
 CHEMBL141392

 55 58  0  0  0  0  0  0  0  0999 V2000
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    2.2813   -1.9041   -1.0541 C   0  0  0  0  0
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    3.1876    0.8783   -0.0237 C   0  0  0  0  0
    3.9666    2.1989   -0.1046 C   0  0  0  0  0
    3.0988    3.4637   -0.1336 C   0  0  0  0  0
    2.2841    3.6973    1.1381 C   0  0  0  0  0
    3.1415    3.8031    2.3019 N   0  0  0  0  0
    2.6375    3.7816    3.5874 C   0  0  0  0  0
    1.4544    3.6430    3.8652 O   0  0  0  0  0
    3.6605    3.9128    4.6535 C   0  0  0  0  0
    3.4200    4.6640    5.8048 C   0  0  0  0  0
    4.3361    4.7752    6.7922 N   0  0  0  0  0
    5.5054    4.1106    6.6488 C   0  0  0  0  0
    5.8183    3.3270    5.5528 C   0  0  0  0  0
    4.8751    3.2228    4.5384 C   0  0  0  0  0
    2.2757    5.4390    5.9774 N   0  0  0  0  0
    3.7043   -3.1362   -2.5677 C   0  0  0  0  0
    5.0352   -3.2125   -2.5496 N   0  0  0  0  0
    5.5095   -4.7674   -2.8026 S   0  0  0  0  0
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    1.5799   -2.7415   -0.9698 H   0  0  0  0  0
    2.9904   -1.9973   -0.2219 H   0  0  0  0  0
    4.6533   -0.6474   -1.9815 H   0  0  0  0  0
    4.1264   -0.7436   -3.6691 H   0  0  0  0  0
    3.4777    1.4309   -2.6815 H   0  0  0  0  0
    2.1009    0.5149   -3.2151 H   0  0  0  0  0
    3.9170    0.0638    0.0515 H   0  0  0  0  0
    2.6348    0.8702    0.9239 H   0  0  0  0  0
    4.6162    2.1966   -0.9875 H   0  0  0  0  0
    4.6511    2.2441    0.7518 H   0  0  0  0  0
    2.4241    3.4384   -0.9965 H   0  0  0  0  0
    3.7652    4.3228   -0.2862 H   0  0  0  0  0
    1.5522    2.9000    1.3032 H   0  0  0  0  0
    1.7291    4.6383    1.0566 H   0  0  0  0  0
    4.0641    4.1970    2.1702 H   0  0  0  0  0
    6.2075    4.2301    7.4696 H   0  0  0  0  0
    6.7672    2.8055    5.4946 H   0  0  0  0  0
    5.0777    2.5904    3.6788 H   0  0  0  0  0
    2.2699    5.7938    6.9283 H   0  0  0  0  0
    1.4358    4.9173    5.7279 H   0  0  0  0  0
    4.2992   -7.5348   -3.3646 H   0  0  0  0  0
    1.8791   -8.0502   -3.6193 H   0  0  0  0  0
    0.1932   -6.2514   -3.4278 H   0  0  0  0  0
    0.8937   -3.9208   -2.9653 H   0  0  0  0  0
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  2 33  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
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  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL141392

>  <PubChem CID>
10716504

>  <Formula>
C21H26N6OS

>  <Molecular Weight>
410.540000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C21H26N6OS/c22-19-17(7-5-10-23-19)21(28)24-9-3-4-11-26-12-14-27(15-13-26)20-16-6-1-2-8-18(16)29-25-20/h1-2,5-8,10H,3-4,9,11-15H2,(H2,22,23)(H,24,28)

>  <InChI Key>
VXSBWAZGDNTUOU-UHFFFAOYSA-N

