8071
  -OEChem-10051719413D

 16 15  0     0  0  0  0  0  0999 V2000
    1.7485    0.4951   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -0.4951   -0.0107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -0.4009   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    0.4009   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -0.2036    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854    0.2035    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -1.0525   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -1.0417    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    1.0524   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    1.0418    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    0.5303   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -0.8432   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -0.8034    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0713    0.8031    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957   -0.5305   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    0.8432   -0.8717 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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  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
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01749

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3

> <INCHI_KEY>
XTHFKEDIFFGKHM-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>
1.8748006447035583e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
10.30419339877725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethoxyethane

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.07757392666666685

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.815819931516785

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
24.055999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$