Mrv1909 09092016002D          

 21 18  0  0  0  0            999 V2000
   -4.0020    0.4517    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   -0.9125    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    2.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272    1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    2.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    1.7667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    1.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    2.1326    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9125    0.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -1.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -1.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -0.8583    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8456   -2.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  2  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  2  0  0  0  0
M  CHG  3   1   2  10  -1  20  -1
M  END
> <DATABASE_ID>
DB15818

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O4.Zn/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>
DASOVGGSCVXZMC-SYWGCQIGSA-L

> <FORMULA>
C12H14O8Zn

> <MOLECULAR_WEIGHT>
351.62

> <EXACT_MASS>
349.998009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998065306857876

> <JCHEM_AVERAGE_POLARIZABILITY>
13.191102883690919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
0.6951210126666666

> <ALOGPS_LOGS>
-3.86

> <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>
66.43

> <JCHEM_REFRACTIVITY>
44.961800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15818

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zinc monoethylfumarate

> <SYNONYMS>
Ethyl fumarate zinc; Ethyl hydrogenfumarate-zinc; Monoethyl fumarate zinc salt; Zinc di(ethyl fumarate); Zinc ethyl fumarate; Zinc monoethylfumarate

$$$$