702
  -OEChem-10051719253D

  9  8  0     0  0  0  0  0  0999 V2000
   -1.1712    0.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0463   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958   -1.2120    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -1.1938   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050   -0.3720   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426    0.9307   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    0.9052    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    0.8364    0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00898

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCO

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

> <INCHI_KEY>
LFQSCWFLJHTTHZ-UHFFFAOYSA-N

> <FORMULA>
C2H6O

> <MOLECULAR_WEIGHT>
46.0684

> <EXACT_MASS>
46.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.6058714056519925e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
5.303762677439426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.1617691140000001

> <ALOGPS_LOGS>
1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.47061524791562

> <JCHEM_PKA_STRONGEST_BASIC>
-2.155552890561707

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
13.0099

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$