Mrv0541 02231219522D          

 18 19  0  0  0  0            999 V2000
   25.6576  -12.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6576  -13.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2599  -10.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9016  -10.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5817  -13.5087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6454  -11.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8381  -11.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6576  -11.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9652   -9.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7089  -10.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3721  -13.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3721  -12.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8011  -13.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5817  -12.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8011  -12.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0632  -12.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0867  -13.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0867  -12.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023304

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=C2NC=C(CCNC(C)=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)

> <INCHI_KEY>
OMYMRCXOJJZYKE-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O3

> <MOLECULAR_WEIGHT>
248.2777

> <EXACT_MASS>
248.116092388

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.646859447844083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.8440474656666671

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.88686461347585

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.293899803560572

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9409566074830477

> <JCHEM_POLAR_SURFACE_AREA>
74.35

> <JCHEM_REFRACTIVITY>
68.26080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(6-hydroxy-5-methoxy-1H-indol-3-yl)ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023304

> <GENERIC_NAME>
6-Hydroxymelatonin

$$$$