8064
  -OEChem-10051719453D

 16 15  0     0  0  0  0  0  0999 V2000
   -3.0455    0.2457    0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0454   -0.2457    0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553    0.3895   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554   -0.3894   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -0.5392    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    0.5391    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    1.0531    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.0454   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085   -1.0334   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -1.0648    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -1.1873   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8605   -1.1622    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8613    1.1762    0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    1.1811   -0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967   -0.3717    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354   -0.7888    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  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
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01955

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$