
 CHEMBL459542

 70 73  0  0  0  0  0  0  0  0999 V2000
    0.4957    2.8643   -6.9512 C   0  0  0  0  0
    2.0216    2.8617   -6.8241 C   0  0  0  0  0
    2.4615    2.9842   -5.3586 C   0  0  0  0  0
    2.2960    1.6707   -4.5890 C   0  0  0  0  0
    2.9757    0.5275   -5.2148 N   0  0  0  0  0
    2.4962    0.3570   -6.5976 C   0  0  0  0  0
    2.6382    1.6118   -7.4692 C   0  0  0  0  0
    4.4499    0.5997   -5.1638 C   0  0  0  0  0
    5.0347    0.5925   -3.7396 C   0  0  0  0  0
    6.5441    0.6572   -3.7651 C   0  0  0  0  0
    7.1917    1.8816   -3.9673 C   0  0  0  0  0
    8.5861    1.9451   -4.0243 C   0  0  0  0  0
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    8.7102   -0.4305   -3.6714 C   0  0  0  0  0
    7.3142   -0.4993   -3.6171 C   0  0  0  0  0
   10.8405    0.8621   -3.9658 C   0  0  0  0  0
   11.5690    1.8041   -3.2207 C   0  0  0  0  0
   12.9619    1.8927   -3.3258 C   0  0  0  0  0
   13.6605    1.0330   -4.1770 C   0  0  0  0  0
   12.9468    0.0856   -4.9199 C   0  0  0  0  0
   11.5560    0.0023   -4.8135 C   0  0  0  0  0
   15.1600    1.1426   -4.3258 C   0  0  0  0  0
   15.5401    1.9755   -5.5638 C   0  0  0  0  0
   16.9941    2.1262   -5.7729 N   0  0  0  0  0
   17.7029    0.8595   -6.0046 C   0  0  0  0  0
   17.3605    0.1982   -7.3420 C   0  0  0  0  0
   17.5854    1.1399   -8.5343 C   0  0  0  0  0
   16.9526    2.5138   -8.2671 C   0  0  0  0  0
   17.2811    3.0643   -6.8728 C   0  0  0  0  0
   19.0734    1.2633   -8.8737 C   0  0  0  0  0
    0.1980    2.8386   -8.0047 H   0  0  0  0  0
    0.0751    3.7750   -6.5111 H   0  0  0  0  0
    0.0347    2.0071   -6.4522 H   0  0  0  0  0
    2.3870    3.7436   -7.3662 H   0  0  0  0  0
    1.8919    3.7756   -4.8569 H   0  0  0  0  0
    3.5118    3.2998   -5.3242 H   0  0  0  0  0
    2.6218    1.8059   -3.5529 H   0  0  0  0  0
    1.2281    1.4321   -4.5057 H   0  0  0  0  0
    3.0155   -0.4822   -7.0771 H   0  0  0  0  0
    1.4412    0.0568   -6.5644 H   0  0  0  0  0
    3.7014    1.8011   -7.6624 H   0  0  0  0  0
    2.1820    1.4280   -8.4495 H   0  0  0  0  0
    4.8250    1.4739   -5.7095 H   0  0  0  0  0
    4.8553   -0.2783   -5.6866 H   0  0  0  0  0
    4.7068   -0.3060   -3.2027 H   0  0  0  0  0
    4.6775    1.4478   -3.1560 H   0  0  0  0  0
    6.6145    2.7953   -4.0913 H   0  0  0  0  0
    9.0584    2.9089   -4.2023 H   0  0  0  0  0
    9.2839   -1.3463   -3.5419 H   0  0  0  0  0
    6.8358   -1.4634   -3.4603 H   0  0  0  0  0
   11.0525    2.4804   -2.5423 H   0  0  0  0  0
   13.4915    2.6397   -2.7396 H   0  0  0  0  0
   13.4673   -0.5904   -5.5944 H   0  0  0  0  0
   11.0280   -0.7319   -5.4191 H   0  0  0  0  0
   15.5609    0.1251   -4.3894 H   0  0  0  0  0
   15.5944    1.5889   -3.4226 H   0  0  0  0  0
   15.1074    2.9767   -5.4282 H   0  0  0  0  0
   15.0509    1.5543   -6.4498 H   0  0  0  0  0
   17.5281    0.1536   -5.1871 H   0  0  0  0  0
   18.7818    1.0561   -5.9635 H   0  0  0  0  0
   17.9566   -0.7139   -7.4621 H   0  0  0  0  0
   16.3117   -0.1256   -7.3338 H   0  0  0  0  0
   17.0945    0.7017   -9.4133 H   0  0  0  0  0
   17.2770    3.2338   -9.0281 H   0  0  0  0  0
   15.8646    2.4298   -8.3766 H   0  0  0  0  0
   18.3444    3.3335   -6.8311 H   0  0  0  0  0
   16.7424    4.0072   -6.7151 H   0  0  0  0  0
   19.6502    1.7073   -8.0581 H   0  0  0  0  0
   19.2136    1.8873   -9.7619 H   0  0  0  0  0
   19.5002    0.2784   -9.0908 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
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  6 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
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  9 10  1  0  0  0
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  9 46  1  0  0  0
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 30 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL459542

>  <PubChem CID>
44588278

>  <Formula>
C28H40N2

>  <Molecular Weight>
404.642000

>  <IUPAC Name>
4-methyl-1-[2-[4-[4-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]phenyl]ethyl]piperidine

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1CCN(CC1)CCC2=CC=C(C=C2)C3=CC=C(C=C3)CCN4CCC(CC4)C

>  <Isomeric SMILES>
CC1CCN(CC1)CCC2=CC=C(C=C2)C3=CC=C(C=C3)CCN4CCC(CC4)C

>  <InChI Std. ID>
InChI=1S/C28H40N2/c1-23-11-17-29(18-12-23)21-15-25-3-7-27(8-4-25)28-9-5-26(6-10-28)16-22-30-19-13-24(2)14-20-30/h3-10,23-24H,11-22H2,1-2H3

>  <InChI Key>
CYSDCSLGWAVYPG-UHFFFAOYSA-N

