Mrv0541 02231217142D          

 12 11  0  0  1  0            999 V2000
    0.7815   -2.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006   -2.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -2.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.7236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1262   -3.3848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808   -3.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -2.8913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840   -4.0364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -1.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -2.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03856

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC[C@@](N)(C(F)F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1

> <INCHI_KEY>
VLCYCQAOQCDTCN-ZCFIWIBFSA-N

> <FORMULA>
C6H12F2N2O2

> <MOLECULAR_WEIGHT>
182.1685

> <EXACT_MASS>
182.086684048

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6683953328727205

> <JCHEM_AVERAGE_POLARIZABILITY>
15.821010012647253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,5-diamino-2-(difluoromethyl)pentanoic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-2.908437200546133

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.190272271177595

> <JCHEM_PKA_STRONGEST_BASIC>
10.204405323783407

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
37.7336

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03856

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01229

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
L-Eflornithine

> <SYNONYMS>
(-)-2-difluoromethylornithine

$$$$