Mrv1652306101918452D          

 13 12  0  0  0  0            999 V2000
   22.9157   -3.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2028   -4.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6302   -4.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0607   -4.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9172   -4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3461   -4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4882   -4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3447   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6317   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7738   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0592   -4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2013   -4.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9157   -4.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022894

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)NCCCCNCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)

> <INCHI_KEY>
FONIWJIDLJEJTL-UHFFFAOYSA-N

> <FORMULA>
C9H21N3O

> <MOLECULAR_WEIGHT>
187.2825

> <EXACT_MASS>
187.168462309

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.09896246920252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[(3-aminopropyl)amino]butyl}acetamide

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-1.3307173369999998

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.529833529953663

> <JCHEM_PKA_STRONGEST_BASIC>
10.289241777792396

> <JCHEM_POLAR_SURFACE_AREA>
67.15

> <JCHEM_REFRACTIVITY>
54.412200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N8-acetylspermidine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022894

> <GENERIC_NAME>
N8-Acetylspermidine

$$$$