Mrv2104 03172313522D          

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    0.0001   -0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4288    3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    3.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    3.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2163    0.1415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5512   -0.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9576   -2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -2.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1178   -3.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002463

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(OC2=CC=CC(CCC(O)=O)=C2)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H18O9/c16-9(17)5-4-7-2-1-3-8(6-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-3,6,10-13,15,18-20H,4-5H2,(H,16,17)(H,21,22)

> <INCHI_KEY>
YFLHDBYZUJBQGB-UHFFFAOYNA-N

> <FORMULA>
C15H18O9

> <MOLECULAR_WEIGHT>
342.3

> <EXACT_MASS>
342.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9992167580596012

> <JCHEM_AVERAGE_POLARIZABILITY>
31.999726238345033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[3-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.19579610666666628

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9277076590675413

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2092701481579216

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686826762246161

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
75.95929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-[3-(2-carboxyethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$