1546
  Mrv0541 02231215332D          

 14 15  0  0  1  0            999 V2000
    3.8597   -1.4804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795    1.5859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01546

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(N)CC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3

> <INCHI_KEY>
ZXUMUPVQYAFTLF-UHFFFAOYSA-N

> <FORMULA>
C12H16N2

> <MOLECULAR_WEIGHT>
188.2688

> <EXACT_MASS>
188.131348522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9989785805122976

> <JCHEM_AVERAGE_POLARIZABILITY>
22.13531190678752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1H-indol-3-yl)butan-2-amine

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.425534869666666

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.134816390438157

> <JCHEM_PKA_STRONGEST_BASIC>
9.99035203699291

> <JCHEM_POLAR_SURFACE_AREA>
41.81

> <JCHEM_REFRACTIVITY>
59.31570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01546

> <DRUG_GROUPS>
illicit; investigational; withdrawn

> <GENERIC_NAME>
Etryptamine

> <SYNONYMS>
3-(2-aminobutyl)indole; alpha-ethyltryptamine; Etryptamine; α-ethyltryptamine; αET

> <INTERNATIONAL_BRANDS>
Monase 

> <SALTS>
Alpha-ethyltryptamine acetate

$$$$