Mrv1902 04031915552D          

 19 22  0  0  0  0            999 V2000
   -1.2200    0.0098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.8116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0049    0.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8068   -0.7035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8166    0.7133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4132    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214   -1.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    1.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  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  6  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  1  0  0  0
  6 11  1  0  0  0  0
  6 19  1  1  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>
DB14755

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2CCCC[C@@]12[H]

> <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>
SLRCCWJSBJZJBV-AJNGGQMLSA-N

> <FORMULA>
C15H26N2

> <MOLECULAR_WEIGHT>
234.3803

> <EXACT_MASS>
234.209598842

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
28.39438394814009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.16023077227616

> <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>
sulfatide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14755

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
beta-Isosparteine

> <SYNONYMS>
(-)-beta-Isosparteine; (+)-beta-isosparteine; (+)-β-isosparteine; Nonalupine

$$$$