1275
  Mrv1909 09261921362D          

 11 12  0  0  0  0            999 V2000
    3.9853    1.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    0.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714   -0.7405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  1  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02815

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NN=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)

> <INCHI_KEY>
IJAPPYDYQCXOEF-UHFFFAOYSA-N

> <FORMULA>
C8H6N2O

> <MOLECULAR_WEIGHT>
146.149

> <EXACT_MASS>
146.048012821

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.05148350948995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.9898889276666667

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.029208820378912

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0690680312152707

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
42.177499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02815

> <NAME>
Phthalazinone

> <UNII>
463ZJB0EI2

$$$$