Mrv1718004171811012D          

 26 27  0  0  0  0            999 V2000
   -0.0537   -1.8313    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
   -0.1494    1.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629   -0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5616   -0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3265    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1172   -0.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616   -1.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889    0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717   -1.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -1.6581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9875    0.2599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8822    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -1.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  3   1   2  19  -1  20  -1
M  END
> <DATABASE_ID>
DB13830

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cu++].CC(=O)C1C(=O)C=C2OC3=C(C(C)=O)C([O-])=C(C)C([O-])=C3C2(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7.Cu/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24;/h5,11,22-23H,1-4H3;/q;+2/p-2

> <INCHI_KEY>
BJKWDVRCNOATJS-UHFFFAOYSA-L

> <FORMULA>
C18H14CuO7

> <MOLECULAR_WEIGHT>
405.849

> <EXACT_MASS>
405.003551

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.12350115082495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
copper(2+) 6,12-diacetyl-1,4-dimethyl-11,13-dioxo-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9-tetraene-3,5-bis(olate)

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.389541400333333

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.612090569923556

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.473445225506279

> <JCHEM_PKA_STRONGEST_BASIC>
-5.044774996074257

> <JCHEM_POLAR_SURFACE_AREA>
123.63

> <JCHEM_REFRACTIVITY>
109.6478

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) 6,12-diacetyl-1,4-dimethyl-11,13-dioxo-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,9-tetraene-3,5-bis(olate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13830

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Copper usnate

$$$$