Mrv0541 08271307252D          

 27 28  0  0  0  0            999 V2000
    0.0994    0.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -1.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283    0.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    0.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4730   -1.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -1.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -2.9104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -2.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874   -1.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032309

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)NC(COC(C)=O)CC(=O)C1=CC=C2OC(C)(C)CC(=O)C2=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O6/c1-10(22)21-12(9-26-11(2)23)7-14(24)13-5-6-16-17(18(13)20)15(25)8-19(3,4)27-16/h5-6,12H,7-9,20H2,1-4H3,(H,21,22)

> <INCHI_KEY>
NJAMLUYVOHURJN-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O6

> <MOLECULAR_WEIGHT>
376.4037

> <EXACT_MASS>
376.16343651

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.30904549743131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl acetate

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.9799570506666668

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.193274443164032

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.845662278155366

> <JCHEM_PKA_STRONGEST_BASIC>
0.49013165338190007

> <JCHEM_POLAR_SURFACE_AREA>
124.78999999999999

> <JCHEM_REFRACTIVITY>
97.84140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-2-acetamido-4-oxobutyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Diacetylfusarochromanone

> <CAS>
104653-91-0

$$$$