
 CHEMBL3804846

 42 45  0  0  0  0  0  0  0  0999 V2000
   -1.6243    0.0734   -0.0043 C   0  0  0  0  0
   -0.9541    1.2819   -0.1943 C   0  0  0  0  0
    0.4293    1.2916   -0.3873 C   0  0  0  0  0
    1.1428    0.0909   -0.3897 C   0  0  0  0  0
    0.4691   -1.1186   -0.2015 C   0  0  0  0  0
   -0.9138   -1.1267   -0.0087 C   0  0  0  0  0
    2.5616    0.0970   -0.5657 C   0  0  0  0  0
    3.7590    0.0869   -0.6803 C   0  0  0  0  0
    5.1839    0.0594   -0.7659 C   0  0  0  0  0
    5.9244    1.2411   -0.8033 C   0  0  0  0  0
    7.3266    1.1954   -0.8372 C   0  0  0  0  0
    7.9131   -0.0712   -0.8296 C   0  0  0  0  0
    7.2247   -1.2342   -0.8089 N   0  0  0  0  0
    5.8749   -1.1422   -0.7773 C   0  0  0  0  0
    8.1973    2.4231   -0.8329 C   0  0  0  0  0
    9.2011    2.6202   -1.9834 C   0  0  0  0  0
    9.2850    4.0543   -2.1289 O   0  0  0  0  0
    8.2540    4.6263   -1.4461 C   0  0  0  0  0
    8.0502    5.8241   -1.3667 O   0  0  0  0  0
    7.4926    3.6680   -0.8390 N   0  0  0  0  0
    8.8713    2.0107   -3.3265 C   0  0  0  0  0
    9.6987    1.0061   -3.8468 C   0  0  0  0  0
    9.4386    0.4034   -5.0759 C   0  0  0  0  0
    8.3248    0.7990   -5.8118 C   0  0  0  0  0
    7.4917    1.7911   -5.3064 C   0  0  0  0  0
    7.7531    2.3994   -4.0798 C   0  0  0  0  0
    6.4166    2.1677   -6.0102 F   0  0  0  0  0
   10.7640    0.5940   -3.1445 F   0  0  0  0  0
   -2.7007    0.0667    0.1480 H   0  0  0  0  0
   -1.5088    2.2169   -0.1900 H   0  0  0  0  0
    0.9425    2.2391   -0.5313 H   0  0  0  0  0
    1.0150   -2.0588   -0.1993 H   0  0  0  0  0
   -1.4358   -2.0685    0.1400 H   0  0  0  0  0
    5.3967    2.1919   -0.8006 H   0  0  0  0  0
    8.9938   -0.1995   -0.8375 H   0  0  0  0  0
    5.3523   -2.0947   -0.7505 H   0  0  0  0  0
    8.7518    2.4282    0.1167 H   0  0  0  0  0
   10.1901    2.2793   -1.6542 H   0  0  0  0  0
    6.8693    3.9779   -0.1052 H   0  0  0  0  0
   10.1028   -0.3710   -5.4472 H   0  0  0  0  0
    8.0994    0.3422   -6.7702 H   0  0  0  0  0
    7.0740    3.1725   -3.7314 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 14 36  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3804846

>  <PubChem CID>
57330204

>  <Formula>
C22H14F2N2O2

>  <Molecular Weight>
376.363000

>  <IUPAC Name>
(4R,5R)-5-(2,5-difluorophenyl)-4-[5-(2-phenylethynyl)pyridin-3-yl]-1,3-oxazolidin-2-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C#CC2=CC(=CN=C2)C3C(OC(=O)N3)C4=C(C=CC(=C4)F)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)C#CC2=CC(=CN=C2)[C@@H]3[C@H](OC(=O)N3)C4=C(C=CC(=C4)F)F

>  <InChI Std. ID>
InChI=1S/C22H14F2N2O2/c23-17-8-9-19(24)18(11-17)21-20(26-22(27)28-21)16-10-15(12-25-13-16)7-6-14-4-2-1-3-5-14/h1-5,8-13,20-21H,(H,26,27)/t20-,21-/m1/s1

>  <InChI Key>
HIRXVQATYCZQHB-NHCUHLMSSA-N

