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711916
83.0319
711918
4393.85
4394.91
12784.3
87.3829
82.3216
94.4072
441.497
86.1383
88.5434
90.0933
71.2986
85.887
86.5105
93.5386
95.3565
77.3504
79.0756
84.9107
85.135
94.8515
88.3961
1398.81
139015
101346
138885
93.3
91.3959
76.3039
84.9411
94.7107
91.4104
101.035
82.9925
101346
1402.68
86.2438
93.3449
1753.3
83.938
91.4881
83.7335
696851
73.1448
17460.6
70.5395
80.5959
75.7824
91.2774
87.2895
91.6289
1756.32
1756.2
75.8011
77.7209
68.596
67.8069
89.646
1167780
86.2548
1342430
502667
78.227
1514730
5624.07
79.2999
8833.61
5066440
86.3179
80.3272
713688
694.836
711915
87.9115
86.921
711916
4396.22
17833.4
7829.85
4394.75
10944.9
4393.85
711917
14290.8
87.3852
83.024
94.9896
440.877
86.7178
87.9178
89.2547
71.5406
1398.1
139015
101346
138885
94.7081
92.4039
101346
1403.3
1753.7
82.4895
696851
72.0546
17459.9
69.4705
76.4234
87.9027
87.0449
86.8632
85.6248
78.5294
87.7795
92.0702
97.8846
72.5251
88.2534
88.3717
5066440
87.4895
80.4993
713688
695.883
711916
4395.07
17834.2
83.6449
7828.84
82.8744
96.2716
90.9026
82.5535
81.7466
82.0898
95.0268
94.4302
93.7876
83.5325
96.1899
88.8785
96.998
88.3995
91.4281
83.698
92.6505
442.117
441.497
440.877
87.7011
91.8193
86.1721
85.5193
86.1046
82.6689
94.9004
89.0351
88.9211
88.0517
89.9394
90.6939
90.2473
1755.82
1755.42
75.1808
71.7361
70.8593
70.8612
71.5982
69.9604
76.0025
68.6879
68.6753
1398.57
1399.38
1399.04
139014
139015
139015
101346
101347
101347
138885
138886
138886
93.4563
92.7
93.1437
91.2468
90.7941
91.5451
341167
90.1969
1601780
81.8075
3795520
101347
101347
101346
1402.06
1402.68
1403.3
1752.91
1752.81
1753.68
83.2909
84.1677
84.1761
696851
696850
696850
89.0394
85.6163
711915
13909.6
73.6467
73.5089
72.643
17460.4
17461.2
17460.8
4393.04
70.462
71.1546
70.617
4396.14
5963.74
75.1625
75.7692
76.4022
5066440
5066440
5066440
86.7003
85.8299
85.9355
79.8239
79.9652
80.8306
713688
713689
713688
694.758
694.22
694.913
711915
711914
711915
4396.03
4396.81
4396.41
17832.8
17833.3
17834
7830.4
7830.14
7829.31
564366
564368
564366
564373
564364
564373
564370
555102
564372
564379
566046
566044
564359
564362
564358
-1287360
564351
564352
-1316520
564357
-1316520
561706
561706
564320
564367
564368
564372
565692
564367
564367
564367
564362
564938
558510
463951
558449
564373
564371
463963
564731
566045
564353
-1305780
564364
566320
564358
564358
564367
564368
564368
564368
564364
564376
564366
686125
564352
564354
-1298100
562642
-1316520
561706
563715
564371
565456
564367
564372
564369
564375
564368
564366
564375
564378
564380
564362
564370
564359
564373
564379
564379
564381
564374
566046
566044
564364
564355
564360
564360
564367
564359
564358
564374
564365
564374
564370
555103
564373
564380
566047
566045
-1475890
564353
-451559
564351
1149510
564362
564351
564350
-1316520
564357
574358
561706
561707
556870
564358
594099
564357
-1316520
566066
562118
-1287360
564351
564352
-1316520
564358
-1316520
561705
561706
564319
564367
564368
564373
565693
564367
564368
564367
564363
564368
564368
564368
564359
564367
564385
564368
564370
564370
564372
564938
558510
463950
558448
564374
564371
564366
564377
564377
564375
564379
564365
463964
564730
564378
564378
566044
564384
564372
564352
-1305780
564365
566320
564358
564361
564357
564371
564361
564372
566045
566044
564355
564359
564360
564359
564357
-1036900
564359
-117392
1475890
564355
775909
564572
564358
567185
686125
564352
564353
-1298100
562642
-1316520
564350
564350
-1316520
561705
563714
565457
561708
555848
561707
-1316520
559676
564366
564367
564372
565692
564367
564368
564368
564362
564938
558511
463951
