54007638
  -OEChem-04162403002D

 50 51  0     1  0  0  0  0  0999 V2000
    6.3301   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942    0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  1  0  0  0  0
  8 39  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 19  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 19 20  2  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54007638

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
608

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHgQQQAAADgDF0ga/lZZIFAqoADF3dHDK2DlxIrAJ2Dk+bJiMLfLk+dmEJChrkA7I6CYQAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,3-dimethyl-N-(2-pyridylsulfonyl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4,6-dimethoxy-2-pyrimidinyl)thio]-3,3-dimethyl-N-(2-pyridinylsulfonyl)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,3-dimethyl-<I>N</I>-pyridin-2-ylsulfonylbutanamide

> <PUBCHEM_IUPAC_NAME>
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,3-dimethyl-N-pyridin-2-ylsulfonylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,3-dimethyl-N-pyridin-2-ylsulfonyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4,6-dimethoxypyrimidin-2-yl)thio]-3,3-dimethyl-N-(2-pyridylsulfonyl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N4O5S2/c1-17(2,3)14(27-16-19-11(25-4)10-12(20-16)26-5)15(22)21-28(23,24)13-8-6-7-9-18-13/h6-10,14H,1-5H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
KQAHCVXMCPRJRF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
426.10316216

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N4O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(C(=O)NS(=O)(=O)C1=CC=CC=N1)SC2=NC(=CC(=N2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(C(=O)NS(=O)(=O)C1=CC=CC=N1)SC2=NC(=CC(=N2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.10316216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  18  8
10  22  8
11  19  8
11  25  8
13  17  3
19  20  8
20  24  8
21  23  8
22  23  8
24  26  8
25  26  8
9  18  8
9  21  8

$$$$