10667
 OpenBabel05082101102D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.7320   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10667

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
253

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAAAAAADASAmAAwAIAAAACIAqBSAAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
naphthalene-1,2-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
naphthalene-1,2-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>
naphthalene-1,2-dione

>  <PUBCHEM_IUPAC_NAME>
naphthalene-1,2-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
naphthalene-1,2-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-naphthoquinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H

>  <PUBCHEM_IUPAC_INCHIKEY>
KETQAJRQOHHATG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
158.036779

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H6O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
158.15

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

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

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.036779

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
11  12  8
3  4  8
3  7  8
4  8  8
7  11  8
8  12  8

$$$$
