EPL
  Mrv0541 02241213362D          

 17 17  0  0  0  0            999 V2000
   -0.7561    0.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -0.3341    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -1.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07721

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOP(=O)(OCC)OC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17O5P/c1-4-14-17(12,15-5-2)16-11-8-6-10(13-3)7-9-11/h6-9H,4-5H2,1-3H3

> <INCHI_KEY>
GDWXALVJBAAUJN-UHFFFAOYSA-N

> <FORMULA>
C11H17O5P

> <MOLECULAR_WEIGHT>
260.2234

> <EXACT_MASS>
260.081360166

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.511248282650223e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
25.625500218210732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl 4-methoxyphenyl phosphate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.3276814376666666

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820644671697405

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
63.83680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07721

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DIETHYL 4-METHOXYPHENYL PHOSPHATE

$$$$