
 CHEMBL292275

 65 67  0  0  0  0  0  0  0  0999 V2000
    4.9582    7.2503   -7.5327 C   0  0  0  0  0
    4.0943    7.0963   -6.2954 C   0  0  0  0  0
    4.9231    7.0774   -5.1260 O   0  0  0  0  0
    5.4398    5.8687   -4.7821 C   0  0  0  0  0
    5.1984    4.8253   -5.3774 O   0  0  0  0  0
    6.2770    5.9511   -3.6834 N   0  0  0  0  0
    6.7153    4.7027   -3.0619 C   0  0  0  0  0
    7.9856    4.8706   -2.2112 C   0  0  0  0  0
    7.9519    6.0114   -1.2721 N   0  0  0  0  0
    7.6410    7.2360   -2.0394 C   0  0  0  0  0
    6.3471    7.1599   -2.8637 C   0  0  0  0  0
    7.0251    5.7686   -0.1538 C   0  0  0  0  0
    7.1310    6.8169    0.9599 C   0  0  0  0  0
    8.5743    6.9923    1.4145 C   0  0  0  0  0
    8.6231    7.9307    2.4913 O   0  0  0  0  0
    9.8677    8.0877    3.0403 C   0  0  0  0  0
    9.8838    8.5743    4.3471 C   0  0  0  0  0
   11.0958    8.7450    5.0223 C   0  0  0  0  0
   12.3038    8.4532    4.3759 C   0  0  0  0  0
   12.2871    7.9783    3.0625 C   0  0  0  0  0
   11.0741    7.8048    2.3958 C   0  0  0  0  0
   13.6259    8.6085    5.0351 C   0  0  0  0  0
   14.5751    7.9073    4.6981 O   0  0  0  0  0
   13.7507    9.6696    6.0650 C   0  0  0  0  0
   14.8664    9.7527    6.8042 C   0  0  0  0  0
   15.0613   10.7849    7.8272 C   0  0  0  0  0
   16.3350   11.3382    7.9989 C   0  0  0  0  0
   16.5628   12.3165    8.9733 C   0  0  0  0  0
   15.5215   12.7452    9.7953 C   0  0  0  0  0
   14.2549   12.1820    9.6385 C   0  0  0  0  0
   14.0252   11.2047    8.6688 C   0  0  0  0  0
   15.6078   13.6898   10.7795 O   0  0  0  0  0
   16.8824   14.2839   10.9859 C   0  0  0  0  0
    4.3405    7.3253   -8.4317 H   0  0  0  0  0
    5.6395    6.4018   -7.6447 H   0  0  0  0  0
    5.5813    8.1485   -7.4547 H   0  0  0  0  0
    3.4601    6.2037   -6.3523 H   0  0  0  0  0
    3.4276    7.9589   -6.2006 H   0  0  0  0  0
    6.8952    3.9490   -3.8359 H   0  0  0  0  0
    5.8858    4.3401   -2.4438 H   0  0  0  0  0
    8.2002    3.9390   -1.6720 H   0  0  0  0  0
    8.8397    5.0197   -2.8856 H   0  0  0  0  0
    7.6157    8.1167   -1.3880 H   0  0  0  0  0
    8.4790    7.4178   -2.7261 H   0  0  0  0  0
    5.4670    7.1629   -2.2093 H   0  0  0  0  0
    6.2807    8.0508   -3.4980 H   0  0  0  0  0
    7.2681    4.7971    0.2959 H   0  0  0  0  0
    5.9830    5.7026   -0.4856 H   0  0  0  0  0
    6.5120    6.5100    1.8114 H   0  0  0  0  0
    6.7223    7.7817    0.6376 H   0  0  0  0  0
    9.1642    7.3755    0.5751 H   0  0  0  0  0
    8.9728    6.0259    1.7466 H   0  0  0  0  0
    8.9461    8.7984    4.8501 H   0  0  0  0  0
   11.0682    9.0800    6.0546 H   0  0  0  0  0
   13.2182    7.7437    2.5510 H   0  0  0  0  0
   11.1132    7.4482    1.3707 H   0  0  0  0  0
   12.9422   10.3787    6.1727 H   0  0  0  0  0
   15.6884    9.0585    6.6485 H   0  0  0  0  0
   17.1611   11.0197    7.3662 H   0  0  0  0  0
   17.5663   12.7207    9.0601 H   0  0  0  0  0
   13.4388   12.5035   10.2821 H   0  0  0  0  0
   13.0306   10.7734    8.5907 H   0  0  0  0  0
   16.7860   15.0061   11.8018 H   0  0  0  0  0
   17.2119   14.8291   10.0949 H   0  0  0  0  0
   17.6220   13.5354   11.2886 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
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 12 48  1  0  0  0
 13 14  1  0  0  0
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 14 52  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
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 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 56  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL292275

>  <PubChem CID>
44304031

>  <Formula>
C26H32N2O5

>  <Molecular Weight>
452.551000

>  <IUPAC Name>
ethyl 4-[3-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]propyl]piperazine-1-carboxylate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)C(=O)C=CC3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CCOC(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)C(=O)/C=C/C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C26H32N2O5/c1-3-32-26(30)28-18-16-27(17-19-28)15-4-20-33-24-12-8-22(9-13-24)25(29)14-7-21-5-10-23(31-2)11-6-21/h5-14H,3-4,15-20H2,1-2H3/b14-7+

>  <InChI Key>
BYKHDCPMWIUHPJ-VGOFMYFVSA-N

