
 SCHEMBL435939

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    2.1150    2.2627    1.9072 H   0  0  0  0  0
    3.4720   -0.7644   -0.1231 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL435939

>  <PubChem CID>
66685787

>  <Formula>
C26H23F3N4O3S

>  <Molecular Weight>
528.550000

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

>  <XlogP>
4.5

>  <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=CC5=CC=CC=C5S4)C(=O)N2OC

>  <Isomeric SMILES>
CC(C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC5=CC=CC=C5S4)C(=O)N2OC

>  <InChI Std. ID>
InChI=1S/C26H23F3N4O3S/c1-15(16-7-9-18(10-8-16)26(27,28)29)30-25-31-20-11-12-32(14-19(20)23(34)33(25)36-2)24(35)22-13-17-5-3-4-6-21(17)37-22/h3-10,13,15H,11-12,14H2,1-2H3,(H,30,31)

>  <InChI Key>
JRSONWBMLZYLFR-UHFFFAOYSA-N

