132317247
  -OEChem-06192423272D

 23 23  0     0  0  0  0  0  0999 V2000
    2.7071    1.6901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    2.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872   -0.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -0.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -0.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -1.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    1.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342    0.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -0.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -0.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    2.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    2.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636   -1.8505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -2.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -2.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 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
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317247

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAABYAAAAAAAAAAAAAAAAAAAAAAAAHgQAAAAACADFwASCAAMAAAqIACFSEHDAAAAAABAIAAAIAEAAAAAAAAAEAAAABgCAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-methylsulfonylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-methylsulfonyl-1-azetidinyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-methylsulfonylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(3-methylsulfonylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-methylsulfonylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-mesylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11NO3S/c1-3-7(9)8-4-6(5-8)12(2,10)11/h3,6H,1,4-5H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OYDXKDGNTPWWAJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
189.04596439

> <PUBCHEM_MOLECULAR_FORMULA>
C7H11NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
189.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1CN(C1)C(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1CN(C1)C(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.04596439

> <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

$$$$
