3806
  -OEChem-09272320462D

 19 20  0     0  0  0  0  0  0999 V2000
    4.6144   -1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -2.1754    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  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 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>
3806

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAwBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJjaCFRKAcUAk4BEImYeLyLCOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
juglone

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

> <PUBCHEM_IUPAC_INCHIKEY>
KQPYUDDGWXQXHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
174.031694049

> <PUBCHEM_MOLECULAR_FORMULA>
C10H6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
174.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=O)C=CC2=O)C(=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=O)C=CC2=O)C(=C1)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>
10  11  8
4  5  8
4  6  8
5  8  8
6  10  8
8  11  8

$$$$