
 CHEMBL56835

 73 76  0  0  0  0  0  0  0  0999 V2000
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    0.9594    3.1273    0.7798 C   0  0  0  0  0
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    4.2046    1.0593    3.4422 C   0  0  0  0  0
    3.9010    2.0057    2.4593 C   0  0  0  0  0
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    5.0047    1.7933   -1.0971 H   0  0  0  0  0
    4.6415    2.8347   -3.2588 H   0  0  0  0  0
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    4.4983    5.9756   -0.4780 H   0  0  0  0  0
    3.0436    5.3125   -1.1552 H   0  0  0  0  0
    4.9198    3.9696    0.8311 H   0  0  0  0  0
    3.3187    4.5871    1.1426 H   0  0  0  0  0
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    6.9825    5.9879   -2.6247 H   0  0  0  0  0
    8.9177    4.5678   -1.9367 H   0  0  0  0  0
   10.4289    6.3823   -1.1265 H   0  0  0  0  0
    9.0506    7.3602   -0.6684 H   0  0  0  0  0
   10.0376    5.4315   -3.6875 H   0  0  0  0  0
   11.2611    6.7111   -3.4976 H   0  0  0  0  0
    9.9935    6.8342   -4.7488 H   0  0  0  0  0
   10.6548    9.2459   -4.4371 H   0  0  0  0  0
   10.5179   10.4160   -6.6173 H   0  0  0  0  0
    8.3104   10.8526   -7.6606 H   0  0  0  0  0
    6.2295   10.1150   -6.5257 H   0  0  0  0  0
    6.3575    8.9067   -4.3646 H   0  0  0  0  0
    9.7335    2.9894   -0.4446 H   0  0  0  0  0
    7.8957    5.5040    3.4208 H   0  0  0  0  0
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    3.3750   -0.1218   -0.1423 H   0  0  0  0  0
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    4.4732   -1.0272    3.8879 H   0  0  0  0  0
    4.4094    1.3856    4.4585 H   0  0  0  0  0
    3.8567    3.0488    2.7642 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
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  2  4  1  0  0  0
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 33 34  2  0  0  0
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 38 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL56835

>  <PubChem CID>
9850582

>  <Formula>
C31H35Cl2N3O2

>  <Molecular Weight>
552.540000

>  <IUPAC Name>
N-[4-(4-acetamido-4-phenylpiperidin-1-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)NC1(CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(=O)NC1(CCN(CC1)CCC(CN(C)C(=O)C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)

>  <InChI Key>
PGKXDIMONUAMFR-UHFFFAOYSA-N

