Mrv0541 02231215512D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01955

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

> <INCHI_KEY>
WERYXYBDKMZEQL-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>
-1.6128717831011496e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
10.157657123518646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,4-diol

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.6313566706666667

> <ALOGPS_LOGS>
0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.277884304369756

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.66972839329719

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3741902806683832

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
24.063599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01955

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00771

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,4-Butanediol

$$$$