1183
  -OEChem-01030815442D

 19 19  0     0  0  0  0  0  0999 V2000
    4.2690    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  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
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1183

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
135

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAihSgAACCAAkIAAIiAEGiMgNJjKGNRqAcSMkwBELuYeKzBDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-methoxy-benzaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-methoxybenzaldehyde

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-methoxybenzaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxy-3-methoxy-benzaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-methoxy-benzaldehyde

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3

> <PUBCHEM_CACTVS_XLOGP>
1.2

> <PUBCHEM_EXACT_MASS>
152.047344

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
152.14732

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5

> <PUBCHEM_SUBSTANCE_ID>
151625

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000121335

> <PUBCHEM_SUBSTANCE_SYNONYM>
121-33-5
2-Methoxy-4-formylphenol
3-Methoxy-4-hydroxybenzaldehyde
4-08-00-01763 (Beilstein Handbook Reference)
4-Formyl-2-methoxyphenol
4-Hydroxy-3-methoxybenzaldehyde
4-Hydroxy-5-methoxybenzaldehyde
4-Hydroxy-m-anisaldehyde
52447-63-9
8014-42-4
AI3-00093
BRN 0472792
Benzaldehyde, 4-hydroxy-3-methoxy-
CCRIS 2687
EINECS 204-465-2
FEMA No. 3107
HSDB 1027
Lioxin
Methylprotocatechuic aldehyde
NSC 15351
Protocatechualdehyde 3-methyl ether
Protocatechualdehyde, methyl-
VANILLIN
Vanilla
Vanillaldehyde
Vanillic aldehyde
Vanillin (natural)
Vanillin [USAN]
Vanilline
Zimco
m-Anisaldehyde, 4-hydroxy-
p-Hydroxy-m-methoxybenzaldehyde
p-Vanillin

> <PUBCHEM_GENERIC_REGISTRY_NAME>
121-33-5
52447-63-9
8014-42-4

> <PUBCHEM_XREF_EXT_ID>
000121335

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000121335

> <PUBCHEM_CID_ASSOCIATIONS>
1183  1

> <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
5  6  8
5  8  8
7  9  8
8  9  8

$$$$