
 MLS001236176

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    1.7577    5.3998   -3.1509 C   0  0  0  0  0
    2.5971    5.7012   -2.3064 O   0  0  0  0  0
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    4.3152    8.0493   -8.1699 N   0  0  0  0  0
    5.2169    9.0461   -8.6612 C   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS001236176

>  <PubChem CID>
16614183

>  <Formula>
C18H18FN5O2S

>  <Molecular Weight>
387.433000

>  <IUPAC Name>
2-[1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(OC1)CNC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CC(OC1)CNC(=O)CSC2=NC=NC3=C2C=NN3C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C18H18FN5O2S/c19-12-3-5-13(6-4-12)24-17-15(9-23-24)18(22-11-21-17)27-10-16(25)20-8-14-2-1-7-26-14/h3-6,9,11,14H,1-2,7-8,10H2,(H,20,25)

>  <InChI Key>
ABDLIIONBBQBGV-UHFFFAOYSA-N

