643798
  -OEChem-10231700123D

 15 14  0     0  0  0  0  0  0999 V2000
   -1.3252    1.0350    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262   -0.5030    0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    1.2939   -1.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    1.2558   -0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404   -0.8296   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125   -1.8784   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890   -1.0295   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    0.5994   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    0.0564   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490   -1.7598    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4376   -1.7958   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -2.8862   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690   -2.0478   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    1.9741    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    0.1739    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  2  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  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04734

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-

> <INCHI_KEY>
HNEGQIOMVPPMNR-IHWYPQMZSA-N

> <FORMULA>
C5H6O4

> <MOLECULAR_WEIGHT>
130.0987

> <EXACT_MASS>
130.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.166206395628047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-2-methylbut-2-enedioic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.35463615800000003

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.600106202517881

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.306398372526869

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
28.964100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citraconic acid

> <JCHEM_VEBER_RULE>
0

$$$$