21184967
  -OEChem-05302104302D

 27 28  0     0  0  0  0  0  0999 V2000
    5.1350    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  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
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21184967

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwDoAABgCIAiDSCAACCAAkIAAIiAEGiMgNJzaGNRqCe2Gl4BEJuYfKyDCOAAABAAAIQAAAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenyl 2,3-dihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydroxybenzoic acid phenyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
phenyl 2,3-dihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
phenyl 2,3-dihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenyl 2,3-bis(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dihydroxybenzoic acid phenyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H10O4/c14-11-8-4-7-10(12(11)15)13(16)17-9-5-2-1-3-6-9/h1-8,14-15H

> <PUBCHEM_IUPAC_INCHIKEY>
AQTQYIUNVPGYNL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
230.05790880

> <PUBCHEM_MOLECULAR_FORMULA>
C13H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
230.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OC(=O)C2=C(C(=CC=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OC(=O)C2=C(C(=CC=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.05790880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
11  12  8
13  15  8
14  16  8
15  17  8
16  17  8
5  6  8
5  7  8
6  8  8
7  11  8
8  12  8

$$$$
