4032
  -OEChem-10051719203D

 33 34  0     1  0  0  0  0  0999 V2000
    1.7076    0.1042    0.8890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458    0.9604    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    0.2794   -0.1867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6893   -0.1376   -0.1710 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2381   -1.0976   -0.7556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0737   -0.7165   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -1.3788    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -2.0319    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7458    1.3195    1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672    2.2692   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045    1.0343   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -0.6046    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7054    0.2475   -0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -1.5965   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -1.5832   -1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    0.0052   -2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -2.0596    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -1.1597    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -2.1657    1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916   -3.0304   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    0.4886    2.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    2.1423    1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    1.6421    1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970    3.0284   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    2.1268   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    2.6895   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    1.9445   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    0.4255   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    1.3448   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -0.4092    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723   -1.5398   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -0.8898    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.0249   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  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 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  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  8  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
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  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>
DB00657

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC1(C)C2CCC(C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3

> <INCHI_KEY>
IMYZQPCYWPFTAG-UHFFFAOYSA-N

> <FORMULA>
C11H21N

> <MOLECULAR_WEIGHT>
167.2911

> <EXACT_MASS>
167.167399677

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9998669678565391

> <JCHEM_AVERAGE_POLARIZABILITY>
20.741172474953874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,2,3,3-tetramethylbicyclo[2.2.1]heptan-2-amine

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.3736397596666663

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.875985632386264

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
51.832499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$