10442
  -OEChem-02132020503D

 13 12  0     0  0  0  0  0  0999 V2000
    2.3970    0.3414    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    0.3366    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.3406   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -0.5130    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -0.5057   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.0223    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    1.0020   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -1.1431    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -1.1513   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -1.1513    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -1.1393   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -0.2299    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    0.8827    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  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
M  END
> <DATABASE_ID>
DB02774

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

> <INCHI_KEY>
YPFDHNVEDLHUCE-UHFFFAOYSA-N

> <FORMULA>
C3H8O2

> <MOLECULAR_WEIGHT>
76.0944

> <EXACT_MASS>
76.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0648603590552656e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
8.154905089871434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,3-diol

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-1.1487193416666668

> <ALOGPS_LOGS>
1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.301568215730207

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.59917121901762

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4050519886982684

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
19.418999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-tetradecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$