
 CHEMBL356099

 64 67  0  0  0  0  0  0  0  0999 V2000
    3.5422   -0.8766    1.0920 C   0  0  0  0  0
    2.7116    0.2761    0.4971 N   0  0  0  0  0
    1.2539    0.0573    0.9487 C   0  0  0  0  0
    0.3521    1.2307    0.5815 C   0  0  0  0  0
    0.8714    2.5678    1.1369 C   0  0  0  0  0
    2.3371    2.7649    0.7142 C   0  0  0  0  0
    3.2109    1.5848    1.1151 C   0  0  0  0  0
   -0.0644    3.7186    0.7521 C   0  0  0  0  0
    0.3606    4.8414    0.0205 C   0  0  0  0  0
   -0.5271    5.8766   -0.2979 C   0  0  0  0  0
   -1.8543    5.8088    0.1110 C   0  0  0  0  0
   -2.3020    4.7149    0.8413 C   0  0  0  0  0
   -1.4145    3.6826    1.1615 C   0  0  0  0  0
   -2.9390    7.0825   -0.2811 Cl  0  0  0  0  0
    0.8796    2.4600    2.5679 O   0  0  0  0  0
    2.7954    0.2170   -1.0452 C   0  0  0  0  0
    4.2028    0.4297   -1.6039 C   0  0  0  0  0
    4.2400    0.4309   -3.1444 C   0  0  0  0  0
    3.7727   -0.8850   -3.8241 C   0  0  0  0  0
    3.6601   -0.7908   -5.3428 C   0  0  0  0  0
    2.6946   -1.5734   -6.0028 C   0  0  0  0  0
    2.5403   -1.5077   -7.3889 C   0  0  0  0  0
    3.3542   -0.6666   -8.1409 C   0  0  0  0  0
    4.3284    0.1009   -7.5085 C   0  0  0  0  0
    4.4842    0.0368   -6.1212 C   0  0  0  0  0
    4.5980   -2.0811   -3.3682 C   0  0  0  0  0
    5.9820   -2.1427   -3.5936 C   0  0  0  0  0
    6.7294   -3.2320   -3.1428 C   0  0  0  0  0
    6.1045   -4.2760   -2.4650 C   0  0  0  0  0
    4.7295   -4.2382   -2.2471 C   0  0  0  0  0
    3.9793   -3.1510   -2.6992 C   0  0  0  0  0
    3.3771   -0.9025    2.1740 H   0  0  0  0  0
    4.6002   -0.6916    0.8902 H   0  0  0  0  0
    3.2111   -1.8134    0.6339 H   0  0  0  0  0
    0.9007   -0.8682    0.4789 H   0  0  0  0  0
    1.2661   -0.0944    2.0349 H   0  0  0  0  0
    0.2172    1.2919   -0.5047 H   0  0  0  0  0
   -0.6382    1.0015    0.9952 H   0  0  0  0  0
    2.7487    3.6559    1.2064 H   0  0  0  0  0
    2.4182    2.9319   -0.3660 H   0  0  0  0  0
    3.2119    1.4508    2.2039 H   0  0  0  0  0
    4.2493    1.7355    0.8060 H   0  0  0  0  0
    1.3870    4.9547   -0.3185 H   0  0  0  0  0
   -0.1740    6.7367   -0.8628 H   0  0  0  0  0
   -3.3378    4.6611    1.1691 H   0  0  0  0  0
   -1.7960    2.8486    1.7494 H   0  0  0  0  0
    0.5395    3.2960    2.9439 H   0  0  0  0  0
    2.1238    0.9789   -1.4481 H   0  0  0  0  0
    2.4013   -0.7644   -1.3267 H   0  0  0  0  0
    4.8954   -0.3290   -1.2283 H   0  0  0  0  0
    4.5932    1.3997   -1.2783 H   0  0  0  0  0
    5.2690    0.6715   -3.4399 H   0  0  0  0  0
    3.6176    1.2613   -3.5045 H   0  0  0  0  0
    2.7408   -1.0389   -3.4797 H   0  0  0  0  0
    2.0524   -2.2487   -5.4412 H   0  0  0  0  0
    1.7881   -2.1176   -7.8833 H   0  0  0  0  0
    3.2368   -0.6164   -9.2206 H   0  0  0  0  0
    4.9727    0.7482   -8.0990 H   0  0  0  0  0
    5.2655    0.6429   -5.6716 H   0  0  0  0  0
    6.4924   -1.3508   -4.1380 H   0  0  0  0  0
    7.7990   -3.2742   -3.3358 H   0  0  0  0  0
    6.6879   -5.1303   -2.1287 H   0  0  0  0  0
    4.2415   -5.0692   -1.7433 H   0  0  0  0  0
    2.9039   -3.1600   -2.5411 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  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 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  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 39  1  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
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 13 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
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 18 19  1  0  0  0
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 19 26  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 58  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 63  1  0  0  0
 31 64  1  0  0  0
M  CHG  1   2   1
M  END

>  <Chemical Name>
CHEMBL356099

>  <PubChem CID>
11801020

>  <Formula>
C28H33ClNO+

>  <Molecular Weight>
435.028000

>  <IUPAC Name>
4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)-1-methylpiperidin-1-ium-4-ol

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

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

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

>  <InChI Std. ID>
InChI=1S/C28H33ClNO/c1-30(21-18-28(31,19-22-30)25-14-16-26(29)17-15-25)20-8-13-27(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-12,14-17,27,31H,8,13,18-22H2,1H3/q+1

>  <InChI Key>
BLRXPGTWNXGJCF-UHFFFAOYSA-N

