31275
  -OEChem-10051720133D

 14 14  0     0  0  0  0  0  0999 V2000
   -1.3826   -0.0004    0.2432 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    0.0004   -0.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.1760   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232   -1.1764   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231    1.1764    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -1.1760    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2543    2.0478    0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.1982   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -1.1986   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531   -2.0486    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531    2.0486   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    1.1985    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892   -1.1981    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -2.0478   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03316

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1COCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2

> <INCHI_KEY>
RYHBNJHYFVUHQT-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6884951863904326e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.97205045500194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dioxane

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.09395101666666672

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8537627166199924

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
22.087

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$