1738
  -OEChem-05302104132D

 23 23  0     0  0  0  0  0  0999 V2000
    4.2690    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1738

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
181

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAEGiIgNJjKGNRqAcCMkwBELuAeI7LzOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
homovanillic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
QRMZSPFSDQBLIX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.4

> <PUBCHEM_EXACT_MASS>
182.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
182.17

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

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.05790880

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  7  8
5  9  8
7  8  8
8  10  8
9  11  8

$$$$
