
 CHEMBL2313512

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.7027   -0.2192    0.3493 C   0  0  0  0  0
    2.1026   -0.0223    0.6357 N   0  0  0  0  0
    2.9364    0.8993    0.0703 C   0  0  0  0  0
    4.1805    0.6951    0.6322 C   0  0  0  0  0
    3.9734   -0.3794    1.5300 C   0  0  0  0  0
    2.7102   -0.8134    1.5366 N   0  0  0  0  0
    5.3859    1.4327    0.2952 C   0  0  0  0  0
    5.3313    2.7602   -0.1436 C   0  0  0  0  0
    6.5047    3.4429   -0.4649 C   0  0  0  0  0
    7.7572    2.8353   -0.3664 C   0  0  0  0  0
    7.8109    1.5111    0.0891 C   0  0  0  0  0
    6.6392    0.8181    0.4133 C   0  0  0  0  0
    9.0174    3.5971   -0.7020 C   0  0  0  0  0
    9.7787    3.0044   -1.8014 N   0  0  0  0  0
   10.8322    2.1539   -1.4895 C   0  0  0  0  0
   11.1669    1.8701   -0.3363 O   0  0  0  0  0
   11.6359    1.6503   -2.6802 C   0  0  0  0  0
   10.9835    1.4973   -3.9226 O   0  0  0  0  0
   10.0719    2.4859   -4.1715 C   0  0  0  0  0
    9.7507    2.6663   -5.5200 C   0  0  0  0  0
    8.8143    3.6246   -5.8934 C   0  0  0  0  0
    8.1857    4.3863   -4.9140 C   0  0  0  0  0
    8.4909    4.1896   -3.5615 C   0  0  0  0  0
    9.4430    3.2389   -3.1674 C   0  0  0  0  0
    6.4112    4.7184   -0.8686 F   0  0  0  0  0
    0.3785    0.5079   -0.3992 H   0  0  0  0  0
    0.1382   -0.0799    1.2746 H   0  0  0  0  0
    0.5692   -1.2340   -0.0342 H   0  0  0  0  0
    2.5832    1.5913   -0.6809 H   0  0  0  0  0
    4.6905   -0.8627    2.1810 H   0  0  0  0  0
    4.3872    3.2888   -0.2292 H   0  0  0  0  0
    8.7676    1.0042    0.2022 H   0  0  0  0  0
    6.7254   -0.2136    0.7485 H   0  0  0  0  0
    9.6376    3.6204    0.2035 H   0  0  0  0  0
    8.8179    4.6521   -0.9175 H   0  0  0  0  0
   12.0281    0.6635   -2.4087 H   0  0  0  0  0
   12.4955    2.3187   -2.8122 H   0  0  0  0  0
   10.2380    2.0590   -6.2786 H   0  0  0  0  0
    8.5733    3.7728   -6.9430 H   0  0  0  0  0
    7.4506    5.1357   -5.1990 H   0  0  0  0  0
    7.9647    4.8109   -2.8449 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 24  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2313512

>  <PubChem CID>
71540490

>  <Formula>
C19H16FN3O2

>  <Molecular Weight>
337.354000

>  <IUPAC Name>
4-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,4-benzoxazin-3-one

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C=C(C=N1)C2=CC(=C(C=C2)CN3C(=O)COC4=CC=CC=C43)F

>  <Isomeric SMILES>
CN1C=C(C=N1)C2=CC(=C(C=C2)CN3C(=O)COC4=CC=CC=C43)F

>  <InChI Std. ID>
InChI=1S/C19H16FN3O2/c1-22-10-15(9-21-22)13-6-7-14(16(20)8-13)11-23-17-4-2-3-5-18(17)25-12-19(23)24/h2-10H,11-12H2,1H3

>  <InChI Key>
AQPGFFGNLJLJCE-UHFFFAOYSA-N

