439314
  -OEChem-10051720333D

 14 13  0     1  0  0  0  0  0999 V2000
   -1.5052    1.0096   -0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    1.2374    0.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -0.1562   -0.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7242    0.1428   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -1.2667    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -0.9669   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -0.4229   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -1.0223    1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7866   -2.2190    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634   -1.4019    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -1.7165    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385   -0.5573   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -1.4229   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1945    1.6834   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04364

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1

> <INCHI_KEY>
ROWKJAVDOGWPAT-GSVOUGTGSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.889391490801074e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
9.109409699439313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxybutan-2-one

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.1422039953333334

> <ALOGPS_LOGS>
0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.734535107175336

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.723581199329454

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3570980117938523

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.390900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$