70789451
  -OEChem-04262419282D

 52 55  0     0  0  0  0  0  0999 V2000
   10.8964    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    0.2445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3964    1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3964   -0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4944    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4944    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3605    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -2.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4934    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2255    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0314    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4333   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6274   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -1.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8974    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0505    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    0.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -2.1976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -3.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -2.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 33  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  7 41  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  2  0  0  0  0
  9 21  2  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  2  0  0  0  0
 20 29  2  0  0  0  0
 21 38  1  0  0  0  0
 22 30  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 28  1  0  0  0  0
 24 32  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 31  1  0  0  0  0
 27 45  1  0  0  0  0
 28 31  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
 32 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
736

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHgQQQAAADAjF3gS/0ZLIEAqsAzV3dHDC8Ll1GjkJ2D04dNiIYPrg3ZGUIYhokQLIyecUgMAOEAACAAAAAAAgAAQAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N4O3S2/c1-15-6-8-18(9-7-15)32(29,30)27-20-13-24-11-10-19(20)22(28)26-23-25-21(14-31-23)17-5-3-4-16(2)12-17/h3-14,27H,1-2H3,(H,25,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
ZNAZEJVOGWEZCI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
464.09768286

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
464.6

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

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

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.09768286

> <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  13  8
10  14  8
11  12  8
11  21  8
12  22  8
13  16  8
14  17  8
15  16  8
15  17  8
18  23  8
18  27  8
2  25  8
2  29  8
20  29  8
22  30  8
23  24  8
24  28  8
27  31  8
28  31  8
8  20  8
8  25  8
9  21  8
9  30  8

$$$$