46195362
 OpenBabel05082101102D

 26 26  0  0  1  0  0  0  0  0999 V2000
    3.7320   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  3  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
    5.4641   -1.0000    0.0000 C   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
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1200    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
    5.0656   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.4750    0.0000 H   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
    6.7287   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
46195362

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
95.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIABAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGgQAAAAACACkwAKCAAAABAgAAAAAAAAAAAAAABAAAAAAAAAAAAAgAAACAAAEAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-2-propyl-1,3-oxathiane

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-2-propyl-1,3-oxathiane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-2-propyl-1,3-oxathiane

>  <PUBCHEM_IUPAC_NAME>
4-methyl-2-propyl-1,3-oxathiane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-2-propyl-1,3-oxathiane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-2-propyl-1,3-oxathiane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16OS/c1-3-4-8-9-6-5-7(2)10-8/h7-8H,3-6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QFFMTTQDIZRKLJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
160.092186

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H16OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
160.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1OCCC(S1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1OCCC(S1)C

>  <PUBCHEM_CACTVS_TPSA>
34.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.092186

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
3  9  3
4  6  3

$$$$
