
 SCHEMBL452917

 54 57  0  0  0  0  0  0  0  0999 V2000
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    5.6559   -1.0405    0.0064 O   0  0  0  0  0
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    2.3160    1.0813   -2.4517 H   0  0  0  0  0
    0.7233    1.4527   -1.7793 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL452917

>  <PubChem CID>
66690416

>  <Formula>
C22H20ClF3N4O4

>  <Molecular Weight>
496.871000

>  <IUPAC Name>
6-(5-chlorofuran-2-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(O4)Cl)C(=O)N2OC

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(O4)Cl)C(=O)N2OC

>  <InChI Std. ID>
InChI=1S/C22H20ClF3N4O4/c1-12(13-3-5-14(6-4-13)22(24,25)26)27-21-28-16-9-10-29(11-15(16)19(31)30(21)33-2)20(32)17-7-8-18(23)34-17/h3-8,12H,9-11H2,1-2H3,(H,27,28)/t12-/m0/s1

>  <InChI Key>
HUYKTNHENPDMFA-LBPRGKRZSA-N

