Mrv1909 02282022342D          

  5  4  0  0  0  0            999 V2000
    0.3572    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04349

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1

> <INCHI_KEY>
DNIAPMSPPWPWGF-VKHMYHEASA-N

> <FORMULA>
C3H8O2

> <MOLECULAR_WEIGHT>
76.0944

> <EXACT_MASS>
76.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4561059844497516e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
8.010010240779765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-propane-1,2-diol

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-0.7921040560000001

> <ALOGPS_LOGS>
1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.996044021064446

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.470762978766015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8584492517004216

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
18.9724

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04349

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02573

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-propane-1,2-diol

> <SYNONYMS>
(S)-1,2-Propanediol; (S)-propane-1,2-diol; (S)-Propylene glycol; S-1,2-Propanediol

$$$$