74112
 OpenBabel05082101102D

 30 29  0  0  0  0  0  0  0  0999 V2000
    5.0981   -1.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    2.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6807    0.7790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881   -1.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    2.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    2.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  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 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
74112

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
266

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAICCAAABgAIAACQCAIAAAAAAAAAAAFAAAABABYAAAAAQAAFIAADAADLJggKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HDDLVZWGOPWKFW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-1

>  <PUBCHEM_EXACT_MASS>
234.073953

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O7

>  <PUBCHEM_MOLECULAR_WEIGHT>
234.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
99.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.073953

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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

$$$$
