
 CHEMBL506877

 72 75  0  0  0  0  0  0  0  0999 V2000
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    1.2949    3.8422    3.7470 C   0  0  0  0  0
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    1.5459   -2.2182    0.5046 H   0  0  0  0  0
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    7.3915    5.2432   -1.3515 H   0  0  0  0  0
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    4.8695    1.1884   -2.7048 H   0  0  0  0  0
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    8.6543    1.1962   -3.0741 H   0  0  0  0  0
    8.2496   -0.5319   -3.0938 H   0  0  0  0  0
   10.4961   -1.0665   -2.1439 H   0  0  0  0  0
   10.8882    0.6470   -2.0621 H   0  0  0  0  0
   10.6694    0.8282   -4.5609 H   0  0  0  0  0
   10.2577   -0.8779   -4.6580 H   0  0  0  0  0
   13.4795   -1.8690   -4.1358 H   0  0  0  0  0
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    2.4185    7.2711    1.9208 H   0  0  0  0  0
    0.6440    7.5700    1.8012 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL506877

>  <PubChem CID>
25156400

>  <Formula>
C31H30F3N3O5

>  <Molecular Weight>
581.592000

>  <IUPAC Name>
4-[[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)CC(C3=CC=CC=C3)NCCCC(=O)O)C4=C(C(=CC=C4)OC)F

>  <Isomeric SMILES>
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)C[C@@H](C3=CC=CC=C3)NCCCC(=O)O)C4=C(C(=CC=C4)OC)F

>  <InChI Std. ID>
InChI=1S/C31H30F3N3O5/c1-19-28(21-11-6-14-26(42-2)29(21)34)30(40)37(31(41)36(19)17-22-23(32)12-7-13-24(22)33)18-25(20-9-4-3-5-10-20)35-16-8-15-27(38)39/h3-7,9-14,25,35H,8,15-18H2,1-2H3,(H,38,39)/t25-/m0/s1

>  <InChI Key>
AXGALHYEZXVPRS-VWLOTQADSA-N

