
 CHEMBL3596495

 65 69  0  0  0  0  0  0  0  0999 V2000
    0.1594    1.1807   -0.2940 C   0  0  0  0  0
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    5.2560   -3.8844    3.2405 C   0  0  0  0  0
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    1.0268   -0.6231   -1.2170 H   0  0  0  0  0
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    1.8124   -2.3780    2.0770 H   0  0  0  0  0
    2.4674   -3.8992    0.2299 H   0  0  0  0  0
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    4.7277   -0.1811    0.0072 H   0  0  0  0  0
    3.3755   -0.3854   -1.0686 H   0  0  0  0  0
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    2.7735    0.9787    0.8919 H   0  0  0  0  0
    4.7170   -3.8424   -1.2305 H   0  0  0  0  0
    5.5622   -2.2948   -1.4391 H   0  0  0  0  0
    4.3673   -4.1403   -3.5372 H   0  0  0  0  0
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    3.4135   -3.9870    2.1935 H   0  0  0  0  0
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    7.9791   -2.0742    2.3574 H   0  0  0  0  0
    6.4950   -1.4348    0.5271 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
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  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  4  9  1  0  0  0
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  5 42  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3596495

>  <PubChem CID>
58993542

>  <Formula>
C30H29F3N2O

>  <Molecular Weight>
490.570000

>  <IUPAC Name>
4-[3-[(1-cyclopropyl-4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzonitrile

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC1N2CCC(CC2)(COCC3=CC(=CC(=C3)C4=CC=C(C=C4)C#N)C(F)(F)F)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CC1N2CCC(CC2)(COCC3=CC(=CC(=C3)C4=CC=C(C=C4)C#N)C(F)(F)F)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C30H29F3N2O/c31-30(32,33)27-17-23(16-25(18-27)24-8-6-22(19-34)7-9-24)20-36-21-29(26-4-2-1-3-5-26)12-14-35(15-13-29)28-10-11-28/h1-9,16-18,28H,10-15,20-21H2

>  <InChI Key>
JJSFBTVUNKEJKM-UHFFFAOYSA-N

