
 CHEMBL41536

 57 61  0  0  0  0  0  0  0  0999 V2000
    0.7429   -1.0330   -0.1859 C   0  0  0  0  0
    1.4980   -2.3541   -0.4701 C   0  0  0  0  0
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    2.4701    1.1719    2.3804 C   0  0  0  0  0
    2.5988    1.0575    3.9011 C   0  0  0  0  0
    3.2127    2.3305    4.4852 C   0  0  0  0  0
    3.3523    2.2476    6.0047 C   0  0  0  0  0
    3.9423    3.4582    6.5408 N   0  0  0  0  0
    5.2910    3.6685    6.6466 C   0  0  0  0  0
    6.2110    2.9224    6.3716 O   0  0  0  0  0
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    6.6044    5.7399    7.4536 C   0  0  0  0  0
    6.4411    7.0502    7.9157 C   0  0  0  0  0
    5.1549    7.6120    8.0594 C   0  0  0  0  0
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    3.2239    4.5727    6.8803 C   0  0  0  0  0
    2.0204    4.7537    6.8466 O   0  0  0  0  0
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    4.7024   -4.7687   -3.0273 S   0  0  0  0  0
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    1.0744   -3.5605   -3.6526 C   0  0  0  0  0
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    0.2910   -0.6893   -1.1263 H   0  0  0  0  0
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    1.8694   -2.7901    0.4660 H   0  0  0  0  0
    4.0226   -1.4692    0.0949 H   0  0  0  0  0
    4.3505   -0.8550   -1.5357 H   0  0  0  0  0
    3.4665    0.9735   -0.1332 H   0  0  0  0  0
    2.4338    0.6297   -1.4888 H   0  0  0  0  0
    2.5796   -0.9476    1.9182 H   0  0  0  0  0
    0.9688   -0.3441    2.2963 H   0  0  0  0  0
    1.8228    2.0244    2.1379 H   0  0  0  0  0
    3.4599    1.3869    1.9630 H   0  0  0  0  0
    3.2239    0.1936    4.1559 H   0  0  0  0  0
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    2.5918    3.1954    4.2192 H   0  0  0  0  0
    4.1981    2.5041    4.0346 H   0  0  0  0  0
    3.9893    1.3985    6.2770 H   0  0  0  0  0
    2.3679    2.1064    6.4644 H   0  0  0  0  0
    7.5876    5.2965    7.3342 H   0  0  0  0  0
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    3.0146    7.2941    7.8453 H   0  0  0  0  0
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    0.4501   -2.7848   -3.2177 H   0  0  0  0  0
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  1 32  1  0  0  0
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  2  3  1  0  0  0
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  2 35  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL41536

>  <PubChem CID>
10717702

>  <Formula>
C24H26N4O2S

>  <Molecular Weight>
434.558000

>  <IUPAC Name>
2-[5-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]pentyl]isoindole-1,3-dione

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCCCCN2C(=O)C3=CC=CC=C3C2=O)C4=NSC5=CC=CC=C54

>  <Isomeric SMILES>
C1CN(CCN1CCCCCN2C(=O)C3=CC=CC=C3C2=O)C4=NSC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C24H26N4O2S/c29-23-18-8-2-3-9-19(18)24(30)28(23)13-7-1-6-12-26-14-16-27(17-15-26)22-20-10-4-5-11-21(20)31-25-22/h2-5,8-11H,1,6-7,12-17H2

>  <InChI Key>
AGZPUSHGNOUMEV-UHFFFAOYSA-N

