Mrv0541 02231217362D          

 12 11  0  0  1  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.9829    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  6  0  0  0
  7  9  2  0  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04321

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC[P@@](O)(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)

> <INCHI_KEY>
XPLOQMVUXWZLET-UHFFFAOYSA-N

> <FORMULA>
C8H19O3P

> <MOLECULAR_WEIGHT>
194.2084

> <EXACT_MASS>
194.107180986

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999914282557809

> <JCHEM_AVERAGE_POLARIZABILITY>
21.019468427138985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethoxy(hexyl)phosphinic acid

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.8202787010000008

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9330729258917856

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.60830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04321

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01724

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Hexylphosphonate Ethyl Ester

$$$$