66924
 OpenBabel05082101102D

 24 23  0  0  0  0  0  0  0  0999 V2000
    7.1962   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  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
M  END
>  <PUBCHEM_COMPOUND_CID>
66924

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
147

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAAAAAABEAAAAAACAAABAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-acetoxy-2-hydroxy-propyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid (3-acetyloxy-2-hydroxypropyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3-acetyloxy-2-hydroxypropyl) acetate

>  <PUBCHEM_IUPAC_NAME>
(3-acetyloxy-2-hydroxypropyl) acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-acetyloxy-2-oxidanyl-propyl) ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (3-acetoxy-2-hydroxy-propyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12O5/c1-5(8)11-3-7(10)4-12-6(2)9/h7,10H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MPPODKLDCLFLKT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.6

>  <PUBCHEM_EXACT_MASS>
176.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.17

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

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

>  <PUBCHEM_CACTVS_TPSA>
72.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.068473

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
