FLE
  Mrv0541 02231216032D          

 17 17  0  0  0  0            999 V2000
    0.2206    0.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    0.1571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2083    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -0.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -1.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -1.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6496    0.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033    0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938    0.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02215

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)C1=CC=CO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1

> <INCHI_KEY>
LXBURZIESWDWIV-QMMMGPOBSA-N

> <FORMULA>
C11H15NO4

> <MOLECULAR_WEIGHT>
225.2411

> <EXACT_MASS>
225.100107973

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9992121641079805

> <JCHEM_AVERAGE_POLARIZABILITY>
23.156507938261072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(furan-2-yl)formamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.4086665269999998

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.208255668170775

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.896812209010068

> <JCHEM_PKA_STRONGEST_BASIC>
-2.909752055618493

> <JCHEM_POLAR_SURFACE_AREA>
79.54

> <JCHEM_REFRACTIVITY>
56.676100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02215

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01441

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Furoyl-Leucine

$$$$