69820966
  -OEChem-05112409002D

 23 24  0     0  0  0  0  0  0999 V2000
    2.6200   -1.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -1.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -1.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -0.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    0.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -0.3985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170    1.4942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728    2.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218   -0.1487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    1.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.7188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -1.6666    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  4  1  0  0  0  0
  2 22  1  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
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69820966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADASAmAAwDoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBEImAeAwLAOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2H-naphthalene-1,1,8-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2H-naphthalene-1,1,8-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2<I>H</I>-naphthalene-1,1,8-triol

> <PUBCHEM_IUPAC_NAME>
2H-naphthalene-1,1,8-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2H-naphthalene-1,1,8-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2H-naphthalene-1,1,8-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O3/c11-8-5-1-3-7-4-2-6-10(12,13)9(7)8/h1-5,11-13H,6H2

> <PUBCHEM_IUPAC_INCHIKEY>
BPFHPGAIYJRGEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
178.062994177

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
178.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CC2=C(C1(O)O)C(=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=CC2=C(C1(O)O)C(=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <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>
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  12  8
11  13  8
12  13  8
5  10  8
5  7  8
7  11  8

$$$$