Mrv1652312081619462D          

 14 11  0  0  0  0            999 V2000
   -1.0724    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026   -0.9367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651   -1.6511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941   -0.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -0.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    1.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9512    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3011    0.0000 Cl  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
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001150

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.NCCCC(N)(C(F)F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12F2N2O2.ClH.H2O/c7-4(8)6(10,5(11)12)2-1-3-9;;/h4H,1-3,9-10H2,(H,11,12);1H;1H2

> <INCHI_KEY>
FJPAMFNRCFEGSD-UHFFFAOYSA-N

> <FORMULA>
C6H15ClF2N2O3

> <MOLECULAR_WEIGHT>
236.64

> <EXACT_MASS>
236.0739264

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
15.768158119273062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
89.33999999999999

> <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 hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001150

> <NAME>
Eflornithine hydrochloride

> <DRUG_DRUGBANK_ID>
DB06243

> <DRUG_NAME>
Eflornithine

> <CAS_NUMBER>
96020-91-6

> <UNII>
4NH22NDW9H

$$$$