FEP
  Mrv0541 02231217312D          

 30 31  0  0  0  0            999 V2000
   -1.0706   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9307   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    0.7301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5160    2.1590    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429    1.8570    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574    2.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    1.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    2.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5182   -2.1574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432   -0.7285    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -1.8555    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597   -2.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -2.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -1.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04204

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)C(F)(F)C1=CC=C(CCCCC2=CC=C(C=C2)C(F)(F)P(O)(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20F4O6P2/c19-17(20,29(23,24)25)15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(12-8-14)18(21,22)30(26,27)28/h5-12H,1-4H2,(H2,23,24,25)(H2,26,27,28)

> <INCHI_KEY>
SRHSAABKYJDBDV-UHFFFAOYSA-N

> <FORMULA>
C18H20F4O6P2

> <MOLECULAR_WEIGHT>
470.2889

> <EXACT_MASS>
470.067124216

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.342774843691547

> <JCHEM_AVERAGE_POLARIZABILITY>
40.057234931795904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[4-(4-{4-[difluoro(phosphono)methyl]phenyl}butyl)phenyl]difluoromethyl}phosphonic acid

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.970145901333333

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.7921304132912755

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.19007062041611184

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
103.04200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04204

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01422

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(4-{4-[4-(Difluoro-Phosphono-Methyl)-Phenyl]-Butyl}-Phenyl)-Difluoro-Methyl]-Phosphonic Acid

$$$$