70789499
  -OEChem-04242416062D

 49 52  0     0  0  0  0  0  0999 V2000
    3.7320   -0.8512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    4.6433    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    3.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    2.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643    3.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9329    5.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5109    5.2561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    2.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220    5.0867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8287    2.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7809    3.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  8 42  1  0  0  0  0
  9 20  2  0  0  0  0
  9 24  1  0  0  0  0
 10 23  1  0  0  0  0
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 23 27  2  0  0  0  0
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 26 29  1  0  0  0  0
 27 44  1  0  0  0  0
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 29 31  2  0  0  0  0
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 30 32  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789499

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQBgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHwQQQAAADAjF3gy/0ZLIEAqsAzV3dHDC8Ll1GjkJ2D04dNiIYPrg3ZGUIYhokQLIyecUgIAOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(4-fluoro-2-methyl-phenyl)sulfonylamino]-N-(4-phenylthiazol-2-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-(4-phenyl-2-thiazolyl)-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(4-fluoro-2-methylphenyl)sulfonylamino]-<I>N</I>-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-[(4-fluoro-2-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(4-fluoranyl-2-methyl-phenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(4-fluoro-2-methyl-phenyl)sulfonylamino]-N-(4-phenylthiazol-2-yl)isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17FN4O3S2/c1-14-11-16(23)7-8-20(14)32(29,30)27-18-12-24-10-9-17(18)21(28)26-22-25-19(13-31-22)15-5-3-2-4-6-15/h2-13,27H,1H3,(H,25,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
JQZWCJAJMCPUBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
468.07261093

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17FN4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
468.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)F)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)F)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.07261093

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  23  8
10  25  8
11  12  8
11  14  8
12  16  8
13  15  8
13  20  8
14  18  8
15  22  8
16  19  8
18  19  8
2  25  8
2  27  8
22  24  8
23  27  8
26  28  8
26  29  8
28  30  8
29  31  8
30  32  8
31  32  8
9  20  8
9  24  8

$$$$