12597
  -OEChem-10061700003D

 20 21  0     1  0  0  0  0  0999 V2000
    0.1199   -1.3674   -0.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545    1.6680   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -1.0137    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.2010    0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -0.4826    0.6864 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5277    0.7924    0.5149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6940    0.0008    0.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7637    0.3324   -0.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2368   -0.7970   -1.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.0681   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0992   -1.0008    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    1.2997    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523    0.4577    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505    1.1141   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8600   -0.4227   -2.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9713   -1.5850   -1.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605    0.6546   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    1.8339   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -1.7115    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616   -0.5304    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09401

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)CO[C@]2([H])[C@]([H])(O)CO[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
KLDXJTOLSGUMSJ-JGWLITMVSA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.1412

> <EXACT_MASS>
146.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1511162684738885e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
13.53999371001907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aR,6S,6aR)-hexahydrofuro[3,2-b]furan-3,6-diol

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-1.406611704

> <ALOGPS_LOGS>
0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.643410080149245

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.034376302842015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268932850334775

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
31.383399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$