DII
  Mrv0541 02231215592D          

 11 10  0  0  0  0            999 V2000
    0.0700    0.1215    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444   -0.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733   -0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    0.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02127

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OP(C)(=O)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H17O3P/c1-6(2)9-11(5,8)10-7(3)4/h6-7H,1-5H3

> <INCHI_KEY>
InChIKey=WOAFDHWYKSOANX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.512440909858785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
180.091530922

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H17O3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(propan-2-yl) methylphosphonate

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.4083941233333332

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
180.1818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.9011352421306835

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
44.477399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisopropyl methylphosphonate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02127

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylphosphonic Acid Diisopropyl Ester

$$$$