6749
  -OEChem-11232513062D

 20 21  0     0  0  0  0  0  0999 V2000
    2.8660   -2.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6144    2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -1.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.6750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477    2.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6749

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADASAmAAwBsAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwLAOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
naphthalene-1,5-diol

> <PUBCHEM_IUPAC_CAS_NAME>
naphthalene-1,5-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
naphthalene-1,5-diol

> <PUBCHEM_IUPAC_NAME>
naphthalene-1,5-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
naphthalene-1,5-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
naphthalene-1,5-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6,11-12H

> <PUBCHEM_IUPAC_INCHIKEY>
BOKGTLAJQHTOKE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
160.052429494

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
160.17

> <PUBCHEM_SMILES>
C1=CC2=C(C=CC=C2O)C(=C1)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC2=C(C=CC=C2O)C(=C1)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.052429494

> <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>
10  12  8
3  4  8
3  5  8
3  7  8
4  6  8
4  8  8
5  9  8
6  10  8
7  12  8
8  11  8
9  11  8

$$$$
