446973
  -OEChem-09241813153D

 16 15  0     1  0  0  0  0  0999 V2000
    1.2308    1.3113    0.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -0.2409    0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    0.0141   -0.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3084   -0.5556    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.3505   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942   -0.8793    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    0.1131   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4622   -1.5539   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -0.6862    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    1.3426    0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    0.4678   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -1.8836   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377   -0.9605    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -0.4503   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.9324   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -0.3106    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02202

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1

> <INCHI_KEY>
PUPZLCDOIYMWBV-BYPYZUCNSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.121

> <EXACT_MASS>
90.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.967830311099732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-butane-1,3-diol

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.7321443170000002

> <ALOGPS_LOGS>
0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.16810027525158

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.413883421143819

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4089176560901633

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.837799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-butane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$