447568
  -OEChem-10051720293D

 25 25  0     1  0  0  0  0  0999 V2000
    3.1135   -0.1356   -0.0402 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -0.5413   -1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    2.1014   -0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -0.6434    1.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5965   -2.2094   -0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    0.1211   -0.6359 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -1.1049    1.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784    1.2834    0.6443 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -0.6360   -1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    1.2551    0.3111 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6713    0.7565   -0.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6046   -0.0106    0.6282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3838   -0.8306   -0.6333 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6224    0.5944    0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158    1.8199    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    1.3999   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697    0.1332    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -0.5201   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4975   -0.1330    1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    1.5547    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    1.6665   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253   -0.0538    2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3435   -2.3970    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6268   -1.4589    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804    1.4182    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04127

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m1/s1

> <INCHI_KEY>
KTVPXOYAKDPRHY-SQOUGZDYSA-N

> <FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.1098

> <EXACT_MASS>
230.01915384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9186532079554481

> <JCHEM_AVERAGE_POLARIZABILITY>
18.185189212110437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.425770307333333

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.248502666590342

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.222686661213393

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6800845195803054

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
40.8338

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$