121582301
  -OEChem-06192423262D

 26 26  0     0  0  0  0  0  0999 V2000
    2.7071    1.2071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    1.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872   -0.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5696   -2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    1.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    2.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    1.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    2.7197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    3.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636   -2.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -3.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -2.7197    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 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121582301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAABYAAAAAAAAAAAAAAAAAAAAAAAAHgQAAAAACADFwASCAAMAAAqIACFSEHDAAAAAABAIAAAIAEAAAAAAAAAEAAAABgCgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H13NO3S/c1-3-8(10)9-5-7(6-9)13(11,12)4-2/h3,7H,1,4-6H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RKELPUGMGVMZCK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
203.06161445

> <PUBCHEM_MOLECULAR_FORMULA>
C8H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
203.26

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

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

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.06161445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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

$$$$
