Mrv1718006211812302D          

 38 32  0  0  0  0            999 V2000
   -6.7841    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3551    2.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    1.2729    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -7.3071    2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6571    1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696    1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    1.2729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.4821    2.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.0789    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3644    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071    3.0789    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.4196    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6571    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946    2.3644    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8321    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758   -0.8250    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -6.9633   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7258   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -1.5394    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.5508   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -2.0753    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4830   -2.9003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4830   -1.2503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -2.0753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -2.0753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821    1.2729    0.0000 Cu  0  3  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  3  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  3  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  3  0  0  0  0
 23 21  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 30 25  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  3  0  0  0  0
 31 29  1  0  0  0  0
 32 28  1  0  0  0  0
 32 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 33  1  0  0  0  0
 37 33  1  0  0  0  0
M  CHG  8   3  -1   7   1  11  -1  15   1  19  -1  23   1  27  -1  31   1
M  CHG  2  33  -1  38   1
M  END
> <DATABASE_ID>
DB14106

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cu+].F[B-](F)(F)F.COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-].COC(C)(C)C[N+]#[C-]

> <INCHI_IDENTIFIER>
InChI=1S/4C6H11NO.BF4.Cu/c4*1-6(2,8-4)5-7-3;2-1(3,4)5;/h4*5H2,1-2,4H3;;/q;;;;-1;+1

> <INCHI_KEY>
WJRFSUVOHUMYAO-UHFFFAOYSA-N

> <FORMULA>
C24H44BCuF4N4O4

> <MOLECULAR_WEIGHT>
602.99

> <EXACT_MASS>
602.268772

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
12.699504207203661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda1-copper(1+) tetrakis(1-isocyano-2-methoxy-2-methylpropane) tetrafluoroboranuide

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
-1.308232818542612

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.143754250664134

> <JCHEM_PKA_STRONGEST_BASIC>
-4.182988978399634

> <JCHEM_POLAR_SURFACE_AREA>
13.59

> <JCHEM_REFRACTIVITY>
41.612100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lambda1-copper(1+) tetrakis(1-isocyano-2-methoxy-2-methylpropane) tetrafluoroborate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14106

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tetrakis(2-methoxyisobutylisocyanide)copper(I) tetrafluoroborate

> <SYNONYMS>
Cardio-spect; Tetrakis (2-methoxyisobutyl isonitrile) copper (I) tetrafluoroborate

> <PRODUCTS>
Cardiolite; Kit for the Preparation of Technetium Tc99m Sestamibi; Sestamibi; Technetium Tc 99m Sestamibi

$$$$