Mrv2104 04172308212D          

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    0.7656   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -2.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -2.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -3.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233   -4.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6845   -2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -1.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2430    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4101    2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4750    0.8514    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
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  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002884

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=C2C(C3OC(=O)C(=C)C3C(C1)OC(=O)CC1=CC=C(O)C=C1)C(CO)=CC2=O

> <INCHI_IDENTIFIER>
InChI=1/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3

> <INCHI_KEY>
UMVSOHBRAQTGQI-UHFFFAOYNA-N

> <FORMULA>
C23H22O7

> <MOLECULAR_WEIGHT>
410.422

> <EXACT_MASS>
410.136553048

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0017325376401248812

> <JCHEM_AVERAGE_POLARIZABILITY>
40.977319218661904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate

> <JCHEM_LOGP>
1.954158788666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.916081706038593

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496422100642308

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7605641572173

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
107.7194

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$