Mrv1909 05092101442D          

 11  9  0  0  0  0            999 V2000
   -2.4782    0.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -0.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    0.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -1.2259    0.0000 Hg  0  3  0  0  0  0  0  0  0  0  0  0
    0.3864    0.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782    1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780   -0.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780   -1.0603    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  1  0  0  0  0
M  CHG  2   6   1  11  -1
M  ISO  1   6 197
M  END
> <DATABASE_ID>
DB09406

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].COC(C[197Hg+])CNC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11N2O2.ClH.Hg/c1-4(9-2)3-7-5(6)8;;/h4H,1,3H2,2H3,(H3,6,7,8);1H;/q;;+1/p-1/i;;1-4

> <INCHI_KEY>
BJFGVYCULWBXKF-WUYZZQIKSA-M

> <FORMULA>
C5H11ClHgN2O2

> <MOLECULAR_WEIGHT>
363.57

> <EXACT_MASS>
363.0181006

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999722583405

> <JCHEM_AVERAGE_POLARIZABILITY>
15.440442461540087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(197Hg)mercuriylium-2-methoxypropyl]urea chloride

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.0928999999999998

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.534535822040379

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8335658330504017

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
32.5363

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Pam2CSK4

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09406

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Chlormerodrin Hg-197

> <SYNONYMS>
Chlormerodrin (197Hg); Chlormerodrin Hg 197; Chlormerodrin Hg-197; Chlormerodrin, Hg-197

$$$$