
 CHEMBL2178577

 87 90  0  0  0  0  0  0  0  0999 V2000
    5.2267    2.2030   -2.3905 C   0  0  0  0  0
    4.8262    2.8257   -1.0628 C   0  0  0  0  0
    3.7793    2.0722   -0.3628 N   0  0  0  0  0
    2.3710    2.5546   -0.4164 C   0  0  0  0  0
    2.1400    3.7895    0.4699 C   0  0  0  0  0
    2.1890    5.1208   -0.2795 C   0  0  0  0  0
    1.4226    5.1399   -1.5317 N   0  0  0  0  0
    1.8814    4.0731   -2.4274 C   0  0  0  0  0
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    6.0514    2.7690   -2.8358 H   0  0  0  0  0
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    0.7609    7.6158   -2.0550 H   0  0  0  0  0
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   -2.6031    6.4354   -4.2088 H   0  0  0  0  0
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   -3.5356    8.6069   -2.3192 H   0  0  0  0  0
   -3.8476   10.1204   -4.0915 H   0  0  0  0  0
   -1.5196   10.4520   -5.0336 H   0  0  0  0  0
   -1.6373   10.3244   -3.2974 H   0  0  0  0  0
   -0.6834    8.2072   -5.2558 H   0  0  0  0  0
    0.2882    9.0403   -4.0750 H   0  0  0  0  0
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   -2.5162    8.5851   -0.3554 H   0  0  0  0  0
   -0.9008   12.3998    0.7201 H   0  0  0  0  0
    1.4450    9.7341   -1.6656 H   0  0  0  0  0
    6.1983    1.2809    0.5655 H   0  0  0  0  0
    5.7085   -0.1963   -0.2552 H   0  0  0  0  0
    5.2214   -2.2308    1.0789 H   0  0  0  0  0
    5.4811   -3.4182    3.2202 H   0  0  0  0  0
    6.4693    0.3138    5.1649 H   0  0  0  0  0
    6.1910    1.5015    3.0257 H   0  0  0  0  0
    4.9610   -0.7251    7.0099 H   0  0  0  0  0
    4.8115   -2.3005    7.8326 H   0  0  0  0  0
    3.8551   -1.9835    6.3570 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2178577

>  <PubChem CID>
71451877

>  <Formula>
C32H44F2N2O5S2

>  <Molecular Weight>
638.830000

>  <IUPAC Name>
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylcyclohexyl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN(C1CCN(CC1)CCC(C2CCC(CC2)S(=O)(=O)C)C3=CC(=CC(=C3)F)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CCN(C1CCN(CC1)CC[C@H](C2CCC(CC2)S(=O)(=O)C)C3=CC(=CC(=C3)F)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C32H44F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-6,9-10,20-22,24,28,30-31H,4,7-8,11-19H2,1-3H3/t24?,30?,31-/m1/s1

>  <InChI Key>
AESXAJXKMUNYJP-ZWFIUULVSA-N

