Mrv0541 08221313352D          

 18 18  0  0  0  0            999 V2000
   -2.2765   -1.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608    1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3464    1.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077   -0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6319    1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667   -0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527    1.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4198   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000188

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2.C2H4O2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12;1-2(3)4/h3-6,8,10,14H,2,7,13H2,1H3;1H3,(H,3,4)

> <INCHI_KEY>
TUQLBJAHRWROHB-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O2

> <MOLECULAR_WEIGHT>
248.3208

> <EXACT_MASS>
248.152477894

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9989785805122976

> <JCHEM_AVERAGE_POLARIZABILITY>
22.129024577402966

> <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; acetic acid

> <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>
59.3157

> <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>
DBSALT000188

> <NAME>
Alpha-ethyltryptamine acetate

> <DRUG_DRUGBANK_ID>
DB01546

> <DRUG_NAME>
Etryptamine

> <CAS_NUMBER>
118-68-3

> <UNII>
3RY07R55EE

$$$$