56478325
  -OEChem-04252409112D

 49 50  0     0  0  0  0  0  0999 V2000
    2.0000    0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -5.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -3.6340    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
    2.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    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
    8.0622   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    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
    8.0622   -6.0000    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
    2.8660    0.0000    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
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    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
    3.7320    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -4.4174    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
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 19  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56478325

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABkAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgYQQAAADALF2CSyAYLAAAqIAiFSEHDCABAkBRAIiJkIBsgIIDKBlxGEIQhglgCoiYcYiACOBAAAgAAAAIAIAAEAAAABAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(benzylsulfamoyl)-4-chloro-N-(2-ethylsulfonylethyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-chloro-N-(2-ethylsulfonylethyl)-3-[(phenylmethyl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(benzylsulfamoyl)-4-chloro-<I>N</I>-(2-ethylsulfonylethyl)benzamide

> <PUBCHEM_IUPAC_NAME>
3-(benzylsulfamoyl)-4-chloro-N-(2-ethylsulfonylethyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-chloranyl-N-(2-ethylsulfonylethyl)-3-[(phenylmethyl)sulfamoyl]benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(benzylsulfamoyl)-4-chloro-N-(2-esylethyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21ClN2O5S2/c1-2-27(23,24)11-10-20-18(22)15-8-9-16(19)17(12-15)28(25,26)21-13-14-6-4-3-5-7-14/h3-9,12,21H,2,10-11,13H2,1H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
UCQYBNPAIUNJRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
444.0580418

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21ClN2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
445.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCS(=O)(=O)CCNC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)NCC2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCS(=O)(=O)CCNC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)NCC2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
126

> <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>
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>
14  16  8
14  20  8
15  16  8
15  21  8
20  23  8
21  23  8
22  24  8
22  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$