Mrv2104 03152309002D          

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    1.7088    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -0.2556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4236   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5673    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -0.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2818   -0.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068   -0.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7213   -3.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002757

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OS(O)(=O)=O)C=CC(\C=C\C(=O)O[C@@H](CC2=CC(O)=C(O)C=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O11S/c1-28-16-9-11(3-6-15(16)30-31(25,26)27)4-7-18(22)29-17(19(23)24)10-12-2-5-13(20)14(21)8-12/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1

> <INCHI_KEY>
JBUIGLBRBPAOME-PFWMLDTASA-N

> <FORMULA>
C19H18O11S

> <MOLECULAR_WEIGHT>
454.4

> <EXACT_MASS>
454.056982574

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0050471159911365

> <JCHEM_AVERAGE_POLARIZABILITY>
42.01450321831375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
2.6747069906666665

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.075343738449551

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.247062622696015

> <JCHEM_PKA_STRONGEST_BASIC>
-4.915282067536541

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
105.42419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$