70789546
  -OEChem-04262413102D

 50 53  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
   14.3605    0.7500    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
   10.8964   -2.2500    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
   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    1.2500    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
   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
   12.6284    2.7500    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
    4.9836   -0.4136    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
    3.9890   -0.5181    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
    5.4836    0.4524    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
    3.4013    0.2909    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
    2.4067    0.1864    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
   15.2265    1.2500    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
   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
   12.6284    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0314    2.5600    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
   10.0303   -3.3700    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
    3.9467   -1.9333    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
    2.3356   -2.1026    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
    1.3834   -0.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5365    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7634    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9165    1.7869    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  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  2  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 40  1  0  0  0  0
  9 18  2  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 31  2  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789546

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
726

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHgQQQAAADAzF3ga/15LIFAqsAzV3dHDC+Ll1OjkJ2D0+fNiMZvrk/ZuUMahs0RPI6eeUwIAOAAAABAAAAAAAAAAIAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N4O4S2/c1-30-16-8-5-9-17(12-16)32(28,29)26-19-13-23-11-10-18(19)21(27)25-22-24-20(14-31-22)15-6-3-2-4-7-15/h2-14,26H,1H3,(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
GRSZZAIIIRYLMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
466.07694742

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
466.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC=C1)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC=C1)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.07694742

> <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  22  8
10  23  8
11  14  8
11  15  8
12  13  8
12  18  8
13  19  8
14  16  8
15  20  8
16  21  8
19  25  8
2  23  8
2  26  8
20  21  8
22  26  8
24  27  8
24  28  8
27  29  8
28  30  8
29  31  8
30  31  8
9  18  8
9  25  8

$$$$