70633719
  -OEChem-04252422382D

 32 32  0     0  0  0  0  0  0999 V2000
    4.5981   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70633719

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgNJiKEMRqCOCCkwBEKuYeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[4-(2-acetoxyethoxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[4-(2-acetyloxyethoxy)phenyl]-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[4-(2-acetyloxyethoxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-[4-(2-acetyloxyethoxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[4-(2-acetyloxyethoxy)phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[4-(2-acetoxyethoxy)phenyl]acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14O5/c1-10(14)17-8-9-18-12-5-2-11(3-6-12)4-7-13(15)16/h2-7H,8-9H2,1H3,(H,15,16)/b7-4+

> <PUBCHEM_IUPAC_INCHIKEY>
FGXQVTDVNNXHCK-QPJJXVBHSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
250.08412354

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14O5

> <PUBCHEM_MOLECULAR_WEIGHT>
250.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCCOC1=CC=C(C=C1)C=CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCCOC1=CC=C(C=C1)/C=C/C(=O)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.08412354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
10  12  8
11  13  8
6  10  8
6  11  8
8  12  8
8  13  8

$$$$