
 CHEMBL143447

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.5171   -2.0599   -0.7058 C   0  0  0  0  0
    2.9009   -3.3792   -1.4185 C   0  0  0  0  0
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    3.9806    0.2724    1.9514 C   0  0  0  0  0
    3.4398    1.6166    2.4568 C   0  0  0  0  0
    4.3934    2.3079    3.4274 C   0  0  0  0  0
    4.5459    1.5870    4.6751 N   0  0  0  0  0
    5.6124    1.8650    5.5103 C   0  0  0  0  0
    6.5032    2.6559    5.2047 O   0  0  0  0  0
    5.6550    1.1608    6.8296 C   0  0  0  0  0
    6.4391    1.6751    7.8792 C   0  0  0  0  0
    6.4167    0.9562    9.0742 C   0  0  0  0  0
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    5.0838   -0.7054    8.2154 C   0  0  0  0  0
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    7.0267    2.9553    7.8402 N   0  0  0  0  0
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    2.1842   -3.5561   -2.2288 H   0  0  0  0  0
    2.8181   -4.2213   -0.7189 H   0  0  0  0  0
    5.2084   -3.8272   -0.1015 H   0  0  0  0  0
    6.2471   -2.9183   -1.2187 H   0  0  0  0  0
    5.5502   -1.5332    0.6789 H   0  0  0  0  0
    4.9999   -0.8588   -0.8662 H   0  0  0  0  0
    2.0540   -0.3492    1.2392 H   0  0  0  0  0
    3.0601    0.4137    0.0073 H   0  0  0  0  0
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    4.0474   -0.4402    2.7818 H   0  0  0  0  0
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    4.0063    3.3026    3.6795 H   0  0  0  0  0
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    6.9380    1.3277    9.9529 H   0  0  0  0  0
    4.5897   -1.6584    8.3881 H   0  0  0  0  0
    4.4319   -0.5332    6.1929 H   0  0  0  0  0
    7.8692    3.0416    8.3992 H   0  0  0  0  0
    7.1879    3.2567    6.8695 H   0  0  0  0  0
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    3.5082   -4.4672   -8.0715 H   0  0  0  0  0
    2.4831   -2.6194   -6.7874 H   0  0  0  0  0
    2.9393   -2.3757   -4.3633 H   0  0  0  0  0
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  2 32  1  0  0  0
  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
  8 40  1  0  0  0
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 12 13  2  0  0  0
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 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL143447

>  <PubChem CID>
10597700

>  <Formula>
C21H26N6OS

>  <Molecular Weight>
410.540000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

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

>  <InChI Key>
JQKRQKUNQKFRTP-UHFFFAOYSA-N

