Mrv0541 02231216042D          

 38 46  0  0  1  0            999 V2000
   -0.2318   -5.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1881   -6.4950    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8011   -5.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -6.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988   -5.6456    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0271   -4.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401   -4.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685   -3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838   -3.2247    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
   -2.0708   -3.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2862   -3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -4.0741    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8448   -4.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -4.8599    0.0000 Cu  0  0  2  0  0  0  0  0  0  0  0  0
   -2.5122   -2.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -1.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6264   -1.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -0.5915    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    0.1851   -0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    1.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    1.8293    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.0977    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    1.7868    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.1084    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -0.6340    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.1958   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    0.5977    0.0000 Cu  0  0  1  0  0  0  0  0  0  0  0  0
   -0.3299   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -2.7151    0.0000 C   0  0  0  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  0  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
 10 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 22 35  1  0  0  0  0
 36 33  1  6  0  0  0
 22 36  1  0  0  0  0
 26 36  1  0  0  0  0
 29 36  1  0  0  0  0
 20 37  1  0  0  0  0
 37 38  2  0  0  0  0
 17 38  1  0  0  0  0
M  CHG  2  10   1  22   1
M  END
> <DATABASE_ID>
DB02250

> <DATABASE_NAME>
drugbank

> <SMILES>
C(C1=CC=C(C[N@+]23CC[N@@]4CCC[N@]5CC[N@](CCC2)[Cu@@]345)C=C1)[N@+]12CC[N@@]3CCC[N@]4CC[N@](CCC1)[Cu@@]234

> <INCHI_IDENTIFIER>
InChI=1S/C28H48N8.2Cu/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;;/h5-8H,1-4,9-26H2;;/q-6;2*+4

> <INCHI_KEY>
InChIKey=FXKCQEUBRKEWMQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
62.86635396688132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
622.259395734

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C28H48Cu2N8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,8S,11S,15R)-1-({4-[(1S,4S,8S,11S,15R)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecan-1-ium-1-ylmethyl]phenyl}methyl)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecan-1-ium

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-7.14434838294349

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MASS>
623.826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.621815853329096

> <JCHEM_PKA_STRONGEST_BASIC>
5.407013267791988

> <JCHEM_POLAR_SURFACE_AREA>
19.440000000000005

> <JCHEM_REFRACTIVITY>
151.41739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cu-bicyclam

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02250

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cu-Bicyclam

$$$$