HF1
  Mrv0541 02241213432D          

 17 17  0  0  0  0            999 V2000
    2.9508   -0.0571    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633   -0.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -1.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    2.0054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -0.4696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07894

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(F)C=C1SCC\C=C\P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FO4PS/c11-8-3-4-9(12)10(7-8)17-6-2-1-5-16(13,14)15/h1,3-5,7,12H,2,6H2,(H2,13,14,15)/b5-1+

> <INCHI_KEY>
UXOYJQMPYTYCMG-ORCRQEGFSA-N

> <FORMULA>
C10H12FO4PS

> <MOLECULAR_WEIGHT>
278.237

> <EXACT_MASS>
278.017794279

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0643448780634646

> <JCHEM_AVERAGE_POLARIZABILITY>
25.290836808165743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1E)-4-[(5-fluoro-2-hydroxyphenyl)sulfanyl]but-1-en-1-yl]phosphonic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.6329086243333337

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.469076130144863

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.622546458472578

> <JCHEM_PKA_STRONGEST_BASIC>
-6.101575445120149

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
66.34030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07894

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID

$$$$