16642938
  -OEChem-06192423192D

 33 34  0     1  0  0  0  0  0999 V2000
    2.0000    1.1597    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    2.3621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    2.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389    3.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1597    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5686    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    1.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    2.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    2.1542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066    0.1465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    1.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -3.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -3.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16642938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABEAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgYAAAAADCvF2ESywIMAAAqIAiVSUHDCAAAhAhAIiAAIZIhIICLgkZHEIAhghgDIyAcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(p-tolyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-<I>N</I>-(4-methylphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1,1-bis(oxidanylidene)-2,3-dihydrothiophen-3-yl]-2-chloranyl-N-(4-methylphenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(1,1-diketo-2,3-dihydrothiophen-3-yl)-N-(p-tolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14ClNO3S/c1-10-2-4-11(5-3-10)15(13(16)8-14)12-6-7-19(17,18)9-12/h2-7,12H,8-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JZSGIOBCCHCOBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
299.0382922

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14ClNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
299.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N(C2CS(=O)(=O)C=C2)C(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N(C2CS(=O)(=O)C=C2)C(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.0382922

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  13  8
11  14  8
13  16  8
14  17  8
16  18  8
17  18  8
7  6  3

$$$$
