44668
  -OEChem-05132420462D

 37 39  0     0  0  0  0  0  0999 V2000
    6.8994    2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    0.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    1.9442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    1.1642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    0.4944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    1.0267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    3.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1142    1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9498    2.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.3708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920    3.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8142    0.0000 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
> <PUBCHEM_COMPOUND_CID>
44668

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHAAQAAAADQjBHgQ8wPLJkACgAzRnRACCgCAxAiAI2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-(4-piperidyl)ethyl]-1H-indole

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-(4-piperidinyl)ethyl]-1H-indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-piperidin-4-ylethyl)-1<I>H</I>-indole

> <PUBCHEM_IUPAC_NAME>
3-(2-piperidin-4-ylethyl)-1H-indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-piperidin-4-ylethyl)-1H-indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-(4-piperidyl)ethyl]-1H-indole

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
SADQVAVFGNTEOD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
228.162648646

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20N2

> <PUBCHEM_MOLECULAR_WEIGHT>
228.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNCCC1CCC2=CNC3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNCCC1CCC2=CNC3=CC=CC=C32

> <PUBCHEM_CACTVS_TPSA>
27.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.162648646

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
11  13  8
11  14  8
13  15  8
14  16  8
15  17  8
16  17  8
2  12  8
2  13  8

$$$$