5353389
  -OEChem-05032422282D

 33 34  0     0  0  0  0  0  0999 V2000
    3.4030   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9400    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  0  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>
5353389

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-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/b11-5-

> <PUBCHEM_IUPAC_INCHIKEY>
CANOJKGQDCJDOX-WZUFQYTHSA-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=C1/C=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>
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>
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

$$$$