
 CHEMBL3697620

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.5738    3.9169   -2.0965 C   0  0  0  0  0
    2.3580    2.5341   -2.6950 C   0  0  0  0  0
    2.9764    1.4689   -1.8947 N   0  0  0  0  0
    2.2657    0.7591   -0.9236 C   0  0  0  0  0
    2.8290   -0.2583   -0.2402 C   0  0  0  0  0
    4.2227   -0.6308   -0.5816 C   0  0  0  0  0
    4.7484   -1.6582   -0.1657 O   0  0  0  0  0
    4.8921    0.2292   -1.3933 N   0  0  0  0  0
    4.3240    1.2201   -2.1362 C   0  0  0  0  0
    5.0031    1.8150   -2.9711 O   0  0  0  0  0
    2.1699   -1.0733    0.8363 C   0  0  0  0  0
    0.8468    1.1012   -0.6581 C   0  0  0  0  0
   -0.2113    0.4619   -1.3369 C   0  0  0  0  0
   -1.5363    0.8312   -1.0448 C   0  0  0  0  0
   -1.8172    1.8642   -0.1495 C   0  0  0  0  0
   -0.7691    2.4637    0.5493 C   0  0  0  0  0
    0.5525    2.0812    0.3032 C   0  0  0  0  0
   -3.0822    2.2880    0.1843 O   0  0  0  0  0
   -4.0464    2.4985   -0.8015 C   0  0  0  0  0
   -5.2544    3.0529   -0.3870 C   0  0  0  0  0
   -6.2727    3.1858   -1.3420 C   0  0  0  0  0
   -6.0495    2.7917   -2.6565 C   0  0  0  0  0
   -4.8059    2.2849   -2.9780 C   0  0  0  0  0
   -3.8074    2.1347   -2.0838 N   0  0  0  0  0
   -5.4731    3.4626    1.0358 C   0  0  0  0  0
   -4.4498    4.1971    1.5548 F   0  0  0  0  0
   -6.5851    4.2406    1.1970 F   0  0  0  0  0
    0.0355   -0.5832   -2.3922 C   0  0  0  0  0
    2.0851    4.0144   -1.1239 H   0  0  0  0  0
    2.1592    4.6827   -2.7598 H   0  0  0  0  0
    3.6381    4.1279   -1.9547 H   0  0  0  0  0
    2.8029    2.5175   -3.6975 H   0  0  0  0  0
    1.2918    2.3441   -2.8490 H   0  0  0  0  0
    5.8406   -0.0139   -1.6312 H   0  0  0  0  0
    1.4721   -1.7948    0.3999 H   0  0  0  0  0
    1.6268   -0.4375    1.5431 H   0  0  0  0  0
    2.8964   -1.6338    1.4334 H   0  0  0  0  0
   -2.3513    0.3135   -1.5444 H   0  0  0  0  0
   -0.9783    3.2370    1.2849 H   0  0  0  0  0
    1.3551    2.5671    0.8553 H   0  0  0  0  0
   -7.2399    3.5995   -1.0633 H   0  0  0  0  0
   -6.8240    2.8827   -3.4103 H   0  0  0  0  0
   -4.5727    1.9677   -3.9904 H   0  0  0  0  0
   -5.6085    2.5768    1.6637 H   0  0  0  0  0
    0.5563   -1.4464   -1.9687 H   0  0  0  0  0
    0.6261   -0.1631   -3.2124 H   0  0  0  0  0
   -0.9041   -0.9459   -2.8235 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 40  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 25  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 28 45  1  0  0  0
 28 46  1  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3697620

>  <PubChem CID>
117774669

>  <Formula>
C20H19F2N3O3

>  <Molecular Weight>
387.387000

>  <IUPAC Name>
6-[4-[3-(difluoromethyl)pyridin-2-yl]oxy-2-methylphenyl]-1-ethyl-5-methylpyrimidine-2,4-dione

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN1C(=C(C(=O)NC1=O)C)C2=C(C=C(C=C2)OC3=C(C=CC=N3)C(F)F)C

>  <Isomeric SMILES>
CCN1C(=C(C(=O)NC1=O)C)C2=C(C=C(C=C2)OC3=C(C=CC=N3)C(F)F)C

>  <InChI Std. ID>
InChI=1S/C20H19F2N3O3/c1-4-25-16(12(3)18(26)24-20(25)27)14-8-7-13(10-11(14)2)28-19-15(17(21)22)6-5-9-23-19/h5-10,17H,4H2,1-3H3,(H,24,26,27)

>  <InChI Key>
AQJVLUHOWZSSPW-UHFFFAOYSA-N

