5321318
  -OEChem-03030912042D

 31 31  0     0  0  0  0  0  0999 V2000
    2.8660   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    3.6550    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 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5321318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJyKGMRqAcCMlwBULuYeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoic acid methyl ester

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid methyl ester

> <PUBCHEM_NIST_INCHI>
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)17-3)7-10(16-2)12(9)14/h4-7,14H,1-3H3/b5-4+

> <PUBCHEM_NIST_INCHIKEY>
JHLPYWLKSLVYOI-SNAWJCMRSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
238.084124

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
238.23656

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

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

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.084124

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
737352

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
020733942

> <PUBCHEM_SUBSTANCE_SYNONYM>
20733-94-2
3,5-Dimethoxy-4-hydroxy cinnamic acid methyl ester
Antithiamine factor
Methyl sinapate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
20733-94-2

> <PUBCHEM_XREF_EXT_ID>
020733942

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=020733942

> <PUBCHEM_CID_ASSOCIATIONS>
5321318  1

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

$$$$