Mrv0541 02231217132D          

 23 26  0  0  0  0            999 V2000
    1.8098    0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    1.2506    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    1.5548    1.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    0.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -0.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    1.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    2.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6944    2.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    2.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369    3.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    2.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    2.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    1.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    0.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  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
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 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
 14 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  CHG  1   2   2
M  END
> <DATABASE_ID>
DB03840

> <DATABASE_NAME>
drugbank

> <SMILES>
O[Cu++](O)(N1C=CN=C1)(N1C=CN=C1)(N1C=CN=C1)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/4C3H3N2.Cu.2H2O/c4*1-2-5-3-4-1;;;/h4*1-3H;;2*1H2/q4*-1;+8;;/p-2

> <INCHI_KEY>
InChIKey=VETHGFFXZOQEIU-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.40184057904665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
365.053572811

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C12H14CuN8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dihydroxytetrakis(1H-imidazol-1-yl)copperbis(ylium)

> <JCHEM_LOGP>
-2.724

> <JCHEM_MASS>
365.838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.981914141705555

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.375101443275717

> <JCHEM_PKA_STRONGEST_BASIC>
6.6758010082664025

> <JCHEM_POLAR_SURFACE_AREA>
111.74

> <JCHEM_REFRACTIVITY>
83.6232

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dihydroxytetrakis(imidazol-1-yl)copperbis(ylium)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03840

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetra(Imidazole)Diaquacopper (Ii)

$$$$