71159004
  -OEChem-04252410242D

 44 44  0     0  0  0  0  0  0999 V2000
    7.1962   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    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
    6.3301    3.2500    0.0000 O   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   -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
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    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
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    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
    8.0622    1.2500    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
    4.5981   -4.7500    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
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 36  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6 19  2  0  0  0  0
  7 21  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71159004

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
487

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEGCMgNJjKENRqCOSCkwBELqYeL7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-[(Z)-3-acetyl-2-hydroxy-5-methoxy-5-oxo-pent-2-enoxy]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(Z)-3-acetyl-2-hydroxy-5-methoxy-5-oxopent-2-enoxy]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-[(<I>Z</I>)-3-acetyl-2-hydroxy-5-methoxy-5-oxopent-2-enoxy]benzoate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-[(Z)-3-acetyl-2-hydroxy-5-methoxy-5-oxopent-2-enoxy]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-[(Z)-3-ethanoyl-5-methoxy-2-oxidanyl-5-oxidanylidene-pent-2-enoxy]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(Z)-3-acetyl-2-hydroxy-5-keto-5-methoxy-pent-2-enoxy]benzoic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20O7/c1-4-23-17(21)12-5-7-13(8-6-12)24-10-15(19)14(11(2)18)9-16(20)22-3/h5-8,19H,4,9-10H2,1-3H3/b15-14-

> <PUBCHEM_IUPAC_INCHIKEY>
WFMFAEKOLLIYCW-PFONDFGASA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
336.12090297

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20O7

> <PUBCHEM_MOLECULAR_WEIGHT>
336.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=CC=C(C=C1)OCC(=C(CC(=O)OC)C(=O)C)O

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

> <PUBCHEM_CACTVS_TPSA>
99.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.12090297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  15  8
12  16  8
14  17  8
14  18  8
15  17  8
16  18  8

$$$$