54679621
  -OEChem-05042410152D

 31 32  0     0  0  0  0  0  0999 V2000
    8.0622    3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679621

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
508

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgIACAAADAaAmCAyCIAABgCIAqDSCAACCAAgJQAIiAEAAsgIJDaJMxCCMAAkoAAIuQcAgAAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3E)-3-[(E)-3-(4-chlorophenyl)-1-hydroxy-prop-2-enylidene]-6-methyl-pyran-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3E)-3-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-6-methylpyran-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>E</I>)-3-[(<I>E</I>)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-6-methylpyran-2,4-dione

> <PUBCHEM_IUPAC_NAME>
(3E)-3-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-6-methylpyran-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3E)-3-[(E)-3-(4-chlorophenyl)-1-oxidanyl-prop-2-enylidene]-6-methyl-pyran-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3E)-3-[(E)-3-(4-chlorophenyl)-1-hydroxy-prop-2-enylidene]-6-methyl-pyran-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11ClO4/c1-9-8-13(18)14(15(19)20-9)12(17)7-4-10-2-5-11(16)6-3-10/h2-8,17H,1H3/b7-4+,14-12+

> <PUBCHEM_IUPAC_INCHIKEY>
YEWYEBGATPKJIJ-BMZFSJBMSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
290.0345865

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11ClO4

> <PUBCHEM_MOLECULAR_WEIGHT>
290.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)C(=C(C=CC2=CC=C(C=C2)Cl)O)C(=O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)/C(=C(/C=C/C2=CC=C(C=C2)Cl)\O)/C(=O)O1

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.0345865

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  15  8
10  16  8
15  18  8
16  19  8
18  20  8
19  20  8

$$$$