Mrv0541 02231215082D          
 
 13 12  0  0  0  0            999 V2000
   11.6665   -8.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499   -8.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8332   -8.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499   -7.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5336   -6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5336   -7.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9619   -7.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9619   -6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2086   -5.6886    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   10.8192   -7.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6768   -7.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9088   -6.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9505   -8.0578    0.0000 N   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
  5  6  1  0  0  0  0
  6  4  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3  4  1  0  0  0  0
  6 10  2  0  0  0  0
  4  1  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00958

> <DATABASE_NAME>
drugbank

> <SMILES>
N.N.O=C1O[Pt]OC(=O)C11CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2

> <INCHI_KEY>
InChIKey=OLESAACUTLOWQZ-UHFFFAOYSA-L

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.055097888564017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
371.044481331

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12N2O4Pt

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-dioxa-7-platinaspiro[3.5]nonane-5,9-dione diamine

> <JCHEM_LOGP>
1.0637

> <JCHEM_MASS>
371.254

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.640943692954232

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
29.006900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6,8-dioxa-7-platinaspiro[3.5]nonane-5,9-dione diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00958

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carboplatin

> <SYNONYMS>
CBDCA; cis-Diammine(1,1-cyclobutanedicarboxylato)platinum(II)

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