Mrv1652301121721432D          

 20 18  0  0  0  0            999 V2000
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  CHG  4  12  -1  18  -1  19   1  20   1
M  END
> <DATABASE_ID>
DBSALT002152

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[S-]CCNC(=O)C1=CC(=CC=C1)C(=O)NCC[S-]

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O2S2.2Na/c15-11(13-4-6-17)9-2-1-3-10(8-9)12(16)14-5-7-18;;/h1-3,8,17-18H,4-7H2,(H,13,15)(H,14,16);;/q;2*+1/p-2

> <INCHI_KEY>
MCCQWWFYPPJJJP-UHFFFAOYSA-L

> <FORMULA>
C12H14N2Na2O2S2

> <MOLECULAR_WEIGHT>
328.36

> <EXACT_MASS>
328.02920861

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
30.126615094523842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
disodium [2-({3-[(2-sulfanidylethyl)carbamoyl]phenyl}formamido)ethyl]sulfanide

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.932598384

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.372301852075248

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.77027987467677

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6402977436327063

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
80.4424

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium [2-({3-[(2-sulfanidylethyl)carbamoyl]phenyl}formamido)ethyl]sulfanide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002152

> <NAME>
Emeramide Sodium

> <DRUG_DRUGBANK_ID>
DB12192

> <DRUG_NAME>
Emeramide

> <CAS_NUMBER>
439602-51-4

> <UNII>
E08TDQ7NT5

$$$$