Mrv0541 02231219022D          

 13 12  0  0  0  0            999 V2000
    0.0569   -0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    0.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    0.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455    0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -0.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5592   -0.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022530

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)NCCCNCCCCN

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

> <INCHI_KEY>
MQTAVJHICJWXBR-UHFFFAOYSA-N

> <FORMULA>
C9H21N3O

> <MOLECULAR_WEIGHT>
187.2825

> <EXACT_MASS>
187.168462309

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.110031458857055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(4-aminobutyl)amino]propyl}acetamide

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-1.3307173369999998

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.528018704992306

> <JCHEM_PKA_STRONGEST_BASIC>
10.665494107139267

> <JCHEM_POLAR_SURFACE_AREA>
67.14999999999999

> <JCHEM_REFRACTIVITY>
54.412200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1-acetylspermidine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022530

> <GENERIC_NAME>
N1-Acetylspermidine

$$$$