Mrv0541 02241205422D          

 22 22  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1362

> <DATABASE_NAME>
t3db

> <SMILES>
COC(CNC(=O)C1=CC=CC=C1OCC(=O)O[Na])O[Hg]O

> <INCHI_IDENTIFIER>
InChI=1S/C12H14NO6.Hg.Na.H2O/c1-18-11(16)6-13-12(17)8-4-2-3-5-9(8)19-7-10(14)15;;;/h2-5,11H,6-7H2,1H3,(H,13,17)(H,14,15);;;1H2/q-1;+2;+1;/p-2

> <INCHI_KEY>
CGFDLNWSBILLGP-UHFFFAOYSA-L

> <FORMULA>
C12H14HgNNaO7

> <MOLECULAR_WEIGHT>
507.82

> <EXACT_MASS>
509.037422086

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.176575735854062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-[2-({2-[(hydroxymercurio)oxy]-2-methoxyethyl}carbamoyl)phenoxy]acetate

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.5050000000000001

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.661039222328881

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.041800624805507

> <JCHEM_PKA_STRONGEST_BASIC>
-1.26507286549446

> <JCHEM_POLAR_SURFACE_AREA>
103.32000000000001

> <JCHEM_REFRACTIVITY>
65.07690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-[2-({2-[(hydroxymercurio)oxy]-2-methoxyethyl}carbamoyl)phenoxy]acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1362

> <NAME>
Mersalyl acid

> <CAS>
486-67-9

> <SYNONYMS>
Diursal; Igrosin; Mercuramide; Mercurital; Mercusal; Mersalile; Mersalin; Mersalyl; Mersalyl acid sodium salt; Salurin; Salyrgan; Sodium mersalyl; Uragan

> <TYPES>
Mercury Compound; Organic Compound; Aromatic Hydrocarbon; Amine; Ether; Amide; Ester; Organometallic; Pollutant; Drug; Synthetic Compound

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