54685524
  -OEChem-10051721273D

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    2.8484    0.9934   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    1.0118   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -2.3179   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    0.2262    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -1.3801    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6043    1.4184   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330    2.1811   -1.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306    0.7966    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    2.4738    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08794

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JCLHQFUTFHUXNN-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCOC(=O)C(C1=C(O)C2=CC=CC=C2OC1=O)C1=C(O)C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,23-24H,2H2,1H3

> <INCHI_KEY>
JCLHQFUTFHUXNN-UHFFFAOYSA-N

> <FORMULA>
C22H16O8

> <MOLECULAR_WEIGHT>
408.362

> <EXACT_MASS>
408.084517475

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97888629716445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2,2-bis(4-hydroxy-2-oxo-2H-chromen-3-yl)acetate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.6678783676666664

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.55610554044304

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.822884030553499

> <JCHEM_PKA_STRONGEST_BASIC>
-6.689605904098842

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
104.95039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl biscoumacetate

> <JCHEM_VEBER_RULE>
0

$$$$