
 CHEMBL199252

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.4208   -0.9087    1.2514 C   0  0  0  0  0
    2.5171    0.1336    0.5812 N   0  0  0  0  0
    1.0670   -0.1640    1.0385 C   0  0  0  0  0
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   -3.5702    6.3081   -1.0898 Cl  0  0  0  0  0
    0.4880    2.3391    2.4319 O   0  0  0  0  0
    2.6004    0.0008   -0.9578 C   0  0  0  0  0
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    0.7683    0.4057   -3.5924 N   0  0  0  0  0
    3.4640    2.5805   -3.7616 C   0  0  0  0  0
    4.4811    3.1274   -2.9604 C   0  0  0  0  0
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    3.1170   -0.3441   -6.2025 C   0  0  0  0  0
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    5.2376    1.0024   -7.3942 C   0  0  0  0  0
    4.8320    1.3443   -6.1011 C   0  0  0  0  0
    3.2320   -0.8952    2.3288 H   0  0  0  0  0
    4.4643   -0.6424    1.0626 H   0  0  0  0  0
    3.1843   -1.8910    0.8329 H   0  0  0  0  0
    0.7976   -1.1512    0.6450 H   0  0  0  0  0
    1.0778   -0.2231    2.1338 H   0  0  0  0  0
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    2.2718    3.5595    1.0451 H   0  0  0  0  0
    2.0870    2.7090   -0.4755 H   0  0  0  0  0
    2.8862    1.4647    2.2090 H   0  0  0  0  0
    3.9343    1.7268    0.8131 H   0  0  0  0  0
   -1.9296    3.0512    2.0839 H   0  0  0  0  0
   -3.5569    4.6841    1.2539 H   0  0  0  0  0
   -1.0949    5.4274   -2.1871 H   0  0  0  0  0
    0.5520    3.8274   -1.3919 H   0  0  0  0  0
    0.2912    3.2536    2.7153 H   0  0  0  0  0
    1.9332    0.7614   -1.3486 H   0  0  0  0  0
    2.2143   -0.9915   -1.2153 H   0  0  0  0  0
    4.6640   -0.5815   -1.1321 H   0  0  0  0  0
    4.4218    1.1413   -1.1767 H   0  0  0  0  0
    3.9217   -0.9305   -3.3497 H   0  0  0  0  0
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    1.8231    3.1395   -5.0893 H   0  0  0  0  0
    2.2877   -0.9141   -5.7837 H   0  0  0  0  0
    3.0126   -1.4753   -8.0373 H   0  0  0  0  0
    4.8949   -0.2674   -9.0995 H   0  0  0  0  0
    6.0672    1.5288   -7.8618 H   0  0  0  0  0
    5.3790    2.1396   -5.5971 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  7  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
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 33 65  1  0  0  0
M  CHG  1   2   1
M  END

>  <Chemical Name>
CHEMBL199252

>  <PubChem CID>
10722083

>  <Formula>
C29H32ClN2O+

>  <Molecular Weight>
460.038000

>  <IUPAC Name>
5-[4-(4-chlorophenyl)-4-hydroxy-1-methylpiperidin-1-ium-1-yl]-2,2-diphenylpentanenitrile

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C[N+]1(CCC(CC1)(C2=CC=C(C=C2)Cl)O)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C[N+]1(CCC(CC1)(C2=CC=C(C=C2)Cl)O)CCCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H32ClN2O/c1-32(21-18-29(33,19-22-32)26-13-15-27(30)16-14-26)20-8-17-28(23-31,24-9-4-2-5-10-24)25-11-6-3-7-12-25/h2-7,9-16,33H,8,17-22H2,1H3/q+1

>  <InChI Key>
QZWVLZCHZTWITH-UHFFFAOYSA-N

