
 MLS001116669

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.0907    2.2336    1.3222 C   0  0  0  0  0
    2.0235    1.2531    0.6097 C   0  0  0  0  0
    1.2551    0.1947   -0.1945 C   0  0  0  0  0
    0.6564    0.7347   -1.4902 C   0  0  0  0  0
    1.7172    1.4504   -2.3175 C   0  0  0  0  0
    2.3885    2.5469   -1.5054 C   0  0  0  0  0
    2.9748    2.0093   -0.2545 N   0  0  0  0  0
    4.5678    1.4070   -0.3776 S   0  0  0  0  0
    4.4635   -0.0216   -0.6002 O   0  0  0  0  0
    5.3307    2.2322   -1.2913 O   0  0  0  0  0
    5.2401    1.6608    1.2520 C   0  0  0  0  0
    5.3609    2.9564    1.7704 C   0  0  0  0  0
    5.9351    3.1197    3.0351 C   0  0  0  0  0
    6.3862    2.0131    3.7634 C   0  0  0  0  0
    6.2569    0.7160    3.2515 C   0  0  0  0  0
    5.6950    0.5473    1.9786 C   0  0  0  0  0
    6.7321   -0.4730    4.0541 C   0  0  0  0  0
    8.1068   -0.8134    3.7663 N   0  0  0  0  0
    9.1851   -0.2663    4.4018 C   0  0  0  0  0
    9.2178    0.5767    5.2779 O   0  0  0  0  0
   10.3681   -0.9184    3.8571 C   0  0  0  0  0
    9.9480   -1.8402    2.9294 C   0  0  0  0  0
    8.4798   -1.7865    2.8753 C   0  0  0  0  0
    7.7574   -2.4918    2.1973 O   0  0  0  0  0
   10.7430   -2.6691    2.2296 N   0  0  0  0  0
   12.0629   -2.5268    2.5021 C   0  0  0  0  0
   12.5839   -1.6133    3.4294 C   0  0  0  0  0
   11.7108   -0.7807    4.1344 C   0  0  0  0  0
    4.8602    3.9952    1.0370 O   0  0  0  0  0
    5.4487    5.2725    1.2481 C   0  0  0  0  0
    1.6682    2.9739    1.8867 H   0  0  0  0  0
    0.4428    1.7028    2.0280 H   0  0  0  0  0
    0.4460    2.7798    0.6272 H   0  0  0  0  0
    2.5809    0.7358    1.3995 H   0  0  0  0  0
    0.4610   -0.2446    0.4210 H   0  0  0  0  0
    1.9338   -0.6287   -0.4479 H   0  0  0  0  0
    0.2287   -0.0900   -2.0715 H   0  0  0  0  0
   -0.1663    1.4235   -1.2653 H   0  0  0  0  0
    2.4657    0.7262   -2.6609 H   0  0  0  0  0
    1.2559    1.8835   -3.2120 H   0  0  0  0  0
    3.1476    3.0539   -2.1094 H   0  0  0  0  0
    1.6628    3.3266   -1.2465 H   0  0  0  0  0
    6.0320    4.1004    3.4910 H   0  0  0  0  0
    6.8372    2.1736    4.7426 H   0  0  0  0  0
    5.6158   -0.4531    1.5520 H   0  0  0  0  0
    6.0893   -1.3369    3.8469 H   0  0  0  0  0
    6.6392   -0.2533    5.1248 H   0  0  0  0  0
   12.7227   -3.1876    1.9435 H   0  0  0  0  0
   13.6561   -1.5616    3.5966 H   0  0  0  0  0
   12.0675   -0.0661    4.8682 H   0  0  0  0  0
    5.1200    5.9282    0.4359 H   0  0  0  0  0
    6.5423    5.2222    1.2166 H   0  0  0  0  0
    5.1006    5.7103    2.1887 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
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 15 17  1  0  0  0
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M  END

>  <Chemical Name>
MLS001116669

>  <PubChem CID>
20923126

>  <Formula>
C21H23N3O5S

>  <Molecular Weight>
429.491000

>  <IUPAC Name>
6-[[4-methoxy-3-(2-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>
CC1CCCCN1S(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4)OC

>  <Isomeric SMILES>
CC1CCCCN1S(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C21H23N3O5S/c1-14-6-3-4-11-24(14)30(27,28)18-12-15(8-9-17(18)29-2)13-23-20(25)16-7-5-10-22-19(16)21(23)26/h5,7-10,12,14H,3-4,6,11,13H2,1-2H3

>  <InChI Key>
BKSSUWJVUFJNKW-UHFFFAOYSA-N

