
 CHEMBL384138

 55 57  0  0  0  0  0  0  0  0999 V2000
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    1.4375    3.3449   -1.5592 C   0  0  0  0  0
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    3.8481    6.0199   -0.9817 O   0  0  0  0  0
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    1.0382    9.8580   -1.7374 Cl  0  0  0  0  0
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    1.4081   -2.5265    1.0498 H   0  0  0  0  0
    2.5241   -3.2775   -0.0865 H   0  0  0  0  0
    0.8133   -3.0757   -0.5209 H   0  0  0  0  0
    2.8401   -0.8273   -0.0375 H   0  0  0  0  0
    3.3469    0.8673   -4.6596 H   0  0  0  0  0
    3.5321   -1.2491   -5.8361 H   0  0  0  0  0
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    0.5837    1.5333   -2.3791 H   0  0  0  0  0
    1.6113    2.4197   -3.5152 H   0  0  0  0  0
    0.6014    3.9653   -1.8890 H   0  0  0  0  0
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    3.9620    3.0501   -0.3047 H   0  0  0  0  0
    4.0724    2.3683   -3.2770 H   0  0  0  0  0
    4.8112    1.4435   -1.9527 H   0  0  0  0  0
    1.6691    7.1114   -0.4252 H   0  0  0  0  0
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    1.0526    5.9741   -3.2168 H   0  0  0  0  0
    1.8978    7.4523   -2.8944 H   0  0  0  0  0
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  3  4  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL384138

>  <PubChem CID>
44415521

>  <Formula>
C22H24Cl2F3N3O

>  <Molecular Weight>
474.349000

>  <IUPAC Name>
1-[4-[2-(1-aminoethyl)-4-(trifluoromethyl)phenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=C(C=CC(=C1)C(F)(F)F)N2CCN(CC2)C(=O)CCC3=C(C=C(C=C3)Cl)Cl)N

>  <Isomeric SMILES>
CC(C1=C(C=CC(=C1)C(F)(F)F)N2CCN(CC2)C(=O)CCC3=C(C=C(C=C3)Cl)Cl)N

>  <InChI Std. ID>
InChI=1S/C22H24Cl2F3N3O/c1-14(28)18-12-16(22(25,26)27)4-6-20(18)29-8-10-30(11-9-29)21(31)7-3-15-2-5-17(23)13-19(15)24/h2,4-6,12-14H,3,7-11,28H2,1H3

>  <InChI Key>
ALICJAVKXRNQDP-UHFFFAOYSA-N

