5357283
  -OEChem-05260914132D

 27 27  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
    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
    3.7321   -0.8450    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
    4.5981   -2.3450    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
    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
    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
    3.1951   -0.5350    0.0000 H   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
    6.0010   -2.1550    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
    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
    2.3100   -1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6550    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  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  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  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5357283

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGiMgNJiKGMRqAcCMkwBELuYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid methyl ester

> <PUBCHEM_NIST_INCHI>
InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4+

> <PUBCHEM_NIST_INCHIKEY>
AUJXJFHANFIVKH-GQCTYLIASA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
208.073559

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
208.21058

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C=CC(=O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)/C=C/C(=O)OC)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.073559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
12077532

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ZINC

> <PUBCHEM_EXT_DATASOURCE_REGID>
ZINC01621053

> <PUBCHEM_SUBSTANCE_COMMENT>
<a target=_blank href="mailto:info@alfa.com?SUBJECT=price and availability of B22657">Alfa-Aesar B22657</A>

> <PUBCHEM_SUBSTANCE_SYNONYM>
ZINC01621053

> <PUBCHEM_XREF_EXT_ID>
ZINC01621053

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://zinc.docking.org/srchdb.pl?zinc=1621053

> <PUBCHEM_CID_ASSOCIATIONS>
5357283  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  7  8
5  8  8
6  7  8
6  9  8
8  10  8
9  10  8

$$$$