
 CHEMBL178136

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.4819    0.4141    1.9884 C   0  0  0  0  0
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    2.0548    0.8887    2.7900 H   0  0  0  0  0
    1.6663   -0.1567   -0.0556 H   0  0  0  0  0
    3.2020   -0.0572    0.7827 H   0  0  0  0  0
    1.3978    2.2754   -0.0260 H   0  0  0  0  0
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    4.0216    1.2954   -1.2555 H   0  0  0  0  0
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    3.5145    5.1389   -1.5628 H   0  0  0  0  0
    3.6329    4.9775    0.8820 H   0  0  0  0  0
    2.0817    4.5144    0.2287 H   0  0  0  0  0
    2.6954    2.9449    1.9611 H   0  0  0  0  0
    5.2113    2.2135    0.3312 H   0  0  0  0  0
    4.6325    1.3691    1.7340 H   0  0  0  0  0
    6.3450    4.3938    0.5274 H   0  0  0  0  0
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    4.8529    2.3162    3.9997 H   0  0  0  0  0
    5.0049    2.7700   -2.9965 H   0  0  0  0  0
    3.5244    0.9061   -3.7528 H   0  0  0  0  0
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    1.3288    2.1313   -3.8673 H   0  0  0  0  0
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    1.2780   -0.0967   -9.1795 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
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  2  3  1  0  0  0
  2 39  1  0  0  0
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  3  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL178136

>  <PubChem CID>
44389704

>  <Formula>
C29H33Cl2N3O

>  <Molecular Weight>
510.503000

>  <IUPAC Name>
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-ethylpiperidin-1-yl]piperidin-1-yl]-quinolin-6-ylmethanone

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1CN(CCC1CC2=CC(=C(C=C2)Cl)Cl)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)N=CC=C5

>  <Isomeric SMILES>
CC[C@@H]1CN(CC[C@@H]1CC2=CC(=C(C=C2)Cl)Cl)C3CCN(CC3)C(=O)C4=CC5=C(C=C4)N=CC=C5

>  <InChI Std. ID>
InChI=1S/C29H33Cl2N3O/c1-2-21-19-34(13-9-22(21)16-20-5-7-26(30)27(31)17-20)25-10-14-33(15-11-25)29(35)24-6-8-28-23(18-24)4-3-12-32-28/h3-8,12,17-18,21-22,25H,2,9-11,13-16,19H2,1H3/t21-,22-/m1/s1

>  <InChI Key>
ARYIMOASXQFMAS-FGZHOGPDSA-N

