
 CHEMBL3939809

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.5313   -2.5370    2.7742 C   0  0  0  0  0
    4.5209   -1.5425    2.1525 C   0  0  0  0  0
    3.7906   -0.6339    1.1496 C   0  0  0  0  0
    4.5041    0.7269    1.2207 C   0  0  0  0  0
    5.2088    0.6810    2.5634 C   0  0  0  0  0
    5.8334    1.6010    3.0712 O   0  0  0  0  0
    5.0293   -0.5833    3.1251 N   0  0  0  0  0
    5.7399   -0.9789    4.3248 C   0  0  0  0  0
    5.4458    1.0510    0.0873 C   0  0  0  0  0
    5.8328    2.3750   -0.1247 C   0  0  0  0  0
    6.6973    2.6894   -1.1660 C   0  0  0  0  0
    7.1619    1.6683   -1.9862 C   0  0  0  0  0
    6.7326    0.3736   -1.7224 C   0  0  0  0  0
    5.8867    0.0430   -0.7137 N   0  0  0  0  0
    8.0415    1.9472   -3.0761 C   0  0  0  0  0
    8.7726    2.1925   -3.9975 C   0  0  0  0  0
    9.6339    2.4961   -5.0981 C   0  0  0  0  0
    9.8276    3.8220   -5.4863 C   0  0  0  0  0
   10.6640    4.1020   -6.5611 C   0  0  0  0  0
   11.3101    3.0844   -7.2553 C   0  0  0  0  0
   11.1178    1.7591   -6.8680 C   0  0  0  0  0
   10.2795    1.4649   -5.7891 C   0  0  0  0  0
   10.8503    5.3746   -6.9359 F   0  0  0  0  0
    5.3545    3.3618    0.6451 F   0  0  0  0  0
    5.6666   -2.3211    1.4873 C   0  0  0  0  0
    2.7359   -2.0175    3.3209 H   0  0  0  0  0
    4.0268   -3.2078    3.4845 H   0  0  0  0  0
    3.0624   -3.1580    2.0028 H   0  0  0  0  0
    2.7538   -0.4796    1.4814 H   0  0  0  0  0
    3.7282   -1.0614    0.1433 H   0  0  0  0  0
    3.7322    1.5061    1.2656 H   0  0  0  0  0
    5.1340   -1.6843    4.8976 H   0  0  0  0  0
    5.9483   -0.1035    4.9465 H   0  0  0  0  0
    6.6901   -1.4406    4.0433 H   0  0  0  0  0
    6.9892    3.7224   -1.3237 H   0  0  0  0  0
    7.0615   -0.4637   -2.3331 H   0  0  0  0  0
    9.3382    4.6397   -4.9668 H   0  0  0  0  0
   11.9572    3.3314   -8.0910 H   0  0  0  0  0
   11.6183    0.9566   -7.4041 H   0  0  0  0  0
   10.1338    0.4283   -5.4925 H   0  0  0  0  0
    6.4716   -1.6631    1.1478 H   0  0  0  0  0
    5.3069   -2.8990    0.6291 H   0  0  0  0  0
    6.1217   -3.0263    2.1927 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  7  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 31  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 15 16  3  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 23  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 40  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3939809

>  <PubChem CID>
70925661

>  <Formula>
C20H18F2N2O

>  <Molecular Weight>
340.374000

>  <IUPAC Name>
3-[3-fluoro-5-[2-(3-fluorophenyl)ethynyl]pyridin-2-yl]-1,5,5-trimethylpyrrolidin-2-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(CC(C(=O)N1C)C2=C(C=C(C=N2)C#CC3=CC(=CC=C3)F)F)C

>  <Isomeric SMILES>
CC1(CC(C(=O)N1C)C2=C(C=C(C=N2)C#CC3=CC(=CC=C3)F)F)C

>  <InChI Std. ID>
InChI=1S/C20H18F2N2O/c1-20(2)11-16(19(25)24(20)3)18-17(22)10-14(12-23-18)8-7-13-5-4-6-15(21)9-13/h4-6,9-10,12,16H,11H2,1-3H3

>  <InChI Key>
AJFNPHWKEFNPOB-UHFFFAOYSA-N

