Mrv2104 02172208052D          

 16 17  0  0  0  0            999 V2000
   -3.9295   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  2  0  0  0  0
 13  1  1  0  0  0  0
 13  6  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002298

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC)C2=C(NC(=O)C(O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C10H11NO5/c1-14-6-4-3-5-7(8(6)15-2)16-10(13)9(12)11-5/h3-4,10,13H,1-2H3,(H,11,12)

> <INCHI_KEY>
QGQDJHMEMSIGMY-UHFFFAOYNA-N

> <FORMULA>
C10H11NO5

> <MOLECULAR_WEIGHT>
225.2

> <EXACT_MASS>
225.063722458

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009997434810548372

> <JCHEM_AVERAGE_POLARIZABILITY>
21.18727293779267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-7,8-dimethoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.15053172199999978

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.828790259264304

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.007188568237554

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5176028287809915

> <JCHEM_POLAR_SURFACE_AREA>
77.02000000000001

> <JCHEM_REFRACTIVITY>
54.94990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-7,8-dimethoxy-2,4-dihydro-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$