8655
  -OEChem-03030912052D

 23 23  0     0  0  0  0  0  0999 V2000
    2.8660    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
157

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAihSgAACCAAkIAAAiAEGiMgNJzKGNRqAcSMlwBULuYeK7BzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3,5-dimethoxy-benzaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3,5-dimethoxybenzaldehyde

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3,5-dimethoxybenzaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxy-3,5-dimethoxy-benzaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3,5-dimethoxy-benzaldehyde

> <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3

> <PUBCHEM_NIST_INCHIKEY>
KCDXJAYRVLXPFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0

> <PUBCHEM_EXACT_MASS>
182.057909

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
182.1733

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

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

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.057909

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_SUBSTANCE_ID>
840405

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20035535

> <PUBCHEM_SUBSTANCE_SYNONYM>
134-96-3
4-hydroxy-3,5-dimethoxybenzaldehyde
InChI=1/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H
benzaldehyde, 4-hydroxy-3,5-dimethoxy-

> <PUBCHEM_GENERIC_REGISTRY_NAME>
134-96-3

> <PUBCHEM_XREF_EXT_ID>
20035535

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20035535

> <PUBCHEM_CID_ASSOCIATIONS>
8655  1

> <PUBCHEM_BONDANNOTATIONS>
5  7  8
5  9  8
6  10  8
6  7  8
8  10  8
8  9  8

$$$$