Mrv0541 05061312452D          

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   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034649

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC(CO)COC2OCC(O)C(O)C2O)C=CC(CCCO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O9/c1-24-15-7-11(3-2-6-19)4-5-14(15)27-12(8-20)9-25-18-17(23)16(22)13(21)10-26-18/h4-5,7,12-13,16-23H,2-3,6,8-10H2,1H3

> <INCHI_KEY>
OWQQMQRFNZHYAU-UHFFFAOYSA-N

> <FORMULA>
C18H28O9

> <MOLECULAR_WEIGHT>
388.4095

> <EXACT_MASS>
388.173332494

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.1060503678494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-0.8371542703333329

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37653893874467

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.244523415231862

> <JCHEM_PKA_STRONGEST_BASIC>
-2.377415996735257

> <JCHEM_POLAR_SURFACE_AREA>
138.07

> <JCHEM_REFRACTIVITY>
93.86189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-hydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol 1-xyloside

$$$$