EMT
  Mrv0541 02231216252D          

 13 13  0  0  0  0            999 V2000
    1.0504   -0.3957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    0.4293    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -2.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930    0.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359    0.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02731

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[Hg]SC1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1

> <INCHI_KEY>
HXQVQGWHFRNKMS-UHFFFAOYSA-M

> <FORMULA>
C9H10HgO2S

> <MOLECULAR_WEIGHT>
382.83

> <EXACT_MASS>
384.010775858

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995842367067216

> <JCHEM_AVERAGE_POLARIZABILITY>
21.078254797521716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-carboxyphenyl)sulfanyl](ethyl)mercury

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.3533999999999997

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.619026745143535

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
48.98720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02731

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01342

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethylmercurithiosalicylic acid

> <SYNONYMS>
[(o-carboxyphenyl)thio]ethylmercury; 2-(ethylmercuri-thio)-benzoic acid; 2-(ethylmercuriothio)benzoic acid

> <INTERNATIONAL_BRANDS>
Elcide; Merseptyl

$$$$