70096620
  -OEChem-05102407292D

 37 38  0     0  0  0  0  0  0999 V2000
    4.7320   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -1.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    0.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    0.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -0.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -1.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7522   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3722   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  1  0  0  0  0
  5 37  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  3  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70096620

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSgmAIyDoAABgCIAqDSCAICCAAgIAAIiAFGCMgMJyKEMRqCeCClwBUIuQeA4CwOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(cyclopropylmethoxy)-6-methoxy-phenyl]-4-hydroxy-2-oxo-but-3-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(cyclopropylmethoxy)-6-methoxyphenyl]-4-hydroxy-2-oxo-3-butenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(cyclopropylmethoxy)-6-methoxyphenyl]-4-hydroxy-2-oxobut-3-enoic acid

> <PUBCHEM_IUPAC_NAME>
4-[2-(cyclopropylmethoxy)-6-methoxyphenyl]-4-hydroxy-2-oxobut-3-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(cyclopropylmethoxy)-6-methoxy-phenyl]-4-oxidanyl-2-oxidanylidene-but-3-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(cyclopropylmethoxy)-6-methoxy-phenyl]-4-hydroxy-2-keto-but-3-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16O6/c1-20-12-3-2-4-13(21-8-9-5-6-9)14(12)10(16)7-11(17)15(18)19/h2-4,7,9,16H,5-6,8H2,1H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
CPVAVPWYXGREOB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
292.09468823

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16O6

> <PUBCHEM_MOLECULAR_WEIGHT>
292.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=CC=C1)OCC2CC2)C(=CC(=O)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=CC=C1)OCC2CC2)C(=CC(=O)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.09468823

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  14  8
13  15  8
14  17  8
15  17  8
16  18  1

$$$$