Mrv1652312081619472D          

 27 24  0  0  0  0            999 V2000
   -4.4910   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2041   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9393    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    0.2357    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4398   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1543    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5832    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2977   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0122    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7267   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1556   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8701    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5845   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2990    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5845   -0.9519    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0827    0.6482    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  3  13  -1  26  -1  27   2
M  END
> <DATABASE_ID>
DBSALT001529

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C11H20O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11(12)13;/h2*2H,1,3-10H2,(H,12,13);/q;;+2/p-2

> <INCHI_KEY>
YMCOHQVWOBMDCZ-UHFFFAOYSA-L

> <FORMULA>
C22H38O4Zn

> <MOLECULAR_WEIGHT>
431.92

> <EXACT_MASS>
430.206152

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
22.31864770112468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
zinc(2+) ion bis(undec-10-enoate)

> <ALOGPS_LOGP>
7.01

> <JCHEM_LOGP>
3.7297514663333335

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
64.9598

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion bis(undec-10-enoate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001529

> <NAME>
Zinc undecylenate

> <DRUG_DRUGBANK_ID>
DB11117

> <DRUG_NAME>
Undecylenic acid

> <CAS_NUMBER>
557-08-4

> <UNII>
388VZ25DUR

$$$$