Mrv2104 03152308582D          

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    1.7087    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    0.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -0.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4235   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379    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
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M  END
> <DATABASE_ID>
PHUB002756

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
YKXGFLQRIUYKIY-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>
-2.0027882044445984

> <JCHEM_AVERAGE_POLARIZABILITY>
41.98583315297218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
3.324706990666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.151188190675061

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.351201206664303

> <JCHEM_PKA_STRONGEST_BASIC>
-4.428270848933078

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
105.42419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$