Mrv1652305271900002D          

 16 17  0  0  0  0            999 V2000
   14.7163   -7.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9317   -7.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3186   -7.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0990   -6.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5115   -7.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0990   -8.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2740   -6.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8615   -7.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2740   -8.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6510   -6.0453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8615   -8.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0364   -8.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3295   -8.0505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1578   -8.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1140   -7.7955    0.0000 C   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
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11  5  1  0  0  0  0
  4 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022788

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(NC=C2CCN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3

> <INCHI_KEY>
ZSTKHSQDNIGFLM-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O

> <MOLECULAR_WEIGHT>
218.2948

> <EXACT_MASS>
218.141913208

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
25.4656074086973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(5-methoxy-1H-indol-3-yl)ethyl]dimethylamine

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.1443945153333344

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.441282951700625

> <JCHEM_PKA_STRONGEST_BASIC>
9.584576430430719

> <JCHEM_POLAR_SURFACE_AREA>
28.259999999999998

> <JCHEM_REFRACTIVITY>
66.90540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-MeO-DMT

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB022788

> <GENERIC_NAME>
5-Methoxydimethyltryptamine

$$$$