
 CHEMBL342742

 55 58  0  0  0  0  0  0  0  0999 V2000
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    0.1302   -2.7043    1.4253 C   0  0  0  0  0
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    1.5640    0.0363    1.4162 C   0  0  0  0  0
    1.9797    0.3194    2.8651 C   0  0  0  0  0
    3.5040    0.4497    2.9853 C   0  0  0  0  0
    3.9519    0.6854    4.4252 C   0  0  0  0  0
    3.7223   -0.4670    5.2768 N   0  0  0  0  0
    4.0387   -0.4081    6.6214 C   0  0  0  0  0
    4.6033    0.5503    7.1395 O   0  0  0  0  0
    3.6186   -1.5639    7.4521 C   0  0  0  0  0
    3.2452   -1.3991    8.7964 C   0  0  0  0  0
    2.8101   -2.5249    9.5003 C   0  0  0  0  0
    2.8515   -3.7658    8.8822 C   0  0  0  0  0
    3.2689   -3.9593    7.6138 N   0  0  0  0  0
    3.6462   -2.8527    6.9299 C   0  0  0  0  0
    3.0661   -0.1268    9.3780 N   0  0  0  0  0
    0.3583   -4.0601   -0.5484 C   0  0  0  0  0
    1.4413   -4.1673   -1.3180 N   0  0  0  0  0
    1.7148   -5.7481   -1.6813 S   0  0  0  0  0
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   -0.2398   -1.2820    3.0265 H   0  0  0  0  0
   -0.3818   -3.5024    1.9745 H   0  0  0  0  0
    1.1991   -2.7942    1.6572 H   0  0  0  0  0
    1.3981   -1.5988   -0.9126 H   0  0  0  0  0
   -0.1065   -1.7413   -1.8312 H   0  0  0  0  0
    0.1519    0.5106   -0.7701 H   0  0  0  0  0
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    1.4989    1.2401    3.2167 H   0  0  0  0  0
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    3.4316    1.5465    4.8596 H   0  0  0  0  0
    5.0261    0.9019    4.4499 H   0  0  0  0  0
    3.0550   -1.1626    4.9715 H   0  0  0  0  0
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    2.5321   -4.6614    9.4081 H   0  0  0  0  0
    3.9928   -3.0516    5.9198 H   0  0  0  0  0
    3.1974   -0.1086   10.3842 H   0  0  0  0  0
    3.6516    0.5791    8.9135 H   0  0  0  0  0
    0.4849   -8.5203   -1.1947 H   0  0  0  0  0
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   -2.1129   -4.8039    0.8701 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  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
  4 34  1  0  0  0
  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
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
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 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 20  1  0  0  0
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 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL342742

>  <PubChem CID>
11795852

>  <Formula>
C21H26N6OS

>  <Molecular Weight>
410.540000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

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

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

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

>  <InChI Key>
XFUBOVYBCDSIHJ-UHFFFAOYSA-N

