5281157
  -OEChem-04282423552D

 35 36  0     0  0  0  0  0  0999 V2000
    5.1350   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  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 14  2  0  0  0  0
  4 22  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADAyBmAAwzoLAAgCIAiXSWACCAAAlIgAIiAEGbMgIJjrClZOEcYhm1BHI2cf6yDCOIEABAAACAABAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-hydroxy-2-[[(<I>E</I>)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
5-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-5-oxidanyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)acryloyl]amino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/b8-3+

> <PUBCHEM_IUPAC_INCHIKEY>
QGUMNWHANDITDB-FPYGCLRLSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
299.07937252

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
299.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC(=O)NC2=C(C=C(C=C2)O)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.07937252

> <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  11  8
11  12  8
13  17  8
13  18  8
17  20  8
18  21  8
20  22  8
21  22  8
7  8  8
7  9  8
8  10  8
9  12  8

$$$$
