520895
 OpenBabel05082101102D

 21 21  0  0  1  0  0  0  0  0999 V2000
    4.5032    0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032   -0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.1816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6942    0.1816    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2633    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -0.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -0.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519    0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9722    1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    1.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.8724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916   -0.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672   -0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213    0.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.2823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -0.6392    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  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
520895

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
74.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAABgAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAgAAAAAAAAAAQAAABAAAAAAAAAAAAAgAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5-diethyl-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_CAS_NAME>
3,5-diethyl-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,5-diethyl-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_NAME>
3,5-diethyl-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-diethyl-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5-diethyl-1,2,4-trithiolane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
WQXXXHMEBYGSBG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
180.010114

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12S3

>  <PUBCHEM_MOLECULAR_WEIGHT>
180.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1SC(SS1)CC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1SC(SS1)CC

>  <PUBCHEM_CACTVS_TPSA>
75.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.010114

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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  6  3
5  7  3

$$$$
