44668
  -OEChem-10051721593D

 37 39  0     0  0  0  0  0  0999 V2000
    5.1906   -0.9703   -0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    1.8891    0.0115 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    0.5284    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8899   -0.8106    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    0.6218   -1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    0.7072   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3704   -1.0424    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    0.3326   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    0.7257    0.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402    0.9235    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -0.1004    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    2.1324    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    0.5341   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108   -1.5076    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4376   -0.1711   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650   -2.2262   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586   -1.5661   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496    1.3372    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -1.6353    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -0.8422    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246    1.6213   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2684   -0.0924   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -0.0945   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957    1.6477   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258   -0.3129    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -2.0346    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.3408   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323    1.1251   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    1.5271    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -0.2085    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690   -1.1158    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    3.1451    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611    2.6007   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882   -2.0381    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674    0.3418   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -3.3117   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -2.1440   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08953

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(CC1=CNC2=CC=CC=C12)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,11-12,16-17H,5-10H2

> <INCHI_KEY>
SADQVAVFGNTEOD-UHFFFAOYSA-N

> <FORMULA>
C15H20N2

> <MOLECULAR_WEIGHT>
228.3327

> <EXACT_MASS>
228.16264865

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9995595375947349

> <JCHEM_AVERAGE_POLARIZABILITY>
27.586915814128368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(piperidin-4-yl)ethyl]-1H-indole

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.0662100519999993

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.31878029195073

> <JCHEM_PKA_STRONGEST_BASIC>
10.355899821464133

> <JCHEM_POLAR_SURFACE_AREA>
27.82

> <JCHEM_REFRACTIVITY>
71.76750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$