10708
  -OEChem-04262414002D

 21 21  0     0  0  0  0  0  0999 V2000
    6.0010    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10708

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADACAmAAwCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYfL7vCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzene-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_NAME>
benzene-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,2,4-tricarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trimellitic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
ARCGXLSVLAOJQL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.3

> <PUBCHEM_EXACT_MASS>
210.01643791

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6O6

> <PUBCHEM_MOLECULAR_WEIGHT>
210.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.01643791

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
7  10  8
7  8  8
8  11  8
9  10  8
9  12  8

$$$$