52947313
  -OEChem-05092404402D

 35 36  0     0  0  0  0  0  0999 V2000
    8.5991    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    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
    7.7331    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0950    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
    6.8671    3.5950    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
    4.2690    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4050    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
    3.4030   -2.4050    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
    4.2690   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  2  0  0  0  0
  4 21  1  0  0  0  0
  4 35  1  0  0  0  0
  5 22  3  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52947313

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
492

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAACAAADASBmAAyBoAAAgCYBqBSAAAiAAAkIAAIiAEGiMgJpjKCFRKAcQEkwBEJmY+KzPDOIAADAAAIQABAAAYAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-methyl-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-[(3,4-dihydroxyphenyl)-oxomethyl]-3-(4-hydroxy-3-methylphenyl)-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-methylphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(E)-2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-methylphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-[3,4-bis(oxidanyl)phenyl]carbonyl-3-(3-methyl-4-oxidanyl-phenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(4-hydroxy-3-methyl-phenyl)-2-protocatechuoyl-acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO4/c1-10-6-11(2-4-14(10)19)7-13(9-18)17(22)12-3-5-15(20)16(21)8-12/h2-8,19-21H,1H3/b13-7+

> <PUBCHEM_IUPAC_INCHIKEY>
YSIABTTXSZULOR-NTUHNPAUSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
295.08445790

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
295.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)C2=CC(=C(C=C2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.08445790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  13  8
11  13  8
17  19  8
18  20  8
19  21  8
20  21  8
6  11  8
6  8  8
7  10  8
7  8  8
9  17  8
9  18  8

$$$$