962
  -OEChem-10051722043D

  3  2  0     0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    0.8929    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -0.2383   -0.7169 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
M  END
> <DATABASE_ID>
DB09145

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O

> <INCHI_IDENTIFIER>
InChI=1S/H2O/h1H2

> <INCHI_KEY>
XLYOFNOQVPJJNP-UHFFFAOYSA-N

> <FORMULA>
H2O

> <MOLECULAR_WEIGHT>
18.0153

> <EXACT_MASS>
18.010564686

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.1036912103859217e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
1.5082203897359623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
water

> <JCHEM_LOGP>
-0.6519999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.699999999999998

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8000000000000003

> <JCHEM_POLAR_SURFACE_AREA>
25.3

> <JCHEM_REFRACTIVITY>
3.7

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$