Mrv0541 02241209482D          

 29 31  0  0  0  0            999 V2000
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   -2.0039   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039   -2.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -2.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -1.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891   -0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039   -0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -0.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1395    1.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8751    2.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030    3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4199    3.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    1.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7175    1.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    1.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8183    3.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    4.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034014

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1(O)COC(OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O10/c20-9-19(25)10-28-18(16(19)24)27-8-12-13(21)14(22)15(23)17(29-12)26-7-6-11-4-2-1-3-5-11/h1-5,12-18,20-25H,6-10H2

> <INCHI_KEY>
GZSQKOFXMZDKPV-UHFFFAOYSA-N

> <FORMULA>
C19H28O10

> <MOLECULAR_WEIGHT>
416.4196

> <EXACT_MASS>
416.168247116

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
42.005174282739894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(2-phenylethoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-1.5527774520000004

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.318486073980544

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.705149140598072

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
96.71239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-(2-phenylethoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Icariside D1

> <CAS>
112267-85-3

$$$$