Mrv0541 02231218032D          

 19 13  0  0  0  0            999 V2000
    2.5864    4.8919    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    5.6063    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.9989    4.1774    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.3009    5.3044    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8720    4.4794    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0154    4.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    5.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0411   11.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3524    6.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0411   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557   10.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267   10.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557    9.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267    9.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0411    9.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    4.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  5   1   4   2  -1   3  -1   4  -1   5  -1
M  END
> <DATABASE_ID>
DB04996

> <DATABASE_NAME>
drugbank

> <SMILES>
N.[Cl-].[Cl-].[Pt+4].CC([O-])=O.CC([O-])=O.NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13N.2C2H4O2.2ClH.H3N.Pt/c7-6-4-2-1-3-5-6;2*1-2(3)4;;;;/h6H,1-5,7H2;2*1H3,(H,3,4);2*1H;1H3;/q;;;;;;+4/p-4

> <INCHI_KEY>
CKNPWBAXEKSCRG-UHFFFAOYSA-J

> <FORMULA>
C10H22Cl2N2O4Pt

> <MOLECULAR_WEIGHT>
500.283

> <EXACT_MASS>
499.060437065

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996492442564873

> <JCHEM_AVERAGE_POLARIZABILITY>
12.440482186522917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
platinum(4+) cyclohexanamine diacetate amine dichloride

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.1738116663333336

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.454842850802967

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
30.932999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04996

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Satraplatin

> <SYNONYMS>
Satraplatin

$$$$