64939
  -OEChem-12032010493D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.3806    1.8664   -0.1233 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -0.6393    2.1239 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    2.8375   -1.1599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    2.3244    1.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -0.7138   -1.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532    0.9321   -0.6358 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016    0.2962    1.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6882   -2.2303    0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6923   -1.0950    0.6808 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    0.6642   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8816   -0.0618    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4210    0.4290   -1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    0.2498    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6668   -1.2582   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -1.0229    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -0.5323   -1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -0.5155   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -1.5305   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    0.9297   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    0.1015    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506    0.9776   -2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0650   -1.5828    2.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0273   -0.7076   -2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601   -2.7567    0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507   -2.4005   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5924   -1.5809   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992   -2.5497   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531   -1.0827   -1.3570 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  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  2  0  0  0  0
 12 21  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15975

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=NSN=C1NS(=O)(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13)

> <INCHI_KEY>
IZOYMGQQVNAMHS-UHFFFAOYSA-N

> <FORMULA>
C9H10N4O3S2

> <MOLECULAR_WEIGHT>
286.32

> <EXACT_MASS>
286.019432546

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9686434549128315

> <JCHEM_AVERAGE_POLARIZABILITY>
26.359044264787684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(4-methoxy-1,2,5-thiadiazol-3-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.0456805780000002

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.510200952247038

> <JCHEM_PKA_STRONGEST_BASIC>
1.8955535538903032

> <JCHEM_POLAR_SURFACE_AREA>
107.2

> <JCHEM_REFRACTIVITY>
69.45700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxedrine tartrate

> <JCHEM_VEBER_RULE>
0

$$$$