Mrv0541 02231219012D          

 16 16  0  0  1  0            999 V2000
   -2.0366    0.3892    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    0.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366    1.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -0.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    0.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    0.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2116   -0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9220    0.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -0.8615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5025   -0.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6437    0.3892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6437   -0.4420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9220   -1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541   -0.8502    0.0000 N   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
  2  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02657

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1

> <INCHI_KEY>
XHMJOUIAFHJHBW-UKFBFLRUSA-N

> <FORMULA>
C6H14NO8P

> <MOLECULAR_WEIGHT>
259.151

> <EXACT_MASS>
259.045702941

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.974570293734628

> <JCHEM_AVERAGE_POLARIZABILITY>
21.419863006161435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-4.1756722937241015

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.244475918446593

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2231700437457214

> <JCHEM_PKA_STRONGEST_BASIC>
8.234242859039174

> <JCHEM_POLAR_SURFACE_AREA>
162.70000000000002

> <JCHEM_REFRACTIVITY>
48.453799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02657

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01610

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Glucosamine 6-Phosphate

$$$$