
 CHEMBL382435

 81 84  0  0  0  0  0  0  0  0999 V2000
    5.1755    2.2750   -2.5857 C   0  0  0  0  0
    4.7927    2.8622   -1.2348 C   0  0  0  0  0
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    1.7661    4.1263   -2.3803 C   0  0  0  0  0
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    6.0318    0.7753    1.8217 C   0  0  0  0  0
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    4.4211    3.8754   -1.3730 H   0  0  0  0  0
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    2.9032    3.6519    1.2862 H   0  0  0  0  0
    1.1859    3.5430    0.9667 H   0  0  0  0  0
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   -5.2215   -0.3702    2.6589 H   0  0  0  0  0
   -4.1249    0.1210    1.3424 H   0  0  0  0  0
   -1.4379    8.0988    1.7546 H   0  0  0  0  0
   -3.9585   11.3777    0.7056 H   0  0  0  0  0
   -4.0531    7.7973   -1.6784 H   0  0  0  0  0
    6.2745    1.0114   -0.2998 H   0  0  0  0  0
    5.6945   -0.5491    0.1672 H   0  0  0  0  0
    5.2179   -1.0866    2.5726 H   0  0  0  0  0
    5.8610   -0.6580    4.9133 H   0  0  0  0  0
    7.5305    3.1564    3.7346 H   0  0  0  0  0
    6.9022    2.7177    1.4209 H   0  0  0  0  0
    8.7544    3.2025    5.7698 H   0  0  0  0  0
    8.0720    3.2979    7.4122 H   0  0  0  0  0
    7.1022    3.8756    6.0330 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL382435

>  <PubChem CID>
16073670

>  <Formula>
C32H38ClFN2O5S2

>  <Molecular Weight>
649.233000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN(C1CCN(CC1)CCC(C2=CC=C(C=C2)S(=O)(=O)C)C3=CC(=CC(=C3)Cl)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CCN(C1CCN(CC1)CC[C@H](C2=CC=C(C=C2)S(=O)(=O)C)C3=CC(=CC(=C3)Cl)F)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C32H38ClFN2O5S2/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/h5-12,20-22,28,31H,4,13-19H2,1-3H3/t31-/m1/s1

>  <InChI Key>
AEKZALMFASFTNO-WJOKGBTCSA-N

