182606
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8
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1
1
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1
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1
1
1
1
1
1
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1
3
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3
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3
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2
6
2
7
2
40
-1
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-1
8
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57
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49
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
3
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3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
1
5
255
1
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3
4
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1.732
7.1962
12.6603
18.1244
1.732
7.1962
12.6603
1.732
7.1962
12.6603
18.1244
22.3933
1.732
7.1962
12.6603
18.1244
22.3933
18.1244
22.3933
22.3933
12.6603
12.6603
10.9282
14.3923
7.1962
5.4641
8.9282
1.732
0
3.4641
10.9282
14.3923
5.4641
8.9282
0
3.4641
18.1244
16.3923
19.8564
2.5981
0.866
1.732
8.0622
6.3301
7.1962
13.5263
11.7942
12.6603
18.9904
17.2583
18.1244
2.5981
0.866
8.0622
6.3301
13.5263
11.7942
7.7331
6.6592
2.269
1.1951
22.9303
21.8564
18.6613
17.5874
13.1972
12.1233
7.7331
6.6592
2.269
1.1951
13.1972
12.1233
18.6613
17.5874
22.9303
21.8564
18.6613
17.5874
22.9303
21.8564
22.9303
21.8564
13.1972
12.1233
3.25
3.25
2
3.5
6.25
6.25
5
9.25
9.25
8
6.5
2.75
11.75
11.75
10.5
9
5.25
11.5
7.75
10.25
13
0
3
3
1.25
4.25
4.25
1.25
4.25
4.25
6
6
7.25
7.25
7.25
7.25
1.5
4.5
4.5
3.75
3.75
2.25
3.75
3.75
2.25
2.5
2.5
1
4
4
2.5
6.75
6.75
6.75
6.75
5.5
5.5
12.06
12.06
12.06
12.06
3.06
3.06
6.81
6.81
8.31
8.31
9.56
9.56
9.56
9.56
10.81
10.81
9.31
9.31
5.56
5.56
11.81
11.81
8.06
8.06
10.56
10.56
13.31
13.31
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
10
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
50
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
14
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
00000371E07BFC000000002000000000000000000000000000000000000000000000000000000004000008000000000000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
tetraferric;triferrous;octadecacyanide;tetradecahydrate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
iron(2+);iron(3+);octadecacyanide;tetradecahydrate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
iron(2+);iron(3+);octadecacyanide;tetradecahydrate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
iron(2+);iron(3+);octadecacyanide;tetradecahydrate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
tetraferric;triferrous;octadecacyanide;tetradecahydrate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/18CN.7Fe.14H2O/c18*1-2;;;;;;;;;;;;;;;;;;;;;/h;;;;;;;;;;;;;;;;;;;;;;;;;14*1H2/q18*-1;3*+2;4*+3;;;;;;;;;;;;;;
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QCXXVLLZJRBDNI-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1111.7478
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H28Fe7N18O14
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1111.44212
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Fe+2].[Fe+2].[Fe+2].[Fe+3].[Fe+3].[Fe+3].[Fe+3]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
442
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1111.7478
57
0
0
0
0
0
0
0
39
1