
 SCHEMBL6820733

 52 55  0  0  0  0  0  0  0  0999 V2000
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    4.9331   -0.0235    3.3991 C   0  0  0  0  0
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    6.9966    2.8826    3.2333 N   0  0  0  0  0
    6.9706    2.6957    4.6199 C   0  0  0  0  0
    7.7197    3.6369    5.7467 S   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL6820733

>  <PubChem CID>
11452896

>  <Formula>
C21H23F3N4S

>  <Molecular Weight>
420.498000

>  <IUPAC Name>
5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,3-dihydrobenzimidazole-2-thione

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCCC2=CC3=C(C=C2)NC(=S)N3)C4=CC=CC(=C4)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCN1CCCC2=CC3=C(C=C2)NC(=S)N3)C4=CC=CC(=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H23F3N4S/c22-21(23,24)16-4-1-5-17(14-16)28-11-9-27(10-12-28)8-2-3-15-6-7-18-19(13-15)26-20(29)25-18/h1,4-7,13-14H,2-3,8-12H2,(H2,25,26,29)

>  <InChI Key>
AEEFPFZMNZVYPW-UHFFFAOYSA-N

