57484132
  -OEChem-05132415472D

 45 46  0     0  0  0  0  0  0999 V2000
    3.6276    1.4662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    0.2002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    0.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601    0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807   -0.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349   -1.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8161   -2.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4176    0.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626   -0.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444    1.6399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893   -1.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900   -0.1471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -2.4453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6428    1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    3.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444    2.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4741   -2.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7749   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009   -3.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4025    0.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058    0.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    0.7100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    1.6602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4784    3.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8814    2.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7275   -1.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -2.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724   -2.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6933   -3.7504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4115   -3.2475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9086   -2.5293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2948   -0.3390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0130    0.1640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    0.8822    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 23  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 21  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 12 24  2  0  0  0  0
 13 21  2  0  0  0  0
 13 25  1  0  0  0  0
 14 23  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 37  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>
57484132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
737

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABgAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAB4AAAHgQQQAAACADF0ga/lZZIFAqoADBndHDK2DkxKrAJ2Dw+bJiMLeLk+dmEJChrgQ7o6CYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4,6-dimethoxypyrimidin-2-yl)-1-(3-ethylsulfonylpyridin-2-yl)sulfonylurea

> <PUBCHEM_IUPAC_NAME>
1-(4,6-dimethoxypyrimidin-2-yl)-1-(3-ethylsulfonylpyridin-2-yl)sulfonylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4,6-dimethoxypyrimidin-2-yl)-1-(3-ethylsulfonylpyridin-2-yl)sulfonyl-urea

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-16-12(9)28(23,24)19(13(15)20)14-17-10(25-2)8-11(18-14)26-3/h5-8H,4H2,1-3H3,(H2,15,20)

> <PUBCHEM_IUPAC_INCHIKEY>
MVYCPRGXXHWGPW-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>
CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)N(C2=NC(=CC(=N2)OC)OC)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)N(C2=NC(=CC(=N2)OC)OC)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
189

> <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  16  8
11  22  8
12  21  8
12  24  8
13  21  8
13  25  8
15  16  8
15  18  8
18  20  8
20  22  8
24  26  8
25  26  8

$$$$