Mrv2104 10212319392D          

 17 17  0  0  0  0            999 V2000
   -6.0192    0.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5040   -0.4518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0191   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343   -0.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -1.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -0.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    1.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321    0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002327

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H23N3O/c1-2-3-4-5-6-7-13(17)15-9-8-12-10-14-11-16-12/h10-11H,2-9H2,1H3,(H,14,16)(H,15,17)

> <INCHI_KEY>
XNRGJMFNTYWHNR-UHFFFAOYSA-N

> <FORMULA>
C13H23N3O

> <MOLECULAR_WEIGHT>
237.347

> <EXACT_MASS>
237.184112373

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.26189677911374865

> <JCHEM_AVERAGE_POLARIZABILITY>
28.806234306549754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.041254630666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.27809583776865

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.101399781181621

> <JCHEM_PKA_STRONGEST_BASIC>
6.5500147091912035

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
68.7391

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$