915
  Mrv1652305271900022D          

 11 13  0  0  0  0            999 V2000
    3.1364    1.3022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503    0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5461   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196   -1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7077   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  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
M  END
> <DATABASE_ID>
T3D2560

> <DATABASE_NAME>
t3db

> <SMILES>
NC12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2

> <INCHI_KEY>
DKNWSYNQZKUICI-UHFFFAOYSA-N

> <FORMULA>
C10H17N

> <MOLECULAR_WEIGHT>
151.2487

> <EXACT_MASS>
151.136099549

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
17.917499071178128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
adamantan-1-amine

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.4659475483333333

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.711877522320835

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
45.535599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amantadine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2560

> <NAME>
Amantadine

> <CAS>
768-94-5

> <SYNONYMS>
1-adamantanamine; 1-adamantylamine; 1-Aminoadamantane; Adamantamine; Adamantanamine; Adamantylamine; Amantadina; Amantadine Base; Amantadine HCL; Amantadine Hydrochloride; Amantadinum; Amantidine; Aminoadamantane; Endantadine; PK-Merz; Symadine; Symmetrel; Tricyclo[3.3.1.1(3,7)]decan-1-amine; Tricyclo[3.3.1.1(3,7)]decan-1-ylamine; Tricyclo[3.3.1.1(3,7)]decane-1-amine; Viregyt; Virosol

> <TYPES>
Organic Compound; Amine; Drug; Analgesic, Non-Narcotic; Antiparkinson Agent; Antiviral Agent; Dopamine Agent; Metabolite; Synthetic Compound

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