
 CHEMBL61819

 58 61  0  0  0  0  0  0  0  0999 V2000
    0.8033   -2.8101    5.7963 C   0  0  0  0  0
    2.1685   -2.4033    5.5762 N   0  0  0  0  0
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    0.7768   -3.8845    6.0031 H   0  0  0  0  0
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  3  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL61819

>  <PubChem CID>
10501785

>  <Formula>
C23H29N3O2S

>  <Molecular Weight>
411.564000

>  <IUPAC Name>
6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzothiazol-2-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=C(C=C(C=C2)CCCCN3CCN(CC3)C4=CC=CC=C4OC)SC1=O

>  <Isomeric SMILES>
CN1C2=C(C=C(C=C2)CCCCN3CCN(CC3)C4=CC=CC=C4OC)SC1=O

>  <InChI Std. ID>
InChI=1S/C23H29N3O2S/c1-24-20-11-10-18(17-22(20)29-23(24)27)7-5-6-12-25-13-15-26(16-14-25)19-8-3-4-9-21(19)28-2/h3-4,8-11,17H,5-7,12-16H2,1-2H3

>  <InChI Key>
IUIOIGDUPSHYOT-UHFFFAOYSA-N

