
 SCHEMBL436905

 54 57  0  0  0  0  0  0  0  0999 V2000
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    4.7522    3.4890    0.1472 N   0  0  0  0  0
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    7.4897    4.7921    2.4028 C   0  0  0  0  0
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    5.1831    0.4615   -1.7212 O   0  0  0  0  0
    5.9031    0.5239   -2.9519 C   0  0  0  0  0
    2.3400    4.7685   -1.9692 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL436905

>  <PubChem CID>
66685991

>  <Formula>
C22H20ClF3N4O3S

>  <Molecular Weight>
512.932000

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

>  <XlogP>
4.1

>  <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=CC=C(S4)Cl)C(=O)N2OC

>  <Isomeric SMILES>
CC(C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(S4)Cl)C(=O)N2OC

>  <InChI Std. ID>
InChI=1S/C22H20ClF3N4O3S/c1-12(13-3-5-14(6-4-13)22(24,25)26)27-21-28-16-9-10-29(11-15(16)19(31)30(21)33-2)20(32)17-7-8-18(23)34-17/h3-8,12H,9-11H2,1-2H3,(H,27,28)

>  <InChI Key>
NUWZTQHXTNFRCY-UHFFFAOYSA-N

