10953
 OpenBabel05082101102D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.3923    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  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10953

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
78.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgAAAAAACACggAIACAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAACIBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tetrahydropyran-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-oxanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
oxan-2-one

>  <PUBCHEM_IUPAC_NAME>
oxan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oxan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetrahydropyran-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2

>  <PUBCHEM_IUPAC_INCHIKEY>
OZJPLYNZGCXSJM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.3

>  <PUBCHEM_EXACT_MASS>
100.052429

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
100.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCOC(=O)C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCOC(=O)C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.052429

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
