67872614
  -OEChem-04252421372D

 31 32  0     0  0  0  0  0  0999 V2000
    9.7942    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  2  0  0  0  0
  4 20  3  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  3  0  0  0
  8 21  1  0  0  0  0
  9 13  2  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67872614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
415

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAACAAADASBmAAwBoAAAgCYBqBSAAAiAAAkIAAIiAEGiMgJpjKCFRKAcQEkwBEJmY+IyPCOQAABAAAIQACAAAIAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(2,3-dihydroxyphenyl)prop-2-enoyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(2,3-dihydroxyphenyl)-1-oxoprop-2-enyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-(2,3-dihydroxyphenyl)prop-2-enoyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-[3-(2,3-dihydroxyphenyl)prop-2-enoyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-[2,3-bis(oxidanyl)phenyl]prop-2-enoyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(2,3-dihydroxyphenyl)acryloyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11NO3/c17-10-11-4-6-12(7-5-11)14(18)9-8-13-2-1-3-15(19)16(13)20/h1-9,19-20H

> <PUBCHEM_IUPAC_INCHIKEY>
HHIODSJDFKTPEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
265.07389321

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
265.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)O)O)C=CC(=O)C2=CC=C(C=C2)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)O)O)C=CC(=O)C2=CC=C(C=C2)C#N

> <PUBCHEM_CACTVS_TPSA>
81.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.07389321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
5  6  8
5  9  8
6  10  8
7  15  8
7  16  8
8  12  1
9  13  8

$$$$