Mrv2304 06232317142D          

 12 12  0  0  1  0            999 V2000
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    1.6913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB17919

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@H]1C[C@H](CC1=C(F)F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9F2NO2/c8-6(9)4-1-3(7(11)12)2-5(4)10/h3,5H,1-2,10H2,(H,11,12)/t3-,5-/m0/s1

> <INCHI_KEY>
CBSRETZPFOBWNG-UCORVYFPSA-N

> <FORMULA>
C7H9F2NO2

> <MOLECULAR_WEIGHT>
177.151

> <EXACT_MASS>
177.06013486

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997372160160345

> <JCHEM_AVERAGE_POLARIZABILITY>
14.793423952765494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S)-3-amino-4-(difluoromethylidene)cyclopentane-1-carboxylic acid

> <JCHEM_LOGP>
-2.03790114277418

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.682536204555463

> <JCHEM_PKA_STRONGEST_BASIC>
9.144575508597056

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
47.8736

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cpp-115 free base

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17919

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CPP-115 free base

> <SYNONYMS>
(+)-(1s,4s)-4-amino-3-(difluoromethylene)-1-cyclopentanecarboxylic acid; (1s,3s)-3-amino-4-(difluoromethylene) cyclopentanecarboxylic acid; (1s,3s)-3-amino-4-difluoromethylenyl-1-cyclopentanoic acid

> <SALTS>
CPP-115

$$$$