449154
  -OEChem-10051719563D

 33 33  0     1  0  0  0  0  0999 V2000
   -4.3225    0.1738    0.1302 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    1.0996    0.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -2.3545   -0.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044   -1.1337    0.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526    1.0195    1.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -2.1207   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504    2.0423   -1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -0.5361    0.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589    0.2731   -1.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    1.7020    0.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5153   -0.4846    0.7596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -0.2201   -0.2444 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9780   -1.0947    0.1244 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2751   -0.4157   -0.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3412    1.0213    0.2008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5278   -0.7998    0.3043 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0757    1.7955   -0.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7276    0.0327   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -0.1670   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -1.2825    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -0.4265   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2307    1.5217   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -0.8601    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835    2.7632    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318    1.0668    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    0.0231   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -2.8777   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836   -1.2762    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.6432    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -2.6949    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    2.8475   -1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1658    0.6209   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    2.3323    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  1  0  0  0  0
  6 30  1  0  0  0  0
  7 17  1  0  0  0  0
  7 31  1  0  0  0  0
  8 18  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02470

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3+,4+,5+,6-,7+/m1/s1

> <INCHI_KEY>
SDADNVAZGVDAIM-QTNLNCNHSA-N

> <FORMULA>
C7H15O10P

> <MOLECULAR_WEIGHT>
290.1618

> <EXACT_MASS>
290.040283212

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8589303143887381

> <JCHEM_AVERAGE_POLARIZABILITY>
23.241329104754772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]phosphonic acid

> <ALOGPS_LOGP>
-2.27

> <JCHEM_LOGP>
-3.6864401913333325

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.516686880098577

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4908840610832481

> <JCHEM_PKA_STRONGEST_BASIC>
-3.546087587166545

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
52.758799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$