54144655
  -OEChem-05112409232D

 32 33  0     0  0  0  0  0  0999 V2000
    2.5369   -3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 30  1  0  0  0  0
  2 19  1  0  0  0  0
  2 31  1  0  0  0  0
  3 20  1  0  0  0  0
  3 32  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  3  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  3  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 27  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
54144655

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAACAAADASBmAAwDoAAAgCYBiDSCAAiAAAkIAAIiAEGiMgJpjKCFRKAcQEkwBEJmY+IyLCOYAABAAAAQADAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-cyano-2-(3,4-dihydroxyphenyl)vinyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[2-cyano-2-(3,4-dihydroxyphenyl)ethenyl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[3,4-bis(oxidanyl)phenyl]-2-cyano-ethenyl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-cyano-2-(3,4-dihydroxyphenyl)vinyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11NO4/c17-9-13(12-5-6-14(18)15(19)8-12)7-10-1-3-11(4-2-10)16(20)21/h1-8,18-19H,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ODMQQOYLSQLELK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
281.06880783

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
281.26

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

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

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.06880783

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  15  8
11  18  8
12  16  8
13  17  8
14  16  8
14  17  8
15  19  8
18  19  8
6  10  8
6  11  8
7  12  8
7  13  8
8  9  1

$$$$