Mrv0541 02241215002D          

 14 15  0  0  0  0            999 V2000
   -1.7621    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471   -0.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560   -1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    1.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0471    1.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    0.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    0.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621    0.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146   -1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB021391

> <DATABASE_NAME>
foodb

> <SMILES>
CC1CCNC2=C(C(C)=O)C(=O)NC12

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,11H,3-4H2,1-2H3,(H,12,14)

> <INCHI_KEY>
DAMBAJDWLIFTNW-UHFFFAOYSA-N

> <FORMULA>
C10H14N2O2

> <MOLECULAR_WEIGHT>
194.2304

> <EXACT_MASS>
194.105527702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.22732551027181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-acetyl-7-methyl-1H,2H,4H,5H,6H,7H,7aH-pyrrolo[3,2-b]pyridin-2-one

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.5539197909999993

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.1054967891592

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193393859476163

> <JCHEM_PKA_STRONGEST_BASIC>
0.692421232924692

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
52.8298

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetyl-7-methyl-1H,4H,5H,6H,7H,7aH-pyrrolo[3,2-b]pyridin-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021391

> <GENERIC_NAME>
Laccarin

$$$$