
 CHEMBL180119

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.0406    3.1316    1.9094 C   0  0  0  0  0
    2.3015    2.6650    1.4500 O   0  0  0  0  0
    3.3377    2.6481    2.3490 C   0  0  0  0  0
    3.2456    3.0928    3.6702 C   0  0  0  0  0
    4.3513    3.0180    4.5174 C   0  0  0  0  0
    5.5533    2.4908    4.0536 C   0  0  0  0  0
    5.6727    2.0412    2.7312 C   0  0  0  0  0
    4.5646    2.1443    1.8647 C   0  0  0  0  0
    4.6747    1.6729    0.4344 C   0  0  0  0  0
    6.1119    1.6816   -0.0737 C   0  0  0  0  0
    7.0190    0.8826    0.8705 C   0  0  0  0  0
    7.0174    1.5201    2.2713 C   0  0  0  0  0
    8.4421    0.8085    0.2718 C   0  0  0  0  0
    9.4318    0.0544    1.0622 N   0  0  0  0  0
    9.0935   -1.3637    1.2548 C   0  0  0  0  0
    9.1776   -2.1922   -0.0287 C   0  0  0  0  0
   10.5602   -2.0976   -0.6996 C   0  0  0  0  0
   10.9654   -0.6172   -0.8303 C   0  0  0  0  0
   10.7799    0.1706    0.4747 C   0  0  0  0  0
   11.6594   -2.8960    0.0366 C   0  0  0  0  0
   11.4029   -4.3836    0.0945 C   0  0  0  0  0
   11.6314   -5.1944   -1.0253 C   0  0  0  0  0
   11.3768   -6.5662   -0.9698 C   0  0  0  0  0
   10.8856   -7.1384    0.2022 C   0  0  0  0  0
   10.6538   -6.3416    1.3212 C   0  0  0  0  0
   10.9137   -4.9717    1.2690 C   0  0  0  0  0
    0.3290    3.0364    1.0836 H   0  0  0  0  0
    1.0901    4.1894    2.1850 H   0  0  0  0  0
    0.6686    2.5213    2.7386 H   0  0  0  0  0
    2.3281    3.5067    4.0731 H   0  0  0  0  0
    4.2742    3.3717    5.5428 H   0  0  0  0  0
    6.4062    2.4382    4.7270 H   0  0  0  0  0
    4.2618    0.6575    0.3715 H   0  0  0  0  0
    4.0832    2.3150   -0.2292 H   0  0  0  0  0
    6.1368    1.2514   -1.0816 H   0  0  0  0  0
    6.4727    2.7146   -0.1556 H   0  0  0  0  0
    6.5971   -0.1290    0.9410 H   0  0  0  0  0
    7.7178    2.3634    2.2913 H   0  0  0  0  0
    7.3749    0.7790    2.9957 H   0  0  0  0  0
    8.8053    1.8395    0.1672 H   0  0  0  0  0
    8.3679    0.4116   -0.7464 H   0  0  0  0  0
    8.1020   -1.4732    1.7032 H   0  0  0  0  0
    9.7771   -1.7822    2.0040 H   0  0  0  0  0
    8.9139   -3.2321    0.1895 H   0  0  0  0  0
    8.4151   -1.8451   -0.7380 H   0  0  0  0  0
   10.4694   -2.5111   -1.7137 H   0  0  0  0  0
   12.0084   -0.5363   -1.1588 H   0  0  0  0  0
   10.3654   -0.1540   -1.6239 H   0  0  0  0  0
   11.5123   -0.1746    1.2150 H   0  0  0  0  0
   11.0264    1.2261    0.3030 H   0  0  0  0  0
   11.8113   -2.5132    1.0529 H   0  0  0  0  0
   12.6210   -2.7439   -0.4751 H   0  0  0  0  0
   12.0118   -4.7617   -1.9486 H   0  0  0  0  0
   11.5603   -7.1882   -1.8409 H   0  0  0  0  0
   10.6841   -8.2053    0.2442 H   0  0  0  0  0
   10.2670   -6.7857    2.2351 H   0  0  0  0  0
   10.7235   -4.3628    2.1503 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL180119

>  <PubChem CID>
11372576

>  <Formula>
C24H31NO

>  <Molecular Weight>
349.518000

>  <IUPAC Name>
4-benzyl-1-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]piperidine

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC(C2)CN3CCC(CC3)CC4=CC=CC=C4

>  <Isomeric SMILES>
COC1=CC=CC2=C1CCC(C2)CN3CCC(CC3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H31NO/c1-26-24-9-5-8-22-17-21(10-11-23(22)24)18-25-14-12-20(13-15-25)16-19-6-3-2-4-7-19/h2-9,20-21H,10-18H2,1H3

>  <InChI Key>
AEUPQCCDJKDASR-UHFFFAOYSA-N

