
 MLS000094900

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   10.5500    0.7407   -0.6649 C   0  0  0  0  0
    9.4948    1.6671   -0.0841 C   0  0  0  0  0
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    9.9493    2.9462   -0.3371 N   0  0  0  0  0
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   11.7423    0.4224    1.5330 C   0  0  0  0  0
   11.1268    0.5559    2.5846 O   0  0  0  0  0
   13.0222    0.8770    1.3390 N   0  0  0  0  0
   13.7635    1.5595    2.3736 C   0  0  0  0  0
   15.1282    0.9426    2.5464 C   0  0  0  0  0
   16.2414    1.4518    1.8598 C   0  0  0  0  0
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   16.5521   -0.7529    3.5510 C   0  0  0  0  0
   15.2935   -0.1734    3.3842 C   0  0  0  0  0
   18.8527   -0.7779    3.0349 F   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000094900

>  <PubChem CID>
3245101

>  <Formula>
C25H26FN5O3S

>  <Molecular Weight>
495.573000

>  <IUPAC Name>
2-[5-[2-(butan-2-ylamino)-2-oxoethyl]sulfanyl-3-oxo-2H-imidazo[1,2-c]quinazolin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)NC(=O)CSC1=NC2=CC=CC=C2C3=NC(C(=O)N31)CC(=O)NCC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CCC(C)NC(=O)CSC1=NC2=CC=CC=C2C3=NC(C(=O)N31)CC(=O)NCC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C25H26FN5O3S/c1-3-15(2)28-22(33)14-35-25-30-19-7-5-4-6-18(19)23-29-20(24(34)31(23)25)12-21(32)27-13-16-8-10-17(26)11-9-16/h4-11,15,20H,3,12-14H2,1-2H3,(H,27,32)(H,28,33)

>  <InChI Key>
BFCBHWDZHDMAAB-UHFFFAOYSA-N

