551206
  -OEChem-05211303412D

 28 28  0     1  0  0  0  0  0999 V2000
    8.0622   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    0.2350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
551206

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
125

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAACACwgAMACAAABAAIAAgQgAAAAAAAAAAAAAEAAAAQABIAAAAiAAAEAAAEAACCIAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-tetrahydropyran-2-yloxybutanal

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-oxanyloxy)butanal

> <PUBCHEM_IUPAC_NAME>
4-(oxan-2-yloxy)butanal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(oxan-2-yloxy)butanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-tetrahydropyran-2-yloxybutyraldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O3/c10-6-2-4-8-12-9-5-1-3-7-11-9/h6,9H,1-5,7-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
UWMPHMYUITTYTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
172.109944

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
172.22154

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCOC(C1)OCCCC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCOC(C1)OCCCC=O

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.109944

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  17  3

$$$$