131153
  -OEChem-10051720033D

 16 15  0     0  0  0  0  0  0999 V2000
    3.8010   -0.1518    0.0235 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    1.3585   -0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    0.8311    0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565   -1.3073   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -0.4879   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    0.5365   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    0.1423   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -0.8164    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   -0.1050    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -1.1229    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1323   -0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    1.1453   -0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    1.1993    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -1.4578   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -1.4208    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3085    0.4229    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02828

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCC(=O)CF

> <INCHI_IDENTIFIER>
InChI=1S/C5H7FO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)

> <INCHI_KEY>
MBVLGMJBSFUHKW-UHFFFAOYSA-N

> <FORMULA>
C5H7FO3

> <MOLECULAR_WEIGHT>
134.1057

> <EXACT_MASS>
134.037922295

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987921645686582

> <JCHEM_AVERAGE_POLARIZABILITY>
11.383356705620443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoro-4-oxopentanoic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.004986283333333327

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.576677313554004

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.082532734027977

> <JCHEM_PKA_STRONGEST_BASIC>
-7.9977040482367405

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
27.098199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$