
 CHEMBL1928124

 73 75  0  0  0  0  0  0  0  0999 V2000
   12.4243    3.5818   12.3600 C   0  0  0  0  0
   11.9937    3.7935   10.9225 C   0  0  0  0  0
   12.7972    2.9666   10.0824 O   0  0  0  0  0
   12.4619    3.1434    8.7066 C   0  0  0  0  0
   13.3188    2.2189    7.8494 C   0  0  0  0  0
   12.9894    2.4234    6.4782 O   0  0  0  0  0
   13.7422    1.5743    5.6177 C   0  0  0  0  0
   13.3194    1.8625    4.2006 C   0  0  0  0  0
   13.6891    3.0682    3.5842 C   0  0  0  0  0
   13.2602    3.3679    2.2879 C   0  0  0  0  0
   12.4772    2.4503    1.5850 C   0  0  0  0  0
   12.0811    1.2582    2.2027 C   0  0  0  0  0
   12.5016    0.9649    3.5017 C   0  0  0  0  0
   11.9519    2.7354    0.2318 C   0  0  0  0  0
   10.7666    2.5117   -0.0107 O   0  0  0  0  0
   12.7604    3.2071   -0.7690 N   0  0  0  0  0
   14.2068    3.2956   -0.8396 C   0  0  0  0  0
   14.8818    1.9292   -0.9280 C   0  0  0  0  0
   16.3924    2.0937   -1.1124 C   0  0  0  0  0
   17.1124    0.7400   -1.1347 C   0  0  0  0  0
   18.5425    0.8714   -1.4577 N   0  0  0  0  0
   19.3253    1.5869   -0.4348 C   0  0  0  0  0
   19.4038    0.8950    0.9407 C   0  0  0  0  0
   19.8045   -0.5332    0.8823 N   0  0  0  0  0
   19.3068   -1.2876   -0.2958 C   0  0  0  0  0
   19.1776   -0.4545   -1.5942 C   0  0  0  0  0
   19.8612   -1.2257    2.1317 C   0  0  0  0  0
   19.9608   -0.4871    3.3389 C   0  0  0  0  0
   20.0099   -1.0816    4.6052 C   0  0  0  0  0
   19.9866   -2.4577    4.7207 C   0  0  0  0  0
   19.9269   -3.2342    3.5691 C   0  0  0  0  0
   19.8658   -2.6465    2.2873 C   0  0  0  0  0
   19.8566   -3.4348    1.1610 O   0  0  0  0  0
   19.4859   -4.8003    1.2906 C   0  0  0  0  0
   11.8272    4.1957   13.0401 H   0  0  0  0  0
   13.4810    3.8392   12.4874 H   0  0  0  0  0
   12.3155    2.5302   12.6448 H   0  0  0  0  0
   12.1272    4.8451   10.6456 H   0  0  0  0  0
   10.9387    3.5222   10.8060 H   0  0  0  0  0
   12.6313    4.1859    8.4112 H   0  0  0  0  0
   11.4005    2.9191    8.5450 H   0  0  0  0  0
   13.1362    1.1751    8.1315 H   0  0  0  0  0
   14.3815    2.4309    8.0173 H   0  0  0  0  0
   13.5558    0.5241    5.8719 H   0  0  0  0  0
   14.8149    1.7711    5.7312 H   0  0  0  0  0
   14.2848    3.7955    4.1325 H   0  0  0  0  0
   13.5052    4.3338    1.8573 H   0  0  0  0  0
   11.4250    0.5662    1.6783 H   0  0  0  0  0
   12.1655    0.0432    3.9718 H   0  0  0  0  0
   12.2530    3.2967   -1.6421 H   0  0  0  0  0
   14.5847    3.8589    0.0152 H   0  0  0  0  0
   14.4318    3.8821   -1.7376 H   0  0  0  0  0
   14.4627    1.3602   -1.7669 H   0  0  0  0  0
   14.6806    1.3485   -0.0204 H   0  0  0  0  0
   16.7760    2.7131   -0.2938 H   0  0  0  0  0
   16.5869    2.6317   -2.0487 H   0  0  0  0  0
   16.6383    0.1241   -1.9100 H   0  0  0  0  0
   16.9476    0.2241   -0.1816 H   0  0  0  0  0
   18.9551    2.6101   -0.3084 H   0  0  0  0  0
   20.3481    1.7129   -0.8173 H   0  0  0  0  0
   20.1471    1.4667    1.5082 H   0  0  0  0  0
   18.4339    0.9889    1.4453 H   0  0  0  0  0
   20.0177   -2.0774   -0.5564 H   0  0  0  0  0
   18.3302   -1.7314   -0.0662 H   0  0  0  0  0
   20.1847   -0.3030   -2.0074 H   0  0  0  0  0
   18.6489   -1.0466   -2.3522 H   0  0  0  0  0
   20.0075    0.5964    3.3381 H   0  0  0  0  0
   20.0777   -0.4587    5.4931 H   0  0  0  0  0
   20.0355   -2.9286    5.6982 H   0  0  0  0  0
   19.9506   -4.3107    3.7002 H   0  0  0  0  0
   18.5240   -4.9059    1.8031 H   0  0  0  0  0
   20.2710   -5.3763    1.7900 H   0  0  0  0  0
   19.3717   -5.2095    0.2821 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
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  3  4  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
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  5  6  1  0  0  0
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  6  7  1  0  0  0
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  8  9  2  0  0  0
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 27 32  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
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 31 32  2  0  0  0
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 34 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1928124

>  <PubChem CID>
57395340

>  <Formula>
C27H39N3O4

>  <Molecular Weight>
469.626000

>  <IUPAC Name>
4-(2-ethoxyethoxymethyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOCCOCC1=CC=C(C=C1)C(=O)NCCCCN2CCN(CC2)C3=CC=CC=C3OC

>  <Isomeric SMILES>
CCOCCOCC1=CC=C(C=C1)C(=O)NCCCCN2CCN(CC2)C3=CC=CC=C3OC

>  <InChI Std. ID>
InChI=1S/C27H39N3O4/c1-3-33-20-21-34-22-23-10-12-24(13-11-23)27(31)28-14-6-7-15-29-16-18-30(19-17-29)25-8-4-5-9-26(25)32-2/h4-5,8-13H,3,6-7,14-22H2,1-2H3,(H,28,31)

>  <InChI Key>
CTWFQXKVAMVTEI-UHFFFAOYSA-N

