6857417
  -OEChem-10051720323D

 25 24  0     1  0  0  0  0  0999 V2000
    1.4794   -1.4808   -1.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2785   -1.5777   -1.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -1.0619    1.5443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -0.8469    1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.7490   -0.6401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    2.1144    0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    1.1848   -0.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -0.5024   -0.5271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5557   -1.1268   -0.0445 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6437    0.0137    0.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4726   -0.1748    0.7469 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9801    0.6260    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    1.0833   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    0.3155   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655   -2.0279    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    0.7787    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    0.1174    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -0.1075   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5474    0.9465    1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047   -1.0312   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -2.1874   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -1.7523    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -1.1976    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437    2.3887   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334    2.9273   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  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 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04304

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4-,5-/m0/s1

> <INCHI_KEY>
RGHNJXZEOKUKBD-QTBDOELSSA-N

> <FORMULA>
C6H12O7

> <MOLECULAR_WEIGHT>
196.1553

> <EXACT_MASS>
196.058302738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997589043515737

> <JCHEM_AVERAGE_POLARIZABILITY>
17.205338375255288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724514

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
38.271

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$