119219
  -OEChem-05092402482D

 19 19  0     0  0  0  0  0  0999 V2000
    4.2690    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119219

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
135

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIwBoAAAgCIAihSgAACAAAgIAAIiAEGiIgJJjKCFRKAcAEkwBEJmAeIzLDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)acetaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dihydroxyphenyl)acetaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dihydroxyphenyl)acetaldehyde

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)acetaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3,4-bis(oxidanyl)phenyl]ethanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)acetaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2

> <PUBCHEM_IUPAC_INCHIKEY>
IADQVXRMSNIUEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.4

> <PUBCHEM_EXACT_MASS>
152.047344113

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
152.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CC=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1CC=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.047344113

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
4  6  8
4  7  8
6  8  8
7  10  8
8  9  8
9  10  8

$$$$