
 CHEMBL1223819

 19 20  0  0  0  0  0  0  0  0999 V2000
   -2.4432    0.6380   -0.0224 C   0  0  0  0  0
   -1.2856    1.4074    0.0077 C   0  0  0  0  0
   -0.0549    0.7553   -0.0215 C   0  0  0  0  0
   -0.0088   -0.6295   -0.0795 C   0  0  0  0  0
   -1.1234   -1.3888   -0.1092 N   0  0  0  0  0
   -2.3118   -0.7423   -0.0803 C   0  0  0  0  0
    1.1870   -1.3553   -0.1117 N   0  0  0  0  0
    2.3024   -0.6945   -0.0861 C   0  0  0  0  0
    2.3404    0.6848   -0.0283 N   0  0  0  0  0
    1.2210    1.4731    0.0062 C   0  0  0  0  0
    1.2814    2.6935    0.0568 O   0  0  0  0  0
    3.6664   -1.3885   -0.1172 C   0  0  0  0  0
    3.8611   -2.2130    0.9445 F   0  0  0  0  0
    3.8555   -2.1263   -1.2417 F   0  0  0  0  0
    4.6819   -0.4758   -0.0835 F   0  0  0  0  0
   -3.4244    1.0999   -0.0015 H   0  0  0  0  0
   -1.3395    2.4917    0.0531 H   0  0  0  0  0
   -3.1865   -1.3873   -0.1057 H   0  0  0  0  0
    3.2318    1.1700   -0.0098 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3 10  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  6 18  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 10 11  2  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1223819

>  <PubChem CID>
136127010

>  <Formula>
C8H4F3N3O

>  <Molecular Weight>
215.135000

>  <IUPAC Name>
2-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC2=C(N=C1)N=C(NC2=O)C(F)(F)F

>  <Isomeric SMILES>
C1=CC2=C(N=C1)N=C(NC2=O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C8H4F3N3O/c9-8(10,11)7-13-5-4(6(15)14-7)2-1-3-12-5/h1-3H,(H,12,13,14,15)

>  <InChI Key>
RNYZPQSAGWZVGM-UHFFFAOYSA-N