558449
564374
564372
463963
564731
566046
564353
-1305780
564364
566321
564357
564358
564368
564368
564367
564366
564369
564369
564367
564364
564376
564365
564366
686126
564352
564354
-1298100
562641
-1316520
561705
563715
564371
565457
564366
564371
564368
564369
564368
564367
564373
564373
564373
564375
564375
564378
564380
564362
564370
564358
564373
565693
565694
565693
564380
564380
564368
564367
564366
564380
564375
564368
564369
564369
564366
564367
564368
566047
566043
564364
564363
564363
564362
564355
564360
564360
564359
564358
564937
564937
564938
558509
558509
558510
463950
463950
463951
558448
558448
558449
564374
564374
564373
564372
564371
564370
-1475890
564353
-451559
564350
1149510
463963
463964
463964
564730
564730
564730
566045
566044
566044
564352
564352
564353
-1305780
-1305780
-1305780
564351
564350
-1316520
574359
564364
564365
564365
566319
566319
566320
561706
564357
564358
564358
561708
556869
564357
564356
564357
686124
686124
686125
564353
564353
564352
564353
564352
564353
-1298100
-1298100
-1298100
562642
562642
562641
-1316520
-1316520
-1316520
561705
561705
561706
563714
563713
563714
565457
565458
565458
-8
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
4760
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
104
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
74
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07C3E00000001000000000000000000489000000000244891224489000048000000001A000008000008040080020200000002008000004000000000000020000008000000000914000000000010000000000110000000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclobuta-1,3-diene-1,2,3,4-tetrol;methanol;oxovanadium;2,3,4-trihydroxycyclobuta-1,3-dien-1-olate;vanadium;dihydrate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclobuta-1,3-diene-1,2,3,4-tetrol;methanol;oxovanadium;2,3,4-trihydroxy-1-cyclobuta-1,3-dienolate;vanadium;dihydrate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclobuta-1,3-diene-1,2,3,4-tetrol;methanol;oxovanadium;2,3,4-trihydroxycyclobuta-1,3-dien-1-olate;vanadium;dihydrate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclobuta-1,3-diene-1,2,3,4-tetrol;methanol;oxidanylidenevanadium;2,3,4-tris(oxidanyl)cyclobuta-1,3-dien-1-olate;vanadium;dihydrate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
cyclobuta-1,3-diene-1,2,3,4-tetrol;ketovanadium;methanol;2,3,4-trihydroxycyclobuta-1,3-dien-1-olate;vanadium;dihydrate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/12C4H4O4.32CH4O.2H2O.22O.24V/c12*5-1-2(6)4(8)3(1)7;32*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h12*5-8H;32*2H,1H3;2*1H2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-8
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
XPBRBSQKUZLUTL-UHFFFAOYSA-F
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
4019.472054
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C80H172O104V24-8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
4020.75528
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.C1(=C(C(=C1O)O)O)O.C1(=C(C(=C1O)O)O)O.C1(=C(C(=C1O)O)O)O.C1(=C(C(=C1O)O)O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.O.O.O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].[V].[V]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.C1(=C(C(=C1O)O)O)O.C1(=C(C(=C1O)O)O)O.C1(=C(C(=C1O)O)O)O.C1(=C(C(=C1O)O)O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.C1(=C(C(=C1O)[O-])O)O.O.O.O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].O=[V].[V].[V]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
2020
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
4019.472054
208
0
0
0
0
0
0
0
70
1001