Mrv1572011261519212D          

 21 21  0  0  0  0            999 V2000
    0.7440    2.2661    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -1.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334   -0.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    0.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171   -0.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -1.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502    3.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -0.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132   -1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -1.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4171   -3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4233   -1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 19  2  0  0  0  0
  6 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09338

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1

> <INCHI_KEY>
HQRSUIDICNOLPX-UHFFFAOYSA-M

> <FORMULA>
C13H17HgNO6

> <MOLECULAR_WEIGHT>
483.87

> <EXACT_MASS>
485.07623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.57628166568179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{[3-(hydroxymercurio)-2-methoxypropyl]carbamoyl}phenoxy)acetic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
-0.7384000000000001

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.114327432542591

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.243633084197571

> <JCHEM_PKA_STRONGEST_BASIC>
-1.26044946378946

> <JCHEM_POLAR_SURFACE_AREA>
105.09

> <JCHEM_REFRACTIVITY>
69.75290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mersalyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09338

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mersalyl

> <SYNONYMS>
Acidum mersalylicum; Mersal

> <SALTS>
Mersalyl sodium

$$$$