80600745
  -OEChem-06192423242D

 27 27  0     1  0  0  0  0  0999 V2000
    7.1962   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -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  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80600745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIABAAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgQQAAAACADFwASAAALAAAiIACFSEACAAAAAABAIAIAIAEAAAAIggAAEAAAAFgCgAIEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(tetrahydrothiopyran-2-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-thianylmethyl)-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(thian-2-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-(thian-2-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(thian-2-ylmethyl)prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(tetrahydrothiopyran-2-ylmethyl)acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15NOS/c1-2-9(11)10-7-8-5-3-4-6-12-8/h2,8H,1,3-7H2,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
JQOPJTJITZORCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
185.08743528

> <PUBCHEM_MOLECULAR_FORMULA>
C9H15NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
185.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NCC1CCCCS1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NCC1CCCCS1

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.08743528

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  9  3

$$$$
