EBP
  Mrv0541 02231215592D          

 16 16  0  0  0  0            999 V2000
    0.3294   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -1.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -3.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    2.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127    2.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.3776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    0.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    0.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02138

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOP(=O)(CC1=CC=C(C)C=C1)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H19O3P/c1-4-14-16(13,15-5-2)10-12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3

> <INCHI_KEY>
QKGBKPZAXXBLJE-UHFFFAOYSA-N

> <FORMULA>
C12H19O3P

> <MOLECULAR_WEIGHT>
242.2512

> <EXACT_MASS>
242.107180986

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.77983338604442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl [(4-methylphenyl)methyl]phosphonate

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.839499715333334

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.958704149947489

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
65.4174

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02138

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01324

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diethyl 4-Methylbenzylphosphonate

$$$$