123912
  -OEChem-10051719533D

 29 29  0     1  0  0  0  0  0999 V2000
    2.7795   -0.1224   -0.0934 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    0.8341    0.8073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328   -2.1761   -0.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -0.5489   -0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035    0.2809    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -2.8109    0.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    3.4608    0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.4691    0.1810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386   -0.2110   -1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -0.9193    0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.2389   -0.6289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2110    0.1866   -0.5346 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7604   -1.5378    0.5705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0650    1.1875   -0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3206   -0.4637    0.7154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5677    2.6103   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -1.3641   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965    0.4251   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -1.5856    1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    1.1861   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.6418    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885    2.6927    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    2.9661   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -3.0659   -0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    0.2603    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -2.9578    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0536    3.1256    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    1.9510    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067   -0.0849   -1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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 14  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 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  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 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  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>
DB02317

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
HXXFSFRBOHSIMQ-FPRJBGLDSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9235641616769203

> <JCHEM_AVERAGE_POLARIZABILITY>
20.62028301430712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.056105249333333

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.218893458242332

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1553718480897146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995814615806

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
46.796299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$