445935
  -OEChem-10051720093D

 20 20  0     1  0  0  0  0  0999 V2000
   -0.3228    1.1706    0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -1.2226    1.6196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001   -0.8430   -1.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.4561    0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469    0.5517    0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -1.1032    0.4005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8044   -0.0833    0.5784 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2018   -0.4858   -0.6643 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0132    1.0055   -0.4356 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0690   -0.4460   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -2.0988    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    0.0807    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473   -0.8015   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.5905   -1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -1.4139    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -0.4728   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635   -0.3390    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -0.3924   -2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    2.4166    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    0.5532    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03142

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5+/m0/s1

> <INCHI_KEY>
HMFHBZSHGGEWLO-QMKXCQHVSA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.1299

> <EXACT_MASS>
150.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.097846387723584e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
13.48518845053201

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-5-(hydroxymethyl)oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.65

> <JCHEM_LOGP>
-2.302204276

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.899514700313036

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.30569577774193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811390578102284

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
29.960899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$