23509272
  -OEChem-05092407222D

 27 28  0     0  0  0  0  0  0999 V2000
    3.4030    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 14  1  0  0  0  0
  3 27  1  0  0  0  0
  4 18  3  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23509272

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
351

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAACAAADASBmAAwBoAAAgCYBqBSAAAiAAAkIAAIiAEGiMgJpjKCFRKAcQEkwBEJmY+KzPDOYAABAAAAQADAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3,4-dihydroxybenzoyl)benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(3,4-dihydroxyphenyl)-oxomethyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3,4-dihydroxybenzoyl)benzonitrile

> <PUBCHEM_IUPAC_NAME>
4-(3,4-dihydroxybenzoyl)benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3,4-bis(oxidanyl)phenyl]carbonylbenzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-protocatechuoylbenzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9NO3/c15-8-9-1-3-10(4-2-9)14(18)11-5-6-12(16)13(17)7-11/h1-7,16-17H

> <PUBCHEM_IUPAC_INCHIKEY>
VMDNCQVMYTVALK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
239.058243149

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
239.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C#N)C(=O)C2=CC(=C(C=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C#N)C(=O)C2=CC(=C(C=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
81.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.058243149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
10  14  8
11  15  8
12  16  8
13  14  8
15  17  8
16  17  8
5  8  8
5  9  8
6  11  8
6  12  8
8  10  8
9  13  8

$$$$