
 SMR000105815

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.1466   -0.1563    0.2760 C   0  0  0  0  0
    2.4797    0.0201   -0.2852 N   0  0  0  0  0
    3.1978    1.2362    0.0740 C   0  0  0  0  0
    4.3896    1.4144   -0.8536 C   0  0  0  0  0
    5.3430    0.2401   -0.6860 C   0  0  0  0  0
    4.6189   -1.0801   -0.6392 C   0  0  0  0  0
    3.2399   -1.1475   -0.3980 C   0  0  0  0  0
    2.6176   -2.3408   -0.3180 N   0  0  0  0  0
    3.3478   -3.4663   -0.4668 C   0  0  0  0  0
    4.7149   -3.5055   -0.6982 C   0  0  0  0  0
    5.3535   -2.2695   -0.7779 C   0  0  0  0  0
    5.3899   -4.8000   -0.8376 C   0  0  0  0  0
    4.6431   -5.9097   -0.7347 C   0  0  0  0  0
    3.1961   -5.8870   -0.4892 C   0  0  0  0  0
    2.5722   -6.9379   -0.4021 O   0  0  0  0  0
    2.5992   -4.6531   -0.3632 O   0  0  0  0  0
    6.8631   -4.8575   -1.0868 C   0  0  0  0  0
    7.5692   -4.2727   -0.0862 F   0  0  0  0  0
    7.3238   -6.1311   -1.1904 F   0  0  0  0  0
    7.2087   -4.2274   -2.2377 F   0  0  0  0  0
    0.6030    0.7952    0.2731 H   0  0  0  0  0
    1.1961   -0.5095    1.3123 H   0  0  0  0  0
    0.5484   -0.8570   -0.3175 H   0  0  0  0  0
    2.5358    2.1033   -0.0352 H   0  0  0  0  0
    3.5168    1.1994    1.1235 H   0  0  0  0  0
    4.9098    2.3543   -0.6389 H   0  0  0  0  0
    4.0433    1.4642   -1.8943 H   0  0  0  0  0
    5.9026    0.3558    0.2507 H   0  0  0  0  0
    6.0667    0.2457   -1.5095 H   0  0  0  0  0
    6.4254   -2.1941   -0.9488 H   0  0  0  0  0
    5.0703   -6.9040   -0.8271 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 20  1  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
M  END

>  <Chemical Name>
SMR000105815

>  <PubChem CID>
535721

>  <Formula>
C13H11F3N2O2

>  <Molecular Weight>
284.238000

>  <IUPAC Name>
9-methyl-4-(trifluoromethyl)-7,8-dihydro-6H-pyrano[2,3-b][1,8]naphthyridin-2-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1CCCC2=C1N=C3C(=C2)C(=CC(=O)O3)C(F)(F)F

>  <Isomeric SMILES>
CN1CCCC2=C1N=C3C(=C2)C(=CC(=O)O3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C13H11F3N2O2/c1-18-4-2-3-7-5-8-9(13(14,15)16)6-10(19)20-12(8)17-11(7)18/h5-6H,2-4H2,1H3

>  <InChI Key>
DFTKAPQWXBEJOB-UHFFFAOYSA-N

