Mrv1572004121616572D          

 12 13  0  0  0  0            999 V2000
    1.0770   -0.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -1.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    1.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -1.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -0.8278    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  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  6  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
  4  6  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11593

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC2=CC=CC=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)

> <INCHI_KEY>
TXJUTRJFNRYTHH-UHFFFAOYSA-N

> <FORMULA>
C8H5NO3

> <MOLECULAR_WEIGHT>
163.132

> <EXACT_MASS>
163.026943025

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.502444610266723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dihydro-1H-3,1-benzoxazine-2,4-dione

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.4761081816666666

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.395175589015704

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3825426525354185

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
41.8263

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1H-3,1-benzoxazine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11593

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Isatoic anhydride

> <SYNONYMS>
1,2-dihydro-3,1-benzoxazine-2,4-dione; 1h-benz(d)(1,3)oxazine-2,4-dione; 2,4-dioxo-1,2-dihydro-4h-3,1-benzoxazine; 2h-3,1-benzoxazine-2,4(1h)-dione; 3,1-benzoxazine-2,4(1h)-dione; Isatoic acid anhydride; N-carboxyanthranilic anhydride

$$$$