23176778
  -OEChem-04252412262D

 51 52  0     1  0  0  0  0  0999 V2000
    5.4641   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    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
   10.6603   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    0.7500    0.0000 C   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    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 23  1  0  0  0  0
  8 29  1  0  0  0  0
  9 17  1  0  0  0  0
  9 37  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  2  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 20  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  2  0  0  0  0
 21 25  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23176778

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHgQQQAAADETF0ga/lZZIFAqoADF3dHDK2DlxIrAJ2Dk+bJiMLfbk+dmEJChrsA7I6CYQAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N4O6S2/c1-17(2,27-5)14(28-16-19-11(25-3)10-12(20-16)26-4)15(22)21-29(23,24)13-8-6-7-9-18-13/h6-10,14H,1-5H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
AWXGNDIRCNELPR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
442.09807678

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N4O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5

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

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

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.09807678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  19  8
10  22  8
11  19  8
11  23  8
12  20  8
12  26  8
14  17  3
20  21  8
21  25  8
22  24  8
23  24  8
25  27  8
26  27  8

$$$$