Mrv1652305271900242D          

  9  8  0  0  0  0            999 V2000
    5.7685  -11.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4830  -10.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975  -11.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119  -10.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6264  -11.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3409  -10.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0554  -11.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7699  -10.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4844  -11.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB028332

> <DATABASE_NAME>
foodb

> <SMILES>
NCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2

> <INCHI_KEY>
OTBHHUPVCYLGQO-UHFFFAOYSA-N

> <FORMULA>
C6H17N3

> <MOLECULAR_WEIGHT>
131.2193

> <EXACT_MASS>
131.142247559

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.711363715959948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(3-aminopropyl)amine

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.666926611

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.401722635685779

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
40.3238

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norspermidine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB028332

> <GENERIC_NAME>
Norspermidine

$$$$