Mrv2104 02172208402D          

 18 19  0  0  1  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
    0.3572    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    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
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  7  1  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  1  0  0  0  0
 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002302

> <DATABASE_NAME>
phytohub

> <SMILES>
CON1C(=O)C(O)OC2=C1C=CC(OC)=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO6/c1-15-7-5-4-6-8(9(7)16-2)18-11(14)10(13)12(6)17-3/h4-5,11,14H,1-3H3

> <INCHI_KEY>
FALCDMBGQJJEGE-UHFFFAOYSA-N

> <FORMULA>
C11H13NO6

> <MOLECULAR_WEIGHT>
255.226

> <EXACT_MASS>
255.074287143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011011591676779262

> <JCHEM_AVERAGE_POLARIZABILITY>
24.035701978148857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.16570072033333327

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.957671409225576

> <JCHEM_PKA_STRONGEST_BASIC>
-4.432865365609263

> <JCHEM_POLAR_SURFACE_AREA>
77.46000000000001

> <JCHEM_REFRACTIVITY>
59.41600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4,7,8-trimethoxy-2H-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$