68529117
  -OEChem-04262420252D

 51 53  0     0  0  0  0  0  0999 V2000
    9.7942   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  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
    5.4641    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
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    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
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    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
   10.6603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7 25  1  0  0  0  0
  7 39  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68529117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADAjB2gQ+wZPIEAKoAjV3VHDCgDA1EiAI2Dk4dNgIYPLAlZGUIQhglADIyYcYiACOCAAAAAAEAAAQAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(dimethylamino)methyl]phenyl]-2-(3-pyridylsulfamoyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(dimethylamino)methyl]phenyl]-2-(3-pyridinylsulfamoyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[(dimethylamino)methyl]phenyl]-2-(pyridin-3-ylsulfamoyl)benzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[(dimethylamino)methyl]phenyl]-2-(pyridin-3-ylsulfamoyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(dimethylamino)methyl]phenyl]-2-(pyridin-3-ylsulfamoyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(dimethylamino)methyl]phenyl]-2-(3-pyridylsulfamoyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N4O3S/c1-25(2)15-16-9-11-17(12-10-16)23-21(26)19-7-3-4-8-20(19)29(27,28)24-18-6-5-13-22-14-18/h3-14,24H,15H2,1-2H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UOOJGBSHNVCRRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
410.14126175

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2S(=O)(=O)NC3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2S(=O)(=O)NC3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
99.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.14126175

> <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>
11  14  8
11  15  8
12  20  8
13  18  8
13  19  8
14  18  8
15  19  8
17  21  8
20  22  8
21  22  8
25  26  8
25  27  8
26  28  8
28  29  8
8  27  8
8  29  8
9  12  8
9  17  8

$$$$