676598
  -OEChem-06192423162D

 25 25  0     0  0  0  0  0  0999 V2000
    4.7320    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.5000    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
    4.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.8923    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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
676598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgYQQAAADAOB2EAyAYBAAAKIAiFSEHBCABAgAAAIiBgAAIhIICKAERCAIAAgkAAIiAcAgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(p-tolylsulfonyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(4-methylphenyl)sulfonylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(4-methylphenyl)sulfonylacetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(4-methylphenyl)sulfonylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(4-methylphenyl)sulfonyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-tosyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10ClNO3S/c1-7-2-4-8(5-3-7)15(13,14)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
OBAYRAODJNHZNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
247.0069920

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10ClNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
247.70

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.0069920

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
7  8  8
7  9  8
8  11  8
9  12  8

$$$$
