
 SCHEMBL435906

 63 67  0  0  0  0  0  0  0  0999 V2000
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   11.2216    1.5888   -4.0642 O   0  0  0  0  0
    6.9562    0.7211    0.0020 C   0  0  0  0  0
    7.9729    0.0576    0.2133 O   0  0  0  0  0
    5.6852    0.2201   -0.1373 N   0  0  0  0  0
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    2.0386    0.7755   -2.5407 H   0  0  0  0  0
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    3.3585   -0.5638    0.1979 H   0  0  0  0  0
    8.7874    2.8269    0.9167 H   0  0  0  0  0
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    5.4031   -2.8926   -1.0405 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL435906

>  <PubChem CID>
66685772

>  <Formula>
C26H25F3N4O5

>  <Molecular Weight>
530.504000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC5=C(C=C4)OCCO5)C(=O)N2OC

>  <Isomeric SMILES>
CC(C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC5=C(C=C4)OCCO5)C(=O)N2OC

>  <InChI Std. ID>
InChI=1S/C26H25F3N4O5/c1-15(16-3-6-18(7-4-16)26(27,28)29)30-25-31-20-9-10-32(14-19(20)24(35)33(25)36-2)23(34)17-5-8-21-22(13-17)38-12-11-37-21/h3-8,13,15H,9-12,14H2,1-2H3,(H,30,31)

>  <InChI Key>
KPRNHGCGHVUBMU-UHFFFAOYSA-N

