9996708
  -OEChem-10051719453D

 20 20  0     1  0  0  0  0  0999 V2000
    0.4069   -1.1913    0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    2.2853   -0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    0.8254    0.6140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123   -2.0135   -0.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -0.6729   -0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    1.1012    0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9268    0.0941   -0.2569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3958    0.3308   -0.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0175   -1.0808    0.2761 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2677    0.3218    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780    1.3635    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0662    0.0813   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    0.3950   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -1.2740    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    0.2304    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753    1.3061    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    2.6938   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    0.2321    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441   -2.8532   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0244   -0.5048    0.4221 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>
DB01936

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HMFHBZSHGGEWLO-MBMOQRBOSA-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+/m1/s1

> <INCHI_KEY>
HMFHBZSHGGEWLO-MBMOQRBOSA-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>
13.669665670490094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

$$$$