529056
 OpenBabel05082101102D

 31 31  0  0  1  0  0  0  0  0999 V2000
    2.8660    0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.4769    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  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529056

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
129

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAABgAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHAQQAAAADQDFQASCAALAAAgAAAAAAAAAAQBAABAAAIAIAAAAAAAgAAAAAAAAEACgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane

>  <PUBCHEM_IUPAC_NAME>
4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4,6-dimethyl-2-(2-methylpropyl)-1,3,5-dithiazinane

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H19NS2/c1-6(2)5-9-11-7(3)10-8(4)12-9/h6-10H,5H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FVPPILNIVWRBNY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
205.095892

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H19NS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
205.4

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

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

>  <PUBCHEM_CACTVS_TPSA>
62.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.095892

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
7  11  3
8  12  3

$$$$
