443130
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39
80
8
8
8
8
8
8
7
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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18
18
19
20
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20
5
11
9
16
14
20
12
37
38
21
39
21
10
12
27
10
11
22
23
24
25
26
13
14
15
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28
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31
19
32
19
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21
35
36
6
1
1
1
1
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2
1
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1
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1
1
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1
1
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1
1
1
1
1
1
2
2
1
1
1
1
1
1
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1
1
1
1
1
9
2
10
11
22
3
1
1
5
255
1
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39
9.4651
9.4651
5.135
6.001
9.4651
2.5369
3.403
7.7331
8.5991
7.7331
8.5991
6.8671
6.8671
6.001
7.7331
10.3312
6.001
7.7331
6.8671
4.269
3.403
8.5991
7.521
7.1225
8.3871
7.9885
8.27
8.27
10.6412
10.8681
10.0212
5.4641
8.27
6.8671
3.8705
4.6675
10.0021
8.9282
2
2.595
0.595
-1.905
-0.405
3.595
-2.405
-0.905
-0.405
1.095
0.595
2.095
-0.905
-1.905
-2.405
-2.405
1.095
-3.405
-3.405
-3.905
-2.405
-1.905
0.475
1.1776
0.4873
2.6776
1.9873
-0.715
-2.095
0.5581
1.405
1.6319
-3.715
-3.715
-4.525
-2.88
-2.88
3.905
3.905
-2.095
3
8
8
8
8
8
8
9
13
13
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18
10
14
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19
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
328
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0723800000000000000000100000000000000000000300000000000000000010000001E00100800000C14E19806320E82C00600880221D218028208002420000888814E0CC80F263684B51F873968E6F6119BA98798C8208E00000000000800000000000000100000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[3-[[2-(carboxymethoxy)benzoyl]amino]-2-methoxy-propyl]mercury;hydrate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
[3-[[[2-(carboxymethoxy)phenyl]-oxomethyl]amino]-2-methoxypropyl]mercury;hydrate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[3-[[2-(carboxymethoxy)benzoyl]amino]-2-methoxypropyl]mercury;hydrate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[3-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]carbonylamino]-2-methoxy-propyl]mercury;hydrate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[3-[[2-(carboxymethoxy)benzoyl]amino]-2-methoxy-propyl]mercury;hydrate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GCUOGPZRDRUOAP-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
486.084055
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H18HgNO6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
484.87512
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
85.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
486.084055
21
1
0
1
0
0
0
0
2
2