Mrv1572001261616532D          

 26 27  0  0  0  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 15  9  2  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  2  0  0  0  0
 24  6  1  0  0  0  0
 24 20  1  0  0  0  0
 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11378

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB11378

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Buquinolate

> <SYNONYMS>
Buquinolate; Buquinolato; Buquinolatum

$$$$