
 SCHEMBL17334388

 49 52  0  0  0  0  0  0  0  0999 V2000
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    2.5006    0.0206    0.0908 C   0  0  0  0  0
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    4.2231   -0.2386    2.4850 C   0  0  0  0  0
    5.0091   -0.2552    3.4278 O   0  0  0  0  0
    3.7484    1.0206    1.9696 C   0  0  0  0  0
    4.0067    2.3117    2.3809 C   0  0  0  0  0
    3.3052    3.1447    1.4779 C   0  0  0  0  0
    2.6588    2.4220    0.5470 N   0  0  0  0  0
    2.9338    1.1516    0.8869 N   0  0  0  0  0
    3.2820    4.6513    1.4699 C   0  0  0  0  0
    4.2146    5.2681    0.5224 N   0  0  0  0  0
    4.3078    6.6605    0.4565 C   0  0  0  0  0
    4.7378    7.2518   -0.7380 C   0  0  0  0  0
    4.9333    8.6340   -0.8366 C   0  0  0  0  0
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    3.2684   -3.8344    2.0188 C   0  0  0  0  0
    5.2316   -6.5521    3.4157 F   0  0  0  0  0
    0.8192   -0.6814   -1.0951 H   0  0  0  0  0
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    2.9953   -5.9727    2.2378 H   0  0  0  0  0
    2.2850   -3.7386    1.5703 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL17334388

>  <PubChem CID>
118575147

>  <Formula>
C21H21FN4O2

>  <Molecular Weight>
380.423000

>  <IUPAC Name>
(7S)-5-(4-fluorophenyl)-2-[(4-methoxyanilino)methyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(C(=O)C2=CC(=NN12)CNC3=CC=C(C=C3)OC)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C[C@H]1CN(C(=O)C2=CC(=NN12)CNC3=CC=C(C=C3)OC)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C21H21FN4O2/c1-14-13-25(18-7-3-15(22)4-8-18)21(27)20-11-17(24-26(14)20)12-23-16-5-9-19(28-2)10-6-16/h3-11,14,23H,12-13H2,1-2H3/t14-/m0/s1

>  <InChI Key>
BBHUQRSQISOABZ-AWEZNQCLSA-N

