Mrv1909 09092015522D          

 21 18  0  0  0  0            999 V2000
   -2.9875   -0.3456    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.7607    3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    3.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482    4.1746    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3482    2.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    2.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    1.3166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    0.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964    1.0049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1964   -0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -1.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -1.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -1.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338   -2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  3   1   2   4  -1  14  -1
M  END
> <DATABASE_ID>
DB15816

> <DATABASE_NAME>
drugbank

> <SMILES>
[Ca++].CCOC(=O)\C=C\C([O-])=O.CCOC(=O)\C=C\C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O4.Ca/c2*1-2-10-6(9)4-3-5(7)8;/h2*3-4H,2H2,1H3,(H,7,8);/q;;+2/p-2/b2*4-3+;

> <INCHI_KEY>
WOONQYHBMBCNDD-SYWGCQIGSA-L

> <FORMULA>
C12H14CaO8

> <MOLECULAR_WEIGHT>
326.314

> <EXACT_MASS>
326.0314583

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998065306857876

> <JCHEM_AVERAGE_POLARIZABILITY>
13.127453659601215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
calcium bis((2E)-4-ethoxy-4-oxobut-2-enoate)

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
0.6951210126666666

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2866961231324323

> <JCHEM_PKA_STRONGEST_BASIC>
-6.834751266518598

> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999

> <JCHEM_REFRACTIVITY>
44.961800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15816

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Calcium monoethylfumarate

> <SYNONYMS>
Calcium diethyl difumarate; Calcium monoethyl fumarate

$$$$