55892856
  -OEChem-05062401492D

 49 50  0     1  0  0  0  0  0999 V2000
    2.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  6 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 38  1  0  0  0  0
 23 27  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55892856

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
750

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABkAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgYQQAAADCrB2CSyAYLAAAqIAiFSEHDCABAkDRAIiJkIBsgIIDKhlxGEIQhglgCIiYcYiICOFAAAgAAAAIAoAAEAAAABAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-chloro-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-methylsulfonyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-methylsulfonylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-chloro-<I>N</I>-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-methylsulfonylbenzamide

> <PUBCHEM_IUPAC_NAME>
4-chloro-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-methylsulfonylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-methylsulfonyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-chloro-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-3-mesyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21ClN2O5S2/c1-12(13-5-8-15(9-6-13)28(25,26)21(2)3)20-18(22)14-7-10-16(19)17(11-14)27(4,23)24/h5-12H,1-4H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
NUIPPSLVQXAJOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
444.0580418

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21ClN2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
445.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=C(C=C1)S(=O)(=O)N(C)C)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=C(C=C1)S(=O)(=O)N(C)C)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.0580418

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  16  3
12  14  8
12  15  8
13  17  8
13  18  8
14  17  8
15  18  8
20  22  8
20  23  8
21  22  8
21  26  8
23  27  8
26  27  8

$$$$