
 CHEMBL314755

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

>  <Chemical Name>
CHEMBL314755

>  <PubChem CID>
11785813

>  <Formula>
C30H27FN4O4

>  <Molecular Weight>
526.568000

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

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

>  <InChI Std. ID>
InChI=1S/C30H27FN4O4/c1-19-16-20(2)34-29(33-19)39-27(28(37)38)30(22-8-4-3-5-9-22)24-10-6-7-11-25(24)35(26(36)17-32-30)18-21-12-14-23(31)15-13-21/h3-16,27,32H,17-18H2,1-2H3,(H,37,38)/t27-,30+/m1/s1

>  <InChI Key>
BKUCZUUARYQRPP-OFSOJUDTSA-N

