780
  -OEChem-02210611212D

 20 20  0     0  0  0  0  0  0999 V2000
    4.2690   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
780

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4cMAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAGgAAAAAIAACABAwADjAAmAACAIDSIAKIAAIACAAgIAAGAYgIJgiICBIVgjIkAHCAmAgRwLTsygcBAAHOAAgAAAIAAgAAEAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,5-dihydroxyphenyl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,5-dihydroxyphenyl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-(2,5-dihydroxyphenyl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,5-dihydroxyphenyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,5-dihydroxyphenyl)acetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H

> <PUBCHEM_CACTVS_XLOGP>
0.887

> <PUBCHEM_OPENEYE_MF>
C8H8O4

> <PUBCHEM_OPENEYE_MW>
168.147

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1O)CC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1O)CC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.76

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
17

> <PUBCHEM_SUBSTANCE_ID>
153174

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000451138

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2,5-Dihydroxyphenyl)acetic acid
2,5-Dihydroxy-alpha-toluic acid
2,5-Dihydroxybenzeneacetic acid
2,5-Dihydroxyphenylacetic acid
4-10-00-01506 (Beilstein Handbook Reference)
451-13-8
Acetic acid, (2,5-dihydroxyphenyl)-
Alcapton
BRN 2692860
Benzeneacetic acid, 2,5-dihydroxy-
EINECS 207-192-7
HOMOGENTISIC ACID
Homogentisate acid
Homogentisinic acid
NSC 88940

> <PUBCHEM_GENERIC_REGISTRY_NAME>
451-13-8

> <PUBCHEM_XREF_EXT_ID>
000451138

> <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=000451138

> <PUBCHEM_CID_ASSOCIATIONS>
780  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  5  8
2  6  8
3  5  8
3  7  8
6  7  8

$$$$