478
  Mrv0541 02231214422D          

 13 15  0  0  1  0            999 V2000
    3.8090    1.3595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -0.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    0.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00478

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
UBCHPRBFMUDMNC-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>
0.9992798194404989

> <JCHEM_AVERAGE_POLARIZABILITY>
21.79478928875307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00478

> <SECONDARY_ACCESSION_NUMBERS>
APRD01219

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rimantadine

> <SYNONYMS>
alpha-Methyl-1-adamantanemethylamine; alpha-Methyladamantanemethylamine; Rimantadina; Rimantadine; Rimantadinum

> <PRODUCTS>
Flumadine; Rimantadine Hydrochloride; Rimantalist

> <SALTS>
Rimantadine hydrochloride

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