689043
  -OEChem-11242522122D

 21 21  0     0  0  0  0  0  0999 V2000
    2.5369   -2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
689043

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAgIAAIiAAGiMgJJiKCERKAcAEkwBEJmYeAwBAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+

> <PUBCHEM_IUPAC_INCHIKEY>
QAIPRVGONGVQAS-DUXPYHPUSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
180.04225873

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
180.16

> <PUBCHEM_SMILES>
C1=CC(=C(C=C1/C=C/C(=O)O)O)O

> <PUBCHEM_CONNECTIVITY_SMILES>
C1=CC(=C(C=C1C=CC(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.04225873

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$
