Mrv0541 02241219132D          

 25 27  0  0  0  0            999 V2000
   -0.5745    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0397    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9449   -0.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -0.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    0.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    0.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    1.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115   -0.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -1.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306   -0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    0.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   -0.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030802

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)

> <INCHI_KEY>
PMBZSEOAOIYRMW-UHFFFAOYSA-N

> <FORMULA>
C15H19NO9

> <MOLECULAR_WEIGHT>
357.3127

> <EXACT_MASS>
357.105981211

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
34.09411552966786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
-1.09

> <JCHEM_LOGP>
-1.462632658

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.23309970525153

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.013264036006301

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849224104405

> <JCHEM_POLAR_SURFACE_AREA>
146.94000000000003

> <JCHEM_REFRACTIVITY>
80.9

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-2-Hydroxy-7-methoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside

> <CAS>
17622-26-3

$$$$