13250
  -OEChem-05122406542D

 24 24  0     0  0  0  0  0  0999 V2000
    3.4030   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.8450    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
    5.1350   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   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
    3.4030    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13250

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACAAAkIAAAiAEGiMgJJzKCNRqCcQElwBUJuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3,4,5-trihydroxybenzoate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3,4,5-tris(oxidanyl)benzoate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VFPFQHQNJCMNBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
198.05282342

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O5

> <PUBCHEM_MOLECULAR_WEIGHT>
198.17

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

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

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.05282342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

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

$$$$