Mrv2304 07132316032D          

 11 12  0  0  0  0            999 V2000
    1.7868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0723   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2877   -0.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    0.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.0000    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -0.6673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    0.5733    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  8  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
DBMET03684

> <DATABASE_NAME>
drugbank

> <SMILES>
[OH2+][Pt]1(Cl)N[C@@H]2CCCC[C@H]2N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2.ClH.H2O.Pt/c7-5-3-1-2-4-6(5)8;;;/h5-8H,1-4H2;1H;1H2;/q-2;;;+4/p-1/t5-,6-;;;/m1.../s1

> <INCHI_KEY>
KXTZZBHWVMCUAH-SKSSAGQDSA-M

> <FORMULA>
C6H14ClN2OPt

> <MOLECULAR_WEIGHT>
360.72

> <EXACT_MASS>
360.043709

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.000084254714634

> <JCHEM_AVERAGE_POLARIZABILITY>
19.411812934748255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3aR,7aR)-2-chloro-octahydrocyclohexa[d]1,3-diaza-2-platinacyclopentan-2-yl]oxidanium

> <JCHEM_LOGP>
0.44530000000000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.413925814655945

> <JCHEM_PKA_STRONGEST_BASIC>
12.097023352264797

> <JCHEM_POLAR_SURFACE_AREA>
37.65

> <JCHEM_REFRACTIVITY>
74.1888

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(3aR,7aR)-2-chloro-octahydrocyclohexa[d]1,3-diaza-2-platinacyclopentan-2-yl]oxidanium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET03684

> <NAME>
Monoaquo DACH platinum

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