Mrv1652303102016492D          

 14 13  0  0  0  0            999 V2000
    8.5448   -6.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3698   -6.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823   -5.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6073   -5.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198   -4.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8448   -4.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2573   -4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0823   -4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4948   -3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3197   -3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7322   -2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572   -2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9697   -2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7947   -2.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096020

> <DATABASE_NAME>
bmdb

> <SMILES>
O=CCCNCCCCNCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O2/c13-9-3-7-11-5-1-2-6-12-8-4-10-14/h9-12H,1-8H2

> <INCHI_KEY>
WPBJCXUUUSDQJO-UHFFFAOYSA-N

> <FORMULA>
C10H20N2O2

> <MOLECULAR_WEIGHT>
200.278

> <EXACT_MASS>
200.152477894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.528377742667345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4-[(3-oxopropyl)amino]butyl}amino)propanal

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.8671998919999999

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.68043413669026

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.07837445515059

> <JCHEM_PKA_STRONGEST_BASIC>
10.232686435604318

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
56.645

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4-[(3-oxopropyl)amino]butyl}amino)propanal

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096020

> <GENERIC_NAME>
Spermine dialdehyde

$$$$