Mrv0541 02231215452D          

 14 13  0  0  1  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01835

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=N)NCC[C@@H](F)C[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7+/m1/s1

> <INCHI_KEY>
InChIKey=LTCJJIZTKXNFGK-RQJHMYQMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.533269134533217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
205.122654976

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H16FN3O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-2-amino-6-ethanimidamido-4-fluorohexanoic acid

> <ALOGPS_LOGP>
-3.23

> <JCHEM_LOGP>
-3.073317494177167

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
205.2299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.542545845809422

> <JCHEM_PKA_STRONGEST_BASIC>
12.758990488617613

> <JCHEM_POLAR_SURFACE_AREA>
99.20000000000002

> <JCHEM_REFRACTIVITY>
59.615500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-2-amino-6-ethanimidamido-4-fluorohexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01835

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4r-Fluoro-N6-Ethanimidoyl-L-Lysine

$$$$