18539813
 OpenBabel05082101102D

 23 23  0  0  1  0  0  0  0  0999 V2000
    3.8660   -0.8170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18539813

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIABAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgQAAAAADACkwAKCAAAABAgAAAAAAAAAAAAAABAAAAAAAAAAAAAgAAACAAAEAAAgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4,4-trimethyl-1,3-oxathiane

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4,4-trimethyl-1,3-oxathiane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,4,4-trimethyl-1,3-oxathiane

>  <PUBCHEM_IUPAC_NAME>
2,4,4-trimethyl-1,3-oxathiane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,4-trimethyl-1,3-oxathiane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4,4-trimethyl-1,3-oxathiane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14OS/c1-6-8-5-4-7(2,3)9-6/h6H,4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RRVYBZOPLAEEFE-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
146.076536

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H14OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
146.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1OCCC(S1)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1OCCC(S1)(C)C

>  <PUBCHEM_CACTVS_TPSA>
34.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
146.076536

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
6  9  3

$$$$
