9794014
  -OEChem-06232313143D

 21 21  0     1  0  0  0  0  0999 V2000
    3.3314    0.0038    0.0794 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2833    2.0689    0.3912 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1612    1.3764   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -0.5994    0.8707 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -2.2197    0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127   -0.0779   -0.5664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7064   -1.4006   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -1.2600   -0.4714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2648    0.9677   -0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.1975   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6299    0.1864    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    0.7569    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4619   -0.1036   -1.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -2.2592   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8288   -1.5429    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -1.4274   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    1.3893    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    1.7829   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -2.1976   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -3.1635    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    1.5438    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB17919

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CBSRETZPFOBWNG-UCORVYFPSA-N/SDF?record_type=3d

> <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

$$$$