5460292
  -OEChem-03030912052D

 27 27  0     0  0  0  0  0  0999 V2000
    6.3301   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5460292

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJyKGMRqAcCMlwBULuYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoate

> <PUBCHEM_IUPAC_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylate

> <PUBCHEM_NIST_INCHI>
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+

> <PUBCHEM_NIST_INCHIKEY>
PCMORTLOPMLEFB-ONEGZZNKSA-M

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
223.060648

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11O5-

> <PUBCHEM_MOLECULAR_WEIGHT>
223.20204

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)OC)C=CC(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
78.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.060648

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_SUBSTANCE_ID>
953599

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC00153654

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="http://www.acros.be/DesktopModules/Acros_Search_Results/Acros_Search_Results.aspx?search_type=CatalogSearch&SearchString=11555">Acros Organics 11555</A>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of A15676">Alfa-Aesar A15676</A>
<a target=_blank href="http://cgi.www.apolloscientific.co.uk/cgi-bin/www.apolloscientific.co.uk/csvread.pl?database=db2&search=OR11096">Apollo Scientific OR11096</A>
<a target=_blank href="mailto:screen@ibscreen.chg.ru?SUBJECT=price and availability of STOCK1N-17013">IBScreen STOCK1N-17013</A>
<a target=_blank href="mailto:sales@oakwoodchemical.com?SUBJECT=price and availability of 011152">Oakwood Chemical 011152</A>
<a target=_blank href="mailto:sales@ryansci.com?SUBJECT=price and availability of DH591">Ryan Scientific DH591</A>
<a target=_blank href="mailto:sales@ryansci.com?SUBJECT=price and availability of LT00233169">Ryan Scientific LT00233169</A>
<a target=_blank href="mailto:info@timtec.net?SUBJECT=price and availability of ST934183">TimTec ST934183</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
530-59-6
ZINC00153654

> <PUBCHEM_GENERIC_REGISTRY_NAME>
530-59-6

> <PUBCHEM_XREF_EXT_ID>
ZINC00153654

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=153654

> <PUBCHEM_CID_ASSOCIATIONS>
5460292  1
637775  2

> <PUBCHEM_BONDANNOTATIONS>
6  10  8
6  11  8
7  10  8
7  9  8
8  11  8
8  9  8

$$$$