Mrv1909 02012020132D          

 31 32  0  0  0  0            999 V2000
    1.4531    0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242    0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242    1.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046    2.6171    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    1.7759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8822    1.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    0.1421    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    0.1421    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -2.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -3.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -2.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677   -1.7921    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4531   -0.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    3.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -0.7445    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.9039   -1.7490    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
  1 12  2  0  0  0  0
  3  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
 10 14  1  0  0  0  0
  5 10  2  0  0  0  0
  6  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  2  0  0  0  0
  9 15  2  0  0  0  0
 13 15  1  0  0  0  0
  9 11  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 11 29  1  0  0  0  0
M  CHG  4  16  -1  27  -1  30   1  31   1
M  END
> <DATABASE_ID>
DB13392

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].O[Hg]C1=C([O-])C(Br)=CC2=C1OC1=CC(=O)C(Br)=CC1=C2C1=CC=CC=C1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;/h1-7,24H,(H,25,26);;;;1H2/q;3*+1;/p-3

> <INCHI_KEY>
SQFDQLBYJKFDDO-UHFFFAOYSA-K

> <FORMULA>
C20H8Br2HgNa2O6

> <MOLECULAR_WEIGHT>
750.65

> <EXACT_MASS>
749.818928236

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.944227911550364

> <JCHEM_AVERAGE_POLARIZABILITY>
42.76480929843177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3H-xanthen-5-yl]mercurol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.074499999999999

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.771176537946415

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.612430805347035

> <JCHEM_PKA_STRONGEST_BASIC>
-1.96782348551242

> <JCHEM_POLAR_SURFACE_AREA>
109.72000000000001

> <JCHEM_REFRACTIVITY>
142.01300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3aS,4R,10aS)-2-amino-5,10,10-trihydroxy-6-imino-1H,3aH,4H,8H,9H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13392

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Merbromin

> <SYNONYMS>
Merbromin; Merbromina; Merbromine; Merbrominum; Mercurochrome

> <INTERNATIONAL_BRANDS>
Mercurochrome

$$$$