Mrv1902 03081918182D          

 17 19  0  0  0  0            999 V2000
   -0.0796   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  4 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05047

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(N1CCOCC1)C1=CC2=NON=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N3O3/c15-11(14-3-5-16-6-4-14)8-1-2-9-10(7-8)13-17-12-9/h1-2,7H,3-6H2

> <INCHI_KEY>
KFRQROSRKSVROW-UHFFFAOYSA-N

> <FORMULA>
C11H11N3O3

> <MOLECULAR_WEIGHT>
233.227

> <EXACT_MASS>
233.080041226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.408505771815076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(morpholine-4-carbonyl)-2,1,3-benzoxadiazole

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.40276047699999973

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3241598837914301

> <JCHEM_POLAR_SURFACE_AREA>
68.46000000000001

> <JCHEM_REFRACTIVITY>
60.08110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(morpholine-4-carbonyl)-2,1,3-benzoxadiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05047

> <DRUG_GROUPS>
illicit; investigational

> <GENERIC_NAME>
CX-717

$$$$