028
  Mrv0541 02241213012D          

 16 15  0  0  0  0            999 V2000
   -2.1436    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -0.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    1.0143    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    1.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -0.3483    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -1.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778    0.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.7983    0.0000 O   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 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06830

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)

> <INCHI_KEY>
IJEGNOYPWRBKAE-UHFFFAOYSA-N

> <FORMULA>
C7H18O7P2

> <MOLECULAR_WEIGHT>
276.1611

> <EXACT_MASS>
276.052775954

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5468589277710185

> <JCHEM_AVERAGE_POLARIZABILITY>
23.751993955100307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-hydroxy-1-phosphonoheptyl)phosphonic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.03512518633333295

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.454088803674542

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6912523191805054

> <JCHEM_PKA_STRONGEST_BASIC>
-5.154428012396115

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
57.590599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06830

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)

$$$$