
 MLS001116560

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    1.9073   -0.7975   -1.1073 C   0  0  0  0  0
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    6.3172   -4.4101    0.9212 S   0  0  0  0  0
    7.4281   -4.0237    0.0784 O   0  0  0  0  0
    6.3949   -4.4051    2.3660 O   0  0  0  0  0
    5.7637   -6.0231    0.4277 C   0  0  0  0  0
    6.6838   -7.0805    0.4323 C   0  0  0  0  0
    6.2600   -8.3485    0.0223 C   0  0  0  0  0
    4.9496   -8.5516   -0.4177 C   0  0  0  0  0
    4.0293   -7.4965   -0.4329 C   0  0  0  0  0
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    2.6359   -7.7122   -0.9809 C   0  0  0  0  0
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    2.9050   -8.3822   -3.3631 C   0  0  0  0  0
    3.1741   -9.5613   -3.2383 O   0  0  0  0  0
    2.8725   -7.6870   -4.6427 C   0  0  0  0  0
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    2.4560   -5.3997   -5.3177 N   0  0  0  0  0
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    3.0265   -7.1353   -6.9327 C   0  0  0  0  0
    3.1177   -8.1063   -5.9317 C   0  0  0  0  0
    7.9482   -6.8321    0.8903 O   0  0  0  0  0
    8.9879   -7.6329    0.3384 C   0  0  0  0  0
    1.8597    1.9584   -0.5452 H   0  0  0  0  0
    3.6112    2.0543   -0.7932 H   0  0  0  0  0
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  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
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  7 38  1  0  0  0
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M  END

>  <Chemical Name>
MLS001116560

>  <PubChem CID>
20923178

>  <Formula>
C21H19N3O6S

>  <Molecular Weight>
441.458000

>  <IUPAC Name>
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=C(O1)CNS(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4)OC

>  <Isomeric SMILES>
CC1=CC=C(O1)CNS(=O)(=O)C2=C(C=CC(=C2)CN3C(=O)C4=C(C3=O)N=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C21H19N3O6S/c1-13-5-7-15(30-13)11-23-31(27,28)18-10-14(6-8-17(18)29-2)12-24-20(25)16-4-3-9-22-19(16)21(24)26/h3-10,23H,11-12H2,1-2H3

>  <InChI Key>
BCZHYRSLVLVNSI-UHFFFAOYSA-N

