Mrv2104 10212319372D          

 15 15  0  0  0  0            999 V2000
   -3.4524    2.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373    1.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678    2.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    1.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    2.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    3.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    1.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    2.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    1.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    2.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1654    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  0  0  0  0
  4  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002325

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCC(=O)NCCC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O/c1-2-3-4-5-11(15)13-7-6-10-8-12-9-14-10/h8-9H,2-7H2,1H3,(H,12,14)(H,13,15)

> <INCHI_KEY>
POWCEFXIBWGZIW-UHFFFAOYSA-N

> <FORMULA>
C11H19N3O

> <MOLECULAR_WEIGHT>
209.293

> <EXACT_MASS>
209.152812244

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0508593322082744

> <JCHEM_AVERAGE_POLARIZABILITY>
24.500258206933566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(1H-imidazol-4-yl)ethyl]hexanamide

> <JCHEM_LOGP>
1.152117300666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.203196831553765

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.101243954578665

> <JCHEM_PKA_STRONGEST_BASIC>
6.55001470897996

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
59.537099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(1H-imidazol-4-yl)ethyl]hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$