439284
  -OEChem-02112023243D

 29 29  0     1  0  0  0  0  0999 V2000
   -3.7167   -0.1894   -0.0386 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299   -1.0147   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.4087    0.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    1.6840   -0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926   -1.1502   -0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081   -2.0532    1.1585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -0.4083    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    0.2393   -1.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340    1.1922    0.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   -1.3468    0.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    1.2650   -0.0760 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6410    0.7416    0.1369 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1761    0.1913    0.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8252   -0.6086   -0.5528 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7086   -1.5874   -0.1860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2403    0.6365   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987    1.5890   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    0.6777    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.0377    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -0.4515   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033   -2.4803   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    0.8335   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092    1.5431    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    3.1167    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134    2.4939    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -1.3145    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -1.3269    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507    0.3609   -2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9632    1.5008    0.7990 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>
DB02007

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NBSCHQHZLSJFNQ-DVKNGEFBSA-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-DVKNGEFBSA-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>
21.001779102650673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R,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-glucose 6-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$