
 CHEMBL541603

 55 56  0  0  0  0  0  0  0  0999 V2000
    3.8538    3.4690   -6.0533 C   0  0  0  0  0
    4.9870    3.7259   -5.3001 O   0  0  0  0  0
    5.1081    4.3717   -4.1069 C   0  0  0  0  0
    3.9799    4.7683   -3.3494 C   0  0  0  0  0
    4.1248    5.4521   -2.1416 C   0  0  0  0  0
    5.4127    5.7615   -1.6749 C   0  0  0  0  0
    6.5512    5.3686   -2.4000 C   0  0  0  0  0
    6.4101    4.6655   -3.6049 C   0  0  0  0  0
    7.5602    4.2984   -4.2430 O   0  0  0  0  0
    7.6929    3.5329   -5.3823 C   0  0  0  0  0
    7.8095    5.6544   -1.9628 O   0  0  0  0  0
    8.1212    6.4263   -0.8620 C   0  0  0  0  0
    3.0047    5.8007   -1.4494 O   0  0  0  0  0
    2.9940    6.5728   -0.3008 C   0  0  0  0  0
    1.5514    6.7562    0.2164 C   0  0  0  0  0
    0.8987    5.4295    0.6590 C   0  0  0  0  0
    1.5483    4.8832    1.9514 C   0  0  0  0  0
    1.5216    5.8698    3.0585 N   0  0  0  0  0
    2.1457    7.1539    2.6570 C   0  0  0  0  0
    1.4933    7.7471    1.3942 C   0  0  0  0  0
    0.1786    6.0046    3.6659 C   0  0  0  0  0
    0.2323    6.8583    4.9459 C   0  0  0  0  0
   -0.4104    8.2381    4.9279 C   0  0  0  0  0
   -1.1593    7.0497    5.5249 C   0  0  0  0  0
    2.0758   -3.2213    0.6228 Cl  0  0  0  0  0
    3.9741    3.9515   -7.0466 H   0  0  0  0  0
    2.9127    3.8437   -5.6214 H   0  0  0  0  0
    3.7634    2.3750   -6.2079 H   0  0  0  0  0
    2.9755    4.5555   -3.6764 H   0  0  0  0  0
    5.5339    6.2972   -0.7476 H   0  0  0  0  0
    8.7714    3.4006   -5.5996 H   0  0  0  0  0
    7.2292    4.0420   -6.2531 H   0  0  0  0  0
    7.2485    2.5259   -5.2222 H   0  0  0  0  0
    9.2238    6.4808   -0.7581 H   0  0  0  0  0
    7.7040    5.9750    0.0645 H   0  0  0  0  0
    7.7287    7.4575   -0.9970 H   0  0  0  0  0
    3.4143    7.5735   -0.5464 H   0  0  0  0  0
    3.6345    6.1030    0.4710 H   0  0  0  0  0
    0.9673    7.1861   -0.6278 H   0  0  0  0  0
    0.9584    4.6737   -0.1532 H   0  0  0  0  0
   -0.1792    5.6112    0.8525 H   0  0  0  0  0
    1.0365    3.9440    2.2562 H   0  0  0  0  0
    2.6017    4.5988    1.7508 H   0  0  0  0  0
    2.0988    7.8946    3.4820 H   0  0  0  0  0
    3.2282    6.9861    2.4797 H   0  0  0  0  0
    0.4317    7.9848    1.6153 H   0  0  0  0  0
    1.9900    8.7025    1.1187 H   0  0  0  0  0
   -0.1776    4.9962    3.9708 H   0  0  0  0  0
   -0.5588    6.4047    2.9390 H   0  0  0  0  0
    0.8800    6.5357    5.7890 H   0  0  0  0  0
   -0.5876    8.5148    3.8667 H   0  0  0  0  0
    0.2462    8.8627    5.5695 H   0  0  0  0  0
   -1.2705    7.3095    6.5992 H   0  0  0  0  0
   -2.0634    6.9482    4.8868 H   0  0  0  0  0
    1.3498   -2.7516   -0.4471 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL541603

>  <PubChem CID>
10339223

>  <Formula>
C19H30ClNO4

>  <Molecular Weight>
371.902000

>  <IUPAC Name>
1-(cyclopropylmethyl)-4-[(3,4,5-trimethoxyphenoxy)methyl]piperidine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)OCC2CCN(CC2)CC3CC3.Cl

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)OCC2CCN(CC2)CC3CC3.Cl

>  <InChI Std. ID>
InChI=1S/C19H29NO4.ClH/c1-21-17-10-16(11-18(22-2)19(17)23-3)24-13-15-6-8-20(9-7-15)12-14-4-5-14;/h10-11,14-15H,4-9,12-13H2,1-3H3;1H

>  <InChI Key>
HLHDATPGWZPYRM-UHFFFAOYSA-N

