Mrv2104 03152309112D          

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    1.7083    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083   -0.2554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4231   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375   -0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -0.6678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8637   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8637   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667   -0.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0072   -1.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813   -0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071   -0.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    1.9055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7101    2.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    2.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458    1.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
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  6 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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 16 20  1  0  0  0  0
  7 22  1  0  0  0  0
 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
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 28 29  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002762

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O11S/c1-28-15-5-2-11(8-13(15)20)4-7-18(22)29-17(19(23)24)10-12-3-6-16(14(21)9-12)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>
WBRJNMFMCYNONW-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>
-2.0029635792949807

> <JCHEM_AVERAGE_POLARIZABILITY>
41.58214395124496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
3.324706990666667

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8321270234766853

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3260318379235008

> <JCHEM_PKA_STRONGEST_BASIC>
-4.420018766836856

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
105.42419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$