Mrv2104 05032311482D          

 20 20  0  0  0  0            999 V2000
   -3.7500    0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -0.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210    0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    1.2938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854    0.1378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    0.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269    0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655    1.2766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6725    1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    0.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    1.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    2.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  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 11  1  0  0  0  0
  9 10  2  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002957

> <DATABASE_NAME>
phytohub

> <SMILES>
N[C@@H](CCCCNC(=O)OCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C14H20N2O4/c15-12(13(17)18)8-4-5-9-16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18)/t12-/s2

> <INCHI_KEY>
CKGCFBNYQJDIGS-STGVRZAANA-N

> <FORMULA>
C14H20N2O4

> <MOLECULAR_WEIGHT>
280.324

> <EXACT_MASS>
280.142307132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9897012945101875

> <JCHEM_AVERAGE_POLARIZABILITY>
30.35430028385654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoic acid

> <JCHEM_LOGP>
-0.8105308627367784

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.69257268551862

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9827215121062483

> <JCHEM_PKA_STRONGEST_BASIC>
9.526529107966343

> <JCHEM_POLAR_SURFACE_AREA>
101.64999999999999

> <JCHEM_REFRACTIVITY>
73.48949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-6-{[(benzyloxy)carbonyl]amino}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$