1738
  -OEChem-02210611222D

 23 23  0     0  0  0  0  0  0999 V2000
    5.1350    2.8100    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   -0.1900    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
    6.0010   -0.6900    0.0000 C   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
    3.4030    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
    6.0010   -1.6900    0.0000 C   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
    4.2690    2.3100    0.0000 O   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
    5.6719    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
    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
    5.6719    1.1200    0.0000 H   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
    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 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1738

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4cMAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAGgAAAAAIAACABAwADjICmAAGAIDSIAKICAIACAAgIAAGAYgIJg2IiBo1hjIkI3CAuAsRwLzsiAcBACDOQAAAAAIAQACAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/f/h11H

> <PUBCHEM_CACTVS_XLOGP>
1.224

> <PUBCHEM_OPENEYE_MF>
C9H10O4

> <PUBCHEM_OPENEYE_MW>
182.173

> <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>
66.76

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
152580

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000306081

> <PUBCHEM_SUBSTANCE_SYNONYM>
(4-HYDROXY-3-METHOXYPHENYL)ACETIC ACID
3-Methoxy-4-hydroxyphenylacetic acid
306-08-1
4-Hydroxy-3-methoxybenzeneacetic acid
4-Hydroxy-3-methoxyphenylacetic acid
Acetic acid, (4-hydroxy-3-methoxyphenyl)- (8CI)
Benzeneacetic acid, 4-hydroxy-3-methoxy-
EINECS 206-176-7
HMPA
HVA
Homovanillic acid
NSC 16682
Vanillacetic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
306-08-1

> <PUBCHEM_XREF_EXT_ID>
000306081

> <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=000306081

> <PUBCHEM_CID_ASSOCIATIONS>
1738  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  6  8
3  7  8
4  6  8
4  8  8
7  8  8

$$$$