Mrv1572004061619502D          

 19 21  0  0  0  0            999 V2000
    1.7869   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    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
    1.0724    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2760   -1.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -1.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876    1.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    1.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.4125    0.0000 C   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
   -1.0024    0.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    0.8249    0.0000 O   0  0  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 11  1  6  0  0  0
  5  6  1  0  0  0  0
  6  8  1  1  0  0  0
  8 15  1  0  0  0  0
 15 11  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 18 14  2  0  0  0  0
 13 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00526

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][N]1([H])[C@@H]2CCCC[C@H]2[N]([H])([H])[Pt]11OC(=O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H14N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-6H,1-4,7-8H2;(H,3,4)(H,5,6);/q;;+2/p-2/t5-,6-;;/m1../s1

> <INCHI_KEY>
ZROHGHOFXNOHSO-BNTLRKBRSA-L

> <FORMULA>
C8H14N2O4Pt

> <MOLECULAR_WEIGHT>
397.294

> <EXACT_MASS>
397.060149

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.897307064487705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,7aR)-octahydro-2',5'-dioxaspiro[cyclohexa[d]1,3-diaza-2-platinacyclopentane-2,1'-cyclopentane]-3',4'-dione

> <ALOGPS_LOGP>
-0.47

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
85.82

> <JCHEM_REFRACTIVITY>
67.521

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxaliplatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00526

> <SECONDARY_ACCESSION_NUMBERS>
APRD00186

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Oxaliplatin

> <SYNONYMS>
Diaminocyclohexane Oxalatoplatinum; L-OHP; Oxalatoplatin; Oxalatoplatinum; Oxaliplatin; oxaliplatine; oxaliplatino; oxaliplatinum

> <PRODUCTS>
Act Oxaliplatin; Eloxatin; Oxaliplatin; Oxaliplatin Injection; Oxaliplatin Injection USP; Oxaliplatin Injection, USP; Oxaliplatin for Injection; PMS-oxaliplatin; Taro-oxaliplatin; Teva-oxaliplatin Injection

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