6504
 OpenBabel05082101102D

 44 43  0  0  0  0  0  0  0  0999 V2000
    6.8301   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8389    0.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0962    1.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -2.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    1.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    1.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201    3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932    2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6504

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
395

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADESggAICCAAABAAIAACQCAIAAAAAAAAAAAFAAAABABYAAAQCAAAFIAACAADLJggKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
triethyl 2-acetoxypropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-acetyloxypropane-1,2,3-tricarboxylic acid triethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
triethyl 2-acetyloxypropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_NAME>
triethyl 2-acetyloxypropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
triethyl 2-acetyloxypropane-1,2,3-tricarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetoxypropane-1,2,3-tricarboxylic acid triethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WEAPVABOECTMGR-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
318.131468

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H22O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
318.32

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

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

>  <PUBCHEM_CACTVS_TPSA>
105

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.131468

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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

$$$$
