
 SCHEMBL1497826

 50 53  0  0  0  0  0  0  0  0999 V2000
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    1.1774   -2.3373   -2.5525 N   0  0  0  0  0
    0.8945   -1.9149   -1.1568 C   0  0  0  0  0
    1.5676   -0.5769   -0.7863 C   0  0  0  0  0
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   -0.0706    0.9983   -1.7514 C   0  0  0  0  0
   -0.4834    1.6247   -0.4338 C   0  0  0  0  0
    0.3757    2.3196    0.4012 C   0  0  0  0  0
   -0.3433    2.7676    1.8711 S   0  0  0  0  0
   -1.8429    2.0842    1.4212 C   0  0  0  0  0
   -1.8430    1.6406    0.1048 C   0  0  0  0  0
   -3.0337    1.1595   -0.6133 C   0  0  0  0  0
   -2.9747    0.2067   -1.3872 O   0  0  0  0  0
   -4.3589    1.8426   -0.4548 C   0  0  0  0  0
   -4.4876    3.1835   -0.0635 C   0  0  0  0  0
   -5.7549    3.7593    0.0890 C   0  0  0  0  0
   -6.8974    3.0091   -0.1817 C   0  0  0  0  0
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   -5.5199    1.1087   -0.7496 C   0  0  0  0  0
   -8.4527    3.7172    0.0123 Cl  0  0  0  0  0
   -2.8426    2.0506    2.3341 N   0  0  0  0  0
    0.6280   -3.5838   -2.9363 C   0  0  0  0  0
    0.4542   -4.6331   -2.0122 C   0  0  0  0  0
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   -0.4901   -6.1065   -3.6878 C   0  0  0  0  0
   -0.2921   -5.1081   -4.6286 C   0  0  0  0  0
    0.2644   -3.8745   -4.2645 C   0  0  0  0  0
   -0.7423   -5.3865   -6.2681 Cl  0  0  0  0  0
   -0.3194   -7.0907   -1.1890 Cl  0  0  0  0  0
    2.8578   -0.0658   -3.0231 H   0  0  0  0  0
    1.6039    0.8662   -3.7988 H   0  0  0  0  0
    1.6676   -1.5294   -4.4538 H   0  0  0  0  0
    0.0759   -1.0425   -3.8265 H   0  0  0  0  0
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    0.3925   -3.1420   -5.0545 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
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  6  7  1  0  0  0
  7  8  1  0  0  0
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  7 40  1  0  0  0
  8  9  2  0  0  0
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  9 41  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1497826

>  <PubChem CID>
25068826

>  <Formula>
C22H20Cl3N3OS

>  <Molecular Weight>
480.832000

>  <IUPAC Name>
[2-amino-4-[[4-(3,5-dichlorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CC2=CSC(=C2C(=O)C3=CC=C(C=C3)Cl)N)C4=CC(=CC(=C4)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCN1CC2=CSC(=C2C(=O)C3=CC=C(C=C3)Cl)N)C4=CC(=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C22H20Cl3N3OS/c23-16-3-1-14(2-4-16)21(29)20-15(13-30-22(20)26)12-27-5-7-28(8-6-27)19-10-17(24)9-18(25)11-19/h1-4,9-11,13H,5-8,12,26H2

>  <InChI Key>
ACGNVIYHWCNNLW-UHFFFAOYSA-N

