Mrv1652311161616232D          

  9  9  0  0  0  0            999 V2000
   -0.9196   -0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362    0.2816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2471   -0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3362   -0.8851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3362   -1.7102    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    0.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988    1.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    0.9635    0.0000 O   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
  1  4  1  0  0  0  0
  4  5  1  1  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  ISO  1   5  18
M  END
> <DATABASE_ID>
DB13146

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@]1(C[C@H]([18F])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-/i6-1

> <INCHI_KEY>
NTEDWGYJNHZKQW-DGMDOPGDSA-N

> <FORMULA>
C5H8FNO2

> <MOLECULAR_WEIGHT>
132.125

> <EXACT_MASS>
132.056441169

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.648107696938325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,3r)-1-amino-3-(¹⁸F)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>
63.32000000000001

> <JCHEM_REFRACTIVITY>
27.7456

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,3r)-1-amino-3-(¹⁸F)fluorocyclobutane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13146

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluciclovine (18F)

> <SYNONYMS>
(18F)FACBC; (1R,3R)-1-amino-3(18F)fluorocyclobutane-1-carboxylic acid; Anti-1-amino-3-(18F)fluorocyclobutane-1-carboxylic acid; FACBC F-18; Fluciclovine (18F); Fluciclovine F 18; Fluciclovine F-18

> <PRODUCTS>
Axumin

$$$$