50941969
  -OEChem-05072421532D

 57 58  0     0  0  0  0  0  0999 V2000
    2.8660    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 O   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    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    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
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    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
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    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
    2.8660    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 25  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50941969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAAAAAADASgmAIyDoAABACIAiDSCAACCAAgIAAIiAAGCMgMJiKEMRqCMCAkwBEIqQeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (4E)-5-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)-1-methyl-vinyl]-4-methyl-penta-2,4-dienoate

> <PUBCHEM_IUPAC_CAS_NAME>
(4E)-5-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methylpenta-2,4-dienoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (4<I>E</I>)-5-(4-methoxyphenyl)-3-[(<I>E</I>)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methylpenta-2,4-dienoate

> <PUBCHEM_IUPAC_NAME>
ethyl (4E)-5-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methylpenta-2,4-dienoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (4E)-5-(4-methoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-4-methyl-penta-2,4-dienoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4E)-5-(4-methoxyphenyl)-3-[(E)-2-(4-methoxyphenyl)-1-methyl-vinyl]-4-methyl-penta-2,4-dienoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28O4/c1-6-29-25(26)17-24(18(2)15-20-7-11-22(27-4)12-8-20)19(3)16-21-9-13-23(28-5)14-10-21/h7-17H,6H2,1-5H3/b18-15+,19-16+

> <PUBCHEM_IUPAC_INCHIKEY>
KCKHBRFQKXXUJB-GTLAIDDRSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
392.19875937

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=C(C(=CC1=CC=C(C=C1)OC)C)C(=CC2=CC=C(C=C2)OC)C

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

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.19875937

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
11  16  8
11  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  23  8
22  24  8

$$$$