57173502
  -OEChem-04252402122D

 45 46  0     0  0  0  0  0  0999 V2000
   11.5263   -0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263   -1.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0263    0.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282   -1.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282   -0.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -1.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -1.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4769    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 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  7 20  2  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
 10 20  1  0  0  0  0
 10 33  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  2  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 38  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 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
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57173502

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHgQQQAAACADF0ga/lZbIFAqoADBndHDCiCkxKrAJ2Dw+bJiMLeLk+dmEJChrgQ7o6CYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3-pyridylsulfonyl)ethylsulfonyl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4,6-dimethoxy-2-pyrimidinyl)-3-[2-(3-pyridinylsulfonyl)ethylsulfonyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-pyridin-3-ylsulfonylethylsulfonyl)urea

> <PUBCHEM_IUPAC_NAME>
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-pyridin-3-ylsulfonylethylsulfonyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-pyridin-3-ylsulfonylethylsulfonyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4,6-dimethoxypyrimidin-2-yl)-3-[2-(3-pyridylsulfonyl)ethylsulfonyl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17N5O7S2/c1-25-11-8-12(26-2)17-13(16-11)18-14(20)19-28(23,24)7-6-27(21,22)10-4-3-5-15-9-10/h3-5,8-9H,6-7H2,1-2H3,(H2,16,17,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XQRXIAYZCVISQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
431.05694025

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17N5O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
431.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CCS(=O)(=O)C2=CN=CC=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CCS(=O)(=O)C2=CN=CC=C2)OC

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.05694025

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
11  19  8
11  22  8
13  23  8
13  24  8
14  23  8
14  25  8
17  18  8
17  19  8
18  21  8
21  22  8
24  26  8
25  26  8

$$$$