252
  Mrv0541 02241213052D          

 18 17  0  0  0  0            999 V2000
   -2.6565    1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6733    0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1189    0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.1495    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   -0.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -1.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    0.4350    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    1.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    0.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -0.1270    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  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06931

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H22O7P2/c1-2-3-4-5-6-7-8-9(10,17(11,12)13)18(14,15)16/h10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16)

> <INCHI_KEY>
COHUUYPEYRMWTH-UHFFFAOYSA-N

> <FORMULA>
C9H22O7P2

> <MOLECULAR_WEIGHT>
304.2143

> <EXACT_MASS>
304.084076082

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5468589277711104

> <JCHEM_AVERAGE_POLARIZABILITY>
27.988556036589575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.8053532050000001

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4540888036744353

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6912523191803949

> <JCHEM_PKA_STRONGEST_BASIC>
-5.154428012996778

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
66.7926

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06931

> <DRUG_GROUPS>
experimental

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

$$$$