
 CHEMBL464921

 56 60  0  0  0  0  0  0  0  0999 V2000
    3.7982   -1.1520   -1.5006 C   0  0  0  0  0
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    1.7019    3.4071    0.9968 N   0  0  0  0  0
    1.3824    4.7548    1.5683 C   0  0  0  0  0
    0.4986    5.5905    0.6251 C   0  0  0  0  0
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    2.9758   -1.2223   -0.7797 H   0  0  0  0  0
    4.1628   -2.1694   -1.6845 H   0  0  0  0  0
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    6.2146    1.2037   -3.7250 H   0  0  0  0  0
    4.9479   -0.0210   -3.8005 H   0  0  0  0  0
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    7.6918    0.3771   -0.4809 H   0  0  0  0  0
    7.7012    1.4474   -1.9272 H   0  0  0  0  0
    3.8662    1.6025    1.0713 H   0  0  0  0  0
    2.6730    1.0510   -0.1235 H   0  0  0  0  0
    2.2981    5.2981    1.8215 H   0  0  0  0  0
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    4.4548   -0.9602    1.0657 H   0  0  0  0  0
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  2  6  1  0  0  0
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  3 33  1  0  0  0
  4  5  1  0  0  0
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  9 39  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL464921

>  <PubChem CID>
1448380

>  <Formula>
C21H27N3O3S2

>  <Molecular Weight>
433.585000

>  <IUPAC Name>
(1R,4S)-4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-3-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1(C2CCC1(C(=O)C2)CS(=O)(=O)N3CCN(CC3)C4=NC5=CC=CC=C5S4)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)N3CCN(CC3)C4=NC5=CC=CC=C5S4)C

>  <InChI Std. ID>
InChI=1S/C21H27N3O3S2/c1-20(2)15-7-8-21(20,18(25)13-15)14-29(26,27)24-11-9-23(10-12-24)19-22-16-5-3-4-6-17(16)28-19/h3-6,15H,7-14H2,1-2H3/t15-,21-/m1/s1

>  <InChI Key>
AEHYZDRSKXITQV-QVKFZJNVSA-N

