370
  -OEChem-01250809512D

 18 18  0     0  0  0  0  0  0999 V2000
    4.2690    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
370

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
169

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAkIAAAiAEGiMgJJzKCFRKAcQElwBUJmYfK7DTOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4,5-trihydroxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
3,4,5-trihydroxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4,5-trihydroxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/f/h11H

> <PUBCHEM_CACTVS_XLOGP>
1.1

> <PUBCHEM_EXACT_MASS>
170.021523

> <PUBCHEM_MOLECULAR_FORMULA>
C7H6O5

> <PUBCHEM_MOLECULAR_WEIGHT>
170.11954

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

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

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.021523

> <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>
14

> <PUBCHEM_SUBSTANCE_ID>
7988826

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
CambridgeSoft Corporation

> <PUBCHEM_EXT_DATASOURCE_REGID>
3715

> <PUBCHEM_SUBSTANCE_COMMENT>
Traditional Chinese Medicine Database Collection from Nice Data and CambridgeSoft

> <PUBCHEM_SUBSTANCE_SYNONYM>
Gallic acid

> <PUBCHEM_XREF_EXT_ID>
3715

> <PUBCHEM_EXT_DATASOURCE_URL>
http://tcm.cambridgesoft.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://tcm.cambridgesoft.com/tcm/default.asp?formgroup=basenp_form_group&dbname=TCM&formmode_override=edit&dataaction=query_string&field_type=INTEGER&full_field_name=Compound.CompoundID&field_value=3715

> <PUBCHEM_CID_ASSOCIATIONS>
370  1

> <PUBCHEM_BONDANNOTATIONS>
6  10  8
6  11  8
7  8  8
7  9  8
8  10  8
9  11  8

$$$$