
 CHEMBL3355938

 54 57  0  0  0  0  0  0  0  0999 V2000
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    5.6197    1.4112    2.4990 C   0  0  0  0  0
    6.0841    0.1139    2.3345 C   0  0  0  0  0
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    2.8592   -2.7467   -1.7919 C   0  0  0  0  0
    2.9180   -4.2373   -2.1339 C   0  0  0  0  0
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    2.5973   -4.8767    0.1668 C   0  0  0  0  0
    2.5182   -3.4189    0.6259 C   0  0  0  0  0
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   -7.8342   -5.5778   -2.6813 F   0  0  0  0  0
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    0.2109    0.6007   -0.5956 H   0  0  0  0  0
    2.0039    1.9160    0.4284 H   0  0  0  0  0
    4.0934    2.8666    2.0510 H   0  0  0  0  0
    7.0071   -0.1893    2.8187 H   0  0  0  0  0
    5.7291   -1.8117    1.4322 H   0  0  0  0  0
    4.3381   -2.7800   -0.2788 H   0  0  0  0  0
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    0.2202   -5.5793   -0.5630 H   0  0  0  0  0
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  2  6  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3355938

>  <PubChem CID>
118721189

>  <Formula>
C23H26F2N2S

>  <Molecular Weight>
400.532000

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

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C2=C(N1)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC1=C(C2=C(N1)C=C(C=C2)F)C3CCN(CC3)CCCSC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C23H26F2N2S/c1-16-23(21-8-5-19(25)15-22(21)26-16)17-9-12-27(13-10-17)11-2-14-28-20-6-3-18(24)4-7-20/h3-8,15,17,26H,2,9-14H2,1H3

>  <InChI Key>
OVVLDNUJGJJFNW-UHFFFAOYSA-N

