
 SCHEMBL5351769

 61 65  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL5351769

>  <PubChem CID>
11156301

>  <Formula>
C26H24N6O5

>  <Molecular Weight>
500.515000

>  <IUPAC Name>
(2S)-2-[(6S)-1-(carboxymethyl)-6-phenyl-4,5-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-6-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxyacetic acid

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=CC(=NC(=N1)OC(C(=O)O)C2(C3=CC=CC=C3N4C(=NN=C4CC(=O)O)CN2)C5=CC=CC=C5)C

>  <Isomeric SMILES>
CC1=CC(=NC(=N1)O[C@H](C(=O)O)[C@@]2(C3=CC=CC=C3N4C(=NN=C4CC(=O)O)CN2)C5=CC=CC=C5)C

>  <InChI Std. ID>
InChI=1S/C26H24N6O5/c1-15-12-16(2)29-25(28-15)37-23(24(35)36)26(17-8-4-3-5-9-17)18-10-6-7-11-19(18)32-20(13-22(33)34)30-31-21(32)14-27-26/h3-12,23,27H,13-14H2,1-2H3,(H,33,34)(H,35,36)/t23-,26+/m1/s1

>  <InChI Key>
AVUMTAXWDOUGCR-BVAGGSTKSA-N

