Mrv1909 02102017072D          

 12 13  0  0  0  0            999 V2000
   -1.0506   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -1.4589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    1.6165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  8  1  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08653

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2

> <INCHI_KEY>
APJYDQYYACXCRM-UHFFFAOYSA-N

> <FORMULA>
C10H12N2

> <MOLECULAR_WEIGHT>
160.2157

> <EXACT_MASS>
160.100048394

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9981582709904692

> <JCHEM_AVERAGE_POLARIZABILITY>
18.336363890057264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.48643745

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.170311785836876

> <JCHEM_PKA_STRONGEST_BASIC>
9.733973681017083

> <JCHEM_POLAR_SURFACE_AREA>
41.81

> <JCHEM_REFRACTIVITY>
50.37290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08653

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tryptamine

> <SYNONYMS>
1H-indole-3-ethanamine; 2-(3-indolyl)ethylamine; 3-(2-Aminoethyl)indole; Tryptamine

$$$$