
 AC1LLI6B

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.0658    1.9342    2.9825 C   0  0  0  0  0
    3.9387    1.1881    2.1428 O   0  0  0  0  0
    4.9096    1.8918    1.4761 C   0  0  0  0  0
    5.4031    3.1314    1.9056 C   0  0  0  0  0
    6.4066    3.7909    1.1858 C   0  0  0  0  0
    6.9627    3.1626    0.0657 C   0  0  0  0  0
    6.4967    1.9132   -0.3505 C   0  0  0  0  0
    5.4399    1.2794    0.3255 C   0  0  0  0  0
    4.9116   -0.0655   -0.1466 C   0  0  0  0  0
    4.8765   -0.2624   -1.6159 N   0  0  0  0  0
    4.0081    0.7284   -2.2745 C   0  0  0  0  0
    3.9908    0.5090   -3.7874 C   0  0  0  0  0
    3.4803   -0.8893   -4.1598 C   0  0  0  0  0
    4.3255   -1.9254   -3.4022 C   0  0  0  0  0
    4.4156   -1.6344   -1.9005 C   0  0  0  0  0
    1.9704   -1.0828   -3.8839 C   0  0  0  0  0
    1.0891   -0.0962   -4.6154 C   0  0  0  0  0
    0.9921   -0.1260   -6.0129 C   0  0  0  0  0
    0.2131    0.8141   -6.6890 C   0  0  0  0  0
   -0.4804    1.7897   -5.9756 C   0  0  0  0  0
   -0.4006    1.8226   -4.5851 C   0  0  0  0  0
    0.3786    0.8836   -3.9072 C   0  0  0  0  0
    8.3420    3.9812   -0.9519 Br  0  0  0  0  0
    6.9171    5.0119    1.5460 O   0  0  0  0  0
    6.0514    5.8670    2.2840 C   0  0  0  0  0
    2.2160    1.2917    3.2319 H   0  0  0  0  0
    2.6741    2.8197    2.4709 H   0  0  0  0  0
    3.5650    2.2056    3.9177 H   0  0  0  0  0
    5.0250    3.5715    2.8194 H   0  0  0  0  0
    6.9320    1.4353   -1.2270 H   0  0  0  0  0
    3.9012   -0.2323    0.2473 H   0  0  0  0  0
    5.5638   -0.8261    0.3026 H   0  0  0  0  0
    4.3814    1.7445   -2.1077 H   0  0  0  0  0
    2.9906    0.6955   -1.8669 H   0  0  0  0  0
    3.3953    1.2919   -4.2693 H   0  0  0  0  0
    5.0114    0.6292   -4.1773 H   0  0  0  0  0
    3.6515   -1.0387   -5.2337 H   0  0  0  0  0
    3.9222   -2.9330   -3.5582 H   0  0  0  0  0
    5.3403   -1.9286   -3.8212 H   0  0  0  0  0
    3.4403   -1.8218   -1.4333 H   0  0  0  0  0
    5.1194   -2.3525   -1.4616 H   0  0  0  0  0
    1.7586   -1.0313   -2.8094 H   0  0  0  0  0
    1.6704   -2.0943   -4.1894 H   0  0  0  0  0
    1.5320   -0.8771   -6.5847 H   0  0  0  0  0
    0.1523    0.7882   -7.7739 H   0  0  0  0  0
   -1.0819    2.5246   -6.5036 H   0  0  0  0  0
   -0.9408    2.5838   -4.0283 H   0  0  0  0  0
    0.4362    0.9305   -2.8221 H   0  0  0  0  0
    6.4837    6.8720    2.2722 H   0  0  0  0  0
    5.9864    5.5457    3.3283 H   0  0  0  0  0
    5.0568    5.9265    1.8281 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  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 24 25  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
M  END

>  <Chemical Name>
AC1LLI6B

>  <PubChem CID>
1067845

>  <Formula>
C21H26BrNO2

>  <Molecular Weight>
404.348000

>  <IUPAC Name>
4-benzyl-1-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperidine

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC(=C(C=C1CN2CCC(CC2)CC3=CC=CC=C3)Br)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1CN2CCC(CC2)CC3=CC=CC=C3)Br)OC

>  <InChI Std. ID>
InChI=1S/C21H26BrNO2/c1-24-20-14-21(25-2)19(22)13-18(20)15-23-10-8-17(9-11-23)12-16-6-4-3-5-7-16/h3-7,13-14,17H,8-12,15H2,1-2H3

>  <InChI Key>
AAMIRUAPNCAFAU-UHFFFAOYSA-N

