689043
 Wcorina  10100417263D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 21 21  0     0  0  0  0  0  0999 V2000
   -0.0164    1.3557    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -0.0070   -2.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -6.2683    3.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   -4.3213    4.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -2.1003    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.7006    1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   -2.7860   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.6945   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -2.0830   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -2.8475    2.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -4.1983    2.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -4.9191    3.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -0.1669    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550   -3.8658   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174   -2.6131   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -2.3167    3.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -4.7290    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    1.7610    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558    0.2042   -2.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1517   -6.6702    4.5203 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>
(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>
180.042259

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
180.15742

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

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

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.042259

> <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>
16

> <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

$$$$