
 CHEMBL2088381

 80 83  0  0  0  0  0  0  0  0999 V2000
    5.3801    6.3333   -9.0695 C   0  0  0  0  0
    6.8242    6.5641   -9.4914 C   0  0  0  0  0
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    8.1616    1.0187   -5.6423 S   0  0  0  0  0
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   12.0439   -0.9686   -2.7107 N   0  0  0  0  0
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   15.3028   -1.9407    5.4307 F   0  0  0  0  0
   14.6534    0.1226    5.2775 F   0  0  0  0  0
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    6.9013    7.5650   -9.9347 H   0  0  0  0  0
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    8.6063    4.0907   -9.4306 H   0  0  0  0  0
    8.7167    1.8820   -8.3500 H   0  0  0  0  0
    7.3032    3.6206   -4.6525 H   0  0  0  0  0
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    9.0476   -1.7522   -5.2536 H   0  0  0  0  0
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   10.4529   -1.8224   -7.0260 H   0  0  0  0  0
   12.9931   -1.3264   -6.8832 H   0  0  0  0  0
   11.7936   -0.1020   -6.9131 H   0  0  0  0  0
   13.6057   -0.8805   -4.6650 H   0  0  0  0  0
   13.1573    0.6840   -5.2706 H   0  0  0  0  0
   11.8947    0.9288   -3.4503 H   0  0  0  0  0
   11.4475   -1.7676   -2.5295 H   0  0  0  0  0
   13.5850   -2.7748   -1.2641 H   0  0  0  0  0
   12.3255   -1.9497   -0.3220 H   0  0  0  0  0
   17.3969   -0.2127    4.6464 H   0  0  0  0  0
   18.9800    0.1775    2.8041 H   0  0  0  0  0
   18.2799   -0.1623    0.4333 H   0  0  0  0  0
   15.9226   -0.8755   -1.0696 H   0  0  0  0  0
   13.4438   -2.9445   -5.3151 H   0  0  0  0  0
   13.0572   -4.6096   -5.3536 H   0  0  0  0  0
   12.2603   -3.5790   -4.1506 H   0  0  0  0  0
    9.9743   -4.3928   -5.1268 H   0  0  0  0  0
    9.8107   -4.0937   -8.1766 H   0  0  0  0  0
    8.7783   -3.2829   -6.9799 H   0  0  0  0  0
    8.6715   -5.0188   -7.1878 H   0  0  0  0  0
   11.6364   -5.8652   -7.2354 H   0  0  0  0  0
   10.2164   -6.5474   -6.4280 H   0  0  0  0  0
   11.6317   -6.1490   -5.4801 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2088381

>  <PubChem CID>
11342351

>  <Formula>
C30H39F3N4O3S

>  <Molecular Weight>
592.722000

>  <IUPAC Name>
N-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-[(4-propylphenyl)sulfonylmethyl]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCC1=CC=C(C=C1)S(=O)(=O)CC2CC(CCC2NC(=O)CC3=NC4=C(C=CC=C4N3)C(F)(F)F)N(C)C(C)C

>  <Isomeric SMILES>
CCCC1=CC=C(C=C1)S(=O)(=O)C[C@@H]2C[C@@H](CC[C@@H]2NC(=O)CC3=NC4=C(C=CC=C4N3)C(F)(F)F)N(C)C(C)C

>  <InChI Std. ID>
InChI=1S/C30H39F3N4O3S/c1-5-7-20-10-13-23(14-11-20)41(39,40)18-21-16-22(37(4)19(2)3)12-15-25(21)35-28(38)17-27-34-26-9-6-8-24(29(26)36-27)30(31,32)33/h6,8-11,13-14,19,21-22,25H,5,7,12,15-18H2,1-4H3,(H,34,36)(H,35,38)/t21-,22+,25-/m0/s1

>  <InChI Key>
ALAOJFCEUYZLEH-FBLLAGFSSA-N

