
 CHEMBL342444

 58 61  0  0  0  0  0  0  0  0999 V2000
    0.3225    0.4476   -2.4856 C   0  0  0  0  0
    1.6832    0.2998   -1.8247 C   0  0  0  0  0
    1.5278    0.1079   -0.3312 N   0  0  0  0  0
    1.0642    0.9424    0.0546 H   0  0  0  0  0
    0.6478   -1.0900   -0.0302 C   0  0  0  0  0
   -0.7104   -0.9496   -0.7032 C   0  0  0  0  0
   -0.5805   -0.7653   -2.2243 C   0  0  0  0  0
   -1.9508   -0.6956   -2.9005 C   0  0  0  0  0
   -2.3785    0.4131   -3.6522 C   0  0  0  0  0
   -3.6281    0.4212   -4.2835 C   0  0  0  0  0
   -4.4717   -0.6785   -4.1741 C   0  0  0  0  0
   -4.0755   -1.7893   -3.4390 C   0  0  0  0  0
   -2.8261   -1.7982   -2.8108 C   0  0  0  0  0
   -6.0015   -0.6662   -4.9561 Cl  0  0  0  0  0
    0.1169   -1.9057   -2.7422 O   0  0  0  0  0
    2.8622   -0.0358    0.3896 C   0  0  0  0  0
    3.7072    1.2295    0.2524 C   0  0  0  0  0
    5.0324    1.1146    1.0280 C   0  0  0  0  0
    5.9994    2.3104    0.8053 C   0  0  0  0  0
    6.4681    2.3056   -0.5987 C   0  0  0  0  0
    6.7608    2.2521   -1.7200 N   0  0  0  0  0
    5.3737    3.6189    1.2762 C   0  0  0  0  0
    4.9714    4.6395    0.3953 C   0  0  0  0  0
    4.3625    5.8188    0.8644 C   0  0  0  0  0
    3.9725    6.8433   -0.0145 C   0  0  0  0  0
    3.3688    8.0064    0.4668 C   0  0  0  0  0
    3.1451    8.1604    1.8313 C   0  0  0  0  0
    3.5299    7.1546    2.7183 C   0  0  0  0  0
    4.1421    5.9813    2.2494 C   0  0  0  0  0
    4.5493    4.9708    3.1295 C   0  0  0  0  0
    5.1611    3.8101    2.6509 C   0  0  0  0  0
   -0.1525    1.3680   -2.1207 H   0  0  0  0  0
    0.4936    0.5708   -3.5626 H   0  0  0  0  0
    2.2452    1.2230   -1.9858 H   0  0  0  0  0
    2.2565   -0.5474   -2.2155 H   0  0  0  0  0
    1.1825   -1.9871   -0.3628 H   0  0  0  0  0
    0.5251   -1.1335    1.0576 H   0  0  0  0  0
   -1.2798   -1.8570   -0.4674 H   0  0  0  0  0
   -1.2601   -0.1073   -0.2632 H   0  0  0  0  0
   -1.7590    1.2970   -3.7816 H   0  0  0  0  0
   -3.9340    1.2882   -4.8653 H   0  0  0  0  0
   -4.7302   -2.6539   -3.3568 H   0  0  0  0  0
   -2.5394   -2.6926   -2.2588 H   0  0  0  0  0
   -0.2957   -2.1628   -3.5910 H   0  0  0  0  0
    3.3702   -0.9120   -0.0281 H   0  0  0  0  0
    2.6308   -0.2202    1.4448 H   0  0  0  0  0
    3.1319    2.0898    0.6126 H   0  0  0  0  0
    3.9384    1.4082   -0.8009 H   0  0  0  0  0
    5.5399    0.1879    0.7270 H   0  0  0  0  0
    4.8084    1.0092    2.0970 H   0  0  0  0  0
    6.8886    2.1399    1.4285 H   0  0  0  0  0
    5.1323    4.5416   -0.6780 H   0  0  0  0  0
    4.1480    6.7519   -1.0844 H   0  0  0  0  0
    3.0820    8.7968   -0.2228 H   0  0  0  0  0
    2.6811    9.0690    2.2080 H   0  0  0  0  0
    3.3561    7.3003    3.7825 H   0  0  0  0  0
    4.4027    5.0868    4.2019 H   0  0  0  0  0
    5.4758    3.0578    3.3725 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  5  1  0  0  0
  3 16  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 22  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  3  0  0  0
 22 31  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
M  CHG  1   3   1
M  END

>  <Chemical Name>
CHEMBL342444

>  <PubChem CID>
91931189

>  <Formula>
C26H28ClN2O+

>  <Molecular Weight>
419.973000

>  <IUPAC Name>
5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-2-naphthalen-2-ylpentanenitrile

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1C[NH+](CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C#N)C3=CC4=CC=CC=C4C=C3

>  <Isomeric SMILES>
C1C[NH+](CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C#N)C3=CC4=CC=CC=C4C=C3

>  <InChI Std. ID>
InChI=1S/C26H27ClN2O/c27-25-11-9-24(10-12-25)26(30)13-16-29(17-14-26)15-3-6-23(19-28)22-8-7-20-4-1-2-5-21(20)18-22/h1-2,4-5,7-12,18,23,30H,3,6,13-17H2/p+1

>  <InChI Key>
CKLCGGQKUDEKPA-UHFFFAOYSA-O

