39869414
  -OEChem-06192423192D

 33 33  0     0  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  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  8  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39869414

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgYQQAAADAPB2EQyAYLAAAKIAiFSEHDCABAgAAAIiJgIBIhIICKAkRHEIAhglgCIiAcQgAAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[[2-(dimethylsulfamoyl)phenyl]methyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[[2-(dimethylsulfamoyl)phenyl]methyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[2-(dimethylsulfamoyl)benzyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15ClN2O3S/c1-14(2)18(16,17)10-6-4-3-5-9(10)8-13-11(15)7-12/h3-6H,7-8H2,1-2H3,(H,13,15)

> <PUBCHEM_IUPAC_INCHIKEY>
YKUUDRILQVDFQC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
290.0491912

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
290.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)S(=O)(=O)C1=CC=CC=C1CNC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)S(=O)(=O)C1=CC=CC=C1CNC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.0491912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
11  13  8
12  14  8
13  14  8
8  11  8
8  9  8
9  12  8

$$$$
