Mrv0541 02241218522D          

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   -1.2715    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382    0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210   -0.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774   -0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0125    0.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6668    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    2.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM030801

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO10/c1-23-7-4-3-6-12(13(7)24-2)26-16(14(22)17-6)27-15-11(21)10(20)9(19)8(5-18)25-15/h3-4,8-11,15-16,18-21H,5H2,1-2H3,(H,17,22)

> <INCHI_KEY>
VKCKUXJIUMKEJF-UHFFFAOYSA-N

> <FORMULA>
C16H21NO10

> <MOLECULAR_WEIGHT>
387.3386

> <EXACT_MASS>
387.116545897

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
36.800608577162436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8-dimethoxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.6203039236666665

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.225055767197956

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.854570033787082

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084922410492

> <JCHEM_POLAR_SURFACE_AREA>
156.17000000000002

> <JCHEM_REFRACTIVITY>
87.36319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8-dimethoxy-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-7,8-dimethoxy-2H-1,4-benzoxazin-3(4H)-one 2-glucoside

> <CAS>
40246-09-1

$$$$