439190
  -OEChem-10051720273D

 25 24  0     1  0  0  0  0  0999 V2000
   -3.5241   -0.2673   -0.0051 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -0.5858   -0.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -0.1661   -1.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178    1.9972    0.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.9571   -0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337   -1.4743    0.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    1.2836   -0.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -0.2152    1.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4868   -1.2146   -0.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -0.2217   -0.0653 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5057    0.6394    0.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9900    0.2716    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    0.2006    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -1.2044    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -1.2732    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.5913    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069    0.2646    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    1.2855   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -1.2921    1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -1.9423    0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -0.7174   -1.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    2.0378   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6068   -1.4705   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5707    1.6935   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857   -0.1242    2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 23  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 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04034

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1

> <INCHI_KEY>
FNZLKVNUWIIPSJ-RFZPGFLSSA-N

> <FORMULA>
C5H11O8P

> <MOLECULAR_WEIGHT>
230.1098

> <EXACT_MASS>
230.01915384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8622836442460031

> <JCHEM_AVERAGE_POLARIZABILITY>
18.05369731874536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.7602629813333333

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.504375798925613

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4785529592113302

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3276267100529338

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
42.472199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$