8487
  -OEChem-05122407152D

 18 18  0     0  0  0  0  0  0999 V2000
    2.0000   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  2  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 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
131

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeKyLCOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-hydroxyphenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-hydroxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-hydroxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(3-hydroxyphenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-hydroxyphenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-hydroxyphenyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
LUJMEECXHPYQOF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
136.052429494

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
136.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC(=CC=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC(=CC=C1)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.052429494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3  4  8
3  5  8
4  6  8
5  8  8
6  9  8
8  9  8

$$$$