Mrv0541 02241207562D          

 24 25  0  0  0  0            999 V2000
    0.7614    0.3204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    2.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    3.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010    3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6813    2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7614    2.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4029   -1.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6813   -3.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -3.1269    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
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037499

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O5/c1-9(21)19-10(8-20)6-12(22)11-4-5-14-15(16(11)18)13(23)7-17(2,3)24-14/h4-5,10,20H,6-8,18H2,1-3H3,(H,19,21)

> <INCHI_KEY>
VXRAAUKUZQYZRW-UHFFFAOYSA-N

> <FORMULA>
C17H22N2O5

> <MOLECULAR_WEIGHT>
334.367

> <EXACT_MASS>
334.152871824

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.001917038097176

> <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]acetamide

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.5388316403333333

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.870702420086616

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.21802712362221

> <JCHEM_PKA_STRONGEST_BASIC>
0.4957668123679366

> <JCHEM_POLAR_SURFACE_AREA>
118.72

> <JCHEM_REFRACTIVITY>
88.68990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-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]acetamide

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0037499

> <GENERIC_NAME>
3'-N'-Acetylfusarochromanone

> <SYNONYMS>
3'-N'-Acetylfusarochromanone; TDP 2

$$$$