3161033
  -OEChem-06192423172D

 28 28  0     1  0  0  0  0  0999 V2000
    3.8080    2.8965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -2.0875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579   -2.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    1.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -0.5486    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8611   -1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    0.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947   -1.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511   -2.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765   -0.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1053    0.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891   -2.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455   -1.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305   -0.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587   -0.4401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    1.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356    1.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    0.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    2.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    1.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  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 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3161033

> <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>
AAADccByMABEAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAHgYAAAAACCvFwESCAAMAAAoIAAEQEHBAAAAAABAAAAAIAABAAAAgAABEAAAABgCgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-acetamide

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(1,1-diketothiolan-3-yl)-N-ethyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14ClNO3S/c1-2-10(8(11)5-9)7-3-4-14(12,13)6-7/h7H,2-6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KHPZISZMSODHDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
239.0382922

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14ClNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
239.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(C1CCS(=O)(=O)C1)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(C1CCS(=O)(=O)C1)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.0382922

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  6  3

$$$$
