
 CHEMBL1091896

 52 53  0  0  0  0  0  0  0  0999 V2000
    7.1872    0.9553    5.7366 C   0  0  0  0  0
    7.3812    1.7829    4.4966 C   0  0  0  0  0
    8.4906    2.1319    4.1099 O   0  0  0  0  0
    6.2024    2.1193    3.8719 N   0  0  0  0  0
    6.1715    2.9751    2.6994 C   0  0  0  0  0
    6.6423    2.2465    1.4408 C   0  0  0  0  0
    6.4484    3.0612    0.1596 C   0  0  0  0  0
    7.2838    4.3223    0.0990 C   0  0  0  0  0
    6.7532    5.5722    0.4645 C   0  0  0  0  0
    7.5661    6.7065    0.4417 C   0  0  0  0  0
    8.8931    6.6083    0.0197 C   0  0  0  0  0
    9.4205    5.3826   -0.3858 C   0  0  0  0  0
    8.6236    4.2396   -0.3225 C   0  0  0  0  0
   10.7265    5.4198   -0.7942 O   0  0  0  0  0
   11.1360    4.3601   -1.6520 C   0  0  0  0  0
    5.4500    5.5740    0.8812 O   0  0  0  0  0
    4.7257    6.7934    0.7257 C   0  0  0  0  0
    3.2346    6.4718    0.8284 C   0  0  0  0  0
    2.8612    5.9217    2.2123 C   0  0  0  0  0
    1.4451    5.4031    2.3300 C   0  0  0  0  0
    1.1978    4.2461    3.0849 C   0  0  0  0  0
   -0.1015    3.7590    3.2443 C   0  0  0  0  0
   -1.1724    4.4282    2.6571 C   0  0  0  0  0
   -0.9436    5.5852    1.9176 C   0  0  0  0  0
    0.3545    6.0760    1.7605 C   0  0  0  0  0
    6.9139    1.6088    6.5698 H   0  0  0  0  0
    8.1180    0.4334    5.9754 H   0  0  0  0  0
    6.4043    0.2068    5.5827 H   0  0  0  0  0
    5.3239    1.8640    4.3043 H   0  0  0  0  0
    6.7944    3.8504    2.9059 H   0  0  0  0  0
    5.1339    3.3046    2.5828 H   0  0  0  0  0
    6.0769    1.3099    1.3410 H   0  0  0  0  0
    7.6946    1.9594    1.5456 H   0  0  0  0  0
    5.3853    3.2933    0.0188 H   0  0  0  0  0
    6.7133    2.4319   -0.7010 H   0  0  0  0  0
    7.2004    7.6758    0.7624 H   0  0  0  0  0
    9.5222    7.4942    0.0037 H   0  0  0  0  0
    9.0265    3.2657   -0.5821 H   0  0  0  0  0
   12.1229    4.6154   -2.0484 H   0  0  0  0  0
   10.4542    4.2495   -2.5017 H   0  0  0  0  0
   11.2324    3.4204   -1.0986 H   0  0  0  0  0
    4.9207    7.2361   -0.2585 H   0  0  0  0  0
    5.0109    7.5011    1.5119 H   0  0  0  0  0
    2.9753    5.7278    0.0638 H   0  0  0  0  0
    2.6645    7.3818    0.6127 H   0  0  0  0  0
    3.0059    6.7013    2.9706 H   0  0  0  0  0
    3.5483    5.1067    2.4658 H   0  0  0  0  0
    2.0195    3.7135    3.5582 H   0  0  0  0  0
   -0.2778    2.8608    3.8291 H   0  0  0  0  0
   -2.1841    4.0516    2.7811 H   0  0  0  0  0
   -1.7790    6.1132    1.4645 H   0  0  0  0  0
    0.4985    6.9890    1.1923 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  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 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1091896

>  <PubChem CID>
46885287

>  <Formula>
C21H27NO3

>  <Molecular Weight>
341.451000

>  <IUPAC Name>
N-[3-[5-methoxy-2-(3-phenylpropoxy)phenyl]propyl]acetamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)NCCCC1=C(C=CC(=C1)OC)OCCCC2=CC=CC=C2

>  <Isomeric SMILES>
CC(=O)NCCCC1=C(C=CC(=C1)OC)OCCCC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C21H27NO3/c1-17(23)22-14-6-11-19-16-20(24-2)12-13-21(19)25-15-7-10-18-8-4-3-5-9-18/h3-5,8-9,12-13,16H,6-7,10-11,14-15H2,1-2H3,(H,22,23)

>  <InChI Key>
COSKZWNTGJBARX-UHFFFAOYSA-N

