12604
  -OEChem-10061700183D

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M  END
> <DATABASE_ID>
DB13279

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)COC1=CC2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3

> <INCHI_KEY>
KLOIYEQEVSIOOO-UHFFFAOYSA-N

> <FORMULA>
C20H27NO5

> <MOLECULAR_WEIGHT>
361.438

> <EXACT_MASS>
361.188922973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.52980505056817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-({3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-2H-chromen-7-yl}oxy)acetate

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.7315712550000013

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.102514241478122

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
100.00689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl ({3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl}oxy)acetate

> <JCHEM_VEBER_RULE>
0

$$$$