Mrv1572004221604242D          

 21 21  0  0  0  0            999 V2000
    0.3106    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664    0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4310    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008    0.7565    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185   -0.9377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    1.5984    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -1.8111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727    0.1498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -0.6465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -0.1257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883    1.3644    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3573   -1.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    2.1645    0.0000 Hg  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 20 19  1  0  0  0  0
M  CHG  2  17  -1  21   1
M  RAD  1  19   2
M  END
> <DATABASE_ID>
CHEM017983

> <DATABASE_NAME>
chemdb

> <SMILES>
[Hg+].[CH2]C.[O-]C1=NC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H3Cl6NO2.C2H5.Hg/c10-3-4(11)8(13)2-1(5(17)16-6(2)18)7(3,12)9(8,14)15;1-2;/h1-2H,(H,16,17,18);1H2,2H3;/q;;+1/p-1

> <INCHI_KEY>
HTCXJNNIWILFQQ-UHFFFAOYSA-M

> <FORMULA>
C11H7Cl6HgNO2

> <MOLECULAR_WEIGHT>
598.47

> <EXACT_MASS>
596.831438

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
27.53484765501259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
mercury(1+) ion ethyl 1,7,8,9,10,10-hexachloro-5-oxo-4-azatricyclo[5.2.1.0²,⁶]deca-3,8-dien-3-olate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
2.7999038276666663

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.877634434314206

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.259487074957867

> <JCHEM_PKA_STRONGEST_BASIC>
-6.021999380314472

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
81.39139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mercury(1+) ion ethyl 1,7,8,9,10,10-hexachloro-5-oxo-4-azatricyclo[5.2.1.0²,⁶]deca-3,8-dien-3-olate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethyl(4,5,6,7,8,8-hexachloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)mercury

> <CAS>
2597-93-5

$$$$