
 CHEMBL282871

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.8439    1.2934   -1.3654 C   0  0  0  0  0
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   -0.3908   -0.6603    0.3836 C   0  0  0  0  0
    0.9767   -0.8275   -0.1285 N   0  0  0  0  0
    1.6367    0.4584   -0.3620 C   0  0  0  0  0
    1.7829   -1.7343    0.7214 C   0  0  0  0  0
    1.9876   -1.3090    2.1602 C   0  0  0  0  0
    1.1038   -1.4874    3.1251 N   0  0  0  0  0
    1.5963   -0.9849    4.3124 C   0  0  0  0  0
    2.8548   -0.4308    4.2471 C   0  0  0  0  0
    3.4597   -0.5571    2.6510 S   0  0  0  0  0
   -2.6453    0.3910    0.0949 C   0  0  0  0  0
   -3.5515    1.1897   -0.7032 N   0  0  0  0  0
   -4.3504    0.6464   -1.6880 C   0  0  0  0  0
   -4.3978   -0.5560   -1.9319 O   0  0  0  0  0
   -5.2282    1.6567   -2.4004 C   0  0  0  0  0
   -4.2023    2.7973   -3.3729 S   0  0  0  0  0
   -5.4535    3.8502   -3.9966 C   0  0  0  0  0
   -6.5772    4.0336   -3.3451 N   0  0  0  0  0
   -7.3912    4.8970   -4.0596 C   0  0  0  0  0
   -8.6808    5.3216   -3.6796 C   0  0  0  0  0
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   -7.5711    6.2369   -6.1022 C   0  0  0  0  0
   -6.8570    5.3658   -5.2626 C   0  0  0  0  0
   -5.2803    4.7039   -5.4674 S   0  0  0  0  0
    0.8296    0.7889   -2.3403 H   0  0  0  0  0
    1.3392    2.2600   -1.5138 H   0  0  0  0  0
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   -0.5700    2.1572    0.0085 H   0  0  0  0  0
   -1.4054   -0.3680   -1.5028 H   0  0  0  0  0
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    1.7456    1.0290    0.5681 H   0  0  0  0  0
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    2.7537   -1.9051    0.2375 H   0  0  0  0  0
    1.2989   -2.7204    0.7302 H   0  0  0  0  0
    0.9877   -1.0492    5.2063 H   0  0  0  0  0
    3.4322    0.0213    5.0401 H   0  0  0  0  0
   -2.5395    0.9069    1.0555 H   0  0  0  0  0
   -3.1165   -0.5802    0.2900 H   0  0  0  0  0
   -3.4611    2.1988   -0.6679 H   0  0  0  0  0
   -5.8111    2.1965   -1.6465 H   0  0  0  0  0
   -5.9188    1.1229   -3.0609 H   0  0  0  0  0
   -9.1073    4.9681   -2.7457 H   0  0  0  0  0
  -10.3963    6.5095   -4.2138 H   0  0  0  0  0
   -9.4235    7.3071   -6.3429 H   0  0  0  0  0
   -7.1433    6.5883   -7.0366 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
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  3 13  1  0  0  0
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  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
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  5  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
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 11 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL282871

>  <PubChem CID>
11742790

>  <Formula>
C19H22N4OS3

>  <Molecular Weight>
418.592000

>  <IUPAC Name>
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]methyl]acetamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(CN(C1)CC2=NC=CS2)CNC(=O)CSC3=NC4=CC=CC=C4S3

>  <Isomeric SMILES>
C1CC(CN(C1)CC2=NC=CS2)CNC(=O)CSC3=NC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C19H22N4OS3/c24-17(13-26-19-22-15-5-1-2-6-16(15)27-19)21-10-14-4-3-8-23(11-14)12-18-20-7-9-25-18/h1-2,5-7,9,14H,3-4,8,10-13H2,(H,21,24)

>  <InChI Key>
BQQZZRPDNHIKAA-UHFFFAOYSA-N

