99622
  -OEChem-09042503382D

 24 24  0     0  0  0  0  0  0999 V2000
    6.0010    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  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
M  END
> <PUBCHEM_COMPOUND_CID>
99622

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAkIAAAiAEGiMgNJzKGNRqAcSMlwBULuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3,4-dihydroxy-5-methoxy-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dihydroxy-5-methoxybenzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3,4-dihydroxy-5-methoxybenzoate

> <PUBCHEM_IUPAC_NAME>
methyl 3,4-dihydroxy-5-methoxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-methoxy-4,5-bis(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dihydroxy-5-methoxy-benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O5/c1-13-7-4-5(9(12)14-2)3-6(10)8(7)11/h3-4,10-11H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LVVUKXKEXOTUPV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
198.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
198.17

> <PUBCHEM_SMILES>
COC1=CC(=CC(=C1O)O)C(=O)OC

> <PUBCHEM_CONNECTIVITY_SMILES>
COC1=CC(=CC(=C1O)O)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.05282342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

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

$$$$
