70615225
  -OEChem-04232418212D

 32 32  0     0  0  0  0  0  0999 V2000
    4.5981   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  2  3  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70615225

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMNjKENRqCeSCkwBEIqYeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(1-ethylprop-1-enoxy)phenyl]-2-hydroxy-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-1-(4-pent-2-en-3-yloxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-1-(4-pent-2-en-3-yloxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-1-(4-pent-2-en-3-yloxyphenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanyl-1-(4-pent-2-en-3-yloxyphenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(1-ethylprop-1-enoxy)phenyl]-2-hydroxy-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O3/c1-3-11(4-2)16-12-7-5-10(6-8-12)13(15)9-14/h3,5-8,14H,4,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YJDDOTYAKKNAFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
220.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
220.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=CC)OC1=CC=C(C=C1)C(=O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=CC)OC1=CC=C(C=C1)C(=O)CO

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5  13  1
6  8  8
6  9  8
7  10  8
7  11  8
8  10  8
9  11  8

$$$$