
 CHEMBL117821

 61 66  0  0  0  0  0  0  0  0999 V2000
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    4.4215   -5.4704    0.7311 H   0  0  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL117821

>  <PubChem CID>
10480645

>  <Formula>
C31H24N2O4

>  <Molecular Weight>
488.543000

>  <IUPAC Name>
(11E)-11-[2-[5-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2=CC=CC=C2C(=CCN3C=NC4=C3C=CC(=C4)C(C5=CC=CC=C5)O)C6=C(O1)C=CC(=C6)C(=O)O

>  <Isomeric SMILES>
C1C2=CC=CC=C2/C(=C\CN3C=NC4=C3C=CC(=C4)C(C5=CC=CC=C5)O)/C6=C(O1)C=CC(=C6)C(=O)O

>  <InChI Std. ID>
InChI=1S/C31H24N2O4/c34-30(20-6-2-1-3-7-20)21-10-12-28-27(17-21)32-19-33(28)15-14-25-24-9-5-4-8-23(24)18-37-29-13-11-22(31(35)36)16-26(25)29/h1-14,16-17,19,30,34H,15,18H2,(H,35,36)/b25-14+

>  <InChI Key>
AEKGHOUHXTWVTG-AFUMVMLFSA-N

