3806
 Wcorina  10100417233D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 19 20  0     0  0  0  0  0  0999 V2000
   -0.0163    1.3511    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    1.2072    2.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -4.0770    2.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0231   -0.7130    1.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416   -2.1204    1.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -0.0077    2.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388   -2.7937   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -2.8620    2.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.6995   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -2.0775   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -0.7814    3.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -2.1212    3.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533   -3.8734   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -0.1548   -2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -2.6049   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680   -0.2608    4.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -2.6657    4.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    1.7564    0.0033 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>
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>
174.031694

> <PUBCHEM_MOLECULAR_FORMULA>
C10H6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
174.15284

> <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>
174.031694

> <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>
5

> <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

$$$$