Mrv1572004111621082D          

 31 34  0  0  0  0            999 V2000
    1.4289    2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7144    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3873    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448    3.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    3.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    3.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    4.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    3.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7144   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -3.1551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -2.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.6120    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -3.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498   -3.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 17  4  1  1  0  0  0
 17 18  1  0  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
 17 22  1  0  0  0  0
 20 23  1  1  0  0  0
 23 24  3  0  0  0  0
 20 25  1  6  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01106

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t19-,23-,25-,26-/m1/s1

> <INCHI_KEY>
ZCGOMHNNNFPNMX-KYTRFIICSA-N

> <FORMULA>
C26H29FN2O2

> <MOLECULAR_WEIGHT>
420.528

> <EXACT_MASS>
420.221306345

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01106

> <SECONDARY_ACCESSION_NUMBERS>
APRD01069

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Levocabastine

> <SYNONYMS>
Levocabastina; Levocabastine; Levocabastinum

> <PRODUCTS>
Livostin; Livostin Eye Drops; Livostin Sus Nas 0.5mg/ml

> <SALTS>
Levocabastine hydrochloride

$$$$