Mrv0541 02241208562D          

 17 16  0  0  0  0            999 V2000
   -3.2157    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000723

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(=O)N(CCCN)CCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16(12-7-10-15)11-6-5-9-14/h2-12,14-15H2,1H3

> <INCHI_KEY>
RIYFDCXURUKYPE-UHFFFAOYSA-N

> <FORMULA>
C13H29N3O

> <MOLECULAR_WEIGHT>
243.3889

> <EXACT_MASS>
243.231062565

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.603360061436085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-aminobutyl)-N-(3-aminopropyl)hexanamide

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.49462017699999905

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.142046033556376

> <JCHEM_POLAR_SURFACE_AREA>
72.35

> <JCHEM_REFRACTIVITY>
72.96419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-aminobutyl)-N-(3-aminopropyl)hexanamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000723

> <GENERIC_NAME>
N5-Hexanoylspermidine

$$$$