
 SCHEMBL451382

 67 69  0  0  0  0  0  0  0  0999 V2000
    1.3360    0.6890    0.2258 C   0  0  0  0  0
    2.3893    1.1961    1.2151 C   0  0  0  0  0
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    5.8433   -1.2344    0.9995 N   0  0  0  0  0
    6.5737   -1.6063    2.2187 C   0  0  0  0  0
    6.1685   -2.0900   -0.1500 C   0  0  0  0  0
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    0.4160    1.3078    0.2980 H   0  0  0  0  0
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    3.5242   -0.6171    1.3104 H   0  0  0  0  0
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    7.2531   -2.0882   -0.3812 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL451382

>  <PubChem CID>
66689920

>  <Formula>
C26H28Cl2F3N5O3

>  <Molecular Weight>
586.437000

>  <IUPAC Name>
6-[2-(4-chlorophenoxy)acetyl]-3-(dimethylamino)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)COC4=CC=C(C=C4)Cl)C(=O)N2N(C)C.Cl

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)COC4=CC=C(C=C4)Cl)C(=O)N2N(C)C.Cl

>  <InChI Std. ID>
InChI=1S/C26H27ClF3N5O3.ClH/c1-16(17-4-6-18(7-5-17)26(28,29)30)31-25-32-22-12-13-34(14-21(22)24(37)35(25)33(2)3)23(36)15-38-20-10-8-19(27)9-11-20;/h4-11,16H,12-15H2,1-3H3,(H,31,32);1H/t16-;/m0./s1

>  <InChI Key>
DGBXASPVHIPQHM-NTISSMGPSA-N

