92420
  -OEChem-05181306122D

 47 48  0     0  0  0  0  0  0999 V2000
    4.5981   -1.9400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -2.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -1.4031    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  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  6 22  2  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  9 22  1  0  0  0  0
  9 31  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 38  1  0  0  0  0
 11 23  2  0  0  0  0
 11 26  1  0  0  0  0
 12 23  1  0  0  0  0
 12 25  2  0  0  0  0
 13 25  1  0  0  0  0
 13 26  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92420

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgQQQAAACASg0AIzF4bIFAKoACBCNHBCCBkgIIAJiBoGCIiNLiKEMRqCOCCswREKqAeAQAAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonyl-urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea

> <PUBCHEM_IUPAC_NAME>
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonylurea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonyl-urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4,6-dimethoxy-s-triazin-2-yl)-3-[2-(2-methoxyethoxy)phenyl]sulfonyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19N5O7S/c1-24-8-9-27-10-6-4-5-7-11(10)28(22,23)20-13(21)16-12-17-14(25-2)19-15(18-12)26-3/h4-7H,8-9H2,1-3H3,(H2,16,17,18,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WMLPCIHUFDKWJU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
413.100519

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19N5O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.40566

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCOC1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OC)OC

> <PUBCHEM_CACTVS_TPSA>
159

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.100519

> <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>
7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  23  8
11  26  8
12  23  8
12  25  8
13  25  8
13  26  8
14  15  8
14  16  8
15  17  8
16  19  8
17  20  8
19  20  8

$$$$