439846
  -OEChem-02282017343D

 13 12  0     1  0  0  0  0  0999 V2000
   -0.4913    1.3543   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -0.0038    0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506    0.0172    0.3389 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7535   -0.6843   -0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -0.6834   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3444    0.0812    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241   -1.7275    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -0.6556   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -1.7086    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -0.1398    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930   -0.7107   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    1.3136   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -0.0517    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  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
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04349

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$