Mrv0541 08271307382D          

 31 32  0  0  0  0            999 V2000
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   -5.5207   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2352   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9497   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7033   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2554   -1.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0359   -1.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4839   -2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7388   -3.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5458   -3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0978   -2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8429   -1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -1.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6628   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1951   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3385    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    0.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  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  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033957

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31)

> <INCHI_KEY>
AIIVCXFBTONHDU-UHFFFAOYSA-N

> <FORMULA>
C28H46N2O

> <MOLECULAR_WEIGHT>
426.6776

> <EXACT_MASS>
426.361014104

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
56.573813124865765

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.38

> <JCHEM_LOGP>
8.674349875

> <ALOGPS_LOGS>
-7.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.64233698172179

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.903542164854247

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24510895450683934

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
133.45860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(1H-indol-3-yl)ethyl]octadecanamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nb-Stearoyltryptamine

> <CAS>
21469-14-7

$$$$