00245
8.2612
10.0752
-0.798941
-0.234818
2.6551
6.1699
0.430862
0.058863
0.0054
0.0073
-0.125956
0.170362
0.000147
1.64718
0.000141
1.615179
0.41
0.27
0.05
0
0.18
0
0.09
0
42.05
2.35
6.22
0
21.79
0
27.58
0
0.371379
0.53768
3.111446
1.63296
1,529.851852
1,380.164384
491.685185
845.191781
0.05
195
135,650,412
49,715,875
165.047
CC(C)(C)C1=CC=[N+](C=C1)C2=C(SC(=O)N2)/C=N/NC(=O)C3=CC=CC=C3[O-]
396.5
C20H20N4O3S
123
4.8
28
2
5
5
1
8.593
9.7862
-0.512067
-0.245599
14.0839
14.0839
0.382838
0.292966
0.188881
0.000026
12.1982
13.7275
0.372026
0.485132
8.5154
10.6397
-0.598649
-0.490972
2.738
4.4811
-0.055051
-0.067906
32.067247
0.038977
0.028749
0.079427
0.42
0.42
0.06
0.02
0.08
0
0
0
60.59
5.08
12.11
8.09
14.13
0
0
0
0.610129
0.69485
1.432487
1.290215
4.45515
3.063422
3.11008
2.37435
0.044
196
135,650,337
26,659,201
131.595
CCC1=C[N+](=CC=C1)C2=C(SC(=O)N2)/C=N/N=C(/CCN3C4=CC=CC=C4C5=CC=CC=C53)\[O-]
469.6
C26H23N5O2S
111
5.6
34
1
5
7
1
13.7821
13.7821
0.127289
0.192573
14.4628
14.4628
-0.225876
0.0194
0
0.000004
8.7049
10.6917
-0.204398
-0.060654
7.0527
8.7675
0.204367
-0.005295
5.89
7.7013
0.497848
0.363892
38.081674
0.105381
0.095855
0.178878
0.46
0.4
0.04
0.02
0.09
0
0
0
66.51
4.94
6.81
6.83
14.91
0
0
0
0.952934
0.952934
1.234265
1.21947
1.477912
1.388298
1.197402
1.138444
0.047
197
135,650,126
26,663,865
50.2635
C=CCN1C(=C(SC1=S)/C=C/2\C=NN=C2C3=CC=CC=C3)O
327.4
C16H13N3OS2
106
3.2
22
1
5
4
1
9.8798
10.5294
-0.033033
-0.264491
8.0372
9.335
0.785897
0.39759
0.611572
0.043492
11.319
12.9539
0.291713
0.010868
3.8539
5.6965
0.064607
0.015681
3.3718
5.0412
0.592198
0.431326
25.290961
0.16207
0.173614
0.118089
0.46
0.37
0.03
0.06
0.09
0
0
0
58.69
4
4.89
19.58
12.83
0
0
0
1.229259
1.127949
2.937025
2.27401
3.356961
2.569606
1.14298
1.129989
0.056
198
135,650,119
26,658,658
162.971
CCOC1=C(C=CC(=C1)/C=N/NC2=NC(=C(S2)NC(=O)C)C3=CC=CS3)O
402.5
C18H18N4O3S2
152
3.8
27
3
8
7
1
11.997
13.1897
0.346528
0.271318
13.0159
14.2159
0.320546
0.065014
1.535183
0.027085
13.4058
15.9084
-0.141226
-0.118027
6.5756
8.61
-0.518486
-0.38188
1.3587
2.5054
0.929868
1.007597
34.084364
0.194874
0.088276
0.01742
0.4
0.4
0.07
0.04
0.09
0
0
0
53.72
4.51
11.93
15.93
13.92
0
0
0
0.921719
0.927813
2.038719
1.847666
9.866637
6.349645
4.839626
3.436577
0.054
199
135,650,114
26,659,495
130.581
CN(C)S(=O)(=O)C1=CC=C(C=C1)C2=CSC(=N2)N/N=C/C3=CC(=C(C=C3)O)OC
432.5
C19H20N4O4S2
141
3.3
29
2
9
7
1
10.6905
11.8231
0.373017
0.264589
16.9397
18.1397
0.062914
-0.048369
1.321136
0.01453
15.3387
17.408
0.191885
0.237001
6.7963
8.4177
-0.03798
-0.102526
3.1331
4.6256
-1.463521
-0.794341
25.075866
0.086978
0.015643
0.007528
0.39
0.41
0.08
0.04
0.08
0
0
0
52.76
4.66
14.8
14.82
12.95
0
0
0
0.631091
0.65178
2.256919
2.068023
4.895694
3.763404
2.169193
1.819807
0.043