Mrv0541 02231214452D          

 15 17  0  0  0  0            999 V2000
    2.1442   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4297   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6451   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    0.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    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  8  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7 11  1  0  0  0  0
 11  8  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00526

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1O[Pt]2(N[C@@H]3CCCC[C@H]3N2)OC1=O

> <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/t5-,6-;;/m1../s1

> <INCHI_KEY>
InChIKey=DWAFYCQODLXJNR-BNTLRKBRSA-L

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.28782890841022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
395.044481331

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O4Pt

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
1.7283999999999995

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
395.276

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.880624087066288

> <JCHEM_POLAR_SURFACE_AREA>
76.66

> <JCHEM_REFRACTIVITY>
65.921

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxaliplatin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00526

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Oxaliplatin

> <SYNONYMS>
Diaminocyclohexane Oxalatoplatinum; L-OHP; Oxalatoplatin; Oxalatoplatinum

> <BRANDS>
Eloxatin

$$$$