Mrv1909 12072013372D          

 24 26  0  0  0  0            999 V2000
    3.0365    2.1656    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -0.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -1.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.9281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    0.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    1.7531    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5358    1.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.5469    0.0000 O   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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 15  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 20  1  0  0  0  0
  4 23  2  0  0  0  0
 16 24  1  0  0  0  0
M  CHG  2   1   1  22  -1
M  END
> <DATABASE_ID>
DBSALT003106

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].OC1=C2C(=NC(=C1)C([O-])=O)C(=O)C=C1OC3=C(C=CC=C3)N=C21

> <INCHI_IDENTIFIER>
InChI=1S/C16H8N2O5.Na/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12;/h1-6H,(H,18,19)(H,21,22);/q;+1/p-1

> <INCHI_KEY>
HDQXPMXHXZNPKE-UHFFFAOYSA-M

> <FORMULA>
C16H7N2NaO5

> <MOLECULAR_WEIGHT>
330.231

> <EXACT_MASS>
330.02526561

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9684767104687741

> <JCHEM_AVERAGE_POLARIZABILITY>
28.981341048783683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 4-hydroxy-12-oxo-12H-10-oxa-1,5-diazatetraphene-2-carboxylate

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
-0.11574793694266124

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.99180508917815

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7856035363388401

> <JCHEM_PKA_STRONGEST_BASIC>
6.019598092165852

> <JCHEM_POLAR_SURFACE_AREA>
111.91000000000001

> <JCHEM_REFRACTIVITY>
92.2714

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorobutanol hemihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003106

> <NAME>
Pirenoxine sodium

> <DRUG_DRUGBANK_ID>
DB15945

> <DRUG_NAME>
Pirenoxine

> <CAS_NUMBER>
51410-30-1

> <UNII>
95JU7URF64

$$$$