3283
  -OEChem-10061700263D

 15 14  0     0  0  0  0  0  0999 V2000
    0.0008   -0.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3874   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    1.1590   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    1.1588    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1909    1.1590    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    1.1590   -0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119    0.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3814   -1.0362    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -1.0362   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    0.1989    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3810   -1.0366   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -1.0366    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13598

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
RTZKZFJDLAIYFH-UHFFFAOYSA-N

> <FORMULA>
C4H10O

> <MOLECULAR_WEIGHT>
74.1216

> <EXACT_MASS>
74.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.606845840359586e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.328323802385142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethoxyethane

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.8381653443333331

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.118795385024649

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
22.5097

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$