
 CHEMBL171414

 73 77  0  0  0  0  0  0  0  0999 V2000
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    2.3110    5.9915    2.9887 O   0  0  0  0  0
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    3.3223    8.1825   -3.7650 C   0  0  0  0  0
   -0.0907    7.4590   -5.6965 Cl  0  0  0  0  0
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    0.4533    6.1388    2.0426 H   0  0  0  0  0
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    1.5961    3.9609    1.2538 H   0  0  0  0  0
    6.5402    7.0623   -1.7478 H   0  0  0  0  0
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    8.9012   11.4665   -4.7924 H   0  0  0  0  0
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    8.5043   10.4234   -8.6224 H   0  0  0  0  0
    7.9707    8.9608   -7.8195 H   0  0  0  0  0
    7.7123   11.8208   -6.8224 H   0  0  0  0  0
    6.4338   10.7424   -7.3122 H   0  0  0  0  0
    9.5551    8.5965   -9.5285 H   0  0  0  0  0
   10.7628    6.6990  -10.4648 H   0  0  0  0  0
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    4.4711    5.6920   -5.7814 H   0  0  0  0  0
    1.3122    8.9476   -3.7688 H   0  0  0  0  0
    3.6242    8.8719   -2.9776 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL171414

>  <PubChem CID>
44382097

>  <Formula>
C31H33Cl2N3O4

>  <Molecular Weight>
582.522000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C31H33Cl2N3O4/c1-39-25-10-7-22(8-11-25)28(37)36-20-31(40-21-36,24-9-12-26(32)27(33)19-24)15-18-35-16-13-30(14-17-35,29(34)38)23-5-3-2-4-6-23/h2-12,19H,13-18,20-21H2,1H3,(H2,34,38)/t31-/m0/s1

>  <InChI Key>
IPTNDKOUHSQINA-HKBQPEDESA-N

