
 SCHEMBL448663

 61 64  0  0  0  0  0  0  0  0999 V2000
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    9.2361    2.3067    0.2741 H   0  0  0  0  0
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    6.5645   -1.4886    0.7239 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL448663

>  <PubChem CID>
66689034

>  <Formula>
C26H24ClF3N4O3

>  <Molecular Weight>
532.948000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C=CC4=CC=C(C=C4)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)/C=C/C4=CC=C(C=C4)Cl)C(=O)N2OC

>  <InChI Std. ID>
InChI=1S/C26H24ClF3N4O3/c1-16(18-6-8-19(9-7-18)26(28,29)30)31-25-32-22-13-14-33(15-21(22)24(36)34(25)37-2)23(35)12-5-17-3-10-20(27)11-4-17/h3-12,16H,13-15H2,1-2H3,(H,31,32)/b12-5+/t16-/m0/s1

>  <InChI Key>
AWAUQRUBWDSGPH-SRXKAHCNSA-N

