447096
  -OEChem-02142010423D

 29 29  0     1  0  0  0  0  0999 V2000
   -3.3337   -0.0047    0.3864 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    1.4034   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -2.0487   -1.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -2.0786    0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016    0.1528    2.0468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    1.9202   -1.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.0617    0.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724   -1.1064   -0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    1.3912   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -0.2532    1.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8885   -1.0162   -0.3628 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3955   -0.9150   -0.1200 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3537    0.3111   -0.9151 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7275    0.3139    0.7282 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1058    1.5759    0.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1671    0.2928   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951   -1.2935    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243   -0.8681   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627    0.4982   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    0.4223    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2276    2.4059    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -0.4760   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138    1.2677   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -2.2527   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110   -2.2277    1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -0.5682    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    2.8809   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7144   -1.3745   -0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631    1.6364   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02900

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NBSCHQHZLSJFNQ-PQMKYFCFSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6+/m1/s1

> <INCHI_KEY>
NBSCHQHZLSJFNQ-PQMKYFCFSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05583156670017335

> <JCHEM_AVERAGE_POLARIZABILITY>
20.6381641971079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248752256962443

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2229363277511232

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6493569608609406

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-D-mannose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$