Mrv2104 10212319412D          

 17 17  0  0  0  0            999 V2000
   -5.3046    1.1180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8197    0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    1.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    0.8549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9720    0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    0.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947    1.6797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    2.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641    2.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510    1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8198    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 10 12  1  0  0  0  0
  7  8  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
 10 11  2  0  0  0  0
  1  2  1  0  0  0  0
 17  1  1  0  0  0  0
  3  4  1  0  0  0  0
 17  4  2  0  0  0  0
  6  9  1  6  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002326

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCC(=O)N[C@H](CO)CC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1/C12H21N3O2/c1-2-3-4-5-12(17)15-11(8-16)6-10-7-13-9-14-10/h7,9,11,16H,2-6,8H2,1H3,(H,13,14)(H,15,17)/t11-/s2

> <INCHI_KEY>
LIBFXSSDLJLEFT-LDGXTIHJNA-N

> <FORMULA>
C12H21N3O2

> <MOLECULAR_WEIGHT>
239.319

> <EXACT_MASS>
239.163376928

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.258572010235524

> <JCHEM_AVERAGE_POLARIZABILITY>
26.967636053097827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-yl]hexanamide

> <JCHEM_LOGP>
0.5217823586666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.024093781757966

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.091401929091672

> <JCHEM_PKA_STRONGEST_BASIC>
6.54251426322447

> <JCHEM_POLAR_SURFACE_AREA>
78.00999999999999

> <JCHEM_REFRACTIVITY>
65.4996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-hydroxy-3-(1H-imidazol-4-yl)propan-2-yl]hexanamide

> <JCHEM_VEBER_RULE>
0

$$$$