2057
  -OEChem-05102422542D

 33 34  0     0  0  0  0  0  0999 V2000
    2.5369   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5950    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
    3.4030    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.5950    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
    4.2690   -0.9050    0.0000 C   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
    4.2690    0.0950    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
    5.1350    0.5950    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
    6.8671    1.5950    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
    6.0010    3.0950    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
    7.7331    2.0950    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
    5.1350   -2.4050    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
    6.8671    3.5950    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
    4.5981    1.9050    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
    6.8671    0.9750    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
    5.4641    3.4050    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
    6.8671    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
    9.1360    1.9050    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
    8.5991    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4  9  2  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6 22  3  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  3  0  0  0
 10 23  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 21  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2057

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
494

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAACAAADASBmAAwBoAAAgCYBqBSAAAiAAAkIAAIiAEGiMgJpjKCFRKAcQEkwBEJmY+KzLDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,4-dihydroxyphenyl)-2-protocatechuoyl-acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11NO5/c17-8-11(5-9-1-3-12(18)14(20)6-9)16(22)10-2-4-13(19)15(21)7-10/h1-7,18-21H

> <PUBCHEM_IUPAC_INCHIKEY>
CANOJKGQDCJDOX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
297.06372245

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
297.26

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

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

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.06372245

> <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>
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  11  1
12  16  8
13  17  8
14  19  8
15  21  8
16  18  8
17  20  8
18  19  8
20  21  8
7  12  8
7  14  8
8  13  8
8  15  8

$$$$