
 CHEMBL392013

 90 93  0  0  0  0  0  0  0  0999 V2000
    3.5721   -7.8646   -6.7091 C   0  0  0  0  0
    4.0155   -8.0918   -5.2945 C   0  0  0  0  0
    3.1987   -7.7062   -4.2252 C   0  0  0  0  0
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    5.3724   -8.5917   -1.2100 C   0  0  0  0  0
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    6.3686   -6.3647   -1.1179 C   0  0  0  0  0
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    7.1719   -5.0927    6.4618 O   0  0  0  0  0
    5.8598   -4.7098    6.8522 C   0  0  0  0  0
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    6.6936   -9.2245   -3.5266 H   0  0  0  0  0
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    6.9411   -4.3935    1.6784 H   0  0  0  0  0
    6.4946   -6.6382    2.7614 H   0  0  0  0  0
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    6.8787   -8.1882    0.9045 H   0  0  0  0  0
    5.1942   -8.2681    1.4151 H   0  0  0  0  0
    8.6513   -6.7102    0.6058 H   0  0  0  0  0
    8.7687   -5.9831    2.1832 H   0  0  0  0  0
    9.2516   -3.7300    1.0513 H   0  0  0  0  0
    9.2664   -4.5514   -0.4890 H   0  0  0  0  0
   11.4993   -3.2753    1.6948 H   0  0  0  0  0
   12.6400   -4.5899    1.8592 H   0  0  0  0  0
   12.0104   -6.6396    3.2982 H   0  0  0  0  0
   11.0591   -7.2881    5.4574 H   0  0  0  0  0
    8.9761   -3.5183    5.6674 H   0  0  0  0  0
    9.8917   -2.8944    3.4911 H   0  0  0  0  0
   11.2292   -6.6527    7.8034 H   0  0  0  0  0
   10.3505   -7.4144    9.9610 H   0  0  0  0  0
    7.9651   -7.0578   10.5358 H   0  0  0  0  0
    6.4666   -5.9683    8.9528 H   0  0  0  0  0
    5.8818   -4.0187    7.7018 H   0  0  0  0  0
    5.2432   -5.5876    7.0695 H   0  0  0  0  0
    5.4010   -4.1838    6.0095 H   0  0  0  0  0
    9.9713   -6.3494   -1.1316 H   0  0  0  0  0
   13.6000   -7.5417   -1.4654 H   0  0  0  0  0
   13.0185   -8.7553   -2.5941 H   0  0  0  0  0
   12.3523   -8.6859   -0.9549 H   0  0  0  0  0
    9.7127   -7.3393   -3.3656 H   0  0  0  0  0
   10.0280   -8.6290   -2.2032 H   0  0  0  0  0
   10.9026   -8.5986   -3.7392 H   0  0  0  0  0
   12.9415   -5.4722   -2.8459 H   0  0  0  0  0
   11.3991   -5.4298   -3.6728 H   0  0  0  0  0
   13.6779   -8.2576   -6.1571 H   0  0  0  0  0
   13.7047   -6.7687   -7.1464 H   0  0  0  0  0
   12.4087   -7.9859   -7.3528 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL392013

>  <PubChem CID>
44437524

>  <Formula>
C36H47N3O4

>  <Molecular Weight>
585.789000

>  <IUPAC Name>
[2-[[[4-(2-methoxyphenyl)phenyl]methyl-[2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethyl]carbamoyl]amino]-2-methylpropyl] acetate

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)CN2CCC(CC2)CCN(CC3=CC=C(C=C3)C4=CC=CC=C4OC)C(=O)NC(C)(C)COC(=O)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CN2CCC(CC2)CCN(CC3=CC=C(C=C3)C4=CC=CC=C4OC)C(=O)NC(C)(C)COC(=O)C

>  <InChI Std. ID>
InChI=1S/C36H47N3O4/c1-27-10-12-30(13-11-27)24-38-21-18-29(19-22-38)20-23-39(35(41)37-36(3,4)26-43-28(2)40)25-31-14-16-32(17-15-31)33-8-6-7-9-34(33)42-5/h6-17,29H,18-26H2,1-5H3,(H,37,41)

>  <InChI Key>
AMKLSCYIZASEGV-UHFFFAOYSA-N

