Mrv1652301121721432D          

 18 19  0  0  0  0            999 V2000
    0.4583    3.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    2.1838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    0.5338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562   -1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -0.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257   -1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -1.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002129

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCN(CC1)C1=C2OC(=O)NC2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O2.ClH/c1-14-5-7-15(8-6-14)10-4-2-3-9-11(10)17-12(16)13-9;/h2-4H,5-8H2,1H3,(H,13,16);1H

> <INCHI_KEY>
NQRIKTDKFHAOKC-UHFFFAOYSA-N

> <FORMULA>
C12H16ClN3O2

> <MOLECULAR_WEIGHT>
269.73

> <EXACT_MASS>
269.0931045

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.932505102496922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(4-methylpiperazin-1-yl)-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.2867900563333334

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.46318374264954

> <JCHEM_PKA_STRONGEST_BASIC>
7.368341437226406

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
66.7429

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pardoprunox hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002129

> <NAME>
Pardoprunox Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12061

> <DRUG_NAME>
Pardoprunox

> <CAS_NUMBER>
269718-83-4

> <UNII>
U40903X6V8

$$$$