736172
  -OEChem-05302104242D

 24 24  0     1  0  0  0  0  0999 V2000
    2.8660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  7  2  1  6  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
736172

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAICCAAgIAAIiAFGiIgNNjKGNRqAcCMkwBELuAfI7LzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-(3-methoxy-4-oxidanyl-phenyl)-2-oxidanyl-ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CGQCWMIAEPEHNQ-QMMMGPOBSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
198.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
198.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C(C(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)[C@@H](C(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.05282342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  11  8
11  12  8
7  2  6
6  8  8
6  9  8
8  10  8
9  12  8

$$$$
