4794187
  -OEChem-05201316222D

 50 52  0     1  0  0  0  0  0999 V2000
    2.8660   -5.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    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
    6.3301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    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
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  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 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 24  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  2  0  0  0  0
 21 43  1  0  0  0  0
 22 27  1  0  0  0  0
 22 44  1  0  0  0  0
 23 28  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4794187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgYAQAAADArB2CQywYMAAAKIAiVSUHDCABAlBwAIiBkIZsgIIDLBl5GEIQhghgDIyYcYiACOBAAAgAAAAAAIAAEAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-chlorophenyl)methyl]-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-chlorophenyl)methyl]-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_NAME>
N-[(4-chlorophenyl)methyl]-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-chlorophenyl)methyl]-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-chlorobenzyl)-N-methyl-3-[methyl(phenyl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21ClN2O3S/c1-24(16-17-11-13-19(23)14-12-17)22(26)18-7-6-10-21(15-18)29(27,28)25(2)20-8-4-3-5-9-20/h3-15H,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LPTXSOAMYXGUIL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
428.096141

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21ClN2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
428.93174

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1=CC=C(C=C1)Cl)C(=O)C2=CC(=CC=C2)S(=O)(=O)N(C)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1=CC=C(C=C1)Cl)C(=O)C2=CC(=CC=C2)S(=O)(=O)N(C)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
66.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.096141

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  20  8
13  21  8
14  18  8
15  18  8
16  22  8
16  23  8
20  24  8
21  25  8
22  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  29  8
8  10  8
8  14  8
9  10  8
9  15  8

$$$$