
 CHEMBL238915

 53 56  0  0  0  0  0  0  0  0999 V2000
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    2.3756    1.3553    2.2265 C   0  0  0  0  0
    1.2740    2.3993    2.0416 C   0  0  0  0  0
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    0.4413    4.5848    2.7772 N   0  0  0  0  0
    0.3787    5.6157    1.8145 C   0  0  0  0  0
    1.2356    5.8722    0.9910 O   0  0  0  0  0
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    8.9389   -5.1295   -1.1802 Cl  0  0  0  0  0
    1.4908   -0.8010   -1.7655 H   0  0  0  0  0
    0.8488   -1.4859   -0.2952 H   0  0  0  0  0
    2.6272   -2.8435   -1.3933 H   0  0  0  0  0
    2.9960   -2.4676    0.3039 H   0  0  0  0  0
    4.8663   -0.1275    0.4016 H   0  0  0  0  0
    5.2231    0.4120   -1.2507 H   0  0  0  0  0
    3.4728    1.8016   -0.2391 H   0  0  0  0  0
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    6.8403   -0.8070   -1.4852 H   0  0  0  0  0
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    4.2228   -4.2002   -0.8852 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL238915

>  <PubChem CID>
44436301

>  <Formula>
C21H24ClN3O3S

>  <Molecular Weight>
433.951000

>  <IUPAC Name>
2-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C21H24ClN3O3S/c22-17-7-9-18(10-8-17)24-15-13-23(14-16-24)11-3-4-12-25-21(26)19-5-1-2-6-20(19)29(25,27)28/h1-2,5-10H,3-4,11-16H2

>  <InChI Key>
AEKRAVIJSVJVBT-UHFFFAOYSA-N

