6506
  -OEChem-04232410102D

 39 38  0     0  0  0  0  0  0999 V2000
    6.0000   -1.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    1.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9641   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    0.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -1.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966    0.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    0.6759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004   -1.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5034   -1.3241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    1.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077    0.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6541   -0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010   -0.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2741    0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259   -1.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990   -2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6506

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESggAICCAAABgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAACQAAFIAADAADLJggKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DOOTYTYQINUNNV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
276.12090297

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20O7

> <PUBCHEM_MOLECULAR_WEIGHT>
276.28

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

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

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.12090297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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

$$$$