
 CHEMBL142211

 55 58  0  0  0  0  0  0  0  0999 V2000
    0.6099    1.5504    0.0651 C   0  0  0  0  0
   -0.8056    0.9558    0.2226 C   0  0  0  0  0
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    0.1755   -1.2532   -0.3908 C   0  0  0  0  0
    1.5460   -0.5492   -0.4982 C   0  0  0  0  0
    1.7143    0.6252    0.3929 N   0  0  0  0  0
    1.7278    0.2039    1.8078 C   0  0  0  0  0
    2.0003    1.3486    2.7944 C   0  0  0  0  0
    1.9897    0.8823    4.2575 C   0  0  0  0  0
    3.1374   -0.0509    4.6373 C   0  0  0  0  0
    4.4247    0.5896    4.5247 N   0  0  0  0  0
    4.9664    1.3604    5.5345 C   0  0  0  0  0
    4.4200    1.5416    6.6188 O   0  0  0  0  0
    6.2951    1.9825    5.1945 C   0  0  0  0  0
    7.0881    2.5715    6.1958 C   0  0  0  0  0
    8.3228    3.0770    5.7832 C   0  0  0  0  0
    8.6805    3.0583    4.4353 C   0  0  0  0  0
    7.8047    2.4927    3.5239 C   0  0  0  0  0
    6.6225    1.9422    3.8645 N   0  0  0  0  0
    6.8272    2.4608    7.5738 N   0  0  0  0  0
   -2.2186   -0.9230   -0.3432 C   0  0  0  0  0
   -2.3578   -2.1241    0.2214 N   0  0  0  0  0
   -3.9484   -2.4834    0.4100 S   0  0  0  0  0
   -4.5573   -1.0630   -0.3255 C   0  0  0  0  0
   -5.8937   -0.6718   -0.5178 C   0  0  0  0  0
   -6.1440    0.5303   -1.1797 C   0  0  0  0  0
   -5.0951    1.3089   -1.6506 C   0  0  0  0  0
   -3.7684    0.9097   -1.4477 C   0  0  0  0  0
   -3.4717   -0.2888   -0.7470 C   0  0  0  0  0
    0.7389    1.8738   -0.9777 H   0  0  0  0  0
    0.6904    2.4724    0.6500 H   0  0  0  0  0
   -1.5085    1.7099   -0.1431 H   0  0  0  0  0
   -1.0272    0.8026    1.2859 H   0  0  0  0  0
    0.1353   -1.7875    0.5670 H   0  0  0  0  0
    0.1161   -2.0053   -1.1881 H   0  0  0  0  0
    2.3453   -1.2766   -0.3078 H   0  0  0  0  0
    1.6950   -0.2184   -1.5349 H   0  0  0  0  0
    2.5236   -0.5410    1.9227 H   0  0  0  0  0
    0.7946   -0.2923    2.0977 H   0  0  0  0  0
    1.2223    2.1144    2.7024 H   0  0  0  0  0
    2.9537    1.8334    2.5553 H   0  0  0  0  0
    1.0386    0.3769    4.4668 H   0  0  0  0  0
    2.0191    1.7705    4.9012 H   0  0  0  0  0
    3.1567   -0.9477    4.0120 H   0  0  0  0  0
    3.0025   -0.3795    5.6742 H   0  0  0  0  0
    4.9269    0.5984    3.6399 H   0  0  0  0  0
    9.0220    3.4756    6.5137 H   0  0  0  0  0
    9.6336    3.4608    4.1093 H   0  0  0  0  0
    8.0475    2.4583    2.4651 H   0  0  0  0  0
    5.8321    2.2768    7.7574 H   0  0  0  0  0
    7.1864    3.2237    8.1363 H   0  0  0  0  0
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   -7.1712    0.8514   -1.3384 H   0  0  0  0  0
   -5.3030    2.2340   -2.1832 H   0  0  0  0  0
   -2.9610    1.5211   -1.8411 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
 10 11  1  0  0  0
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 11 12  1  0  0  0
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 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 20  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
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 18 49  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 29  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
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 24 25  2  0  0  0
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 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL142211

>  <PubChem CID>
9844458

>  <Formula>
C21H26N6OS

>  <Molecular Weight>
410.540000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCCCNC(=O)C2=C(C=CC=N2)N)C3=NSC4=CC=CC=C43

>  <Isomeric SMILES>
C1CN(CCN1CCCCNC(=O)C2=C(C=CC=N2)N)C3=NSC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C21H26N6OS/c22-17-7-5-10-23-19(17)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,3-4,9,11-15,22H2,(H,24,28)

>  <InChI Key>
HRDPYIFRAIOXAE-UHFFFAOYSA-N

