594809
  -OEChem-04232403092D

 23 24  0     1  0  0  0  0  0999 V2000
    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
    4.6144   -1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8246    0.0000 C   0  0  3  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
    3.7320   -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
    3.7320    0.6754    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
    4.6260   -0.8593    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
    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
    3.4030   -1.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.2580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.5677    0.0000 H   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
    2.3291   -2.1346    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
    5.1477   -2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
594809

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
214

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBAAAAGgAACAAADBSgmAIwBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgINzKCFRKAcQAlwBEImYeKyLCOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4,5-dihydroxytetralin-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
4,5-dihydroxy-3,4-dihydro-2H-naphthalen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4,5-dihydroxy-3,4-dihydro-2<I>H</I>-naphthalen-1-one

> <PUBCHEM_IUPAC_NAME>
4,5-dihydroxy-3,4-dihydro-2H-naphthalen-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,5-bis(oxidanyl)-3,4-dihydro-2H-naphthalen-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4,5-dihydroxytetralin-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,9,12-13H,4-5H2

> <PUBCHEM_IUPAC_INCHIKEY>
RSPQGKRRFSZVPZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
178.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
178.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)C2=C(C1O)C(=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)C2=C(C1O)C(=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.062994177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  1  3
10  12  8
11  13  8
12  13  8
6  10  8
6  8  8
8  11  8

$$$$
