
 CHEMBL335302

 61 63  0  0  0  0  0  0  0  0999 V2000
   16.3003   10.6513    0.0717 C   0  0  0  0  0
   15.6189    9.2902   -0.0200 C   0  0  0  0  0
   14.4003    9.1597    0.7980 N   0  0  0  0  0
   13.3762   10.1788    0.5094 C   0  0  0  0  0
   12.8008   10.1966   -0.9034 C   0  0  0  0  0
   13.8929    7.7744    0.6722 C   0  0  0  0  0
   12.6859    7.4879    1.4967 C   0  0  0  0  0
   12.4271    7.4700    2.8513 C   0  0  0  0  0
   11.0761    7.0682    2.9959 C   0  0  0  0  0
   10.5956    6.8590    1.7193 C   0  0  0  0  0
   11.5651    7.1381    0.8061 O   0  0  0  0  0
    9.3260    6.3211    1.1731 C   0  0  0  0  0
    9.4664    4.8963    1.1998 O   0  0  0  0  0
   10.0364    4.3539    0.0806 C   0  0  0  0  0
   10.1004    4.8944   -1.0145 O   0  0  0  0  0
   10.6501    2.9955    0.4344 C   0  0  0  0  0
   10.4738    1.9974   -0.7519 C   0  0  0  0  0
   11.2126    0.6568   -0.5618 C   0  0  0  0  0
   10.6106   -0.2035    0.5457 C   0  0  0  0  0
    9.1253   -0.4601    0.3127 C   0  0  0  0  0
    8.3424    0.8280    0.0791 C   0  0  0  0  0
    8.9786    1.6927   -1.0118 C   0  0  0  0  0
   12.0744    3.2311    0.9269 C   0  0  0  0  0
   12.3086    3.3299    2.3096 C   0  0  0  0  0
   13.5834    3.6154    2.8032 C   0  0  0  0  0
   14.6417    3.8053    1.9202 C   0  0  0  0  0
   14.4250    3.7188    0.5460 C   0  0  0  0  0
   13.1474    3.4455    0.0504 C   0  0  0  0  0
   17.2711   10.6153   -0.4356 H   0  0  0  0  0
   16.4763   10.9388    1.1136 H   0  0  0  0  0
   15.7104   11.4352   -0.4143 H   0  0  0  0  0
   16.3494    8.5472    0.3251 H   0  0  0  0  0
   15.4172    9.0624   -1.0738 H   0  0  0  0  0
   13.7834   11.1710    0.7348 H   0  0  0  0  0
   12.5464   10.0786    1.2203 H   0  0  0  0  0
   13.5727   10.3851   -1.6549 H   0  0  0  0  0
   12.0594   10.9982   -0.9866 H   0  0  0  0  0
   12.2953    9.2579   -1.1497 H   0  0  0  0  0
   14.6761    7.0805    1.0047 H   0  0  0  0  0
   13.6892    7.5277   -0.3778 H   0  0  0  0  0
   13.1388    7.6999    3.6315 H   0  0  0  0  0
   10.5327    6.9068    3.9150 H   0  0  0  0  0
    9.1031    6.7063    0.1726 H   0  0  0  0  0
    8.4866    6.5854    1.8238 H   0  0  0  0  0
   10.0767    2.5946    1.2790 H   0  0  0  0  0
   10.8735    2.4643   -1.6618 H   0  0  0  0  0
   12.2789    0.8114   -0.3674 H   0  0  0  0  0
   11.1626    0.0965   -1.5052 H   0  0  0  0  0
   11.1415   -1.1616    0.5899 H   0  0  0  0  0
   10.7561    0.2815    1.5180 H   0  0  0  0  0
    9.0058   -1.1154   -0.5590 H   0  0  0  0  0
    8.7058   -0.9968    1.1715 H   0  0  0  0  0
    7.3138    0.5813   -0.2055 H   0  0  0  0  0
    8.2742    1.3908    1.0162 H   0  0  0  0  0
    8.8903    1.1652   -1.9710 H   0  0  0  0  0
    8.4029    2.6188   -1.1224 H   0  0  0  0  0
   11.4904    3.2081    3.0172 H   0  0  0  0  0
   13.7423    3.7036    3.8730 H   0  0  0  0  0
   15.6329    4.0320    2.3033 H   0  0  0  0  0
   15.2499    3.8773   -0.1431 H   0  0  0  0  0
   12.9980    3.4147   -1.0264 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
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 17 22  1  0  0  0
 17 18  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
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 25 26  2  0  0  0
 25 58  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL335302

>  <PubChem CID>
10339941

>  <Formula>
C24H33NO3

>  <Molecular Weight>
383.532000

>  <IUPAC Name>
[5-(diethylaminomethyl)furan-2-yl]methyl 2-cyclohexyl-2-phenylacetate

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)CC1=CC=C(O1)COC(=O)C(C2CCCCC2)C3=CC=CC=C3

>  <Isomeric SMILES>
CCN(CC)CC1=CC=C(O1)COC(=O)C(C2CCCCC2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C24H33NO3/c1-3-25(4-2)17-21-15-16-22(28-21)18-27-24(26)23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5,7-8,11-12,15-16,20,23H,3-4,6,9-10,13-14,17-18H2,1-2H3

>  <InChI Key>
CQWFYYRUUDKDRN-UHFFFAOYSA-N

