6755
  -OEChem-05132404192D

 19 20  0     0  0  0  0  0  0999 V2000
    3.7320   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    1.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  2  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
291

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAwAIAAAgCIAqBSAAACAAAkIAAIiAEACMgIJjKAFRCAcQAkwAEImYeKzKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxynaphthalene-1,2-dione

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxynaphthalene-1,2-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxynaphthalene-1,2-dione

> <PUBCHEM_IUPAC_NAME>
4-hydroxynaphthalene-1,2-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanylnaphthalene-1,2-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-1,2-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H

> <PUBCHEM_IUPAC_INCHIKEY>
WVCHIGAIXREVNS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
174.031694049

> <PUBCHEM_MOLECULAR_FORMULA>
C10H6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
174.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC(=O)C2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC(=O)C2=O)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.031694049

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
12  13  8
4  5  8
4  8  8
5  9  8
8  12  8
9  13  8

$$$$