Mrv0541 08221314232D          

 13 13  0  0  0  0            999 V2000
   -0.2091   -1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5034    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    0.7520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4268    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  4  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000652

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNC1(C)C2CCC(C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N.ClH/c1-10(2)8-5-6-9(7-8)11(10,3)12-4;/h8-9,12H,5-7H2,1-4H3;1H

> <INCHI_KEY>
PKVZBNCYEICAQP-UHFFFAOYSA-N

> <FORMULA>
C11H22ClN

> <MOLECULAR_WEIGHT>
203.752

> <EXACT_MASS>
203.144077416

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9998669678565391

> <JCHEM_AVERAGE_POLARIZABILITY>
20.74044198269728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine hydrochloride

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.3736397596666663

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.875985632386264

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
51.832499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000652

> <NAME>
Mecamylamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00657

> <DRUG_NAME>
Mecamylamine

> <CAS_NUMBER>
826-39-1

> <UNII>
4956DJR58O

$$$$