Mrv0541 02231218012D          

 12 12  0  0  0  0            999 V2000
    3.6020    1.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041   -0.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -1.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04926

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CC(C)(C)CC(C)(N)C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N/c1-9(2)6-10(3,4)8-11(5,12)7-9/h6-8,12H2,1-5H3

> <INCHI_KEY>
OGZQTTHDGQBLBT-UHFFFAOYSA-N

> <FORMULA>
C11H23N

> <MOLECULAR_WEIGHT>
169.307

> <EXACT_MASS>
169.183049741

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997836012876312

> <JCHEM_AVERAGE_POLARIZABILITY>
21.661661100384336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
2.628520767333332

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.664651336791236

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
53.618599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04926

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Neramexane

> <SYNONYMS>
Neramexane

$$$$