Mrv0541 02231217582D          

 11  7  0  0  0  0            999 V2000
    4.0507    4.2545    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    3.3362    4.6670    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.7652    4.6670    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.4080    0.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6934    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  3   1   2   2  -1   3  -1
M  END
> <DATABASE_ID>
DB04874

> <DATABASE_NAME>
drugbank

> <SMILES>
N.[Cl-].[Cl-].[Pt++].CC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N.2ClH.H3N.Pt/c1-6-4-2-3-5-7-6;;;;/h2-5H,1H3;2*1H;1H3;/q;;;;+2/p-2

> <INCHI_KEY>
IIMIOEBMYPRQGU-UHFFFAOYSA-L

> <FORMULA>
C6H10Cl2N2Pt

> <MOLECULAR_WEIGHT>
376.147

> <EXACT_MASS>
374.986878193

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.06087101827192545

> <JCHEM_AVERAGE_POLARIZABILITY>
10.38540127893755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
platinum(2+) 2-methylpyridine amine dichloride

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
0.8869435579999998

> <ALOGPS_LOGS>
0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.8116853236678585

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
28.4926

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04874

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Picoplatin

> <SYNONYMS>
(SP-4-3)-Amminedichloro(2-methylpyridine)platinium; Picoplatin

$$$$