70789477
  -OEChem-05052414222D

 49 52  0     0  0  0  0  0  0999 V2000
   10.8964    0.6682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    0.1627    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8451    2.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3964    1.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3964   -0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983    0.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    0.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -1.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -2.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -1.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624    1.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8669    2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6759    0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451    1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1238    2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3396    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8048    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4934    0.4782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5386    3.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6630    3.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2748    0.7834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9562    1.3352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4044    2.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4333   -1.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6274   -2.6418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -1.9518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -3.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.7755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -2.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    0.6061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -2.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.8738    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 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  6 20  2  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 19  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
 27 45  1  0  0  0  0
 28 30  2  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 31  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70789477

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAAAB/AAAHgQQQAAADAzF3gS/1ZLIFEqsA7V3dHDC+Ll1OjkJ2D8+fNiMZvrk/ZuWOajs0RPI6eecgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(2,5-dimethyl-3-furyl)sulfonylamino]-N-(4-phenylthiazol-2-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(2,5-dimethyl-3-furanyl)sulfonylamino]-N-(4-phenyl-2-thiazolyl)-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(2,5-dimethylfuran-3-yl)sulfonylamino]-<I>N</I>-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
3-[(2,5-dimethylfuran-3-yl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(2,5-dimethylfuran-3-yl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(2,5-dimethyl-3-furyl)sulfonylamino]-N-(4-phenylthiazol-2-yl)isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N4O4S2/c1-13-10-19(14(2)29-13)31(27,28)25-17-11-22-9-8-16(17)20(26)24-21-23-18(12-30-21)15-6-4-3-5-7-15/h3-12,25H,1-2H3,(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
SSZZDDQENGUODL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
454.07694742

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(O1)C)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(O1)C)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
151

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.07694742

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  24  8
11  12  8
11  13  8
13  14  8
15  16  8
15  19  8
16  21  8
2  23  8
2  26  8
21  22  8
24  26  8
25  27  8
25  28  8
27  29  8
28  30  8
29  31  8
3  12  8
3  14  8
30  31  8
9  19  8
9  22  8

$$$$