Mrv2104 02172209232D          

 25 27  0  0  0  0            999 V2000
   -3.9295   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  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  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  5  1  0  0  0  0
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 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  1  1  0  0  0  0
 22  6  1  0  0  0  0
 23  8  1  0  0  0  0
 23 15  1  0  0  0  0
 24  9  1  0  0  0  0
 24 14  1  0  0  0  0
 25 14  1  0  0  0  0
 25 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002305

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC2=C(C=C1)N=C(O)C(OC1OC(CO)C(O)C(O)C1O)O2

> <INCHI_IDENTIFIER>
InChI=1/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-UHFFFAOYNA-N

> <FORMULA>
C15H19NO9

> <MOLECULAR_WEIGHT>
357.315

> <EXACT_MASS>
357.105981196

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.956884084241346e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
34.06314928260138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3-hydroxy-7-methoxy-2H-1,4-benzoxazin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-0.7351759876666666

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.207512318631919

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1022345845094568

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6566517998713617

> <JCHEM_POLAR_SURFACE_AREA>
150.43

> <JCHEM_REFRACTIVITY>
81.6551

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-hydroxy-7-methoxy-2H-1,4-benzoxazin-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$