529068
 OpenBabel05082101102D

 26 27  0  0  1  0  0  0  0  0999 V2000
    3.7320    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 N   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
    5.5443    1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.5000    0.0000 C   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  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637    1.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    1.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    1.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -0.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817   -0.6140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888    0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  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  7  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
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529068

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAABgAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgAAAAAHAQAAAAACADFQASCAAMAAAgAAAAAAAAAAQBAABAAAAAIAAAAAAAggAAEAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine

>  <PUBCHEM_IUPAC_CAS_NAME>
2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-dimethyl-6,7,8,8<I>a</I>-tetrahydro-4<I>H</I>-pyrrolo[2,1-d][1,3,5]dithiazine

>  <PUBCHEM_IUPAC_NAME>
2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OJEOXDLLIADRBL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
189.064592

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H15NS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
189.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1N2CCCC2SC(S1)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1N2CCCC2SC(S1)C

>  <PUBCHEM_CACTVS_TPSA>
53.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.064592

>  <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
8  10  3
9  11  3

$$$$
