
 CHEMBL1949969

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.7865   -1.4503    2.0889 C   0  0  0  0  0
    3.9507   -1.9975    0.6507 C   0  0  0  0  0
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    2.1641    1.1762    2.2485 C   0  0  0  0  0
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    2.5866    2.8734    4.1059 C   0  0  0  0  0
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    2.1157    5.5050    3.6643 S   0  0  0  0  0
    1.0386    6.2443    3.0457 O   0  0  0  0  0
    2.4571    5.6862    5.0569 O   0  0  0  0  0
    3.5777    5.7352    2.6921 C   0  0  0  0  0
    3.4658    6.0390    1.3327 C   0  0  0  0  0
    4.5955    6.2392    0.5555 C   0  0  0  0  0
    5.8644    6.1367    1.1701 C   0  0  0  0  0
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    4.3266   -0.5033    2.1878 H   0  0  0  0  0
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    2.1422   -3.3334    3.0600 H   0  0  0  0  0
    0.6008   -0.2717    2.2097 H   0  0  0  0  0
    1.6528   -0.3421    0.8071 H   0  0  0  0  0
    1.5397    1.8968    1.7063 H   0  0  0  0  0
    3.1852    1.3234    1.8805 H   0  0  0  0  0
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    4.9154    5.4364    4.3685 H   0  0  0  0  0
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  1  6  1  0  0  0
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  1 32  1  0  0  0
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  2 35  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
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  6  7  1  0  0  0
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  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1949969

>  <PubChem CID>
57396855

>  <Formula>
C23H27ClN4O2S

>  <Molecular Weight>
459.005000

>  <IUPAC Name>
N-[4-[4-(4-chlorophenyl)piperazin-1-yl]butyl]quinoline-7-sulfonamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCCCNS(=O)(=O)C2=CC3=C(C=CC=N3)C=C2)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1CN(CCN1CCCCNS(=O)(=O)C2=CC3=C(C=CC=N3)C=C2)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C23H27ClN4O2S/c24-20-6-8-21(9-7-20)28-16-14-27(15-17-28)13-2-1-12-26-31(29,30)22-10-5-19-4-3-11-25-23(19)18-22/h3-11,18,26H,1-2,12-17H2

>  <InChI Key>
AMHUPDQQMWOFLY-UHFFFAOYSA-N

