Mrv1572004201615532D          

 23 24  0  0  0  0            999 V2000
    1.3099    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -0.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -0.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -1.3063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0535    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    0.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -0.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -1.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5954   -2.1312    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 17  2  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
M  CHG  3  11  -1  22  -1  23   2
M  END
> <DATABASE_ID>
CHEM016141

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cu++].[O-]C1=CC=CC2=C1N=CC=C2.[O-]C1=CC=CC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/2C9H7NO.Cu/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*1-6,11H;/q;;+2/p-2

> <INCHI_KEY>
YXLXNENXOJSQEI-UHFFFAOYSA-L

> <FORMULA>
C18H12CuN2O2

> <MOLECULAR_WEIGHT>
351.852

> <EXACT_MASS>
351.019476

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
14.482770538780045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
copper(2+) ion bis(quinolin-8-olate)

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
1.8273351496666665

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.357697226795183

> <JCHEM_PKA_STRONGEST_BASIC>
4.827847757000724

> <JCHEM_POLAR_SURFACE_AREA>
35.95

> <JCHEM_REFRACTIVITY>
52.5105

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
copper(2+) ion bis(quinolin-8-olate)

> <JCHEM_VEBER_RULE>
1

> <NAME>
Copper 8-hydroxyquinoline

> <CAS>
10380-28-6

$$$$