Mrv0541 09041212412D          

 14 15  0  0  0  0            999 V2000
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0937    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    1.8764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547    0.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    2.3174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.1576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  1  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  1  0  0  0
  4 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  1  1  0  0  0
M  END
> <DATABASE_ID>
DB09401

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB09401

> <SECONDARY_ACCESSION_NUMBERS>
DB05707

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Isosorbide

> <SYNONYMS>
Isosorbide

> <PRODUCTS>
Ismotic

$$$$