1460
  Mrv0541 02231215302D          

 16 17  0  0  0  0            999 V2000
    5.1796    1.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9233    0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9869    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433    2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01460

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3

> <INCHI_KEY>
LSSUMOWDTKZHHT-UHFFFAOYSA-N

> <FORMULA>
C14H20N2

> <MOLECULAR_WEIGHT>
216.322

> <EXACT_MASS>
216.16264865

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999177571243394

> <JCHEM_AVERAGE_POLARIZABILITY>
26.405885870075927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl[2-(1H-indol-3-yl)ethyl]amine

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.0156816903333326

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.16470262109799

> <JCHEM_PKA_STRONGEST_BASIC>
10.084544389605828

> <JCHEM_POLAR_SURFACE_AREA>
19.03

> <JCHEM_REFRACTIVITY>
69.9394

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01460

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Diethyltryptamine

> <SYNONYMS>
3-(2-Diethylaminoethyl)indole; DET; N,N-Diethyltryptamine

$$$$