8019
  -OEChem-10051720023D

 13 12  0     0  0  0  0  0  0999 V2000
   -1.1790    0.4719    0.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -0.3250    0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -0.3622    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    0.5089   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -0.2936   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266   -1.0092    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -1.0100   -0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    1.1753    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    1.1378   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4311   -0.9031   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    0.3948    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -0.9318    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -0.8488    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02806

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3

> <INCHI_KEY>
XNWFRZJHXBZDAG-UHFFFAOYSA-N

> <FORMULA>
C3H8O2

> <MOLECULAR_WEIGHT>
76.0944

> <EXACT_MASS>
76.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.3685932461284886e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
8.218852115299116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxyethan-1-ol

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-0.5655525769999998

> <ALOGPS_LOGS>
1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.122038740886557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.745420254736219

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
19.304799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$