
 CHEMBL15986

 55 58  0  0  0  0  0  0  0  0999 V2000
    5.4424   -5.0193    8.5038 C   0  0  0  0  0
    5.7610   -6.1793    7.7092 N   0  0  0  0  0
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    8.6850   -6.4459    2.8134 C   0  0  0  0  0
    8.0773   -5.6630    1.6425 C   0  0  0  0  0
    6.6558   -6.0819    1.2430 C   0  0  0  0  0
    6.5064   -7.5345    0.7630 C   0  0  0  0  0
    7.3927   -7.9046   -0.3507 N   0  0  0  0  0
    7.4057   -9.3579   -0.5849 C   0  0  0  0  0
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    5.8065   -9.1889   -2.5663 C   0  0  0  0  0
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    5.3453   -7.4551    8.0647 C   0  0  0  0  0
    4.6925   -7.7787    9.0437 O   0  0  0  0  0
    6.3671   -4.5222    8.8117 H   0  0  0  0  0
    4.8832   -5.3016    9.4005 H   0  0  0  0  0
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    7.5047   -8.4563    4.2626 H   0  0  0  0  0
    8.1703   -4.1825    4.2863 H   0  0  0  0  0
    6.9134   -3.9801    6.3916 H   0  0  0  0  0
    8.8008   -7.4996    2.5334 H   0  0  0  0  0
    9.7030   -6.0771    2.9957 H   0  0  0  0  0
    8.7437   -5.7597    0.7768 H   0  0  0  0  0
    8.0602   -4.5935    1.8867 H   0  0  0  0  0
    6.2984   -5.3971    0.4651 H   0  0  0  0  0
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    7.0643   -6.1163   -1.4505 H   0  0  0  0  0
    6.0038  -11.7809   -3.4091 H   0  0  0  0  0
    7.3030  -12.7242   -5.2609 H   0  0  0  0  0
    8.6599  -11.2485   -6.7220 H   0  0  0  0  0
    8.6970   -8.8054   -6.3049 H   0  0  0  0  0
    7.4353   -7.8367   -4.4617 H   0  0  0  0  0
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  3  8  1  0  0  0
  3  4  2  0  0  0
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  4  5  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
  6  9  1  0  0  0
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  9 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL15986

>  <PubChem CID>
10339767

>  <Formula>
C23H28N2OS

>  <Molecular Weight>
380.550000

>  <IUPAC Name>
3-methyl-6-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzothiazol-2-one

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=C(C=C(C=C2)CCCCN3CCC(CC3)C4=CC=CC=C4)SC1=O

>  <Isomeric SMILES>
CN1C2=C(C=C(C=C2)CCCCN3CCC(CC3)C4=CC=CC=C4)SC1=O

>  <InChI Std. ID>
InChI=1S/C23H28N2OS/c1-24-21-11-10-18(17-22(21)27-23(24)26)7-5-6-14-25-15-12-20(13-16-25)19-8-3-2-4-9-19/h2-4,8-11,17,20H,5-7,12-16H2,1H3

>  <InChI Key>
HNSXISBJVADGBQ-UHFFFAOYSA-N

