Mrv2304 09282319492D          

 14 14  0  0  0  0            999 V2000
   -2.3717    0.1269    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.2284    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -0.4125    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.6573   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4860    0.4125    0.0000 C   0  0  0  0  0  0  0  0  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
M  CHG  2   1   1   8  -1
M  END
> <DATABASE_ID>
DBSALT003468

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].NC1=C2C(=O)N[N-]C(=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O2.Na/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12;/h1-3H,(H4,9,10,11,12,13);/q;+1/p-1

> <INCHI_KEY>
RVJVDCVIJCBUTH-UHFFFAOYSA-M

> <FORMULA>
C8H6N3NaO2

> <MOLECULAR_WEIGHT>
199.145

> <EXACT_MASS>
199.03577073

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.021676498782548

> <JCHEM_AVERAGE_POLARIZABILITY>
15.872720871052374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 5-amino-1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-ide

> <JCHEM_LOGP>
-0.06356058999999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.205793821901214

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.210413757593857

> <JCHEM_PKA_STRONGEST_BASIC>
1.6158741989868919

> <JCHEM_POLAR_SURFACE_AREA>
81.42000000000002

> <JCHEM_REFRACTIVITY>
46.51520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium 5-amino-1,4-dioxo-2,3-dihydrophthalazin-2-ide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003468

> <NAME>
Sodium luminolate

> <DRUG_DRUGBANK_ID>
DB18536

> <DRUG_NAME>
Luminol

> <CAS_NUMBER>
20666-12-0

> <UNII>
KFG2PZR7UX

$$$$