Mrv0541 11261207052D          

 38 40  0  0  0  0            999 V2000
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   -7.0043    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0043    5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2898    5.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753    5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5753    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608    7.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    7.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    7.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    6.7654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5740    7.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    5.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    5.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1404    5.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    5.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    8.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    8.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    8.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404    9.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7188    5.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174    6.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    4.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    3.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6636    3.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0760    4.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011    3.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7174    5.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028762

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CC(=O)OCCC2=CC=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16-,18+,20+,21-,22+,24-,25-/m0/s1

> <INCHI_KEY>
GMQXOLRKJQWPNB-FAWHCFPASA-N

> <FORMULA>
C25H32O12

> <MOLECULAR_WEIGHT>
524.5144

> <EXACT_MASS>
524.189376488

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
52.48290650790564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3Z,4S)-3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.41484107733333386

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.502892958900583

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.94030926159283

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
126.23729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ligstroside

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ligustroside

> <CAS>
35897-92-8

$$$$