Mrv1909 11262014232D          

 23 26  0  0  0  0            999 V2000
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   -0.0021    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090   -0.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    1.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1313    1.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1313   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    2.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    2.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -0.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    1.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1313   -2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
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 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 15 10  1  0  0  0  0
  5  8  1  0  0  0  0
 11  6  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15945

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=NC2=C(C(O)=C1)C1=NC3=CC=CC=C3OC1=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H8N2O5/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)

> <INCHI_KEY>
OKPNYGAWTYOBFZ-UHFFFAOYSA-N

> <FORMULA>
C16H8N2O5

> <MOLECULAR_WEIGHT>
308.249

> <EXACT_MASS>
308.043321366

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9430313629456029

> <JCHEM_AVERAGE_POLARIZABILITY>
29.497152682550073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
-0.11574793694266124

> <ALOGPS_LOGS>
-3.38

> <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>
109.08000000000001

> <JCHEM_REFRACTIVITY>
81.43430000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
catalin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15945

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pirenoxine

> <SYNONYMS>
Pirenoxina; Pirenoxine; Pirenoxinum

> <SALTS>
Pirenoxine sodium

$$$$