Mrv0541 05061312082D          

 27 30  0  0  0  0            999 V2000
    4.2868   -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
    6.4302   -0.4125    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
    6.4302   -1.2375    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
    5.7158    0.0000    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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790   -1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 16  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17 10  2  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
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 19 13  1  0  0  0  0
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 20 14  1  0  0  0  0
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 22 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 21  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB020602

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C(=O)C(CC2=C(O)C3=CC=CC=C3N(C)C2=O)=C(O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N2O4/c1-22-16-9-5-3-7-12(16)18(24)14(20(22)26)11-15-19(25)13-8-4-6-10-17(13)23(2)21(15)27/h3-10,24-25H,11H2,1-2H3

> <INCHI_KEY>
JCLGYGPWVWEPSU-UHFFFAOYSA-N

> <FORMULA>
C21H18N2O4

> <MOLECULAR_WEIGHT>
362.3786

> <EXACT_MASS>
362.126657074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.34985244371789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-methyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.2981294336666673

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.444393057678751

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.744448204209351

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6832872302615017

> <JCHEM_POLAR_SURFACE_AREA>
81.07999999999998

> <JCHEM_REFRACTIVITY>
102.88579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1-methylquinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020602

> <GENERIC_NAME>
Zanthobisquinolone

$$$$