
 CHEMBL100143

 69 71  0  0  0  0  0  0  0  0999 V2000
    8.2446   -0.3394    6.2976 C   0  0  0  0  0
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    6.8127    3.3448    2.9985 H   0  0  0  0  0
    5.4986    2.4877    1.0749 H   0  0  0  0  0
    6.9296    1.8941    0.2907 H   0  0  0  0  0
    4.6732    4.3265    0.4661 H   0  0  0  0  0
    5.5078    5.5087   -0.5019 H   0  0  0  0  0
    6.6219    6.4251    1.5943 H   0  0  0  0  0
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    4.3878    7.3223    0.7493 H   0  0  0  0  0
    5.5398    8.4172    2.6583 H   0  0  0  0  0
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    2.5295    8.0995    3.1486 H   0  0  0  0  0
    3.2457    9.2162    1.9845 H   0  0  0  0  0
    3.7347    9.2715    5.0100 H   0  0  0  0  0
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    4.8432    1.5729   -2.9271 H   0  0  0  0  0
    6.7689    3.0487   -2.4550 H   0  0  0  0  0
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  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL100143

>  <PubChem CID>
10049545

>  <Formula>
C28H37FN2S

>  <Molecular Weight>
452.676000

>  <IUPAC Name>
2-[2-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dihexylethanethioamide

>  <XlogP>
8.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCCN(CCCCCC)C(=S)CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)F

>  <Isomeric SMILES>
CCCCCCN(CCCCCC)C(=S)CC1=C(NC2=CC=CC=C21)C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C28H37FN2S/c1-3-5-7-11-19-31(20-12-8-6-4-2)27(32)21-25-24-13-9-10-14-26(24)30-28(25)22-15-17-23(29)18-16-22/h9-10,13-18,30H,3-8,11-12,19-21H2,1-2H3

>  <InChI Key>
CKXBLHATFOELFV-UHFFFAOYSA-N

