
 CHEMBL3289642

 48 51  0  0  0  0  0  0  0  0999 V2000
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    0.8131   -0.9713   -0.5263 C   0  0  0  0  0
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    2.2813   -1.2042    2.1638 C   0  0  0  0  0
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    1.4744   -3.3837    4.7017 C   0  0  0  0  0
    1.1671   -2.0298    4.2640 C   0  0  0  0  0
    0.0543   -1.5371    4.3286 O   0  0  0  0  0
    0.6086   -4.3516    5.1828 C   0  0  0  0  0
    1.1520   -5.5962    5.5016 C   0  0  0  0  0
    2.5242   -5.8259    5.3321 C   0  0  0  0  0
    3.3810   -4.8340    4.8505 C   0  0  0  0  0
    3.0267   -7.0282    5.6421 F   0  0  0  0  0
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   -3.6270   -1.0288   -0.7180 C   0  0  0  0  0
   -7.1371   -0.1698   -2.4337 Cl  0  0  0  0  0
    0.8339    1.6780   -1.0262 H   0  0  0  0  0
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    0.5207   -6.3949    5.8799 H   0  0  0  0  0
    4.4395   -5.0409    4.7371 H   0  0  0  0  0
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   -3.2651   -1.7932   -0.0370 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3289642

>  <PubChem CID>
90644058

>  <Formula>
C21H22ClFN2O

>  <Molecular Weight>
372.868000

>  <IUPAC Name>
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-5-fluoro-2,3-dihydroinden-1-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CCC2CC3=C(C2=O)C=CC(=C3)F)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCC2CC3=C(C2=O)C=CC(=C3)F)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C21H22ClFN2O/c22-17-1-4-19(5-2-17)25-11-9-24(10-12-25)8-7-15-13-16-14-18(23)3-6-20(16)21(15)26/h1-6,14-15H,7-13H2

>  <InChI Key>
JLUQWCZYPJKNMK-UHFFFAOYSA-N

