Mrv0541 05061312352D          

 20 21  0  0  0  0            999 V2000
    5.0993    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    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
    0.0000    0.8250    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
    2.1434   -0.4125    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
    4.2868    0.8250    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
    0.7145    1.2375    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  2  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021252

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)CC(=O)C2=C(O1)C=CC(C(=O)\C=C\CO)=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO4/c1-15(2)8-11(19)13-12(20-15)6-5-9(14(13)16)10(18)4-3-7-17/h3-6,17H,7-8,16H2,1-2H3/b4-3+

> <INCHI_KEY>
FQWVFPQMOJOLSZ-ONEGZZNKSA-N

> <FORMULA>
C15H17NO4

> <MOLECULAR_WEIGHT>
275.2998

> <EXACT_MASS>
275.115758037

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.465032858939956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-6-[(2E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.8995939306666667

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.571978406172846

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.861605520308895

> <JCHEM_PKA_STRONGEST_BASIC>
0.6337320953942218

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
77.32039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-6-[(2E)-4-hydroxybut-2-enoyl]-2,2-dimethyl-3H-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021252

> <GENERIC_NAME>
5-Amino-6-(4-hydroxy-2-butenoyl)-2,2-dimethyl-4-chromanone

$$$$