70789486
  -OEChem-05102422222D

 49 52  0     0  0  0  0  0  0999 V2000
   11.8909    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    0.2445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3909    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3909   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472   -1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7569    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4890    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4890    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8909   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1588   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3550    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2200    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0259    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4278   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6219   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6650    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8919    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0450    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0249   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259    1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -1.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    0.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -2.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    0.6880    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 32  1  0  0  0  0
  6 19  2  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  0  0  0  0
  8 43  1  0  0  0  0
  9 20  2  0  0  0  0
  9 26  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 26  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 32  2  0  0  0  0
 30 48  1  0  0  0  0
 31 32  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789486

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sQBgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHwQQQAAADAjF3gy/0ZLIEAqsAzV3dHDC8Ll1GjkJ2D04dNiIYPrg3ZGUIYhokQLIyecUgIAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-fluorophenyl)thiazol-2-yl]-3-(p-tolylsulfonylamino)pyridine-4-carboxamide

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(4-fluorophenyl)thiazol-2-yl]-3-(tosylamino)isonicotinamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
XSTJLSPVZKHUSW-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=CC=C(C=C1)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)F

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

> <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  14  8
11  15  8
12  13  8
12  20  8
13  21  8
14  17  8
15  18  8
16  17  8
16  18  8
2  25  8
2  27  8
21  26  8
23  27  8
24  28  8
24  29  8
28  30  8
29  31  8
30  32  8
31  32  8
9  20  8
9  26  8

$$$$