
 CHEMBL3355939

 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.2657    2.4157    2.5457 C   0  0  0  0  0
   -0.4561    2.5711    1.2584 C   0  0  0  0  0
    0.5495    1.5215    1.0533 N   0  0  0  0  0
    1.1264    1.0547    2.3142 C   0  0  0  0  0
    0.0721    0.4617    3.2697 C   0  0  0  0  0
   -1.3583    0.9543    3.0008 C   0  0  0  0  0
   -2.2390    0.0957    2.0926 C   0  0  0  0  0
   -3.6139    0.2828    1.9455 C   0  0  0  0  0
   -4.0876   -0.6663    1.0779 N   0  0  0  0  0
   -3.0832   -1.5017    0.6729 C   0  0  0  0  0
   -1.9003   -1.0440    1.2620 C   0  0  0  0  0
   -0.7158   -1.7559    0.9495 C   0  0  0  0  0
   -0.7570   -2.8827    0.1177 C   0  0  0  0  0
   -1.9598   -3.2998   -0.4238 C   0  0  0  0  0
   -3.1455   -2.6203   -0.1705 C   0  0  0  0  0
   -1.9820   -4.3813   -1.2154 F   0  0  0  0  0
   -4.5564    1.2733    2.5246 C   0  0  0  0  0
   -5.6263    0.5323    3.0934 O   0  0  0  0  0
    1.5807    1.9048    0.0798 C   0  0  0  0  0
    1.0099    2.3565   -1.2755 C   0  0  0  0  0
    2.1362    2.6552   -2.2609 C   0  0  0  0  0
    1.4468    3.3038   -3.8212 S   0  0  0  0  0
    2.9728    3.5192   -4.7119 C   0  0  0  0  0
    3.4674    2.4809   -5.5079 C   0  0  0  0  0
    4.6729    2.6399   -6.1948 C   0  0  0  0  0
    5.3699    3.8373   -6.0848 C   0  0  0  0  0
    4.8849    4.8820   -5.3071 C   0  0  0  0  0
    3.6793    4.7243   -4.6195 C   0  0  0  0  0
    6.5293    3.9868   -6.7399 F   0  0  0  0  0
   -0.7763    2.9948    3.3422 H   0  0  0  0  0
   -2.2513    2.8709    2.4072 H   0  0  0  0  0
    0.0088    3.5652    1.2766 H   0  0  0  0  0
   -1.1549    2.5559    0.4145 H   0  0  0  0  0
    1.8804    0.2786    2.1248 H   0  0  0  0  0
    1.6522    1.8785    2.8164 H   0  0  0  0  0
    0.1229   -0.6305    3.3049 H   0  0  0  0  0
    0.3556    0.7824    4.2824 H   0  0  0  0  0
   -1.8697    0.9437    3.9754 H   0  0  0  0  0
   -5.0596   -0.7577    0.8131 H   0  0  0  0  0
    0.2466   -1.4459    1.3371 H   0  0  0  0  0
    0.1529   -3.4312   -0.1073 H   0  0  0  0  0
   -4.0759   -2.9563   -0.6117 H   0  0  0  0  0
   -4.9584    1.9312    1.7473 H   0  0  0  0  0
   -4.1067    1.8886    3.3088 H   0  0  0  0  0
   -5.2243   -0.0227    3.7861 H   0  0  0  0  0
    2.2321    1.0392   -0.0981 H   0  0  0  0  0
    2.2119    2.7037    0.4913 H   0  0  0  0  0
    0.4050    3.2606   -1.1424 H   0  0  0  0  0
    0.3546    1.5734   -1.6771 H   0  0  0  0  0
    2.7080    1.7439   -2.4693 H   0  0  0  0  0
    2.8177    3.4014   -1.8401 H   0  0  0  0  0
    2.9208    1.5450   -5.5975 H   0  0  0  0  0
    5.0679    1.8400   -6.8121 H   0  0  0  0  0
    5.4435    5.8090   -5.2420 H   0  0  0  0  0
    3.2983    5.5433   -4.0151 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 16  1  0  0  0
 15 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
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 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3355939

>  <PubChem CID>
118721190

>  <Formula>
C23H26F2N2OS

>  <Molecular Weight>
416.531000

>  <IUPAC Name>
[6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indol-2-yl]methanol

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1C2=C(NC3=C2C=CC(=C3)F)CO)CCCSC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CN(CCC1C2=C(NC3=C2C=CC(=C3)F)CO)CCCSC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C23H26F2N2OS/c24-17-2-5-19(6-3-17)29-13-1-10-27-11-8-16(9-12-27)23-20-7-4-18(25)14-21(20)26-22(23)15-28/h2-7,14,16,26,28H,1,8-13,15H2

>  <InChI Key>
DTLONXZATYJNCF-UHFFFAOYSA-N

