Mrv0541 05041405502D          

 23 26  0  0  0  0            999 V2000
   -0.2628    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    5.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    3.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    2.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071    4.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    3.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    3.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    2.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    4.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    2.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    3.4327    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    3.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    1.3382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    5.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    2.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    3.3465    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7771    2.6077    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5222    4.2173    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5841    3.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.0458    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.2251    2.8196    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
 14  1  1  0  0  0  0
 14  9  1  0  0  0  0
 15  2  1  0  0  0  0
 15 10  1  0  0  0  0
 16  3  1  0  0  0  0
 16 11  1  0  0  0  0
 17  4  1  0  0  0  0
 17 12  1  0  0  0  0
 18  5  1  0  0  0  0
 18  9  2  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 19 10  2  0  0  0  0
 19 13  1  0  0  0  0
 20  7  1  0  0  0  0
 20 11  2  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 13  1  0  0  0  0
 23 13  1  0  0  0  0
M  CHG  6  13  -4  18   1  19   1  20   1  22   1  23   1
M  END
> <DATABASE_ID>
DB04231

> <DATABASE_NAME>
drugbank

> <SMILES>
[OH2+][Cu-4]([OH2+])([N]1=CNC=C1)([N+]1=CNC=C1)([N+]1=CNC=C1)[N+]1=CNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/4C3H4N2.Cu.2H2O/c4*1-2-5-3-4-1;;;/h4*1-3H,(H,4,5);;2*1H2/q;;;;+1;;

> <INCHI_KEY>
HBZDUNQUBNOQIC-UHFFFAOYSA-N

> <FORMULA>
C12H20CuN8O2

> <MOLECULAR_WEIGHT>
371.886

> <EXACT_MASS>
371.100523003

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.711320005102124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(1H-imidazol-3-ium-3-yl)(3H-1lambda4-imidazol-1-yl)dioxidaniumylcoppertetrauide

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_POLAR_SURFACE_AREA>
117.43

> <JCHEM_REFRACTIVITY>
109.6885

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04231

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01867

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetra(imidazole)diaquacopper (I)

$$$$