7014
  Mrv0541 02241213002D          

 17 20  0  0  1  0            999 V2000
    6.5638   -0.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -0.1278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    0.9662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6244    0.2012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4811    0.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2743   -0.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0029    1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3121   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833   -0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  6  2  1  6  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  6  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06727

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15-/m0/s1

> <INCHI_KEY>
InChIKey=SLRCCWJSBJZJBV-AJNGGQMLSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.40193474616442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
234.209598842

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H26N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.027827476999999

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
234.3803

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.46023077227616

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
71.82300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06727

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sparteine

> <SYNONYMS>
lupinidine

$$$$