51030996
  -OEChem-04262413432D

 45 47  0     0  0  0  0  0  0999 V2000
    5.4641    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -3.9631    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  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  6 23  2  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  8 26  1  0  0  0  0
  8 29  1  0  0  0  0
  9 23  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  2  0  0  0  0
 11 17  2  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 38  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  2  0  0  0  0
 14 24  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51030996

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgAAAAAAAAAAAAAAAAAAAAAAAsWIAAAAAAAAAB4AAAHgQUQAAADADl2ga/lZbYFAqoAjBndHDK2DkxIrAJ2DA+bJiMLeLk+dmEJChrgQ7o6CYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridinyl]sulfonyl]-3-(4,6-dimethoxy-2-pyrimidinyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)pyridin-2-yl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea

> <PUBCHEM_IUPAC_NAME>
1-[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)pyridin-2-yl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)pyridin-2-yl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[3-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-2-pyridyl]sulfonyl]-3-(4,6-dimethoxypyrimidin-2-yl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N6O6S2/c1-25-10-8-11(26-2)18-14(17-10)19-15(22)21-29(23,24)13-9(4-3-5-16-13)12-20-27-6-7-28-12/h3-5,8H,6-7H2,1-2H3,(H2,17,18,19,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
SYUYTXHEPXXVAH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
440.05727460

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N6O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C3=NOCCS3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C3=NOCCS3)OC

> <PUBCHEM_CACTVS_TPSA>
188

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.05727460

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  15  8
10  22  8
13  24  8
13  25  8
14  24  8
14  26  8
15  16  8
16  18  8
18  21  8
21  22  8
25  27  8
26  27  8

$$$$