5376308
  -OEChem-09302011163D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.7934    0.6293   -0.1077 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.9296   -0.0311 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    1.9394   -0.7114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -0.3921   -0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    1.3624    1.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2728   -1.6285   -0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -1.3405   -0.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    0.8052    1.5400 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -0.5434    0.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -0.0519   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -0.5752    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -3.0240    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.6935    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    1.1962   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -3.3129    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -3.2127   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -3.6677   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    1.5240    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304   -0.0579    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937    0.6826   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    2.2662   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    1.0295   -1.4605 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  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00703

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FLOSMHQXBMRNHR-QPJJXVBHSA-N/SDF?record_type=3d

> <SMILES>
CN1N=C(S\C1=N\C(C)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+

> <INCHI_KEY>
FLOSMHQXBMRNHR-QPJJXVBHSA-N

> <FORMULA>
C5H8N4O3S2

> <MOLECULAR_WEIGHT>
236.26

> <EXACT_MASS>
236.003782482

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.382260723858921

> <JCHEM_AVERAGE_POLARIZABILITY>
21.110620060284255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2E)-3-methyl-5-sulfamoyl-2,3-dihydro-1,3,4-thiadiazol-2-ylidene]acetamide

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.593433132

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.50416899561794

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2084455369962255

> <JCHEM_PKA_STRONGEST_BASIC>
-6.08546436386646

> <JCHEM_POLAR_SURFACE_AREA>
105.19

> <JCHEM_REFRACTIVITY>
51.2971

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

> <JCHEM_VEBER_RULE>
0

$$$$