Mrv1572004111621092D          

 32 34  0  0  0  0            999 V2000
   -2.6598    0.3642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    2.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7751    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    2.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4480    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5055    3.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    3.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    3.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012    4.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    3.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -0.0482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3462   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3462   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -1.6982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7751   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733   -2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860   -3.1551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226   -3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6099   -4.6120    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -3.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108   -3.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  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
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18  5  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  1  0  0  0
 24 25  3  0  0  0  0
 21 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001442

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)[C@H]1CC[C@](CC1)(C#N)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29FN2O2.ClH/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20;/h2-10,19,23H,11-17H2,1H3,(H,30,31);1H/t19-,23-,25-,26-;/m1./s1

> <INCHI_KEY>
OICFWWJHIMKBCD-VALQNVSPSA-N

> <FORMULA>
C26H30ClFN2O2

> <MOLECULAR_WEIGHT>
456.99

> <EXACT_MASS>
456.1979841

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.58351133797778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R)-3-methyl-4-phenyl-1-[(1s,4s)-4-cyano-4-(4-fluorophenyl)cyclohexyl]piperidine-4-carboxylic acid hydrochloride

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
2.4994275769920513

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7128965649869827

> <JCHEM_PKA_STRONGEST_BASIC>
10.322655960647666

> <JCHEM_POLAR_SURFACE_AREA>
64.33000000000001

> <JCHEM_REFRACTIVITY>
118.48339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levocabastine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001442

> <NAME>
Levocabastine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01106

> <DRUG_NAME>
Levocabastine

> <CAS_NUMBER>
79547-78-7

> <UNII>
124XMA6YEI

$$$$