Mrv0541 02231219242D          

 20 19  0  0  0  0            999 V2000
   20.3508  -15.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0680  -13.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4956  -15.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9233  -14.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0655  -14.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3536  -15.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2101  -14.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2087  -15.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6391  -14.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7798  -15.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6378  -15.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7812  -14.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4944  -14.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9246  -15.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3522  -14.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0666  -15.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6364  -14.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7825  -15.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3508  -15.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0680  -14.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022884

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)NCCCNCCCCNCCCNC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)

> <INCHI_KEY>
NPDTUDWGJMBVEP-UHFFFAOYSA-N

> <FORMULA>
C14H30N4O2

> <MOLECULAR_WEIGHT>
286.4136

> <EXACT_MASS>
286.236876224

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39374520029105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-1.8163144100000002

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.596204131932776

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.994141360609714

> <JCHEM_PKA_STRONGEST_BASIC>
10.782353310644947

> <JCHEM_POLAR_SURFACE_AREA>
82.26

> <JCHEM_REFRACTIVITY>
81.44580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(1),N(12)-diacetylspermine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022884

> <GENERIC_NAME>
N1,N12-Diacetylspermine

$$$$