21651
  -OEChem-10051722113D

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M  END
> <DATABASE_ID>
DB11378

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=CNC2=CC(OCC(C)C)=C(OCC(C)C)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO5/c1-6-24-20(23)15-9-21-16-8-18(26-11-13(4)5)17(25-10-12(2)3)7-14(16)19(15)22/h7-9,12-13H,6,10-11H2,1-5H3,(H,21,22)

> <INCHI_KEY>
LVVXOXRUTDAKFE-UHFFFAOYSA-N

> <FORMULA>
C20H27NO5

> <MOLECULAR_WEIGHT>
361.438

> <EXACT_MASS>
361.188922973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.763191721329555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 6,7-bis(2-methylpropoxy)-4-oxo-1,4-dihydroquinoline-3-carboxylate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.446472205333332

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.948233596622657

> <JCHEM_PKA_STRONGEST_BASIC>
-1.55163340205626

> <JCHEM_POLAR_SURFACE_AREA>
73.86000000000001

> <JCHEM_REFRACTIVITY>
101.02549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
buquinolate

> <JCHEM_VEBER_RULE>
0

$$$$