Mrv1572004221605322D          

 13 10  0  0  0  0            999 V2000
   -0.1670   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5981    0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296    1.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    0.3145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4228    0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    1.1473    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7421    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1840    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.9135    0.2929    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
M  CHG  5   8  -1  10  -1  11  -1  12  -1  13   4
M  END
> <DATABASE_ID>
CHEM019222

> <DATABASE_NAME>
chemdb

> <SMILES>
[NH2-].[NH2-].[Pt+4].[O-]C(=O)C1(CCC1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O4.2H2N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H2;/q;2*-1;+4/p-2

> <INCHI_KEY>
YAYRGNWWLMLWJE-UHFFFAOYSA-L

> <FORMULA>
C6H10N2O4Pt

> <MOLECULAR_WEIGHT>
369.24

> <EXACT_MASS>
369.028849

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
12.208762666512607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
platinum(4+) ion cyclobutane-1,1-dicarboxylate diazanide

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.7487260743333335

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.294305464138962

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4844167684008567

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
52.536300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
platinum(4+) ion cyclobutane-1,1-dicarboxylate diazanide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Carboplatin

> <CAS>
41575-94-4

$$$$