189150
  -OEChem-10051719563D

 34 33  0     1  0  0  0  0  0999 V2000
    5.4986    0.6413   -0.1313 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    0.9644   -0.0242 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    0.8297   -0.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7955   -0.3662    1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -2.7565    0.2767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911   -0.1452    0.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518   -0.0958   -0.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -1.8926   -1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    0.2867   -1.7090 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    2.1953   -0.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7715    0.3258    0.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5119    0.6130    1.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026    2.3761    0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366    0.9510   -0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -0.5564   -0.2441 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8655   -0.7460    0.4245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6609   -1.3804    0.3511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9459    0.1038   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -1.1989   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449   -0.1491    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937   -0.8565   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636   -1.7997    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -1.1375    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    1.1703   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -0.1485   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576   -0.4184    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472    0.8224    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6911    1.2594   -0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    0.5554    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -2.9750   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2715    0.5762   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    2.8832   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2307    1.0653    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084    3.1961    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02512

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5+,6-/m1/s1

> <INCHI_KEY>
XPYBSIWDXQFNMH-PQLUHFTBSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.8074494084520127

> <JCHEM_AVERAGE_POLARIZABILITY>
25.229549206519728

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3S,4S,5R)-3,4,5-trihydroxy-2-oxo-6-(phosphonooxy)hexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-3.514163954666666

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.663305525948339

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0062538665777208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.544752831448284

> <JCHEM_POLAR_SURFACE_AREA>
211.27999999999997

> <JCHEM_REFRACTIVITY>
59.3076

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$