
 AKOS003669690

 52 53  0  0  0  0  0  0  0  0999 V2000
    7.1328   -5.5715   -5.5254 C   0  0  0  0  0
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    5.1318   -4.6101   -6.3202 C   0  0  0  0  0
    5.4136   -4.9026   -7.6642 C   0  0  0  0  0
    4.3936   -4.9353   -8.6167 C   0  0  0  0  0
    3.0838   -4.6640   -8.2401 C   0  0  0  0  0
    2.7943   -4.3487   -6.9117 C   0  0  0  0  0
    3.8094   -4.3079   -5.9377 C   0  0  0  0  0
    3.3834   -3.9111   -4.5547 C   0  0  0  0  0
    2.2132   -3.6293   -4.3040 O   0  0  0  0  0
    4.3564   -3.8327   -3.5829 N   0  0  0  0  0
    4.0469   -3.4144   -2.2368 C   0  0  0  0  0
    3.6099   -4.5558   -1.3071 C   0  0  0  0  0
    4.6864   -5.5864   -1.0378 N   0  0  0  0  0
    4.7864   -6.1534   -1.9295 H   0  0  0  0  0
    6.0571   -5.0289   -0.7087 C   0  0  0  0  0
    7.0636   -6.1196   -0.2789 C   0  0  0  0  0
    6.5164   -6.9490    0.8156 N   0  0  0  0  0
    5.2885   -7.6465    0.3528 C   0  0  0  0  0
    4.1973   -6.6162   -0.0150 C   0  0  0  0  0
    6.5732   -6.5195    2.1444 C   0  0  0  0  0
    7.2103   -5.3317    2.5426 C   0  0  0  0  0
    7.2464   -4.9162    3.8817 C   0  0  0  0  0
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    4.8574   -7.5717   -3.3815 Cl  0  0  0  0  0
    7.9204   -5.2330   -6.2050 H   0  0  0  0  0
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    6.4288   -5.1010   -7.9931 H   0  0  0  0  0
    4.6250   -5.1734   -9.6514 H   0  0  0  0  0
    2.2856   -4.6923   -8.9773 H   0  0  0  0  0
    1.7640   -4.1308   -6.6357 H   0  0  0  0  0
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    7.2753   -6.7690   -1.1377 H   0  0  0  0  0
    8.0315   -5.6778   -0.0178 H   0  0  0  0  0
    4.8918   -8.3581    1.0808 H   0  0  0  0  0
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    3.8934   -6.0521    0.8740 H   0  0  0  0  0
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    6.6942   -5.3782    5.9110 H   0  0  0  0  0
    5.6317   -7.5329    5.2898 H   0  0  0  0  0
    5.6072   -8.2795    2.9814 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
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 12 37  1  0  0  0
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 14 20  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
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 17 18  1  0  0  0
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 18 21  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
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 25 26  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
M  CHG  2  14   1  27  -1
M  END

>  <Chemical Name>
AKOS003669690

>  <PubChem CID>
43834178

>  <Formula>
C20H26ClN3O2

>  <Molecular Weight>
375.897000

>  <IUPAC Name>
2-methoxy-N-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]benzamide;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC=C1C(=O)NCC[NH+]2CCN(CC2)C3=CC=CC=C3.[Cl-]

>  <Isomeric SMILES>
COC1=CC=CC=C1C(=O)NCC[NH+]2CCN(CC2)C3=CC=CC=C3.[Cl-]

>  <InChI Std. ID>
InChI=1S/C20H25N3O2.ClH/c1-25-19-10-6-5-9-18(19)20(24)21-11-12-22-13-15-23(16-14-22)17-7-3-2-4-8-17;/h2-10H,11-16H2,1H3,(H,21,24);1H

>  <InChI Key>
FYJIYXZIDDTVII-UHFFFAOYSA-N

