1198
  -OEChem-05302104132D

 21 20  0     1  0  0  0  0  0999 V2000
    5.1350    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  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
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1198

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAADLJgAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxypropane-1,2,3-tricarboxylic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-oxidanylpropane-1,2,3-tricarboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
ODBLHEXUDAPZAU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.8

> <PUBCHEM_EXACT_MASS>
192.02700259

> <PUBCHEM_MOLECULAR_FORMULA>
C6H8O7

> <PUBCHEM_MOLECULAR_WEIGHT>
192.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(=O)O)O)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(C(=O)O)O)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.02700259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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

> <PUBCHEM_BONDANNOTATIONS>
9  1  3
8  10  3

$$$$
