13852
 OpenBabel05082101102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    0.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    0.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13852

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
69.9

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIABAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgQAAAAACACEwACAAAAAAAgIAAAQAAAAAAAAABAAAAEAAAAAABAgAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tetrahydrothiophen-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
2-thiolanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
thiolan-2-one

>  <PUBCHEM_IUPAC_NAME>
thiolan-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
thiolan-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetrahydrothiophen-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2

>  <PUBCHEM_IUPAC_INCHIKEY>
KMSNYNIWEORQDJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
102.013936

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H6OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
102.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)SC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)SC1

>  <PUBCHEM_CACTVS_TPSA>
42.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.013936

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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

$$$$
