Mrv1572004251606152D          

 27 28  0  0  0  0            999 V2000
   -2.0924   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    1.2670    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0802   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    0.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6525    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670    0.1904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4800    2.0920    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  2  0  0  0  0
 21 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <DATABASE_ID>
CHEM009535

> <DATABASE_NAME>
chemdb

> <SMILES>
[Zn++].[O-]C(=O)C1=CC2=CC=CC=C2C=C1.[O-]C(=O)C1=CC2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C11H8O2.Zn/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2

> <INCHI_KEY>
DPQXAUXLLDWUMQ-UHFFFAOYSA-L

> <FORMULA>
C22H14O4Zn

> <MOLECULAR_WEIGHT>
407.73

> <EXACT_MASS>
406.018351

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
17.371190161583336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
zinc(2+) ion bis(naphthalene-2-carboxylate)

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
2.620305480666667

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9893572086945723

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
60.6015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion bis(2-naphthoate)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Zinc naphthenate

> <CAS>
12001-85-3

$$$$