Mrv2104 03152308472D          

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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
   -0.3573   -0.0493    0.0000 C   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
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   -3.9300   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5007   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979    1.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445   -1.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    4.7907    2.1119    0.0000 C   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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   -4.6444    0.7755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    1.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9300    1.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  4 11  1  6  0  0  0
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 22  8  2  0  0  0  0
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 21  8  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 18 27  1  0  0  0  0
 23 28  1  0  0  0  0
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 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002750

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
WOBUPWDFWBDULM-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>
-2.0011246737107884

> <JCHEM_AVERAGE_POLARIZABILITY>
43.390742975377265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
2.820601046666666

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1447167880959928

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2414935989131717

> <JCHEM_PKA_STRONGEST_BASIC>
-4.600820558467274

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
109.90649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$