60258405
  -OEChem-04262411222D

 49 51  0     1  0  0  0  0  0999 V2000
    6.3301    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    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  5  1  0  0  0  0
  1  8  1  0  0  0  0
  4 21  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 40  1  0  0  0  0
  7 25  2  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60258405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADAjB2gQ+wZLIEAKoAjV3VHDCgDA1EiAI2Dk4dNgIYHLAlZGUIQhglADIyYcYiACOCAAAgAAAAAAQAAEAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[methyl(p-tolyl)sulfamoyl]-N-(4-methyl-3-pyridyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methyl-3-pyridinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[methyl-(4-methylphenyl)sulfamoyl]-<I>N</I>-(4-methylpyridin-3-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpyridin-3-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpyridin-3-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[methyl(p-tolyl)sulfamoyl]-N-(4-methyl-3-pyridyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O3S/c1-15-7-9-18(10-8-15)24(3)28(26,27)19-6-4-5-17(13-19)21(25)23-20-14-22-12-11-16(20)2/h4-14H,1-3H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
ZFGLWZRUGGUFOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
395.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N(C)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=C(C=CN=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N(C)S(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=C(C=CN=C3)C

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.13036271

> <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>
10  11  8
11  16  8
13  17  8
14  19  8
15  20  8
16  17  8
18  19  8
18  20  8
22  24  8
22  25  8
24  26  8
26  28  8
7  25  8
7  28  8
8  10  8
8  13  8
9  14  8
9  15  8

$$$$