46941523
 OpenBabel05082101102D

 49 49  0  0  1  0  0  0  0  0999 V2000
    4.5981    0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 N   0  0  0  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
    6.3301    1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    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
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 C   0  0  0  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
    4.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.9523    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
    8.0622    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    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
    2.2460    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  5  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
46941523

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
211

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAABgAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHAQQAAAADQDFQASCAALAAAgAAAAAAAAAAQBAABAAAIAIAAAAAAAggAAEAAAAEACgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H31NS2/c1-10(2)7-13-16-14(8-11(3)4)18-15(17-13)9-12(5)6/h10-16H,7-9H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RQGPQWUKHADVPF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
6.4

>  <PUBCHEM_EXACT_MASS>
289.189792

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H31NS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
289.5

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

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

>  <PUBCHEM_CACTVS_TPSA>
62.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.189792

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
4  7  3
5  8  3

$$$$
