
 CHEMBL206831

 69 73  0  0  0  0  0  0  0  0999 V2000
    0.8899    1.7320   -0.8102 C   0  0  0  0  0
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   -1.1948    1.2356    1.8992 H   0  0  0  0  0
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  1  6  1  0  0  0
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  1 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL206831

>  <PubChem CID>
11533835

>  <Formula>
C28H31F4N5O

>  <Molecular Weight>
529.584000

>  <IUPAC Name>
1-[(1S,4R,5S)-1-(4-cyanophenyl)-4-bicyclo[3.1.0]hexanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(3-piperazin-1-ylpropyl)urea

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2(CC2C1N(CCCN3CCNCC3)C(=O)NC4=CC(=C(C=C4)F)C(F)(F)F)C5=CC=C(C=C5)C#N

>  <Isomeric SMILES>
C1C[C@@]2(C[C@@H]2[C@@H]1N(CCCN3CCNCC3)C(=O)NC4=CC(=C(C=C4)F)C(F)(F)F)C5=CC=C(C=C5)C#N

>  <InChI Std. ID>
InChI=1S/C28H31F4N5O/c29-24-7-6-21(16-22(24)28(30,31)32)35-26(38)37(13-1-12-36-14-10-34-11-15-36)25-8-9-27(17-23(25)27)20-4-2-19(18-33)3-5-20/h2-7,16,23,25,34H,1,8-15,17H2,(H,35,38)/t23-,25-,27-/m1/s1

>  <InChI Key>
DQAUVQWGUDFZKV-DFZDUAMZSA-N

