Untitled Document-5
  Mrv1652305271900062D          

 12 11  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  2 11  2  0  0  0  0
  9 12  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004982

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CC\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-2H,3-6H2,(H,9,10)(H,11,12)/b2-1-

> <INCHI_KEY>
LQVYKEXVMZXOAH-UPHRSURJSA-N

> <FORMULA>
C8H12O4

> <MOLECULAR_WEIGHT>
172.1785

> <EXACT_MASS>
172.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.19659519199825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-oct-4-enedioic acid

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.0178700359999997

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.830491640247016

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.077430055226847

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
43.05760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-4-octenedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004982

> <GENERIC_NAME>
cis-4-Octenedioic acid

> <SYNONYMS>
(Z)-4-Octene-1,8-dioate; (Z)-4-Octene-1,8-dioic acid; cis-4-Octene-1,8-dioate; cis-4-Octene-1,8-dioic acid; cis-4-Octenedioate; cis-4-Octenedioic acid

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