15227560
  -OEChem-10051719573D

 22 21  0     1  0  0  0  0  0999 V2000
   -3.8520    0.0064    0.4837 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    1.5518   -0.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -0.3119    0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -1.7658    0.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5619   -0.1997   -0.0390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1655    0.3253    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -0.3520   -0.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6358    0.5566    0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -0.0713   -1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    0.2605    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -1.2595    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    0.2261    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    1.4051    0.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -0.2722   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672    0.4817    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    1.6147    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -0.7211   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -0.3648   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888    0.9592   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454   -2.2165   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -2.2451   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    1.9635   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02542

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FHOARJRQRXAPOF-WHFBIAKZSA-N/SDF?record_type=3d

> <SMILES>
C[C@H](CF)C[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12FNO2/c1-4(3-7)2-5(8)6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)/t4-,5-/m0/s1

> <INCHI_KEY>
FHOARJRQRXAPOF-WHFBIAKZSA-N

> <FORMULA>
C6H12FNO2

> <MOLECULAR_WEIGHT>
149.1634

> <EXACT_MASS>
149.085206838

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003006128700628885

> <JCHEM_AVERAGE_POLARIZABILITY>
14.416600418552614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-amino-5-fluoro-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-2.0543140695515367

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.521230696066259

> <JCHEM_PKA_STRONGEST_BASIC>
9.515903621251839

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
34.33050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$