24197
 OpenBabel05082101102D

 27 26  0  0  1  0  0  0  0  0999 V2000
    8.0622   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.5699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24197

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
177

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAIAAAAAAAAAAAFAAAABEBQAAAACQAAFIAADAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl 2-hydroxybutanedioate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybutanedioic acid diethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl 2-hydroxybutanedioate

>  <PUBCHEM_IUPAC_NAME>
diethyl 2-hydroxybutanedioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl 2-oxidanylbutanedioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxysuccinic acid diethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VKNUORWMCINMRB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.1

>  <PUBCHEM_EXACT_MASS>
190.084124

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
190.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CC(C(=O)OCC)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CC(C(=O)OCC)O

>  <PUBCHEM_CACTVS_TPSA>
72.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.084124

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
6  3  3

$$$$
