Mrv0541 02231216452D          

 15 18  0  0  1  0            999 V2000
   -0.1834    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580    2.2546    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0427    1.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    2.2970    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.6120    1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -0.1238    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.1706    0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -0.1663    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.6013    0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066    1.0654    0.0000 Cu  0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 15 13  1  1  0  0  0
  3 15  1  0  0  0  0
  6 15  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03189

> <DATABASE_NAME>
drugbank

> <SMILES>
C1C[N@@]2CCC[N@]3CC[N@@]4CCC[N@@]1[Cu]234

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h1-10H2;/q-4;+4

> <INCHI_KEY>
InChIKey=XPVUWNNWLZFNKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.91165981757095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
259.098397739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20CuN4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,8S,11S)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecane

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-1.2981999999999996

> <ALOGPS_LOGS>
0.49

> <JCHEM_MASS>
259.839

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.304735324174983

> <JCHEM_POLAR_SURFACE_AREA>
12.96

> <JCHEM_REFRACTIVITY>
57.42840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.99e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cu-cyclam

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03189

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cu-Cyclam

$$$$