
 CHEMBL196744

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.0783    2.0217   -1.3035 C   0  0  0  0  0
    0.6471    2.4615   -1.6896 C   0  0  0  0  0
    0.0280    1.4993   -2.6362 N   0  0  0  0  0
    0.1700    0.0785   -2.2425 C   0  0  0  0  0
    1.6191   -0.2568   -1.8041 C   0  0  0  0  0
    2.1800    0.6448   -0.7608 N   0  0  0  0  0
    1.4601    0.4709    0.5151 C   0  0  0  0  0
    2.0446    1.2836    1.6794 C   0  0  0  0  0
    1.1812    1.1163    2.9364 C   0  0  0  0  0
    1.7613    1.8258    4.1579 C   0  0  0  0  0
    1.9122    3.2559    3.9734 N   0  0  0  0  0
    0.8729    4.1384    4.1903 C   0  0  0  0  0
   -0.2547    3.7651    4.4982 O   0  0  0  0  0
    1.1635    5.6045    4.0592 C   0  0  0  0  0
    2.3863    6.1148    3.5948 C   0  0  0  0  0
    2.5934    7.4976    3.5224 C   0  0  0  0  0
    1.5820    8.3697    3.9056 C   0  0  0  0  0
    0.3601    7.8876    4.3588 C   0  0  0  0  0
    0.1523    6.5077    4.4349 C   0  0  0  0  0
    1.7887    9.6907    3.8353 F   0  0  0  0  0
   -1.2606    1.9335   -3.0396 C   0  0  0  0  0
   -1.4247    2.9511   -4.0178 C   0  0  0  0  0
   -2.7088    3.4191   -4.3520 C   0  0  0  0  0
   -3.8403    2.8761   -3.7406 C   0  0  0  0  0
   -3.7002    1.8664   -2.7973 C   0  0  0  0  0
   -2.4275    1.4072   -2.4504 C   0  0  0  0  0
   -2.9736    4.6785   -5.5108 Cl  0  0  0  0  0
   -0.0303    3.5915   -4.8452 Cl  0  0  0  0  0
    2.7139    2.0778   -2.1985 H   0  0  0  0  0
    2.5148    2.7465   -0.6092 H   0  0  0  0  0
    0.7185    3.4602   -2.1337 H   0  0  0  0  0
    0.0285    2.5581   -0.7887 H   0  0  0  0  0
   -0.4972   -0.1796   -1.4143 H   0  0  0  0  0
   -0.0945   -0.5607   -3.0937 H   0  0  0  0  0
    1.6638   -1.2969   -1.4577 H   0  0  0  0  0
    2.2743   -0.2122   -2.6844 H   0  0  0  0  0
    1.5140   -0.5888    0.7980 H   0  0  0  0  0
    0.3950    0.7080    0.4188 H   0  0  0  0  0
    2.0825    2.3477    1.4277 H   0  0  0  0  0
    3.0716    0.9559    1.8802 H   0  0  0  0  0
    1.0806    0.0494    3.1700 H   0  0  0  0  0
    0.1721    1.4961    2.7339 H   0  0  0  0  0
    2.7530    1.4262    4.3936 H   0  0  0  0  0
    1.1139    1.6492    5.0241 H   0  0  0  0  0
    2.8285    3.5841    3.7175 H   0  0  0  0  0
    3.1982    5.4717    3.2763 H   0  0  0  0  0
    3.5386    7.8988    3.1687 H   0  0  0  0  0
   -0.4178    8.5848    4.6521 H   0  0  0  0  0
   -0.8062    6.1373    4.7961 H   0  0  0  0  0
   -4.8338    3.2363   -3.9965 H   0  0  0  0  0
   -4.5789    1.4410   -2.3177 H   0  0  0  0  0
   -2.3740    0.6436   -1.6806 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 27  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL196744

>  <PubChem CID>
44403213

>  <Formula>
C21H24Cl2FN3O

>  <Molecular Weight>
424.341000

>  <IUPAC Name>
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-fluorobenzamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CCCCNC(=O)C2=CC=C(C=C2)F)C3=C(C(=CC=C3)Cl)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCCCNC(=O)C2=CC=C(C=C2)F)C3=C(C(=CC=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C21H24Cl2FN3O/c22-18-4-3-5-19(20(18)23)27-14-12-26(13-15-27)11-2-1-10-25-21(28)16-6-8-17(24)9-7-16/h3-9H,1-2,10-15H2,(H,25,28)

>  <InChI Key>
AGUZAIMBKPZTGP-UHFFFAOYSA-N

