60145890
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8
8
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8
8
8
8
8
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7
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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30
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19
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26
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29
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25
6
6
1
1
1
1
2
2
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
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1
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1
1
1
12
10
14
16
20
1
1
13
11
15
17
21
1
1
1
5
255
1
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7.7331
6.8671
8.5991
6.001
9.4651
2.5369
12.9292
3.403
12.0632
5.135
10.3312
5.135
10.3312
4.269
11.1972
6.001
9.4651
3.403
12.0632
5.672
10.8681
4.6675
3.8705
11.5957
10.7987
4.5981
5.672
10.8681
9.7942
6.8671
8.5991
2
13.4662
0.405
-0.095
-0.095
1.405
1.405
0.405
0.405
-1.095
-1.095
-1.095
-1.095
-0.095
-0.095
0.405
0.405
0.405
0.405
-0.095
-0.095
-0.405
-0.405
0.8799
0.8799
0.8799
0.8799
-1.405
-1.405
-1.405
-1.405
-0.715
-0.715
0.095
0.095
5
6
12
13
10
11
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
303
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0733C00000000020000000000000000000000000000000000000000000000000000001E00100800000828C180040008004002000800009008000000000000000000818000000200180000000040000610000000004300000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-aminobutanedioic acid;zinc
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-aminobutanedioic acid;zinc
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-aminobutanedioic acid;zinc
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-azanylbutanedioic acid;zinc
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(2S)-2-aminosuccinic acid;zinc
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/2C4H7NO4.Zn/c2*5-2(4(8)9)1-3(6)7;/h2*2H,1,5H2,(H,6,7)(H,8,9);/t2*2-;/m00./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
JDRWONLFZCDJKL-CEOVSRFSSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
330.004158
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C8H14N2O8Zn
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
331.58536
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C(C(C(=O)O)N)C(=O)O.C(C(C(=O)O)N)C(=O)O.[Zn]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C([C@@H](C(=O)O)N)C(=O)O.C([C@@H](C(=O)O)N)C(=O)O.[Zn]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
201
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
330.004158
19
2
2
0
0
0
0
0
3
3