3083585
  -OEChem-05221301212D

 21 22  0     0  0  0  0  0  0999 V2000
    2.8660   -1.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7320   -0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5204    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
    2.8660    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    1.0550    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
    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
    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
    1.4631   -0.7896    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
    6.0678    0.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.2896    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  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
183

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADASAmAAwBsAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAfAwLAOgQABAAAYAAACAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
naphthalene-1,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
naphthalene-1,4,5-triol

> <PUBCHEM_IUPAC_NAME>
naphthalene-1,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
naphthalene-1,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
naphthalene-1,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,11-13H

> <PUBCHEM_IUPAC_INCHIKEY>
NHEVNUARLCWEED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2

> <PUBCHEM_EXACT_MASS>
176.047344

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
176.16872

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=CC(=C2C(=C1)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=CC(=C2C(=C1)O)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.047344

> <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>
38

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  13  8
4  5  8
4  6  8
4  8  8
5  7  8
5  9  8
6  10  8
7  11  8
8  12  8
9  13  8

$$$$