Mrv2104 02172208142D          

 17 18  0  0  0  0            999 V2000
   -2.1436   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    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 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  1  1  0  0  0  0
 15  6  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  1  0  0  0  0
 17  7  1  0  0  0  0
 17 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002299

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H11NO6/c1-15-6-4-3-5-7(8(6)16-2)17-10(13)9(12)11(5)14/h3-4,10,13-14H,1-2H3

> <INCHI_KEY>
VBXNJRCPOOQJML-UHFFFAOYNA-N

> <FORMULA>
C10H11NO6

> <MOLECULAR_WEIGHT>
241.199

> <EXACT_MASS>
241.058637078

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.15522344172813787

> <JCHEM_AVERAGE_POLARIZABILITY>
22.05774918870614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.21226000233333356

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.75928139564812

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.736364685962827

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5259106134688825

> <JCHEM_POLAR_SURFACE_AREA>
88.46000000000002

> <JCHEM_REFRACTIVITY>
54.9337

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-7,8-dimethoxy-2H-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$