
 SCHEMBL450105

 58 61  0  0  0  0  0  0  0  0999 V2000
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    7.2256    1.2830   -0.8446 C   0  0  0  0  0
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    6.4928    5.3886   -1.8987 C   0  0  0  0  0
    7.3207    6.2272   -1.5255 O   0  0  0  0  0
    5.3243    5.9158   -2.6316 C   0  0  0  0  0
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    9.6631    2.8597    1.1374 O   0  0  0  0  0
    9.0477    0.6360    1.0239 N   0  0  0  0  0
   10.2308    0.2535    1.7807 C   0  0  0  0  0
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    6.9956   -2.5797   -0.3077 H   0  0  0  0  0
    4.7804   -3.4783   -0.0003 H   0  0  0  0  0
    2.6740   -3.4906    1.2536 H   0  0  0  0  0
    4.6554   -1.6236    4.5974 H   0  0  0  0  0
    6.7651   -1.6162    3.3554 H   0  0  0  0  0
    8.5815   -1.6483    2.0043 H   0  0  0  0  0
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    4.6847    8.2852   -5.0043 H   0  0  0  0  0
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   10.5906   -0.7129    1.4049 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL450105

>  <PubChem CID>
87109234

>  <Formula>
C26H21F5N4O2

>  <Molecular Weight>
516.472000

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

>  <XlogP>
3.4

>  <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=C(C=CC=C4F)F)C(=O)N2CC#C

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=C(C=CC=C4F)F)C(=O)N2CC#C

>  <InChI Std. ID>
InChI=1S/C26H21F5N4O2/c1-3-12-35-23(36)18-14-34(24(37)22-19(27)5-4-6-20(22)28)13-11-21(18)33-25(35)32-15(2)16-7-9-17(10-8-16)26(29,30)31/h1,4-10,15H,11-14H2,2H3,(H,32,33)/t15-/m0/s1

>  <InChI Key>
OGNQAKAKTCJBKU-HNNXBMFYSA-N

