Mrv1909 12102023192D          

 28 31  0  0  0  0            999 V2000
    0.4061   -0.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    0.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313    0.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -2.7949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -2.5420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6140   -1.7452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0063   -0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -3.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391    2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063    0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    3.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -3.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084    1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084    2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373    2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -3.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698   -1.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
 14  2  1  1  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  6 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DB16011

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCC[C@]([H])(CN(C)C1)C2OC(=O)C(O)(C1CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-11,16-17,19-20,25H,5-9,12-15H2,1H3/t16-,17+,20?,22-/m0/s1

> <INCHI_KEY>
ROZOEEGFKDFEFP-JLPZCGHASA-N

> <FORMULA>
C22H31NO3

> <MOLECULAR_WEIGHT>
357.494

> <EXACT_MASS>
357.230393862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9981326826444634

> <JCHEM_AVERAGE_POLARIZABILITY>
40.28252626451912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5S)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.6193947660903083

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.542027293286802

> <JCHEM_PKA_STRONGEST_BASIC>
9.734819997872897

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
101.66430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nifekalant

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16011

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Levophencynonate

> <SYNONYMS>
Levo-phencynonate

> <SALTS>
Levophencynonate hydrochloride

$$$$