PIC
  Mrv0541 02241214042D          

 20 21  0  0  0  0            999 V2000
   -1.5936   -0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    1.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    0.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    0.0109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -1.4180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -1.1161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -0.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -1.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08397

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(F)(F)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)

> <INCHI_KEY>
NKGNOWNPXBURRW-UHFFFAOYSA-N

> <FORMULA>
C12H9F2O5P

> <MOLECULAR_WEIGHT>
302.1674

> <EXACT_MASS>
302.01556632

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5949783778360374

> <JCHEM_AVERAGE_POLARIZABILITY>
24.777370330240572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[difluoro(phosphono)methyl]naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.8732167846666663

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.989101625809196

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4909563707160352

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
66.4863

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08397

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC ACID

$$$$