447765
  -OEChem-10051720023D

 14 13  0     1  0  0  0  0  0999 V2000
   -1.5036   -1.0118   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776   -1.2376    0.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.1547   -0.4008 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7241   -0.1413   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    1.2665    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.9695   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727    0.4091   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    1.0366    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    1.3897    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8004    2.2219    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    1.4154   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    0.5636   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    1.7263    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.2071    0.7579 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>
DB02788

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ROWKJAVDOGWPAT-VKHMYHEASA-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-/m0/s1

> <INCHI_KEY>
ROWKJAVDOGWPAT-VKHMYHEASA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8893914908021516e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
9.057416622794399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-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

$$$$