
 CHEMBL228740

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.2886    1.4037   -0.1519 C   0  0  0  0  0
    0.0478    1.4379    0.7467 C   0  0  0  0  0
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   -0.5710   -0.8009    0.0698 C   0  0  0  0  0
    0.6571   -0.9044   -0.8368 C   0  0  0  0  0
    1.8245   -0.0217   -0.3653 C   0  0  0  0  0
    3.0403   -0.0158   -1.2992 C   0  0  0  0  0
    3.0899   -0.7368   -2.5039 C   0  0  0  0  0
    4.2322   -0.7202   -3.3124 C   0  0  0  0  0
    5.3507    0.0158   -2.9342 C   0  0  0  0  0
    5.3320    0.7318   -1.7429 C   0  0  0  0  0
    4.1927    0.7108   -0.9340 C   0  0  0  0  0
    2.3281   -0.5405    0.8771 O   0  0  0  0  0
   -2.2315    0.6009    1.1688 C   0  0  0  0  0
   -2.6663    1.9932    1.6445 C   0  0  0  0  0
   -2.9402    3.0376    0.7453 C   0  0  0  0  0
   -3.3455    4.2906    1.2103 C   0  0  0  0  0
   -3.4886    4.5163    2.5773 C   0  0  0  0  0
   -3.2299    3.4904    3.4826 C   0  0  0  0  0
   -2.8250    2.2363    3.0207 C   0  0  0  0  0
   -3.4299   -0.1238    0.5633 C   0  0  0  0  0
   -4.0144    0.0397   -0.6817 C   0  0  0  0  0
   -5.1430   -0.8078   -0.8745 C   0  0  0  0  0
   -5.3802   -1.6051    0.2213 C   0  0  0  0  0
   -4.2537   -1.3268    1.4756 S   0  0  0  0  0
    1.0431    1.8596   -1.1214 H   0  0  0  0  0
    2.0470    2.0428    0.3169 H   0  0  0  0  0
   -0.2645    2.4868    0.7838 H   0  0  0  0  0
    0.3205    1.1529    1.7708 H   0  0  0  0  0
   -0.3463   -1.2572    1.0427 H   0  0  0  0  0
   -1.3524   -1.4160   -0.3908 H   0  0  0  0  0
    0.9670   -1.9571   -0.8647 H   0  0  0  0  0
    0.3504   -0.6224   -1.8527 H   0  0  0  0  0
    2.2502   -1.3384   -2.8385 H   0  0  0  0  0
    4.2483   -1.2925   -4.2361 H   0  0  0  0  0
    6.2383    0.0215   -3.5602 H   0  0  0  0  0
    6.2062    1.2976   -1.4324 H   0  0  0  0  0
    4.2160    1.2542    0.0091 H   0  0  0  0  0
    1.6170   -0.5438    1.5339 H   0  0  0  0  0
   -1.9190    0.0527    2.0706 H   0  0  0  0  0
   -2.8261    2.8800   -0.3250 H   0  0  0  0  0
   -3.5495    5.0902    0.5042 H   0  0  0  0  0
   -3.8048    5.4911    2.9387 H   0  0  0  0  0
   -3.3472    3.6621    4.5499 H   0  0  0  0  0
   -2.6384    1.4462    3.7448 H   0  0  0  0  0
   -3.6475    0.7447   -1.4179 H   0  0  0  0  0
   -5.7499   -0.8295   -1.7714 H   0  0  0  0  0
   -6.1648   -2.3383    0.3485 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 13 39  1  0  0  0
 14 21  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 20  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL228740

>  <PubChem CID>
44426824

>  <Formula>
C22H23NOS

>  <Molecular Weight>
349.492000

>  <IUPAC Name>
4-phenyl-1-[phenyl(thiophen-2-yl)methyl]piperidin-4-ol

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1(C2=CC=CC=C2)O)C(C3=CC=CC=C3)C4=CC=CS4

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC=CC=C2)O)C(C3=CC=CC=C3)C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C22H23NOS/c24-22(19-10-5-2-6-11-19)13-15-23(16-14-22)21(20-12-7-17-25-20)18-8-3-1-4-9-18/h1-12,17,21,24H,13-16H2

>  <InChI Key>
AEUSAZUUXLNHOA-UHFFFAOYSA-N

