
 CHEMBL1817830

 58 60  0  0  0  0  0  0  0  0999 V2000
    5.7702    1.3856    6.2558 C   0  0  0  0  0
    6.2506    2.6734    6.1407 O   0  0  0  0  0
    6.9649    3.1546    5.0919 C   0  0  0  0  0
    7.4785    4.4542    5.1803 C   0  0  0  0  0
    8.2223    4.9970    4.1343 C   0  0  0  0  0
    8.4545    4.2511    2.9797 C   0  0  0  0  0
    7.9410    2.9478    2.8587 C   0  0  0  0  0
    7.1997    2.3979    3.9176 C   0  0  0  0  0
    8.1544    2.1794    1.5736 C   0  0  0  0  0
    8.8570    0.8784    1.7228 N   0  0  0  0  0
   10.1773    1.0505    2.3787 C   0  0  0  0  0
   10.9282   -0.2844    2.4639 C   0  0  0  0  0
   11.0574   -0.8176    1.0729 C   0  0  0  0  0
   12.1578   -1.0161    0.5804 O   0  0  0  0  0
    9.7799   -1.0309    0.3034 C   0  0  0  0  0
    9.0136    0.3172    0.3522 C   0  0  0  0  0
    9.9728   -1.4531   -1.1931 C   0  0  0  0  0
   10.9064   -2.6338   -1.4587 C   0  0  0  0  0
   12.0212   -2.4382   -2.3046 C   0  0  0  0  0
   12.8764   -3.4957   -2.6150 C   0  0  0  0  0
   12.6405   -4.7649   -2.0875 C   0  0  0  0  0
   11.5489   -4.9737   -1.2387 C   0  0  0  0  0
   10.6866   -3.9170   -0.9216 C   0  0  0  0  0
   13.4666   -5.7918   -2.3988 F   0  0  0  0  0
    8.6324   -1.6802   -1.8882 C   0  0  0  0  0
    8.3006   -0.9126   -3.0210 C   0  0  0  0  0
    7.0794   -1.1025   -3.6738 C   0  0  0  0  0
    6.1730   -2.0545   -3.2031 C   0  0  0  0  0
    6.4843   -2.8171   -2.0765 C   0  0  0  0  0
    7.7042   -2.6345   -1.4199 C   0  0  0  0  0
    4.9889   -2.2351   -3.8374 F   0  0  0  0  0
    2.9733   -4.5083    0.0612 Cl  0  0  0  0  0
    5.2134    1.2944    7.2098 H   0  0  0  0  0
    5.0761    1.1496    5.4203 H   0  0  0  0  0
    6.6169    0.6671    6.2690 H   0  0  0  0  0
    7.2984    5.0455    6.0703 H   0  0  0  0  0
    8.6143    6.0032    4.2148 H   0  0  0  0  0
    9.0245    4.6952    2.1728 H   0  0  0  0  0
    6.8021    1.3963    3.8158 H   0  0  0  0  0
    8.7090    2.8265    0.8547 H   0  0  0  0  0
    7.1472    1.9984    1.1375 H   0  0  0  0  0
   10.0447    1.4291    3.4153 H   0  0  0  0  0
   10.7979    1.7846    1.8155 H   0  0  0  0  0
   11.9237   -0.1380    2.9359 H   0  0  0  0  0
   10.3451   -1.0049    3.0792 H   0  0  0  0  0
    9.2019   -1.8063    0.8514 H   0  0  0  0  0
    9.5733    1.0476   -0.2794 H   0  0  0  0  0
    8.0088    0.1753   -0.1030 H   0  0  0  0  0
   10.4547   -0.5795   -1.6875 H   0  0  0  0  0
   12.2203   -1.4654   -2.7373 H   0  0  0  0  0
   13.7206   -3.3303   -3.2731 H   0  0  0  0  0
   11.3690   -5.9589   -0.8288 H   0  0  0  0  0
    9.8565   -4.1097   -0.2620 H   0  0  0  0  0
    8.9899   -0.1697   -3.4022 H   0  0  0  0  0
    6.8367   -0.5094   -4.5460 H   0  0  0  0  0
    5.7782   -3.5506   -1.7079 H   0  0  0  0  0
    7.9081   -3.2291   -0.5447 H   0  0  0  0  0
    2.9275   -4.7401    1.4166 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
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 10 11  1  0  0  0
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 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1817830

>  <PubChem CID>
56681829

>  <Formula>
C26H26ClF2NO2

>  <Molecular Weight>
457.946000

>  <IUPAC Name>
3-[bis(4-fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperidin-4-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC(=C1)CN2CCC(=O)C(C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.Cl

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CN2CCC(=O)C(C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F.Cl

>  <InChI Std. ID>
InChI=1S/C26H25F2NO2.ClH/c1-31-23-4-2-3-18(15-23)16-29-14-13-25(30)24(17-29)26(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;/h2-12,15,24,26H,13-14,16-17H2,1H3;1H

>  <InChI Key>
ASALBVQUOMZQNH-UHFFFAOYSA-N

