
 CHEMBL398996

 74 77  0  0  0  0  0  0  0  0999 V2000
    3.9084   10.0353    5.6194 C   0  0  0  0  0
    2.8774   10.2689    4.1910 S   0  0  0  0  0
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    4.9493   10.2107    5.3446 H   0  0  0  0  0
    3.7789   10.6312    1.4586 H   0  0  0  0  0
    4.5697    9.0430   -0.2280 H   0  0  0  0  0
    4.1725    5.8098    2.6025 H   0  0  0  0  0
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    7.2490    4.9481   -1.0850 H   0  0  0  0  0
    7.5534    5.3395   -3.5250 H   0  0  0  0  0
    6.5272    6.8022   -3.4330 H   0  0  0  0  0
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    9.8715    7.4065   -6.8089 H   0  0  0  0  0
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   11.0448    7.2658   -2.0017 H   0  0  0  0  0
   11.5342    7.0437   -7.8988 H   0  0  0  0  0
   11.3059    9.6014   -7.3501 H   0  0  0  0  0
   11.5830    9.1491   -9.0264 H   0  0  0  0  0
   13.0161   11.0425   -8.3969 H   0  0  0  0  0
   13.6269   10.1933   -7.0040 H   0  0  0  0  0
   15.5839    7.7344   -8.9067 H   0  0  0  0  0
   15.1369    8.2509   -7.3076 H   0  0  0  0  0
   13.3173    6.9374   -9.3758 H   0  0  0  0  0
   13.9121    6.2382   -7.8698 H   0  0  0  0  0
   13.2052    9.0145  -10.6018 H   0  0  0  0  0
   14.9285   11.6306  -10.2028 H   0  0  0  0  0
   13.3514   11.5048  -11.0209 H   0  0  0  0  0
   14.3266   10.0889  -12.8350 H   0  0  0  0  0
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   16.3415    9.3172  -10.5944 H   0  0  0  0  0
    0.3396   -1.9414   -0.9350 H   0  0  0  0  0
    2.1614    0.1793   -0.7637 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL398996

>  <PubChem CID>
24749186

>  <Formula>
C28H35N3O7S

>  <Molecular Weight>
557.662000

>  <IUPAC Name>
1-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-(4-methylsulfonylbenzoyl)piperazin-2-one;formic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CCN(C(=O)C2)C3=CC=C(C=C3)OC4CCN(CC4)C5CCC5.C(=O)O

>  <Isomeric SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CCN(C(=O)C2)C3=CC=C(C=C3)OC4CCN(CC4)C5CCC5.C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H33N3O5S.CH2O2/c1-36(33,34)25-11-5-20(6-12-25)27(32)29-17-18-30(26(31)19-29)22-7-9-23(10-8-22)35-24-13-15-28(16-14-24)21-3-2-4-21;2-1-3/h5-12,21,24H,2-4,13-19H2,1H3;1H,(H,2,3)

>  <InChI Key>
AFNIUHMJOXEVTF-UHFFFAOYSA-N

