Mrv1572009161514202D          

 12 11  0  0  0  0            999 V2000
    1.0547   -0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981   -0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6270   -0.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -0.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    0.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    0.1601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1981    0.8746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.2367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06243

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCC(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)

> <INCHI_KEY>
VLCYCQAOQCDTCN-UHFFFAOYSA-N

> <FORMULA>
C6H12F2N2O2

> <MOLECULAR_WEIGHT>
182.171

> <EXACT_MASS>
182.08668396

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.798819149867942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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_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>
vaniqa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06243

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Eflornithine

> <SYNONYMS>
(RS)-2,5-diamino-2-(difluoromethyl)pentanoic acid; 2-(difluoromethyl)ornithine; alpha-difluoromethylornithine; DFMO; Eflornithine; α-difluoromethylornithine

> <PRODUCTS>
Florexa; Iwilfin; Vaniqa

> <SALTS>
Eflornithine hydrochloride

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