Mrv1909 01012015082D          

 22 23  0  0  0  0            999 V2000
    1.2134    0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837    0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837   -0.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    1.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254    0.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837    1.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813   -1.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4837   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    0.7452    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506    0.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4218    0.6935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5595   -0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789    1.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 11  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12518

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN1CCC[C@H]1CNC(=O)C1=C(O)C(Cl)=CC(Cl)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1

> <INCHI_KEY>
WAOQONBSWFLFPE-VIFPVBQESA-N

> <FORMULA>
C15H20Cl2N2O3

> <MOLECULAR_WEIGHT>
347.24

> <EXACT_MASS>
346.0850979

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.12077087181840518

> <JCHEM_AVERAGE_POLARIZABILITY>
35.020290160512076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dichloro-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-hydroxy-6-methoxybenzamide

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.0045440826416687

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.227506206144954

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.259372130425282

> <JCHEM_PKA_STRONGEST_BASIC>
8.470497538560007

> <JCHEM_POLAR_SURFACE_AREA>
61.800000000000004

> <JCHEM_REFRACTIVITY>
88.06569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12518

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Raclopride

> <SYNONYMS>
Racloprida; Raclopride; Raclopridum

$$$$