Mrv0541 09101416102D          

 17 15  0  0  1  0            999 V2000
    0.1429   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.0825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1429    0.3300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2860    0.3300    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.1429    1.1550    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.0984    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6859    1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9234    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -1.0717    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8609   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9700    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    0.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8574    0.7425    0.0000 H   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
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  6  8  1  6  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  2  0  0  0  0
  5 16  1  6  0  0  0
  6 17  1  1  0  0  0
M  CHG  5   7  -1   8  -1  11  -1  13  -1  15   4
M  END
> <DATABASE_ID>
T3D2674

> <DATABASE_NAME>
t3db

> <SMILES>
[Pt+4].[O-]C(=O)C([O-])=O.[H][C@@]1([NH-])CCCC[C@@]1([H])[NH-]

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-8H,1-4H2;(H,3,4)(H,5,6);/q-2;;+4/p-2

> <INCHI_KEY>
DWAFYCQODLXJNR-UHFFFAOYSA-L

> <FORMULA>
C8H12N2O4Pt

> <MOLECULAR_WEIGHT>
395.276

> <EXACT_MASS>
395.044481331

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
13.080570547165479

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
platinum(4+) ion (1R,2R)-cyclohexane-1,2-diaminide oxalate

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
-0.007973737333333194

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.985296744458648

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
30.636999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
platinum(4+) ion (1R,2R)-cyclohexane-1,2-diaminide oxalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2674

> <NAME>
Oxaliplatin

> <CAS>
61825-94-3

> <SYNONYMS>
Eloxatin; L-OHP

> <TYPES>
Organic Compound; Drug; Antineoplastic Agent; Metabolite; Synthetic Compound

$$$$