10690
  -OEChem-10061700003D

 25 24  0     1  0  0  0  0  0999 V2000
    1.5938    1.8140   -1.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    1.6756   -0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    0.4587    0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    0.5190    1.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -2.1516   -0.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828   -1.4784   -1.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499   -0.3040    0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727    1.0546    0.0305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3880    0.5432   -0.4935 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8996   -0.0924    0.4916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2197   -0.2558    0.5278 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2315   -1.1138   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -0.6692   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136    1.7567    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -0.0476   -1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.6145    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -1.1719    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.6340   -1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -1.5857   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    2.2197   -0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354    2.1699   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191    0.8151    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -0.0565    2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156   -2.5785    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -1.7305   -1.4381 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>
DB13180

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RGHNJXZEOKUKBD-SQOUGZDYSA-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-/m1/s1

> <INCHI_KEY>
RGHNJXZEOKUKBD-SQOUGZDYSA-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>
17.148802962823897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-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>
3.388205574321856

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
38.27100000000001

> <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

$$$$