Mrv1909 12072015392D          

 22 22  0  0  0  0            999 V2000
   -1.2214    1.7862    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0160    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089    1.0716    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8089   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -1.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0464   -1.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5313   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -1.7862    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -0.3572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
  4 11  1  0  0  0  0
  6 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
  7 19  1  0  0  0  0
M  CHG  2   1   1  10  -1
M  END
> <DATABASE_ID>
DBSALT003113

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H11ClN2O5S.Na/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19;/h1-5,15H,6H2,(H,16,17)(H2,14,18,19);/q;+1/p-1

> <INCHI_KEY>
DLFCAVBMDSKMEY-UHFFFAOYSA-M

> <FORMULA>
C12H10ClN2NaO5S

> <MOLECULAR_WEIGHT>
352.72

> <EXACT_MASS>
351.9896646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996945189402325

> <JCHEM_AVERAGE_POLARIZABILITY>
28.95585512819327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoate

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.7484020586666662

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.830331077568495

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.251508024776027

> <JCHEM_PKA_STRONGEST_BASIC>
-1.521427462656208

> <JCHEM_POLAR_SURFACE_AREA>
125.46

> <JCHEM_REFRACTIVITY>
88.31129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levomethadone hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003113

> <NAME>
Furosemide sodium

> <DRUG_DRUGBANK_ID>
DB00695

> <DRUG_NAME>
Furosemide

> <CAS_NUMBER>
41733-55-5

> <UNII>
101EM454S7

$$$$