60258780
  -OEChem-05052407312D

 46 48  0     0  0  0  0  0  0999 V2000
    4.5981    2.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 N   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
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    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
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2500    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    4.7500    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
    6.3301    5.2500    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
    2.8660   -3.7500    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
    4.5981   -3.7500    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
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    4.7131    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
    7.7522    5.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.7131    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
    1.6900   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8700    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 17  2  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 37  1  0  0  0  0
  7 24  2  0  0  0  0
  7 27  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60258780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQQAAADAjB2gQ+wZLIEAKoAjV3VHDCgDA1EiAI2Dk4dNgIYHLAlZGUIQhglADIyYcYiACOGAAAAAAAAAAwAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-methyl-3-pyridyl)-4-(p-tolylsulfamoyl)benzamide

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-methyl-3-pyridyl)-4-(p-tolylsulfamoyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O3S/c1-14-3-7-17(8-4-14)23-27(25,26)18-9-5-16(6-10-18)20(24)22-19-13-21-12-11-15(19)2/h3-13,23H,1-2H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
JSUDAUBCSPSBJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
381.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

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

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

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  15  8
10  16  8
11  13  8
12  14  8
15  20  8
16  21  8
18  20  8
18  21  8
19  22  8
19  24  8
22  25  8
25  27  8
7  24  8
7  27  8
8  11  8
8  12  8
9  13  8
9  14  8

$$$$