
 CHEMBL378317

 86 90  0  0  0  0  0  0  0  0999 V2000
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    4.5760   -0.1770   -3.4016 O   0  0  0  0  0
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    3.6007    0.7267   -1.0999 H   0  0  0  0  0
    3.1959    1.8603   -2.3681 H   0  0  0  0  0
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    6.5116    0.6803   -1.9242 H   0  0  0  0  0
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    4.4211   -2.8094   -3.2453 H   0  0  0  0  0
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    4.0469   -3.8371    0.1266 H   0  0  0  0  0
  1  5  1  0  0  0
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M  CHG  2  31   1  33  -1
M  END

>  <Chemical Name>
CHEMBL378317

>  <PubChem CID>
44412894

>  <Formula>
C35H38Cl3FN4O5

>  <Molecular Weight>
720.060000

>  <IUPAC Name>
4-fluoro-N-[[3-[(3-nitrophenyl)methyl-(2,2,2-trichloroacetyl)amino]cyclohexyl]methyl]-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide

>  <XlogP>
7.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCN(C1)CCOC2=CC=CC(=C2)N(CC3CCCC(C3)N(CC4=CC(=CC=C4)[N+](=O)[O-])C(=O)C(Cl)(Cl)Cl)C(=O)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
C1CCN(C1)CCOC2=CC=CC(=C2)N(CC3CCCC(C3)N(CC4=CC(=CC=C4)[N+](=O)[O-])C(=O)C(Cl)(Cl)Cl)C(=O)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C35H38Cl3FN4O5/c36-35(37,38)34(45)42(24-26-7-4-10-31(21-26)43(46)47)29-8-3-6-25(20-29)23-41(33(44)27-12-14-28(39)15-13-27)30-9-5-11-32(22-30)48-19-18-40-16-1-2-17-40/h4-5,7,9-15,21-22,25,29H,1-3,6,8,16-20,23-24H2

>  <InChI Key>
BDLIUAXYTCOMLC-UHFFFAOYSA-N

