
 CHEMBL184641

 56 60  0  0  0  0  0  0  0  0999 V2000
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    5.4490    4.6640    2.9212 N   0  0  0  0  0
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    6.3201    7.1967    0.6368 N   0  0  0  0  0
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    4.8554    5.4802   -1.0806 N   0  0  0  0  0
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    8.3804   10.9057    1.3395 C   0  0  0  0  0
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    1.7638   -1.7417   -0.2505 H   0  0  0  0  0
    1.1656   -0.7094   -1.5248 H   0  0  0  0  0
    2.4133   -0.8302    1.7972 H   0  0  0  0  0
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    5.4968    6.1673   -1.4706 H   0  0  0  0  0
    7.9627    9.0978    4.0486 H   0  0  0  0  0
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  3 26  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL184641

>  <PubChem CID>
44394810

>  <Formula>
C21H23F2N9O

>  <Molecular Weight>
455.474000

>  <IUPAC Name>
5-N-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]propyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1CN(CCN1CCCNC2=NC3=NC(=NN3C(=N2)N)C4=CC=CO4)C5=C(C=C(C=C5)F)F

>  <Isomeric SMILES>
C1CN(CCN1CCCNC2=NC3=NC(=NN3C(=N2)N)C4=CC=CO4)C5=C(C=C(C=C5)F)F

>  <InChI Std. ID>
InChI=1S/C21H23F2N9O/c22-14-4-5-16(15(23)13-14)31-10-8-30(9-11-31)7-2-6-25-20-27-19(24)32-21(28-20)26-18(29-32)17-3-1-12-33-17/h1,3-5,12-13H,2,6-11H2,(H3,24,25,26,27,28,29)

>  <InChI Key>
AMLWSNGMGDVMSA-UHFFFAOYSA-N

