Mrv0541 02231218512D          

 20 20  0  0  1  0            999 V2000
   -2.2482    0.8275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    1.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    0.4156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0037    0.8275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7141   -0.4156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7180    0.4156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0037    1.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -0.8351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4284   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -0.4156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4284    0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -1.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -0.8237    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -1.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 11 15  1  1  0  0  0
 13 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03158

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3-,4+,5+,6+/m1/s1

> <INCHI_KEY>
PELZSPZCXGTUMR-RTPHHQFDSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.8898629830540843

> <JCHEM_AVERAGE_POLARIZABILITY>
25.09971267523206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,2R,3R,4R,5R,6S)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-4.029141714666666

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.4635394895369545

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.861314509970286

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6678968454220926

> <JCHEM_POLAR_SURFACE_AREA>
214.43999999999997

> <JCHEM_REFRACTIVITY>
57.520799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03158

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00125

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Myo-Inositol-1,4-Bisphosphate

$$$$