
 CHEMBL141438

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.0871    1.0692   -0.4573 C   0  0  0  0  0
   -0.4469    1.2417   -0.3646 C   0  0  0  0  0
   -1.1602    0.0105   -0.7366 N   0  0  0  0  0
   -0.6400   -1.2311   -0.1657 C   0  0  0  0  0
    0.8943   -1.3119   -0.3348 C   0  0  0  0  0
    1.6377   -0.1452    0.1940 N   0  0  0  0  0
    1.6047   -0.0288    1.6583 C   0  0  0  0  0
    2.2569   -1.2039    2.4051 C   0  0  0  0  0
    3.7111   -1.4511    1.9855 C   0  0  0  0  0
    4.3445   -2.6202    2.7381 C   0  0  0  0  0
    3.7198   -3.8882    2.4263 N   0  0  0  0  0
    4.0296   -4.6169    1.2918 C   0  0  0  0  0
    4.8982   -4.2339    0.5080 O   0  0  0  0  0
    3.2645   -5.8459    1.0971 C   0  0  0  0  0
    3.4049   -6.7835    0.0890 C   0  0  0  0  0
    2.4949   -7.8674    0.2029 C   0  0  0  0  0
    1.6718   -7.7340    1.2984 C   0  0  0  0  0
    2.0002   -6.3048    2.1739 S   0  0  0  0  0
    4.3088   -6.6987   -0.9045 N   0  0  0  0  0
   -2.4253    0.1258   -1.2458 C   0  0  0  0  0
   -2.6614    0.9040   -2.3023 N   0  0  0  0  0
   -4.2443    0.8249   -2.7244 S   0  0  0  0  0
   -4.7377   -0.1959   -1.4426 C   0  0  0  0  0
   -6.0295   -0.6598   -1.1329 C   0  0  0  0  0
   -6.1978   -1.4637   -0.0049 C   0  0  0  0  0
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   -3.8282   -1.3383    0.4627 C   0  0  0  0  0
   -3.6100   -0.5223   -0.6797 C   0  0  0  0  0
    1.3664    1.0306   -1.5192 H   0  0  0  0  0
    1.5802    1.9655   -0.0597 H   0  0  0  0  0
   -0.7300    2.0811   -1.0103 H   0  0  0  0  0
   -0.7300    1.5166    0.6581 H   0  0  0  0  0
   -0.8857   -1.2885    0.8998 H   0  0  0  0  0
   -1.0826   -2.1026   -0.6643 H   0  0  0  0  0
    1.2658   -2.2435    0.1038 H   0  0  0  0  0
    1.1223   -1.3947   -1.4063 H   0  0  0  0  0
    0.5819    0.0930    2.0329 H   0  0  0  0  0
    2.1478    0.8799    1.9485 H   0  0  0  0  0
    1.6580   -2.1116    2.2692 H   0  0  0  0  0
    2.2302   -0.9833    3.4801 H   0  0  0  0  0
    4.2975   -0.5465    2.1847 H   0  0  0  0  0
    3.7680   -1.6404    0.9076 H   0  0  0  0  0
    4.2644   -2.4740    3.8203 H   0  0  0  0  0
    5.4082   -2.6842    2.4844 H   0  0  0  0  0
    2.9735   -4.2311    3.0167 H   0  0  0  0  0
    2.4433   -8.7081   -0.4774 H   0  0  0  0  0
    0.8938   -8.4098    1.6251 H   0  0  0  0  0
    4.3482   -7.3352   -1.6915 H   0  0  0  0  0
    4.9083   -5.8742   -0.9949 H   0  0  0  0  0
   -6.8816   -0.3851   -1.7487 H   0  0  0  0  0
   -7.1917   -1.8203    0.2580 H   0  0  0  0  0
   -5.2527   -2.4137    1.6716 H   0  0  0  0  0
   -3.0074   -1.5985    1.1202 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 20  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
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 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 18  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
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 19 48  1  0  0  0
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 20 28  1  0  0  0
 20 21  2  0  0  0
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 27 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL141438

>  <PubChem CID>
10341805

>  <Formula>
C20H25N5OS2

>  <Molecular Weight>
415.574000

>  <IUPAC Name>
3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]thiophene-2-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCCCNC(=O)C2=C(C=CS2)N)C3=NSC4=CC=CC=C43

>  <Isomeric SMILES>
C1CN(CCN1CCCCNC(=O)C2=C(C=CS2)N)C3=NSC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C20H25N5OS2/c21-16-7-14-27-18(16)20(26)22-8-3-4-9-24-10-12-25(13-11-24)19-15-5-1-2-6-17(15)28-23-19/h1-2,5-7,14H,3-4,8-13,21H2,(H,22,26)

>  <InChI Key>
MKGAPJXMHJSSQN-UHFFFAOYSA-N

