8359
  -OEChem-10051722273D

 17 18  0     0  0  0  0  0  0999 V2000
   -1.9652   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -2.5848    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    1.2035    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079    1.4102   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504   -0.5554   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    1.6196    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -1.1663   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -1.3606    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    1.0136    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -0.3777   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    0.6703   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    2.7039    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    2.4240    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8108   -2.2478   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.6248    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389   -0.8481   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11593

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TXJUTRJFNRYTHH-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$