7478
  -OEChem-01030815412D

 19 19  0     0  0  0  0  0  0999 V2000
    2.8660   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 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>
7478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
136

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJjKENRqAcSAkwBEIuYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methoxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-methoxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-methoxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxybenzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H

> <PUBCHEM_CACTVS_XLOGP>
1.6

> <PUBCHEM_EXACT_MASS>
152.047344

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
152.14732

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=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>
1

> <PUBCHEM_SUBSTANCE_ID>
5529

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02519

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.14.99.15

> <PUBCHEM_SUBSTANCE_SYNONYM>
100-09-4
4-Anisic acid
4-Methoxybenzoate
4-Methoxybenzoic acid
C02519

> <PUBCHEM_GENERIC_REGISTRY_NAME>
100-09-4

> <PUBCHEM_XREF_EXT_ID>
C02519

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02519

> <PUBCHEM_CID_ASSOCIATIONS>
7478  1

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

$$$$