
 CHEMBL22650

 65 67  0  0  0  0  0  0  0  0999 V2000
    7.5219    0.0713    2.6193 C   0  0  0  0  0
    6.1231    0.6604    2.6690 C   0  0  0  0  0
    5.8665    1.4802    3.8611 N   0  0  0  0  0
    5.6469    0.7707    5.1254 C   0  0  0  0  0
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    5.9832    2.8758    3.9432 C   0  0  0  0  0
    5.9912    3.4707    5.0243 O   0  0  0  0  0
    6.0871    3.7239    2.7283 C   0  0  0  0  0
    6.9711    4.8068    2.7499 C   0  0  0  0  0
    7.0119    5.7058    1.6772 C   0  0  0  0  0
    6.1771    5.5460    0.5569 C   0  0  0  0  0
    5.3473    4.4230    0.5283 C   0  0  0  0  0
    5.2480    3.5588    1.6259 C   0  0  0  0  0
    6.2131    6.4705   -0.5132 N   0  0  0  0  0
    5.0178    7.3677   -0.7242 C   0  0  0  0  0
    3.7820    6.6731   -1.3220 C   0  0  0  0  0
    2.7133    6.2026   -0.3351 C   0  0  0  0  0
    2.4469    7.0825    0.7909 N   0  0  0  0  0
    3.6488    7.6145    1.4214 C   0  0  0  0  0
    4.6751    8.2684    0.4833 C   0  0  0  0  0
    4.1855    9.6445    0.0024 C   0  0  0  0  0
    1.3362    8.0083    0.6341 C   0  0  0  0  0
    0.0244    7.2715    0.6914 C   0  0  0  0  0
   -0.7234    7.1335    1.7952 C   0  0  0  0  0
    7.4596    6.9244   -1.0351 C   0  0  0  0  0
    7.8047    8.2762   -1.1857 C   0  0  0  0  0
    9.0574    8.6578   -1.6826 C   0  0  0  0  0
    9.9947    7.6930   -2.0382 C   0  0  0  0  0
    9.6830    6.3462   -1.8914 C   0  0  0  0  0
    8.4325    5.9703   -1.3921 C   0  0  0  0  0
    7.6907   -0.4059    1.6483 H   0  0  0  0  0
    7.6578   -0.6972    3.3839 H   0  0  0  0  0
    8.2832    0.8441    2.7613 H   0  0  0  0  0
    5.3719   -0.1373    2.6386 H   0  0  0  0  0
    5.9947    1.2387    1.7577 H   0  0  0  0  0
    5.1876   -0.2013    4.9153 H   0  0  0  0  0
    4.9178    1.3413    5.7139 H   0  0  0  0  0
    7.6372   -0.0500    5.4639 H   0  0  0  0  0
    6.6575    0.1265    6.9201 H   0  0  0  0  0
    7.3966    1.5490    6.1674 H   0  0  0  0  0
    7.6089    4.9743    3.6155 H   0  0  0  0  0
    7.6905    6.5547    1.7322 H   0  0  0  0  0
    4.7577    4.2074   -0.3563 H   0  0  0  0  0
    4.4996    2.7716    1.6083 H   0  0  0  0  0
    5.3072    8.0364   -1.5470 H   0  0  0  0  0
    4.0834    5.8422   -1.9712 H   0  0  0  0  0
    3.2913    7.3995   -1.9862 H   0  0  0  0  0
    1.7998    5.9910   -0.9049 H   0  0  0  0  0
    2.9759    5.2297    0.0799 H   0  0  0  0  0
    3.3831    8.3150    2.2239 H   0  0  0  0  0
    4.1324    6.7863    1.9506 H   0  0  0  0  0
    5.5841    8.4574    1.0692 H   0  0  0  0  0
    3.3555    9.5660   -0.7047 H   0  0  0  0  0
    4.9921   10.1821   -0.5075 H   0  0  0  0  0
    3.8618   10.2634    0.8456 H   0  0  0  0  0
    1.3945    8.5653   -0.3072 H   0  0  0  0  0
    1.3410    8.7570    1.4367 H   0  0  0  0  0
   -0.3236    6.8202   -0.2339 H   0  0  0  0  0
   -0.4048    7.5417    2.7493 H   0  0  0  0  0
   -1.6522    6.5728    1.7714 H   0  0  0  0  0
    7.1259    9.0669   -0.8861 H   0  0  0  0  0
    9.3015    9.7125   -1.7805 H   0  0  0  0  0
   10.9670    7.9902   -2.4215 H   0  0  0  0  0
   10.4090    5.5844   -2.1616 H   0  0  0  0  0
    8.2087    4.9107   -1.2896 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  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  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
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 11 12  1  0  0  0
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 14 25  1  0  0  0
 14 15  1  0  0  0
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 17 18  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 59  1  0  0  0
 24 60  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 27 28  2  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 64  1  0  0  0
 30 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL22650

>  <PubChem CID>
10431414

>  <Formula>
C26H35N3O

>  <Molecular Weight>
405.586000

>  <IUPAC Name>
N,N-diethyl-4-(N-[(3S,4R)-3-methyl-1-prop-2-enylpiperidin-4-yl]anilino)benzamide

>  <XlogP>
5.500

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN(CC)C(=O)C1=CC=C(C=C1)N(C2CCN(CC2C)CC=C)C3=CC=CC=C3

>  <Isomeric SMILES>
CCN(CC)C(=O)C1=CC=C(C=C1)N([C@@H]2CCN(C[C@@H]2C)CC=C)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C26H35N3O/c1-5-18-27-19-17-25(21(4)20-27)29(23-11-9-8-10-12-23)24-15-13-22(14-16-24)26(30)28(6-2)7-3/h5,8-16,21,25H,1,6-7,17-20H2,2-4H3/t21-,25+/m0/s1

>  <InChI Key>
DZIVFTSZIVQCKX-SQJMNOBHSA-N

