MUP
  Mrv0541 02241213572D          

 16 15  0  0  0  0            999 V2000
    2.5118    0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299   -0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411   -0.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -0.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.2028    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 16 14  1  6  0  0  0
 16 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08222

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCC[P@@](O)(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H27O3P/c1-3-4-5-6-7-8-9-10-11-12-16(13,14)15-2/h3-12H2,1-2H3,(H,13,14)

> <INCHI_KEY>
JBVUSHKPEBKWQP-UHFFFAOYSA-N

> <FORMULA>
C12H27O3P

> <MOLECULAR_WEIGHT>
250.3147

> <EXACT_MASS>
250.169781242

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999909560085182

> <JCHEM_AVERAGE_POLARIZABILITY>
29.39672796759953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methoxy(undecyl)phosphinic acid

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.5716906009999994

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9563640724003677

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
67.8647

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08222

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHOXYUNDECYLPHOSPHINIC ACID

$$$$