6508
  -OEChem-11160710592D

 25 25  0     1  0  0  0  0  0999 V2000
    3.7690    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.7110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
 10  2  1  1  0  0  0
  2 22  1  0  0  0  0
 11  3  1  6  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
203

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADFSggAIACAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEBIAAAAAQAAFAAABAAHK7DTOAAAAAAAAAABCAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,5R)-1,3,4,5-tetrahydroxy-1-cyclohexanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1/f/h11H

> <PUBCHEM_CACTVS_XLOGP>
-2.2

> <PUBCHEM_EXACT_MASS>
192.063388

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
192.16658

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(CC1(C(=O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.063388

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
7993899

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
CambridgeSoft Corporation

> <PUBCHEM_EXT_DATASOURCE_REGID>
8281

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

> <PUBCHEM_SUBSTANCE_SYNONYM>
Quinic acid

> <PUBCHEM_XREF_EXT_ID>
8281

> <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=8281

> <PUBCHEM_CID_ASSOCIATIONS>
6508  1

> <PUBCHEM_BONDANNOTATIONS>
10  2  5
11  3  6

$$$$