6433106
  -OEChem-10051720443D

 35 35  0     0  0  0  0  0  0999 V2000
    0.0038    1.7795    1.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -0.7473   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241   -0.7524   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    1.5178   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029   -1.4731   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647    0.7416   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    0.7366   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -0.9179    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4618   -1.4213   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -1.4310   -0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -0.9238    1.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    2.8913   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -2.4785    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -1.6403   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311    0.7857   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    1.2643   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661    1.2560   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    0.7801   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037   -0.4818    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -1.9790    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -0.4452    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -2.4844   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -0.9463   -0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -1.3513   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -2.4943   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -1.3605   -1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -0.9597   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229   -0.4489    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -1.9850    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -0.4906    1.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    2.7793   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    3.4806   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927    3.4771   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    2.3354    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    2.3320    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  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
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04926

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OGZQTTHDGQBLBT-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$