Mrv0541 08271307252D          

 23 24  0  0  0  0            999 V2000
    0.4446    1.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4446   -1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736   -1.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843    0.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133   -1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278   -0.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -1.0434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -2.2809    0.0000 O   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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032308

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC(=O)C2=C(N)C(=CC=C2O1)C(=O)CC(CO)NC=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O5/c1-16(2)6-12(22)14-13(23-16)4-3-10(15(14)17)11(21)5-9(7-19)18-8-20/h3-4,8-9,19H,5-7,17H2,1-2H3,(H,18,20)

> <INCHI_KEY>
ZSARLQOBZZVZSB-UHFFFAOYSA-N

> <FORMULA>
C16H20N2O5

> <MOLECULAR_WEIGHT>
320.3404

> <EXACT_MASS>
320.13722176

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.52366142059883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(5-amino-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]formamide

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.49013293233333344

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.90848967184078

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.261107535591073

> <JCHEM_PKA_STRONGEST_BASIC>
0.49105557985709475

> <JCHEM_POLAR_SURFACE_AREA>
118.72

> <JCHEM_REFRACTIVITY>
84.19940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(5-amino-2,2-dimethyl-4-oxo-3H-1-benzopyran-6-yl)-1-hydroxy-4-oxobutan-2-yl]formamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Formylfusarochromanone

> <CAS>
136685-28-4

$$$$