Mrv2104 02172209112D          

 35 38  0  0  0  0            999 V2000
   -3.2151    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.0625    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
    2.5006   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.3000    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
    1.0717   -2.8875    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
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.8875    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    0.8250    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
   -1.0717    3.3000    0.0000 N   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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.6500    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    0.4125    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    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  1  0  0  0  0
 22  5  1  0  0  0  0
 23  6  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 17  2  0  0  0  0
 30 21  1  0  0  0  0
 31  8  1  0  0  0  0
 31 20  1  0  0  0  0
 32  9  1  0  0  0  0
 32 18  1  0  0  0  0
 33 10  1  0  0  0  0
 33 19  1  0  0  0  0
 34 16  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 35 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002304

> <DATABASE_NAME>
phytohub

> <SMILES>
OCC1OC(OC2C(O)C(O)C(OC3OC4=CC=CC=C4N(O)C3=O)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C20H27NO14/c22-5-9-11(24)12(25)14(27)18(32-9)34-16-10(6-23)33-19(15(28)13(16)26)35-20-17(29)21(30)7-3-1-2-4-8(7)31-20/h1-4,9-16,18-20,22-28,30H,5-6H2

> <INCHI_KEY>
XCAANHSYSCAIDI-UHFFFAOYNA-N

> <FORMULA>
C20H27NO14

> <MOLECULAR_WEIGHT>
505.429

> <EXACT_MASS>
505.143154553

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11242887666936496

> <JCHEM_AVERAGE_POLARIZABILITY>
46.862334319626584

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.4385887623333335

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.937939937365885

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8974090123473415

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
228.29999999999995

> <JCHEM_REFRACTIVITY>
106.83389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$