534
  Mrv0541 02231214452D          

 11 10  0  0  1  0            999 V2000
    3.1019    0.8631    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    1.6063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2456    0.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    0.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -0.9442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1260   -1.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887    1.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00534

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(CNC(N)=O)C[Hg]Cl

> <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

> <INCHI_KEY>
BJFGVYCULWBXKF-UHFFFAOYSA-M

> <FORMULA>
C5H11ClHgN2O2

> <MOLECULAR_WEIGHT>
367.2

> <EXACT_MASS>
368.021530917

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.421286534954889e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
18.418085156206367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(chloromercurio)-2-methoxypropyl]urea

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.8584000000000003

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.447456708629241

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8296842932800634

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
38.783

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00534

> <SECONDARY_ACCESSION_NUMBERS>
APRD00864

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Chlormerodrin

> <SYNONYMS>
{3-[(aminocarbonyl)amino]-2-methoxypropyl}chloromercury; 1-[3-(chloromercuri)-2-methoxypropyl]urea; Chlormerodrin; Chlormerodrina; Chlormerodrine; Chlormerodrinum

> <INTERNATIONAL_BRANDS>
Mercloran; Ormerdan

$$$$