753
  -OEChem-10051722293D

 14 13  0     0  0  0  0  0  0999 V2000
    0.0235   -1.3493    0.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.0044   -0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -0.0097   -0.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.0124   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544    0.6980    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637    0.6778    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -0.0966   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076    0.7187    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    1.7246   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    1.7136   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.6670    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -1.3033    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3408   -0.9155    0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    0.4634    0.1016 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  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09462

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

> <INCHI_KEY>
PEDCQBHIVMGVHV-UHFFFAOYSA-N

> <FORMULA>
C3H8O3

> <MOLECULAR_WEIGHT>
92.0938

> <EXACT_MASS>
92.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.554350518207976e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
8.934349980067854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2,3-triol

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.8390140226666665

> <ALOGPS_LOGS>
1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.167747933654136

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605499310321004

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9679773519640786

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
20.516099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$