
 CHEMBL20826

 65 69  0  0  0  0  0  0  0  0999 V2000
    1.7328   -1.7548   -1.0725 C   0  0  0  0  0
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    1.1603   -1.8869    1.8434 H   0  0  0  0  0
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    2.1650    0.5169   -5.4478 H   0  0  0  0  0
    1.8201    0.5743   -3.0068 H   0  0  0  0  0
    6.0532    1.3071   -1.1553 H   0  0  0  0  0
    6.1699    1.4561    0.5706 H   0  0  0  0  0
    4.3990    3.2551    0.5543 H   0  0  0  0  0
    4.2987    3.1741   -1.1830 H   0  0  0  0  0
    8.3842    5.1731   -0.6398 H   0  0  0  0  0
    7.4685    6.0301   -1.8737 H   0  0  0  0  0
    9.6973    5.5920   -2.7017 H   0  0  0  0  0
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    7.7589    6.1833   -4.0592 H   0  0  0  0  0
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  1 36  1  0  0  0
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  2  3  1  0  0  0
  2 10  1  0  0  0
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  3  4  2  0  0  0
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  5 39  1  0  0  0
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  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL20826

>  <PubChem CID>
10228092

>  <Formula>
C29H30ClN3O2

>  <Molecular Weight>
488.028000

>  <IUPAC Name>
1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[2-(4-chlorophenyl)-1-methylpyrrolo[3,2-c]pyridin-3-yl]propan-1-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(C=NC=C2)C(=C1C3=CC=C(C=C3)Cl)CCC(=O)N4CCC(CC4)(CC5=CC=CC=C5)O

>  <Isomeric SMILES>
CN1C2=C(C=NC=C2)C(=C1C3=CC=C(C=C3)Cl)CCC(=O)N4CCC(CC4)(CC5=CC=CC=C5)O

>  <InChI Std. ID>
InChI=1S/C29H30ClN3O2/c1-32-26-13-16-31-20-25(26)24(28(32)22-7-9-23(30)10-8-22)11-12-27(34)33-17-14-29(35,15-18-33)19-21-5-3-2-4-6-21/h2-10,13,16,20,35H,11-12,14-15,17-19H2,1H3

>  <InChI Key>
AMKINZCRNCDIPJ-UHFFFAOYSA-N

