5369209
  -OEChem-07041817113D

 15 14  0     0  0  0  0  0  0999 V2000
    2.3559    0.7725    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6697   -1.4338    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -0.8645   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6292    1.3091    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953    0.3830    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408   -0.2345    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -0.4046    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    0.3584   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.1144   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    1.4648    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911   -1.4869   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -0.2234   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -0.2241    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    1.2546   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2138   -0.5045   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14219

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c1-9-5(8)3-2-4(6)7/h2-3H,1H3,(H,6,7)/b3-2+

> <INCHI_KEY>
NKHAVTQWNUWKEO-NSCUHMNNSA-N

> <FORMULA>
C5H6O4

> <MOLECULAR_WEIGHT>
130.099

> <EXACT_MASS>
130.026608673

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.6072675650842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-methoxy-4-oxobut-2-enoic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
0.338313058

> <ALOGPS_LOGS>
-0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1180525116138

> <JCHEM_PKA_STRONGEST_BASIC>
-6.827686541660311

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
29.3761

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-methoxy-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$