6476411
  -OEChem-04242418522D

 37 38  0     0  0  0  0  0  0999 V2000
    7.1962   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6476411

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
477

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAGgAAAAAADASAmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJiKEMRqCMCAkwBEIqQeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]pyran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]-2-pyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methoxy-6-[(1<I>E</I>,3<I>Z</I>)-4-(4-methoxyphenyl)buta-1,3-dienyl]pyran-2-one

> <PUBCHEM_IUPAC_NAME>
4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]pyran-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]pyran-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxy-6-[(1E,3Z)-4-(4-methoxyphenyl)buta-1,3-dienyl]pyran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16O4/c1-19-14-9-7-13(8-10-14)5-3-4-6-15-11-16(20-2)12-17(18)21-15/h3-12H,1-2H3/b5-3-,6-4+

> <PUBCHEM_IUPAC_INCHIKEY>
XSBSHSABOSMTDC-CIIODKQPSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
284.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
284.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C=CC=CC2=CC(=CC(=O)O2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)/C=C\C=C\C2=CC(=CC(=O)O2)OC

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.10485899

> <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>
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>
1  10  8
1  19  8
10  13  8
13  14  8
14  18  8
18  19  8
5  6  8
5  7  8
6  11  8
7  12  8
8  11  8
8  12  8

$$$$