6506
 OpenBabel05082101102D

 39 38  0  0  0  0  0  0  0  0999 V2000
    5.9641   -1.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -0.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.3397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    0.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    0.7446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -2.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    1.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4390    2.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -1.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541    3.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    2.4220    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>
276.120903

>  <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>
276.120903

>  <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

$$$$
