Mrv2104 06072104302D          

 21 24  0  0  1  0            999 V2000
    6.3404   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3404   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053    0.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1646   -0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    0.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281    0.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5031   -1.7928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9114   -0.3844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9197   -1.2094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9114   -1.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197   -0.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    0.9612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -2.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259   -0.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -0.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 15 13  1  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  6  0  0  0
 14 20  1  1  0  0  0
 15 21  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB001469

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3CCCC[C@]13[H])C2

> <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-ZQDZILKHSA-N

> <FORMULA>
C15H26N2

> <MOLECULAR_WEIGHT>
234.387

> <EXACT_MASS>
234.209598845

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6278174844331235

> <JCHEM_AVERAGE_POLARIZABILITY>
28.77818105315011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,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_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.16023077227616

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
71.823

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$