Mrv2104 10212319432D          

 19 19  0  0  0  0            999 V2000
   -4.7674    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2522   -0.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7673   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828   -0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827    0.2483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -0.5765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5538    0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -0.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -0.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394    1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038    0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    0.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    0.2484    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
  7  9  1  0  0  0  0
 11 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002328

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C14H25N3O2/c1-2-3-4-5-6-7-14(19)17-13(10-18)8-12-9-15-11-16-12/h9,11,13,18H,2-8,10H2,1H3,(H,15,16)(H,17,19)/t13-/s2

> <INCHI_KEY>
YVFAECCVQVLUSI-UGPWUYPHNA-N

> <FORMULA>
C14H25N3O2

> <MOLECULAR_WEIGHT>
267.373

> <EXACT_MASS>
267.194677057

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.25857201115564216

> <JCHEM_AVERAGE_POLARIZABILITY>
30.694845414958166

> <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]octanamide

> <JCHEM_LOGP>
1.4109196886666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.035325034154038

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.091713689817887

> <JCHEM_PKA_STRONGEST_BASIC>
6.542514263562201

> <JCHEM_POLAR_SURFACE_AREA>
78.00999999999999

> <JCHEM_REFRACTIVITY>
74.7016

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$