ASE
  Mrv1652305271900222D          

 16 17  0  0  0  0            999 V2000
   -2.1330    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -0.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -1.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107   -1.3613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.0432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    0.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -1.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022505

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=O)NCCC1=CNC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)

> <INCHI_KEY>
MVAWJSIDNICKHF-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O2

> <MOLECULAR_WEIGHT>
218.2518

> <EXACT_MASS>
218.105527702

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.59486306036732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.0017187313333336

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.20389827867616

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.556518591797836

> <JCHEM_PKA_STRONGEST_BASIC>
-1.568855406202275

> <JCHEM_POLAR_SURFACE_AREA>
65.12

> <JCHEM_REFRACTIVITY>
61.7976

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylserotonin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022505

> <GENERIC_NAME>
N-Acetylserotonin

$$$$