Mrv0541 08261312262D          

 14 15  0  0  0  0            999 V2000
    1.4724   -0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    0.3949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0771    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 12  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 12  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 10  4  1  0  0  0  0
  9  3  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000833

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(N)C12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H

> <INCHI_KEY>
OZBDFBJXRJWNAV-UHFFFAOYSA-N

> <FORMULA>
C12H22ClN

> <MOLECULAR_WEIGHT>
215.763

> <EXACT_MASS>
215.144077416

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9992798194404989

> <JCHEM_AVERAGE_POLARIZABILITY>
21.793235028783045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(adamantan-1-yl)ethan-1-amine hydrochloride

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.2170057613333336

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.142245722995845

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
54.522099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000833

> <NAME>
Rimantadine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00478

> <DRUG_NAME>
Rimantadine

> <CAS_NUMBER>
1501-84-4

> <UNII>
JEI07OOS8Y

$$$$