Mrv2104 03152308392D          

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    1.0713    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -0.0493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7861   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5007   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9297   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9300   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443   -0.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -0.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0730   -0.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21  8  1  0  0  0  0
 22 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002746

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(C[C@H](OC(=O)\C=C\C2=CC(OS(O)(=O)=O)=C(OC)C=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O11S/c1-28-15-7-4-12(9-17(15)31-32(25,26)27)5-8-19(22)30-18(20(23)24)11-13-3-6-14(21)16(10-13)29-2/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1

> <INCHI_KEY>
SUOSUNQIYJLSGW-MOTZXUDYSA-N

> <FORMULA>
C20H20O11S

> <MOLECULAR_WEIGHT>
468.43

> <EXACT_MASS>
468.072632638

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.000996108216109

> <JCHEM_AVERAGE_POLARIZABILITY>
43.45595432220814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-{[(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
2.820601046666666

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1447183992065995

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2414965945052545

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601501755447183

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
109.90649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-{[(2E)-3-[4-methoxy-3-(sulfooxy)phenyl]prop-2-enoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$