181726
  -OEChem-12152106202D

 29 29  0     1  0  0  0  0  0999 V2000
    5.1200    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7540    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1434    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    2.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123    2.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0230    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
294

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADESAmAAwDoAAAgCIAiDSCAICAAAgIAAIiAFGCIgJJjaCERKAcAAl4BEJmAfLyPCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-hydroxyphenyl)methyl]-2-oxidanyl-butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-2-(4-hydroxybenzyl)succinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O6/c12-8-3-1-7(2-4-8)5-11(17,10(15)16)6-9(13)14/h1-4,12,17H,5-6H2,(H,13,14)(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
XLGKDRSWPCQYAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
240.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
240.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(CC(=O)O)(C(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC(CC(=O)O)(C(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.06338810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  1  3
10  12  8
10  13  8
12  15  8
13  16  8
15  17  8
16  17  8

$$$$
