
 CHEMBL215974

 64 66  0  0  0  0  0  0  0  0999 V2000
    9.1409    3.3782   -0.9116 C   0  0  0  0  0
    8.1163    3.8428    0.1123 C   0  0  0  0  0
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    0.6876    7.5577    3.7415 F   0  0  0  0  0
    3.0139    1.8614    1.8397 N   0  0  0  0  0
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    3.1183   -1.0285    1.7606 N   0  0  0  0  0
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    3.1831    1.0862    3.0924 C   0  0  0  0  0
    3.2641   -2.4094    1.7896 C   0  0  0  0  0
    3.9045   -2.9811    2.6739 O   0  0  0  0  0
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    1.0644   -3.3879    1.0241 C   0  0  0  0  0
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    0.1470   -6.0902    4.2794 C   0  0  0  0  0
    0.4730   -6.5817    3.0197 C   0  0  0  0  0
    0.7754   -5.6930    1.9852 C   0  0  0  0  0
   -0.2461   -7.1842    5.5472 Cl  0  0  0  0  0
    0.3678   -2.1394    3.8501 Cl  0  0  0  0  0
    3.9195    4.6469   -1.1209 N   0  0  0  0  0
   10.1536    3.4818   -0.5101 H   0  0  0  0  0
    9.0763    3.9726   -1.8287 H   0  0  0  0  0
    8.9850    2.3266   -1.1732 H   0  0  0  0  0
    8.3149    4.8886    0.3734 H   0  0  0  0  0
    8.2294    3.2506    1.0278 H   0  0  0  0  0
    6.5066    2.6521   -0.6871 H   0  0  0  0  0
    6.5979    4.2858   -1.3483 H   0  0  0  0  0
    5.8002    5.2316    0.8166 H   0  0  0  0  0
    5.8150    3.6307    1.5433 H   0  0  0  0  0
    4.1286    2.8541   -0.1519 H   0  0  0  0  0
    1.1694    2.8093    3.5854 H   0  0  0  0  0
    0.5853    5.1322    3.9853 H   0  0  0  0  0
    3.3233    6.3763    0.9214 H   0  0  0  0  0
    2.0773    1.6924   -0.0738 H   0  0  0  0  0
    1.1562    1.0003    1.2733 H   0  0  0  0  0
    2.0848   -0.8082   -0.0808 H   0  0  0  0  0
    3.7120   -0.1284   -0.0078 H   0  0  0  0  0
    3.9018   -0.8483    3.7167 H   0  0  0  0  0
    4.8655   -0.1202    2.4213 H   0  0  0  0  0
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    0.5925   -2.4087    1.1557 H   0  0  0  0  0
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    0.4923   -7.6529    2.8350 H   0  0  0  0  0
    1.0300   -6.0968    1.0062 H   0  0  0  0  0
    4.1302    5.6334   -0.9960 H   0  0  0  0  0
    2.9232    4.5774   -1.3194 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
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  4 43  1  0  0  0
  5 34  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
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 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL215974

>  <PubChem CID>
44415522

>  <Formula>
C25H30Cl2F3N3O

>  <Molecular Weight>
516.430000

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

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

>  <Isomeric SMILES>
CCCCC(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/C25H30Cl2F3N3O/c1-2-3-4-22(31)20-15-18(25(28,29)30)7-9-23(20)32-11-13-33(14-12-32)24(34)10-6-17-5-8-19(26)16-21(17)27/h5,7-9,15-16,22H,2-4,6,10-14,31H2,1H3

>  <InChI Key>
ADRDTTJUTJRJPA-UHFFFAOYSA-N

