8076
  -OEChem-10051719513D

 16 15  0     0  0  0  0  0  0999 V2000
   -0.6128    0.3157    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860   -0.1923    0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030   -0.4226    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439   -0.5439   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.5459   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    0.2972    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -1.0661    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -1.0701   -0.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -1.1690   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -1.1916    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    1.2135    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    1.1736   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -0.3346   -0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    0.9377    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290    0.9597   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -0.7152    0.8247 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 16  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
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02249

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3

> <INCHI_KEY>
ZNQVEEAIQZEUHB-UHFFFAOYSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.121

> <EXACT_MASS>
90.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.380963475722013e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
10.273253128595224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxyethan-1-ol

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.2087446223333338

> <ALOGPS_LOGS>
0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121339814875741

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7457259649733503

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
24.053399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$