
 MLS000390992

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    2.9020    2.7294    1.2459 C   0  0  0  0  0
    3.4630    1.6370    1.2513 O   0  0  0  0  0
    3.6169    3.9169    1.2909 N   0  0  0  0  0
    3.0010    5.0699    1.6313 N   0  0  0  0  0
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    2.7892    8.5711    1.2720 N   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000390992

>  <PubChem CID>
5674353

>  <Formula>
C22H21N3O4

>  <Molecular Weight>
391.427000

>  <IUPAC Name>
3,4,5-trimethoxy-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]benzamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)NN=C(C2=CC=CC=C2)C3=CC=CC=N3

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N/N=C(\C2=CC=CC=C2)/C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C22H21N3O4/c1-27-18-13-16(14-19(28-2)21(18)29-3)22(26)25-24-20(15-9-5-4-6-10-15)17-11-7-8-12-23-17/h4-14H,1-3H3,(H,25,26)/b24-20+

>  <InChI Key>
BMBLOFIHDPHYHB-HIXSDJFHSA-N

