71396131
 OpenBabel05082101102D

 34 34  0  0  1  0  0  0  0  0999 V2000
    4.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7869    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 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71396131

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
210

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIABAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgQAAAAADACkwAKCAAAAAAiIAihSgAAAAAAgABAACAEAAEgAABIgAQAAAAAAgAAoAYMICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-dipropyl-3,6-dihydro-2H-thiopyran-5-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
2,6-dipropyl-3,6-dihydro-2H-thiopyran-5-carboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,6-dipropyl-3,6-dihydro-2<I>H</I>-thiopyran-5-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
2,6-dipropyl-3,6-dihydro-2H-thiopyran-5-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-dipropyl-3,6-dihydro-2H-thiopyran-5-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-dipropyl-3,6-dihydro-2H-thiopyran-5-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20OS/c1-3-5-11-8-7-10(9-13)12(14-11)6-4-2/h7,9,11-12H,3-6,8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QCIOSRSNVYPUHS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
212.123486

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1CC=C(C(S1)CCC)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1CC=C(C(S1)CCC)C=O

>  <PUBCHEM_CACTVS_TPSA>
42.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.123486

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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  6  3
4  7  3

$$$$
