
 CHEMBL2442997

 69 72  0  0  0  0  0  0  0  0999 V2000
    3.0901    2.6282    4.8365 C   0  0  0  0  0
    3.0794    2.3300    3.4465 O   0  0  0  0  0
    3.7596    3.1917    2.6319 C   0  0  0  0  0
    3.4447    3.0937    1.2783 C   0  0  0  0  0
    4.0793    3.9107    0.3354 C   0  0  0  0  0
    5.0824    4.8177    0.7093 C   0  0  0  0  0
    5.3866    4.8985    2.0823 C   0  0  0  0  0
    4.7297    4.1045    3.0346 C   0  0  0  0  0
    5.8101    5.6506   -0.2907 C   0  0  0  0  0
    6.0436    7.0133    0.0171 C   0  0  0  0  0
    6.7241    7.8664   -0.8516 C   0  0  0  0  0
    7.1851    7.3818   -2.0633 C   0  0  0  0  0
    6.9590    6.0486   -2.4052 C   0  0  0  0  0
    6.2742    5.1573   -1.5486 C   0  0  0  0  0
    6.0799    3.8075   -1.9275 N   0  0  0  0  0
    7.0032    2.8800   -1.2337 C   0  0  0  0  0
    6.6535    1.4049   -1.5648 C   0  0  0  0  0
    6.5591    1.0849   -3.0165 N   0  0  0  0  0
    5.5819    2.0341   -3.6035 C   0  0  0  0  0
    5.9091    3.5266   -3.3679 C   0  0  0  0  0
    7.8960    1.1651   -3.6376 C   0  0  0  0  0
    7.9684    0.7308   -5.1135 C   0  0  0  0  0
    9.2678    0.9631   -5.6766 O   0  0  0  0  0
   10.2561    0.0472   -5.2056 C   0  0  0  0  0
   11.5591    0.3053   -5.9402 C   0  0  0  0  0
   12.5883   -0.6749   -5.4451 C   0  0  0  0  0
   13.2098   -0.5025   -4.4005 O   0  0  0  0  0
   12.6961   -1.8107   -6.2041 N   0  0  0  0  0
   13.6587   -2.8386   -5.8704 C   0  0  0  0  0
   13.6452   -3.9491   -6.8941 C   0  0  0  0  0
   13.7558   -5.2794   -6.4984 C   0  0  0  0  0
   13.7765   -6.2701   -7.4766 C   0  0  0  0  0
   13.7006   -5.9090   -8.8164 C   0  0  0  0  0
   13.5950   -4.5644   -9.1272 C   0  0  0  0  0
   13.5582   -3.5805   -8.2022 N   0  0  0  0  0
    2.4543    1.8926    5.3389 H   0  0  0  0  0
    2.6689    3.6211    5.0264 H   0  0  0  0  0
    4.0953    2.5367    5.2599 H   0  0  0  0  0
    2.6972    2.3774    0.9477 H   0  0  0  0  0
    3.7958    3.8134   -0.7105 H   0  0  0  0  0
    6.1644    5.5760    2.4297 H   0  0  0  0  0
    5.0203    4.2103    4.0740 H   0  0  0  0  0
    5.6753    7.4307    0.9524 H   0  0  0  0  0
    6.8896    8.9048   -0.5794 H   0  0  0  0  0
    7.7223    8.0332   -2.7467 H   0  0  0  0  0
    7.3591    5.7127   -3.3563 H   0  0  0  0  0
    6.9469    2.9975   -0.1461 H   0  0  0  0  0
    8.0386    3.0958   -1.5243 H   0  0  0  0  0
    7.3803    0.7389   -1.0837 H   0  0  0  0  0
    5.6856    1.1624   -1.1053 H   0  0  0  0  0
    5.4578    1.8480   -4.6753 H   0  0  0  0  0
    4.5981    1.8183   -3.1639 H   0  0  0  0  0
    6.8113    3.7752   -3.9366 H   0  0  0  0  0
    5.0824    4.1289   -3.7643 H   0  0  0  0  0
    8.5602    0.5025   -3.0698 H   0  0  0  0  0
    8.3409    2.1629   -3.5496 H   0  0  0  0  0
    7.2811    1.3284   -5.7189 H   0  0  0  0  0
    7.6860   -0.3209   -5.2378 H   0  0  0  0  0
    9.9169   -0.9810   -5.3781 H   0  0  0  0  0
   10.4136    0.1853   -4.1309 H   0  0  0  0  0
   11.9184    1.3263   -5.7654 H   0  0  0  0  0
   11.4177    0.2143   -7.0237 H   0  0  0  0  0
   12.3726   -1.8119   -7.1667 H   0  0  0  0  0
   13.4132   -3.2140   -4.8706 H   0  0  0  0  0
   14.6568   -2.3884   -5.8334 H   0  0  0  0  0
   13.8217   -5.5475   -5.4487 H   0  0  0  0  0
   13.8570   -7.3162   -7.1949 H   0  0  0  0  0
   13.7255   -6.6573   -9.6004 H   0  0  0  0  0
   13.5396   -4.2321  -10.1598 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  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 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 11 12  2  0  0  0
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 22 23  1  0  0  0
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 24 59  1  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
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 33 34  1  0  0  0
 33 68  1  0  0  0
 34 35  2  0  0  0
 34 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2442997

>  <PubChem CID>
71061756

>  <Formula>
C28H34N4O3

>  <Molecular Weight>
474.605000

>  <IUPAC Name>
3-[2-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]ethoxy]-N-(pyridin-2-ylmethyl)propanamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=CC=CC=C2N3CCN(CC3)CCOCCC(=O)NCC4=CC=CC=N4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=CC=CC=C2N3CCN(CC3)CCOCCC(=O)NCC4=CC=CC=N4

>  <InChI Std. ID>
InChI=1S/C28H34N4O3/c1-34-25-11-9-23(10-12-25)26-7-2-3-8-27(26)32-17-15-31(16-18-32)19-21-35-20-13-28(33)30-22-24-6-4-5-14-29-24/h2-12,14H,13,15-22H2,1H3,(H,30,33)

>  <InChI Key>
ADYXBCBUZBBOEQ-UHFFFAOYSA-N

