1030
  -OEChem-10051719433D

 13 12  0     1  0  0  0  0  0999 V2000
   -0.4721   -1.3536   -0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340    0.0013    0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -0.0168    0.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7489    0.7009   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    0.6681   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.0765    1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    0.7211   -1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.7275    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.1308    0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7824    1.7013    0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    0.6691   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -1.8054    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -0.9097   -0.2214 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>
DB01839

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(O)CO

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

> <INCHI_KEY>
DNIAPMSPPWPWGF-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>
-3.4561059844497516e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
8.010010240094317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$