84951
  -OEChem-10061700333D

 34 33  0     1  0  0  0  0  0999 V2000
   -5.2807   -0.8752   -0.0804 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -1.3029    0.0025 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702    0.6403   -1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7967    0.7387    1.8455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    2.9419    0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    0.0890    0.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0849    0.0232   -0.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    2.2569   -0.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -0.8207   -1.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7453   -2.3604    0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6206   -0.5233    0.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -1.4323    1.6143 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192   -2.5133   -0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3450   -1.2820   -0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    0.6415   -0.1124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7881    0.8513    0.4228 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6956    1.6254    0.4163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7635   -0.1840   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184    1.3996   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    0.0860    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -0.3604    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    1.8535    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    1.5941    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -1.1917    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7995   -0.1383   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    0.0184    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861   -0.7349   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -0.2168   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1967    2.9645   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977   -1.2608   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3456   -3.1248    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074   -2.1191    2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736   -3.4279   -0.4802 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
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  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
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  2 13  1  0  0  0  0
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  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
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 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13863

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(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-UYFOZJQFSA-N

> <FORMULA>
C6H14O12P2

> <MOLECULAR_WEIGHT>
340.1157

> <EXACT_MASS>
339.996048936

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.807449408452014

> <JCHEM_AVERAGE_POLARIZABILITY>
25.515917012497084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3S,4R,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>
1.6633055259483398

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0062538665777192

> <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

$$$$