12039
  -OEChem-02210610402D

 26 26  0     1  0  0  0  0  0999 V2000
    4.2690   -0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
12039

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4cMAAAAAAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAAAGgAAAAAIAACgFAwACAACgAAGAADSIAKICAACCAAAIABAAQgIFAlIAAQhAAAAAFACsQsAwAAAAIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy-cyclohexa-1,5-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy-cyclohexa-1,5-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy-cyclohexa-1,5-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy-cyclohexa-1,5-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy-cyclohexa-1,5-diene-1-carboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1/f/h12,14H

> <PUBCHEM_CACTVS_XLOGP>
-0.181

> <PUBCHEM_OPENEYE_MF>
C10H10O6

> <PUBCHEM_OPENEYE_MW>
226.183

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
104.06

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
155352

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000617129

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,5-Cyclohexadiene-1-carboxylic acid, 3-((1-carboxyethenyl)oxy)-4-hydroxy-, (3R-trans)-
617-12-9
CHORISMIC ACID

> <PUBCHEM_GENERIC_REGISTRY_NAME>
617-12-9

> <PUBCHEM_XREF_EXT_ID>
000617129

> <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=000617129

> <PUBCHEM_CID_ASSOCIATIONS>
12039  1

> <PUBCHEM_BONDANNOTATIONS>
1  4  6
3  7  5

$$$$