Mrv1909 12102023212D          

 29 31  0  0  0  0            999 V2000
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    1.1329    0.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031   -2.7814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -2.5284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6015   -1.7317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0061   -0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -1.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -3.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784   -2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954    2.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    2.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    3.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8230    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -3.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2959    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    2.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817   -3.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -1.2887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -0.7745    0.0000 Cl  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
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 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>
DBSALT003130

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO3.ClH/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;1H/t16-,17+,20?,22-;/m0./s1

> <INCHI_KEY>
AUKYHFFECJXLHI-FMTMECAPSA-N

> <FORMULA>
C22H32ClNO3

> <MOLECULAR_WEIGHT>
393.95

> <EXACT_MASS>
393.2070716

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <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 hydrochloride

> <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>
DBSALT003130

> <NAME>
Levophencynonate hydrochloride

> <DRUG_DRUGBANK_ID>
DB16011

> <DRUG_NAME>
Levophencynonate

> <CAS_NUMBER>
861655-73-4

> <UNII>
MOI46704GT

$$$$