5317238
  -OEChem-09302100072D

 27 27  0     0  0  0  0  0  0999 V2000
    6.0010    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  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 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
237

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACAAAgIAAIiAAGiMgJJiKCMRKCcAEkwBEJuYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_NAME>
ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(3,4-dihydroxyphenyl)acrylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+

> <PUBCHEM_IUPAC_INCHIKEY>
WDKYDMULARNCIS-GQCTYLIASA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
208.07355886

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12O4

> <PUBCHEM_MOLECULAR_WEIGHT>
208.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=CC1=CC(=C(C=C1)O)O

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

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.07355886

> <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>
16

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  11  8
8  9  8
9  11  8

$$$$
