6090
  -OEChem-10051719363D

 36 37  0     0  0  0  0  0  0999 V2000
    3.1026   -0.0256    0.0873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -1.9361    0.4259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   -0.4083   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948   -0.2856    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -0.6955    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392    0.1422    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1517    1.3628    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812   -0.2090   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -0.6608    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -1.9670    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319    1.5107   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    1.7558    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451   -1.6449   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989   -0.1615   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522    2.0240   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670    1.1988   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    0.1913   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814   -1.4578   -0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    0.7422    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -0.8927    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    2.0619   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565    1.4999    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7241    0.4701   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -0.0171   -0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -2.8916    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -2.7338    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8725    2.1679   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162    1.0090    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    1.9177    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    2.7029    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -2.3628   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338   -1.8728   -2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7814   -1.8147   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -0.8031   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    3.0787   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    1.6184   -1.0722 H   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
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  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
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01460

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LSSUMOWDTKZHHT-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$