7469
  -OEChem-03030912052D

 18 18  0     0  0  0  0  0  0999 V2000
    2.8660   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  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 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7469

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
123

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeIzIDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-hydroxyphenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-hydroxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(4-hydroxyphenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-hydroxyphenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-hydroxyphenyl)ethanone

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

> <PUBCHEM_NIST_INCHIKEY>
TXFPEBPIARQUIG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
136.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
136.14792

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.05243

> <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>
7

> <PUBCHEM_SUBSTANCE_ID>
48419530

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
29134

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox HPVCSI: EPA High Production Volume (HPV) Challenge Program Structure-Index File <a href="http://www.epa.gov/ncct/dsstox/sdf_hpvcsi.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical
For further information visit the EPA HPV Challenge <a href="http://www.epa.gov/chemrtk/"target="_blank">Website</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-(4-hydroxyphenyl)ethanone
99-93-4
Ethanone, 1-(4-hydroxyphenyl)-

> <PUBCHEM_GENERIC_REGISTRY_NAME>
99-93-4

> <PUBCHEM_XREF_EXT_ID>
29134

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.epa.gov/ncct/dsstox/sdf_hpvcsi.html

> <PUBCHEM_CID_ASSOCIATIONS>
7469  1

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  7  8
5  8  8
7  9  8
8  9  8

$$$$