
 CHEMBL1928247

 73 75  0  0  0  0  0  0  0  0999 V2000
    0.2630    2.6372   -0.7581 C   0  0  0  0  0
    1.7144    2.4316   -1.1429 C   0  0  0  0  0
    2.5364    3.1358   -0.2134 O   0  0  0  0  0
    3.9178    3.0198   -0.5527 C   0  0  0  0  0
    4.7652    3.7536    0.4807 C   0  0  0  0  0
    6.1372    3.6502    0.1084 O   0  0  0  0  0
    6.9938    4.2885    1.0505 C   0  0  0  0  0
    8.3866    4.2805    0.4834 C   0  0  0  0  0
    8.8294    5.3350   -0.3164 C   0  0  0  0  0
   10.1039    5.2988   -0.8924 C   0  0  0  0  0
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    9.2436    3.1938    0.6889 C   0  0  0  0  0
   12.2854    4.2298   -1.2303 N   0  0  0  0  0
   13.0185    2.9665   -1.4000 C   0  0  0  0  0
   14.1886    3.1650   -2.4024 C   0  0  0  0  0
   15.1073    4.2989   -2.1208 N   0  0  0  0  0
   14.2896    5.5139   -1.8775 C   0  0  0  0  0
   13.1607    5.3519   -0.8339 C   0  0  0  0  0
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   19.3639    2.0797   -0.8155 C   0  0  0  0  0
   20.0404    1.3520    0.2389 N   0  0  0  0  0
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   20.4141   -0.0518    1.9334 O   0  0  0  0  0
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   10.4353    6.3679   -1.6959 O   0  0  0  0  0
   10.2813    6.0116   -3.0701 C   0  0  0  0  0
   -0.4007    2.0994   -1.4406 H   0  0  0  0  0
    0.0057    3.7009   -0.7811 H   0  0  0  0  0
    0.0803    2.2864    0.2631 H   0  0  0  0  0
    1.8870    2.8124   -2.1555 H   0  0  0  0  0
    1.9594    1.3642   -1.1140 H   0  0  0  0  0
    4.0952    3.4465   -1.5475 H   0  0  0  0  0
    4.2101    1.9632   -0.5864 H   0  0  0  0  0
    4.6074    3.3155    1.4731 H   0  0  0  0  0
    4.4659    4.8074    0.5271 H   0  0  0  0  0
    6.9645    3.7516    2.0058 H   0  0  0  0  0
    6.6667    5.3201    1.2299 H   0  0  0  0  0
    8.1784    6.1805   -0.5239 H   0  0  0  0  0
   11.1580    2.3159    0.3403 H   0  0  0  0  0
    8.9134    2.3450    1.2834 H   0  0  0  0  0
   12.3575    2.1918   -1.8066 H   0  0  0  0  0
   13.4049    2.6143   -0.4363 H   0  0  0  0  0
   14.7433    2.2258   -2.4972 H   0  0  0  0  0
   13.7540    3.3435   -3.3950 H   0  0  0  0  0
   14.9366    6.3534   -1.5947 H   0  0  0  0  0
   13.8365    5.8040   -2.8355 H   0  0  0  0  0
   13.5864    5.1524    0.1582 H   0  0  0  0  0
   12.6308    6.3064   -0.7618 H   0  0  0  0  0
   15.5032    3.5792   -0.1451 H   0  0  0  0  0
   16.4454    4.9799   -0.6419 H   0  0  0  0  0
   17.7047    3.6396   -2.2966 H   0  0  0  0  0
   16.8248    2.1903   -1.8145 H   0  0  0  0  0
   17.6678    2.4274    0.5127 H   0  0  0  0  0
   18.5607    3.8706    0.0672 H   0  0  0  0  0
   20.1101    2.7430   -1.2652 H   0  0  0  0  0
   19.0787    1.3753   -1.5970 H   0  0  0  0  0
   20.9730    1.6682    0.4849 H   0  0  0  0  0
   18.2503   -0.6135    3.1108 H   0  0  0  0  0
   16.0384   -1.7156    3.1180 H   0  0  0  0  0
   14.8064   -2.0480    0.9880 H   0  0  0  0  0
   15.8255   -1.3256   -1.1554 H   0  0  0  0  0
   18.0557   -0.3107   -1.1867 H   0  0  0  0  0
    9.2183    5.9362   -3.3246 H   0  0  0  0  0
   10.7966    5.0808   -3.3304 H   0  0  0  0  0
   10.7181    6.8136   -3.6720 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
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  2  3  1  0  0  0
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  3  4  1  0  0  0
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 34 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1928247

>  <PubChem CID>
57400562

>  <Formula>
C27H39N3O4

>  <Molecular Weight>
469.626000

>  <IUPAC Name>
N-[4-[4-[4-(2-ethoxyethoxymethyl)-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)N2CCN(CC2)CCCCNC(=O)C3=CC=CC=C3)OC

>  <Isomeric SMILES>
CCOCCOCC1=CC(=C(C=C1)N2CCN(CC2)CCCCNC(=O)C3=CC=CC=C3)OC

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

>  <InChI Key>
CYHIQHDBFGBIFJ-UHFFFAOYSA-N

