19233
  -OEChem-10051720063D

 23 22  0     1  0  0  0  0  0999 V2000
    1.0816    1.4322    0.9631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -1.1377    1.3405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552   -1.3416   -1.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    1.2126   -1.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7258   -0.4352   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976    0.4266   -0.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2980   -0.3965    0.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3135   -0.3753   -0.0279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5616    0.4800    0.1263 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5474    0.5063   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.3714    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.9514   -1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -1.1199   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -0.9195    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5454    1.1872    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    1.2076    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -0.1080   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    1.0771   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    0.9798    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -1.8747    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -0.9251    1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -0.8690   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345    0.5831   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02961

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1

> <INCHI_KEY>
PNNNRSAQSRJVSB-BXKVDMCESA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.1565

> <EXACT_MASS>
164.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.6755541236080935e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
15.243832455630093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.02

> <JCHEM_LOGP>
-2.5214505963333327

> <ALOGPS_LOGS>
0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.292382202108639

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.310689296210077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0490444234470298

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
35.801899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$