Mrv0541 05041405502D          

 23 20  0  0  0  0            999 V2000
    0.6674    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.2169    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.1237    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688   -0.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889    0.2169    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.5801    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5001   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251   -0.5678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2452    0.2169    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.4873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.7027    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.0246   -2.9195    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    5.2639   -2.9195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  2  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  2  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
M  CHG  5   5  -1  10  -1  15  -1  20  -1  21   4
M  END
> <DATABASE_ID>
DB03840

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[Cu+4].[N-]1C=CN=C1.[N-]1C=CN=C1.[N-]1C=CN=C1.[N-]1C=CN=C1

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

> <INCHI_KEY>
QHMVDLPUUJNKGZ-UHFFFAOYSA-N

> <FORMULA>
C12H16CuN8O2

> <MOLECULAR_WEIGHT>
367.854

> <EXACT_MASS>
367.069222875

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.48109834624903136

> <JCHEM_AVERAGE_POLARIZABILITY>
6.181102144648499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda4-copper(4+) tetrakis(1H-imidazol-1-ide) dihydrate

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.145224207

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.396939092733913

> <JCHEM_PKA_STRONGEST_BASIC>
6.967149345274132

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
19.622999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03840

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01866

> <DRUG_GROUPS>
experimental

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

$$$$