
 CHEMBL3658252

 45 48  0  0  0  0  0  0  0  0999 V2000
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   -5.0613    1.3873   -0.9552 C   0  0  0  0  0
   -5.8908    0.7714   -0.0282 C   0  0  0  0  0
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  -12.2724   -3.3993   -2.0933 C   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3658252

>  <PubChem CID>
46896368

>  <Formula>
C19H15FN8OS

>  <Molecular Weight>
422.442000

>  <IUPAC Name>
6-[(2,4-diaminopteridin-6-yl)methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC(=CC=C1NC(=O)C2=CN=C(C=C2)SCC3=CN=C4C(=N3)C(=NC(=N4)N)N)F

>  <Isomeric SMILES>
C1=CC(=CC=C1NC(=O)C2=CN=C(C=C2)SCC3=CN=C4C(=N3)C(=NC(=N4)N)N)F

>  <InChI Std. ID>
InChI=1S/C19H15FN8OS/c20-11-2-4-12(5-3-11)26-18(29)10-1-6-14(23-7-10)30-9-13-8-24-17-15(25-13)16(21)27-19(22)28-17/h1-8H,9H2,(H,26,29)(H4,21,22,24,27,28)

>  <InChI Key>
AGMZOOCJFASGNU-UHFFFAOYSA-N

