Mrv0541 02241222152D          
 
 11 10  0  0  0  0            999 V2000
   16.3088  -10.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5950  -10.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0263  -10.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3088  -11.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5950   -9.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7400  -10.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3088   -9.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4538  -10.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7400  -11.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3088   -8.3269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0225   -9.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000894

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-

> <INCHI_KEY>
SOXXPQLIZIPMIZ-UPHRSURJSA-N

> <FORMULA>
C6H6O5

> <MOLECULAR_WEIGHT>
158.1088

> <EXACT_MASS>
158.021523302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.163660048682335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-oxohex-2-enedioic acid

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
0.1809396373333333

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.852909078950445

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7117673431117693

> <JCHEM_PKA_STRONGEST_BASIC>
-7.230072909210429

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
34.5022

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleylacetic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB20045

> <GENERIC_NAME>
2-Maleylacetate

$$$$