
 MLS001034823

 50 52  0  0  0  0  0  0  0  0999 V2000
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    0.3659    4.7528    1.6758 C   0  0  0  0  0
    1.2404    3.5748    1.4888 N   0  0  0  0  0
    2.3948    3.6606    0.5763 C   0  0  0  0  0
    1.9386    3.6313   -0.8778 C   0  0  0  0  0
    1.3584    2.5049    2.8123 S   0  0  0  0  0
    0.0978    2.4979    3.5193 O   0  0  0  0  0
    1.9121    1.2582    2.3198 O   0  0  0  0  0
    2.6247    3.2360    3.8358 C   0  0  0  0  0
    2.3691    4.0464    4.9438 C   0  0  0  0  0
    3.4452    4.4835    5.7326 C   0  0  0  0  0
    4.7545    4.0853    5.4489 C   0  0  0  0  0
    5.0120    3.2429    4.3659 C   0  0  0  0  0
    3.9521    2.8564    3.5424 C   0  0  0  0  0
    6.4233    2.8771    4.0701 C   0  0  0  0  0
    7.2649    3.7562    4.2536 O   0  0  0  0  0
    6.7473    1.6121    3.5782 N   0  0  0  0  0
    5.9331    0.3990    3.7052 C   0  0  0  0  0
    5.9268   -0.3664    2.3843 C   0  0  0  0  0
    7.3535   -0.6923    1.9417 C   0  0  0  0  0
    8.2210    0.5655    1.9019 C   0  0  0  0  0
    8.1391    1.3574    3.2058 C   0  0  0  0  0
    0.8162    4.6090    5.4350 Cl  0  0  0  0  0
    1.3363    4.9039   -2.4905 H   0  0  0  0  0
    2.4314    5.6726   -1.3539 H   0  0  0  0  0
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    1.6136    6.3533    0.9037 H   0  0  0  0  0
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    0.4658    5.1267    2.6965 H   0  0  0  0  0
   -0.6710    4.4153    1.5548 H   0  0  0  0  0
    3.0147    4.5336    0.8047 H   0  0  0  0  0
    3.0384    2.7855    0.7097 H   0  0  0  0  0
    2.7668    3.2513   -1.4894 H   0  0  0  0  0
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    4.9164    0.6054    4.0377 H   0  0  0  0  0
    6.3869   -0.2136    4.4943 H   0  0  0  0  0
    5.3487   -1.2909    2.4868 H   0  0  0  0  0
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    7.7937   -1.4170    2.6373 H   0  0  0  0  0
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    9.2625    0.2932    1.6974 H   0  0  0  0  0
    7.8855    1.2026    1.0741 H   0  0  0  0  0
    8.6024    0.7967    4.0269 H   0  0  0  0  0
    8.6970    2.2926    3.0945 H   0  0  0  0  0
  1  7  1  0  0  0
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M  END

>  <Chemical Name>
MLS001034823

>  <PubChem CID>
6463414

>  <Formula>
C18H25ClN2O3S

>  <Molecular Weight>
384.919000

>  <IUPAC Name>
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-piperidin-1-ylmethanone

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)N3CCCCC3)Cl

>  <Isomeric SMILES>
C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)N3CCCCC3)Cl

>  <InChI Std. ID>
InChI=1S/C18H25ClN2O3S/c19-16-9-8-15(18(22)20-10-4-3-5-11-20)14-17(16)25(23,24)21-12-6-1-2-7-13-21/h8-9,14H,1-7,10-13H2

>  <InChI Key>
CLHKLNZUACLMFZ-UHFFFAOYSA-N

