BPM
  Mrv0541 02241213272D          

 23 24  0  0  0  0            999 V2000
   -0.8317    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   -1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -2.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -3.1671    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -3.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -3.8816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -2.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    2.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    0.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    1.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    2.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    3.0204    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    3.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    3.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2012    3.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07480

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OC1=CC=C(CC2=CC=C(OP(O)(O)=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)

> <INCHI_KEY>
LGSCVLKUKMBYNC-UHFFFAOYSA-N

> <FORMULA>
C13H14O8P2

> <MOLECULAR_WEIGHT>
360.193

> <EXACT_MASS>
360.016390448

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.519023787669273

> <JCHEM_AVERAGE_POLARIZABILITY>
30.5650571813583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-{[4-(phosphonooxy)phenyl]methyl}phenoxy)phosphonic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
2.1501789083333334

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.09309338908349

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4910427640298143

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
81.5028

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07480

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN

$$$$