13233
 OpenBabel05082101102D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.7320   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  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
M  END
>  <PUBCHEM_COMPOUND_CID>
13233

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
131

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAABgAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAGAQAAAAACACAQAACAAAAAAgAAAAAAAAAAQAAABAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,4,4,6,6-hexamethyl-1,3,5-trithiane

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2,4,4,6,6-hexamethyl-1,3,5-trithiane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,4,4,6,6-hexamethyl-1,3,5-trithiane

>  <PUBCHEM_IUPAC_NAME>
2,2,4,4,6,6-hexamethyl-1,3,5-trithiane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,4,4,6,6-hexamethyl-1,3,5-trithiane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,4,4,6,6-hexamethyl-1,3,5-trithiane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18S3/c1-7(2)10-8(3,4)12-9(5,6)11-7/h1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NBNWHQAWKFYFKI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
222.057064

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H18S3

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(SC(SC(S1)(C)C)(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(SC(SC(S1)(C)C)(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
75.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.057064

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
