
 CHEMBL91989

 69 72  0  0  0  0  0  0  0  0999 V2000
    5.1165    6.5504   -0.4783 C   0  0  0  0  0
    6.3619    6.2679    0.2110 N   0  0  0  0  0
    7.5725    6.7173   -0.4629 C   0  0  0  0  0
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    4.5843    3.5647    0.9910 N   0  0  0  0  0
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   -5.6662    5.8925   -1.6230 C   0  0  0  0  0
   -6.7108    4.8338   -1.9588 C   0  0  0  0  0
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   -7.5503    5.2672   -2.9291 F   0  0  0  0  0
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    4.2534    6.3882    0.1610 H   0  0  0  0  0
    5.0531    5.9075   -1.3638 H   0  0  0  0  0
    5.1121    7.5976   -0.7919 H   0  0  0  0  0
    7.5791    6.3383   -1.4890 H   0  0  0  0  0
    8.4787    6.3761    0.0448 H   0  0  0  0  0
    7.5727    7.8130   -0.4757 H   0  0  0  0  0
    3.2284    1.9124    2.7219 H   0  0  0  0  0
    1.6996    1.4543    4.5742 H   0  0  0  0  0
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    2.4612    5.3634    6.1505 H   0  0  0  0  0
    5.6360    7.2231    3.5919 H   0  0  0  0  0
    5.2917    3.9270    0.3518 H   0  0  0  0  0
    2.8994    2.2886    0.7513 H   0  0  0  0  0
    3.6409    2.8324   -0.7191 H   0  0  0  0  0
    2.7190    5.0468   -0.5412 H   0  0  0  0  0
    2.1278    4.7769    1.0948 H   0  0  0  0  0
    0.6753    2.9059    0.1607 H   0  0  0  0  0
    1.0751    3.4678   -1.4629 H   0  0  0  0  0
    1.1240    6.3839   -1.0978 H   0  0  0  0  0
   -0.5233    6.8006   -0.7310 H   0  0  0  0  0
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    0.3855    5.1162   -3.1319 H   0  0  0  0  0
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   -1.2745    3.2441   -2.3675 H   0  0  0  0  0
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   -5.9756    6.8942   -1.9441 H   0  0  0  0  0
   -5.5914    5.9523   -0.5309 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL91989

>  <PubChem CID>
10815708

>  <Formula>
C27H32F3N5O2

>  <Molecular Weight>
515.581000

>  <IUPAC Name>
N,N-dimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]quinoline-3-carboxamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)C(=O)C1=C(C2=CC=CC=C2N=C1)NCCCN3CCN(CC3)C4=CC=CC=C4OCC(F)(F)F

>  <Isomeric SMILES>
CN(C)C(=O)C1=C(C2=CC=CC=C2N=C1)NCCCN3CCN(CC3)C4=CC=CC=C4OCC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H32F3N5O2/c1-33(2)26(36)21-18-32-22-9-4-3-8-20(22)25(21)31-12-7-13-34-14-16-35(17-15-34)23-10-5-6-11-24(23)37-19-27(28,29)30/h3-6,8-11,18H,7,12-17,19H2,1-2H3,(H,31,32)

>  <InChI Key>
ASVLTVMZMRWUDI-UHFFFAOYSA-N

