1043
  Mrv0541 02231215122D          

 13 15  0  0  1  0            999 V2000
    2.5024   -1.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025   -0.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843    0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    1.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873    0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01043

> <DATABASE_NAME>
drugbank

> <SMILES>
CC12CC3CC(C)(C1)CC(N)(C3)C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3

> <INCHI_KEY>
BUGYDGFZZOZRHP-UHFFFAOYSA-N

> <FORMULA>
C12H21N

> <MOLECULAR_WEIGHT>
179.3018

> <EXACT_MASS>
179.167399677

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997987014424147

> <JCHEM_AVERAGE_POLARIZABILITY>
21.82219396487168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dimethyladamantan-1-amine

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.066041788333333

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.696071905405688

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
54.4858

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01043

> <SECONDARY_ACCESSION_NUMBERS>
APRD00221

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Memantine

> <SYNONYMS>
1-Amino-3,5-dimethyladamantane; 1,3-Dimethyl-5-adamantanamine; 3,5-Dimethyl-1-adamantanamine; 3,5-Dimethyl-1-aminoadamantane; 3,5-Dimethyltricyclo(3.3.1.1(3,7))decan-1-amine; Memantina; Memantine; Memantinum

> <PRODUCTS>
Act Memantine; Apo-memantine; Axura; Ebixa; Generic Drug; Jamp-memantine; Marixino; Memantine; Memantine Accord; Memantine HCL; Memantine Hydrochloride; Memantine Hydrochloride Tablets; Memantine Lek; Memantine Merz; Memantine Mylan; Memantine Ratiopharm; Memantine and Donepezil Hydrochlorides Extended-release; Memantine hydrochloride; Mematine Hydrochloride; Mint-memantine; Mylan-memantine; Namenda; Namenda XR; Namzaric; Nemdatine; Novo-memantine; PMS-memantine; Ran-memantine; Ratio-memantine; Riva-memantine; Sandoz Memantine; Sandoz Memantine Fct

> <INTERNATIONAL_BRANDS>
Abixa; Akatinol; Memox

> <SALTS>
Memantine hydrochloride

$$$$