529052
 OpenBabel05082101102D

 28 28  0  0  1  0  0  0  0  0999 V2000
    3.7320   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529052

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
127

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAABgAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHAQQAAAADQDFQASCAALAAAgAAAAAAAAAAQBAABAAAIAIAAAAAAAgAAAEAAAAEACgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isopropyl-2,6-dimethyl-1,3,5-dithiazinane

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-dimethyl-6-propan-2-yl-1,3,5-dithiazinane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dimethyl-6-propan-2-yl-1,3,5-dithiazinane

>  <PUBCHEM_IUPAC_NAME>
2,4-dimethyl-6-propan-2-yl-1,3,5-dithiazinane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dimethyl-6-propan-2-yl-1,3,5-dithiazinane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isopropyl-2,6-dimethyl-1,3,5-dithiazinane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H17NS2/c1-5(2)8-9-6(3)10-7(4)11-8/h5-9H,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NOOYZCFJVKLILW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
191.080242

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H17NS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
191.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1NC(SC(S1)C)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1NC(SC(S1)C)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
62.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.080242

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
4  5  3
6  10  3
7  11  3

$$$$
