2214
  -OEChem-03030912032D

 22 22  0     0  0  0  0  0  0999 V2000
    4.2690    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
2214

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
167

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJjKGNRqAcSMkwBELuYeKzLDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-hydroxy-3-methoxy-phenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-hydroxy-3-methoxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(4-hydroxy-3-methoxyphenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-hydroxy-3-methoxy-phenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-hydroxy-3-methoxy-phenyl)ethanone

> <PUBCHEM_NIST_INCHI>
InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

> <PUBCHEM_NIST_INCHIKEY>
DFYRUELUNQRZTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
166.062994

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
166.1739

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.062994

> <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>
9

> <PUBCHEM_SUBSTANCE_ID>
955525

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC00162515

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=10242">Acros Organics 10242</A>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of A10439">Alfa-Aesar A10439</A>
<a target=_blank href="http://cgi.www.apolloscientific.co.uk/cgi-bin/www.apolloscientific.co.uk/csvread.pl?database=db2&search=OR26691">Apollo Scientific OR26691</A>
<a target=_blank href="http://www.ryansci.com/cgi-bin/q22may.cgi?thetype=codenumber&thedata=NRB05256">Maybridge NRB05256</A>
<a target=_blank href="mailto:sales@ryansci.com?SUBJECT=price and availability of NRB05256">Ryan Scientific NRB05256</A>
<a target=_blank href="https://login.specs.net/search_id_query.php?compound_id=AA-504/20839006">Specs AA-504/20839006</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
498-02-2
ZINC00162515

> <PUBCHEM_GENERIC_REGISTRY_NAME>
498-02-2

> <PUBCHEM_XREF_EXT_ID>
ZINC00162515

> <PUBCHEM_EXT_DATASOURCE_URL>
http://zinc.docking.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=162515

> <PUBCHEM_CID_ASSOCIATIONS>
2214  1

> <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
5  6  8
5  8  8
7  9  8
8  9  8

$$$$