Mrv1652304062013072D          

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096149

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N3O2/c1-10(15)13-8-4-3-6-12-7-5-9-14-11(2)16/h12H,3-9H2,1-2H3,(H,13,15)(H,14,16)

> <INCHI_KEY>
BKCVMAZDKFQPHB-UHFFFAOYSA-N

> <FORMULA>
C11H23N3O2

> <MOLECULAR_WEIGHT>
229.324

> <EXACT_MASS>
229.179026993

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.06320838640793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-1.511870733999999

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.49421686936282

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.053198781777432

> <JCHEM_PKA_STRONGEST_BASIC>
10.181314588456669

> <JCHEM_POLAR_SURFACE_AREA>
70.23

> <JCHEM_REFRACTIVITY>
63.856

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(4-acetamidobutyl)amino]propyl}acetamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096149

> <GENERIC_NAME>
N1,N8-Diacetylspermidine

$$$$