
 CHEMBL94438

 66 70  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL94438

>  <PubChem CID>
11191999

>  <Formula>
C30H26F2N4O4

>  <Molecular Weight>
544.559000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=NC(=N1)OC(C(=O)O)C2(C3=CC=CC=C3N(C(=O)CN2)CC4=C(C=CC(=C4)F)F)C5=CC=CC=C5)C

>  <Isomeric SMILES>
CC1=CC(=NC(=N1)O[C@H](C(=O)O)[C@@]2(C3=CC=CC=C3N(C(=O)CN2)CC4=C(C=CC(=C4)F)F)C5=CC=CC=C5)C

>  <InChI Std. ID>
InChI=1S/C30H26F2N4O4/c1-18-14-19(2)35-29(34-18)40-27(28(38)39)30(21-8-4-3-5-9-21)23-10-6-7-11-25(23)36(26(37)16-33-30)17-20-15-22(31)12-13-24(20)32/h3-15,27,33H,16-17H2,1-2H3,(H,38,39)/t27-,30+/m1/s1

>  <InChI Key>
ADOZPFPWNPYHGT-OFSOJUDTSA-N

