Mrv0541 02241205422D          

 25 25  0  0  0  0            999 V2000
    2.1904    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    0.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0288    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0202    1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    2.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132    1.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.0724    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -0.4849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339   -0.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -1.3099    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1357

> <DATABASE_NAME>
t3db

> <SMILES>
COC(CNC(=O)C1CCC(C)(C(O)=O)C1(C)C)C[Hg]SCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24NO4.C2H4O2S.Hg/c1-9(19-5)8-15-11(16)10-6-7-14(4,12(17)18)13(10,2)3;3-2(4)1-5;/h9-10H,1,6-8H2,2-5H3,(H,15,16)(H,17,18);5H,1H2,(H,3,4);/q;;+1/p-1

> <INCHI_KEY>
JGMQLDDGSMLGDU-UHFFFAOYSA-M

> <FORMULA>
C16H27HgNO6S

> <MOLECULAR_WEIGHT>
562.04

> <EXACT_MASS>
563.126533895

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.81151340623927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3-{[(carboxymethyl)sulfanyl]mercurio}-2-methoxypropyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.0928999999999998

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9664871617174646

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.329140665454262

> <JCHEM_PKA_STRONGEST_BASIC>
0.6866586023660176

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
89.91059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mercaptomerin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1357

> <NAME>
Mercaptomerin

> <CAS>
20223-84-1

> <SYNONYMS>
Diucardyn; Diucardyn sodium; Letorin; Mercaptomerin sodium; Mercaptomerin soidum; Mercaptomerine sodique; Sodium mercaptomerin; Thiomerin sodium

> <TYPES>
Mercury Compound; Organic Compound; Amine; Ether; Amide; Organometallic; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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