2772280
  -OEChem-06192423172D

 25 25  0     1  0  0  0  0  0999 V2000
    4.6831    2.6739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4511   -1.8649    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388   -2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -2.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    0.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.3261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6420   -1.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -1.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -1.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5575   -0.1972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    0.2905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   -1.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.1745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    2.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    2.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2772280

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
308

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABEAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAHgYQAAAADIuFwECCAALAAAoIAAEQEHBAAAAAABAAAAAAAABAAAAgAABEAAAAFACgAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(3-methyl-1,1-dioxo-thiolan-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(3-methyl-1,1-dioxo-3-thiolanyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[3-methyl-1,1-bis(oxidanylidene)thiolan-3-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(1,1-diketo-3-methyl-thiolan-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12ClNO3S/c1-7(9-6(10)4-8)2-3-13(11,12)5-7/h2-5H2,1H3,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
FFMVOZWDRNWBKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
225.0226421

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12ClNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
225.69

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCS(=O)(=O)C1)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCS(=O)(=O)C1)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.0226421

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
7  11  3

$$$$
