Mrv1718003241819032D          

 41 39  0  0  0  0            999 V2000
   -4.3936   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9647   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8226    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2515    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.6792    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8226    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5358    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -0.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371    0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226    1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5371    1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2515    1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660    1.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    0.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081   -0.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    0.7311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9660    1.2375    0.0000 Hg  0  3  0  0  0  0  0  0  0  0  0  0
   -4.5800   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  2  0  0  0  0
 13  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  4  0  0  0
 16 15  2  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  2  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22 10  1  0  0  0  0
 22 13  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  2  0  0  0  0
 32 31  1  0  0  0  0
 33 27  2  0  0  0  0
 33 28  1  0  0  0  0
 34 29  2  0  0  0  0
 34 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 25  1  0  0  0  0
 37 26  1  0  0  0  0
 37 31  1  0  0  0  0
 38 35  2  0  0  0  0
 39 32  1  0  0  0  0
 39 35  1  0  0  0  0
M  CHG  2  18  -1  40   1
M  RAD  1   1   2
M  END
> <DATABASE_ID>
DB09364

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[Hg+].CCN(CC)CCOC(=O)C1=CC=C(N)C=C1.[CH2]C(CN=C(O)C1=CC=CC=C1OCC([O-])=O)OCCOC

> <INCHI_IDENTIFIER>
InChI=1S/C15H20NO6.C13H20N2O2.Hg.H2O/c1-11(21-8-7-20-2)9-16-15(19)12-5-3-4-6-13(12)22-10-14(17)18;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;;/h3-6,11H,1,7-10H2,2H3,(H,16,19)(H,17,18);5-8H,3-4,9-10,14H2,1-2H3;;1H2/q;;+1;/p-1

> <INCHI_KEY>
XRCLWOYOVQUZLE-UHFFFAOYSA-M

> <FORMULA>
C28H41HgN3O9

> <MOLECULAR_WEIGHT>
764.24

> <EXACT_MASS>
765.254923

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
31.95899706579593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
mercury(1+) 2-(diethylamino)ethyl 4-aminobenzoate 3-({[2-(carboxymethoxy)phenyl](hydroxy)methylidene}amino)-2-(2-methoxyethoxy)propyl hydrate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.8336599898303191

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.691610609975078

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.994734376611571

> <JCHEM_PKA_STRONGEST_BASIC>
3.707157651809504

> <JCHEM_POLAR_SURFACE_AREA>
100.41000000000001

> <JCHEM_REFRACTIVITY>
89.12230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mercury(1+) 3-({[2-(carboxymethoxy)phenyl](hydroxy)methylidene}amino)-2-(2-methoxyethoxy)propyl procaine hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09364

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Procaine merethoxylline

> <SYNONYMS>
Merethoxylline procaine

$$$$