
 SCHEMBL448830

 63 67  0  0  0  0  0  0  0  0999 V2000
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   11.5904    8.2360   -3.7464 O   0  0  0  0  0
    7.0359    0.7963    0.0750 C   0  0  0  0  0
    8.0666    0.1341    0.1742 O   0  0  0  0  0
    5.7550    0.2941    0.1469 N   0  0  0  0  0
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    2.0913   -0.7768   -2.2837 H   0  0  0  0  0
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    0.0706    2.4859   -0.7963 H   0  0  0  0  0
    3.5334   -0.6394   -0.2476 H   0  0  0  0  0
    8.8873    2.8550    0.8437 H   0  0  0  0  0
    9.1144    2.3367   -0.8381 H   0  0  0  0  0
    7.2480    6.0421   -0.7727 H   0  0  0  0  0
    7.2325    5.2540    0.8122 H   0  0  0  0  0
    5.7759    4.5010   -1.7564 H   0  0  0  0  0
    5.0966    4.8593   -0.1683 H   0  0  0  0  0
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    6.6125   -1.2646    1.9842 H   0  0  0  0  0
    5.6676   -2.6757    1.4741 H   0  0  0  0  0
    4.8192   -1.2322    2.0654 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL448830

>  <PubChem CID>
66689098

>  <Formula>
C26H25F3N4O5

>  <Molecular Weight>
530.504000

>  <IUPAC Name>
6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-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>
C[C@@H](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)/t15-/m0/s1

>  <InChI Key>
KPRNHGCGHVUBMU-HNNXBMFYSA-N

