Mrv1909 12231917122D          

 22 22  0  0  0  0            999 V2000
   -3.9934   -0.1464    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089   -0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696    0.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3033   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5108   -1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975   -0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    0.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245   -0.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161    0.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783   -1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254    0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -0.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -0.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2598    1.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 11 12  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002875

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCN(CC)CCOC(=O)C1(CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO2.ClH/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16;/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3;1H

> <INCHI_KEY>
MUPNXGNOIBYHSG-UHFFFAOYSA-N

> <FORMULA>
C18H28ClNO2

> <MOLECULAR_WEIGHT>
325.88

> <EXACT_MASS>
325.1808568

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892045124899405

> <JCHEM_AVERAGE_POLARIZABILITY>
34.19527788442783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate hydrochloride

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
4.013560600666666

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962043829548204

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
86.12630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002875

> <NAME>
Caramiphen hydrochloride

> <DRUG_DRUGBANK_ID>
DB11504

> <DRUG_NAME>
Caramiphen

> <CAS_NUMBER>
125-85-9

> <UNII>
4858SN190E

$$$$