
 CHEMBL171876

 78 82  0  0  0  0  0  0  0  0999 V2000
    3.0179    2.8503   -7.3319 C   0  0  0  0  0
    4.2943    2.7541   -6.7084 O   0  0  0  0  0
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    3.6388   13.9590    3.6382 N   0  0  0  0  0
    0.6942    6.2175    0.0550 C   0  0  0  0  0
    0.2562    6.6240   -1.2202 C   0  0  0  0  0
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    4.3315   11.1024    3.2488 H   0  0  0  0  0
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    0.4775   12.6045    2.1035 H   0  0  0  0  0
    1.0238   11.3673    0.9892 H   0  0  0  0  0
    0.3405   11.0452    3.9413 H   0  0  0  0  0
   -0.4800   10.3689    2.5697 H   0  0  0  0  0
    1.4243   13.8072    0.4400 H   0  0  0  0  0
    2.4149   14.8144   -1.5520 H   0  0  0  0  0
    4.8031   14.4437   -2.1040 H   0  0  0  0  0
    6.2119   13.0583   -0.6067 H   0  0  0  0  0
    5.2637   12.0257    1.3848 H   0  0  0  0  0
    4.1030   14.2970    2.8045 H   0  0  0  0  0
    3.5649   14.6160    4.4058 H   0  0  0  0  0
    0.9200    7.1885   -1.8720 H   0  0  0  0  0
   -2.1787    4.6537    1.0526 H   0  0  0  0  0
    0.0751    5.1686    1.8565 H   0  0  0  0  0
    7.7840    3.9967   -7.2453 H   0  0  0  0  0
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    6.6882    2.6200   -7.1800 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL171876

>  <PubChem CID>
44382012

>  <Formula>
C31H35Cl2N3O6S

>  <Molecular Weight>
648.596000

>  <IUPAC Name>
1-[2-[(5R)-5-(3,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-5-yl]ethyl]-4-phenylpiperidine-4-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)N2CC(OC2)(CCN3CCC(CC3)(C4=CC=CC=C4)C(=O)N)C5=CC(=C(C=C5)Cl)Cl)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)N2C[C@@](OC2)(CCN3CCC(CC3)(C4=CC=CC=C4)C(=O)N)C5=CC(=C(C=C5)Cl)Cl)OC

>  <InChI Std. ID>
InChI=1S/C31H35Cl2N3O6S/c1-40-27-11-9-24(19-28(27)41-2)43(38,39)36-20-31(42-21-36,23-8-10-25(32)26(33)18-23)14-17-35-15-12-30(13-16-35,29(34)37)22-6-4-3-5-7-22/h3-11,18-19H,12-17,20-21H2,1-2H3,(H2,34,37)/t31-/m0/s1

>  <InChI Key>
CIGDZVUCQNHNCD-HKBQPEDESA-N

