644175
  -OEChem-10051720043D

 29 29  0     1  0  0  0  0  0999 V2000
   -3.0464   -0.2279   -0.3308 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3229   -1.0330    0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9001    2.6716   -0.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4584   -0.0341   -0.5592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    0.2443   -1.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302    1.5317    1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.1243    1.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396    0.9708    0.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -1.5433    0.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653   -0.3028   -1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    1.4641   -0.5033 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0922    0.2537   -0.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1053    1.3915    0.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2729   -1.0428   -0.4191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6170    0.0453    0.5863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1655   -2.2649   -0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    1.5125   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.3449    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    2.2161    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -1.1754   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141   -0.0408    1.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -2.3842   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551   -3.1718   -0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    2.5896    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -0.3790   -1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    2.4395    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4112   -2.9162    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3817    1.0984    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -1.9310    0.8194 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>
DB02867

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1OC(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-QTVWNMPRSA-N

> <FORMULA>
C6H13O9P

> <MOLECULAR_WEIGHT>
260.1358

> <EXACT_MASS>
260.029718526

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9235641616769206

> <JCHEM_AVERAGE_POLARIZABILITY>
20.981767813926794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3S,4S,5S,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>
6.2188934582423325

> <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

$$$$