
 CHEMBL3355932

 57 60  0  0  0  0  0  0  0  0999 V2000
    4.3645    4.9579   -0.6414 C   0  0  0  0  0
    4.0663    4.0104    0.5118 C   0  0  0  0  0
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    6.3926   -1.2569   -1.7840 N   0  0  0  0  0
    5.9204   -0.0763   -2.5161 C   0  0  0  0  0
    6.0142    1.2270   -1.7365 C   0  0  0  0  0
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    8.2925   -2.8198   -1.5925 C   0  0  0  0  0
    9.8118   -2.9394   -1.6113 C   0  0  0  0  0
   10.2944   -4.6761   -1.3293 S   0  0  0  0  0
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   12.8295   -4.5690   -2.4119 C   0  0  0  0  0
   16.1330   -3.8783   -1.0837 F   0  0  0  0  0
    4.8832    5.8495   -0.2743 H   0  0  0  0  0
    3.4428    5.2839   -1.1360 H   0  0  0  0  0
    5.0001    4.4826   -1.3959 H   0  0  0  0  0
    3.4426    4.5290    1.2503 H   0  0  0  0  0
    4.9986    3.7585    1.0265 H   0  0  0  0  0
    1.3924    3.4993    0.2499 H   0  0  0  0  0
   -0.6117    1.7062   -0.4773 H   0  0  0  0  0
    0.9964   -1.9433   -2.0414 H   0  0  0  0  0
    3.2755   -1.1355   -1.6948 H   0  0  0  0  0
    5.8116    1.9448    0.2199 H   0  0  0  0  0
    5.0113   -0.2892    1.2290 H   0  0  0  0  0
    6.6891    0.0151    0.8271 H   0  0  0  0  0
    6.2534   -2.1751    0.1263 H   0  0  0  0  0
    4.7570   -1.8005   -0.6004 H   0  0  0  0  0
    6.4723    0.0293   -3.4588 H   0  0  0  0  0
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    7.0760    1.4640   -1.5826 H   0  0  0  0  0
    5.6029    2.0492   -2.3344 H   0  0  0  0  0
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    7.8630   -3.4086   -2.4142 H   0  0  0  0  0
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   14.5429   -3.7209    0.9643 H   0  0  0  0  0
   14.8197   -4.4636   -3.2478 H   0  0  0  0  0
   12.3619   -4.8130   -3.3631 H   0  0  0  0  0
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  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
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  5  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
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  9 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3355932

>  <PubChem CID>
57718837

>  <Formula>
C24H28F2N2S

>  <Molecular Weight>
414.559000

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

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=C(C2=C(N1)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CCC1=C(C2=C(N1)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C24H28F2N2S/c1-2-22-24(21-9-6-19(26)16-23(21)27-22)17-10-13-28(14-11-17)12-3-15-29-20-7-4-18(25)5-8-20/h4-9,16-17,27H,2-3,10-15H2,1H3

>  <InChI Key>
HUEVBCXRDKKBRQ-UHFFFAOYSA-N

