1106
  Mrv0541 02231215152D          

 31 34  0  0  1  0            999 V2000
    1.6500   -4.4280    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    4.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    2.5550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5856    2.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5856    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856   -1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    3.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    3.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    3.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394    3.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208    4.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    4.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 21  3  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  6  0  0  0
  8  9  1  0  0  0  0
  8 18  1  1  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022235

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H]1CN(CC[C@]1(C(O)=O)C1=CC=CC=C1)C1CCC(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-YHYDXASRSA-N

> <FORMULA>
C26H29FN2O2

> <MOLECULAR_WEIGHT>
420.5191

> <EXACT_MASS>
420.221306387

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.72294695062705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
2.499403490942876

> <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>
64.33

> <JCHEM_REFRACTIVITY>
118.48340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
livostin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Levocabastine

> <CAS>
79516-68-0

$$$$