Mrv1909 05201915032D          

  9  9  0  0  0  0            999 V2000
   -0.1709    1.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125   -0.9959    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    2.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    1.3657    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  6  0  0  0
  4  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15237

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@]1(C[C@H](F)C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8FNO2/c6-3-1-5(7,2-3)4(8)9/h3H,1-2,7H2,(H,8,9)/t3-,5-

> <INCHI_KEY>
NTEDWGYJNHZKQW-IWLYVCSRSA-N

> <FORMULA>
C5H8FNO2

> <MOLECULAR_WEIGHT>
133.122

> <EXACT_MASS>
133.053906665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.648786204421208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,3r)-1-amino-3-fluorocyclobutane-1-carboxylic acid

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-2.912872962164836

> <ALOGPS_LOGS>
0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.06624979638085

> <JCHEM_PKA_STRONGEST_BASIC>
9.41823243944503

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
27.7456

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15237

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fluciclovine

> <SYNONYMS>
Anti-1-amino-3-18F-fluorocyclobutane-1-carboxylic acid; Cyclobutanecarboxylic acid, 1-amino-3-fluoro-, trans-

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