
 MLS001116679

 53 56  0  0  0  0  0  0  0  0999 V2000
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    1.4099    3.2021   -4.3677 C   0  0  0  0  0
    1.1864    3.3436   -1.6622 S   0  0  0  0  0
    0.1740    3.0914   -0.6617 O   0  0  0  0  0
    2.4225    2.5850   -1.6353 O   0  0  0  0  0
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    0.7664    6.0708   -1.1908 C   0  0  0  0  0
    1.1717    7.4079   -1.2842 C   0  0  0  0  0
    2.3932    7.7497   -1.8744 C   0  0  0  0  0
    3.2553    6.7586   -2.3537 C   0  0  0  0  0
    2.8762    5.4183   -2.2223 C   0  0  0  0  0
    4.5296    7.1250   -3.0768 C   0  0  0  0  0
    4.2952    7.2871   -4.4966 N   0  0  0  0  0
    3.9510    8.4700   -5.0874 C   0  0  0  0  0
    3.7984    9.5669   -4.5860 O   0  0  0  0  0
    3.7653    8.1930   -6.5057 C   0  0  0  0  0
    3.9809    6.8507   -6.7008 C   0  0  0  0  0
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    1.4874    0.6221   -5.4222 H   0  0  0  0  0
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    1.4070    2.8335   -6.4812 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS001116679

>  <PubChem CID>
20923127

>  <Formula>
C21H23N3O5S

>  <Molecular Weight>
429.491000

>  <IUPAC Name>
6-[[4-methoxy-3-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CCCN(C1)S(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4)OC

>  <Isomeric SMILES>
CC1CCCN(C1)S(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C21H23N3O5S/c1-14-5-4-10-23(12-14)30(27,28)18-11-15(7-8-17(18)29-2)13-24-20(25)16-6-3-9-22-19(16)21(24)26/h3,6-9,11,14H,4-5,10,12-13H2,1-2H3

>  <InChI Key>
BXCKPIDAKTWCDG-UHFFFAOYSA-N

