OX4
  Mrv0541 02241214012D          

 19 20  0  0  0  0            999 V2000
   -0.8227    5.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    4.2121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    1.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    0.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    0.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082   -1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08334

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(\C=N\OC(=O)C2CCCCC2)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C14H16FNO3/c15-12-8-10(6-7-13(12)17)9-16-19-14(18)11-4-2-1-3-5-11/h6-9,11,17H,1-5H2/b16-9+

> <INCHI_KEY>
NPVNUGQNVVMJJP-CXUHLZMHSA-N

> <FORMULA>
C14H16FNO3

> <MOLECULAR_WEIGHT>
265.2801

> <EXACT_MASS>
265.111421588

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.09755320754476453

> <JCHEM_AVERAGE_POLARIZABILITY>
26.83172563761287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-[(3-fluoro-4-hydroxyphenyl)methylidene]amino cyclohexanecarboxylate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.7907597416666667

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9661623263182895

> <JCHEM_PKA_STRONGEST_BASIC>
1.5653218722495925

> <JCHEM_POLAR_SURFACE_AREA>
58.89000000000001

> <JCHEM_REFRACTIVITY>
69.0147

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08334

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CYCLOHEXYLCARBONYL)OXIME

$$$$