1382
  Mrv0541 02231215242D          

 21 22  0  0  0  0            999 V2000
    3.7935    2.2688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9188    0.0000 C   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  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  2  0  0  0  0
  8 12  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01382

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOC1=CN=C(NS(=O)(=O)C2=CC=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)

> <INCHI_KEY>
QFWPJPIVLCBXFJ-UHFFFAOYSA-N

> <FORMULA>
C13H15N3O4S

> <MOLECULAR_WEIGHT>
309.341

> <EXACT_MASS>
309.078326673

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5468807956312094

> <JCHEM_AVERAGE_POLARIZABILITY>
31.336877117838043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.011539988

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.91831979612527

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3850580953945455

> <JCHEM_POLAR_SURFACE_AREA>
90.41000000000001

> <JCHEM_REFRACTIVITY>
77.00719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01382

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Glymidine

> <SYNONYMS>
Glidiazine; Glycodiazine; Glymidine; Glymidinum

> <INTERNATIONAL_BRANDS>
Glycanol; Glyconormal; Gondafon; Lycanol; Redul

$$$$