Mrv1909 11061922392D          

 18 17  0  0  0  0            999 V2000
    0.5787   -0.9033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4366   -0.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220    1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -0.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787   -0.0783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2931    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -0.0783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8502   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -1.1591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -1.1591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    0.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936    0.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
 10  4  1  1  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01835

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@H](C[C@@H](F)CC\N=C(/C)N([H])[H])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-/m0/s1

> <INCHI_KEY>
LTCJJIZTKXNFGK-BQBZGAKWSA-N

> <FORMULA>
C8H16FN3O2

> <MOLECULAR_WEIGHT>
205.233

> <EXACT_MASS>
205.12265493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.47118051471714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-amino-6-[(E)-(1-aminoethylidene)amino]-4-fluorohexanoic acid

> <ALOGPS_LOGP>
-3.17

> <JCHEM_LOGP>
-3.177853011340149

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5425187055189555

> <JCHEM_PKA_STRONGEST_BASIC>
11.837233697064612

> <JCHEM_POLAR_SURFACE_AREA>
101.69999999999999

> <JCHEM_REFRACTIVITY>
49.32270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S)-2-{4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01835

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01816

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4R-Fluoro-N6-ethanimidoyl-L-lysine

$$$$