
 CHEMBL1081087

 37 39  0  0  0  0  0  0  0  0999 V2000
   -0.1030    2.3176    0.5529 C   0  0  0  0  0
    1.2953    2.0500    0.9983 C   0  0  0  0  0
    1.6001    0.7518    0.9005 C   0  0  0  0  0
    0.4518   -0.0402    0.3748 C   0  0  0  0  0
   -0.5763    0.9834    0.1878 N   0  0  0  0  0
   -1.8257    0.7236   -0.3222 C   0  0  0  0  0
   -2.2483   -0.5590   -0.6972 C   0  0  0  0  0
   -3.4610   -0.8866   -1.2149 N   0  0  0  0  0
   -4.3432    0.1259   -1.3755 C   0  0  0  0  0
   -4.0485    1.4371   -1.0352 C   0  0  0  0  0
   -2.7850    1.7253   -0.5088 C   0  0  0  0  0
   -5.6831   -0.1997   -1.9519 C   0  0  0  0  0
   -6.5336    0.6742   -2.1037 O   0  0  0  0  0
   -5.9348   -1.6188   -2.3377 C   0  0  0  0  0
   -7.1054   -1.9686   -2.8944 C   0  0  0  0  0
   -7.4531   -3.3314   -3.3342 C   0  0  0  0  0
   -6.9693   -4.4964   -2.7256 C   0  0  0  0  0
   -7.3465   -5.7670   -3.1675 C   0  0  0  0  0
   -8.2351   -5.9005   -4.2315 C   0  0  0  0  0
   -8.7460   -4.7584   -4.8422 C   0  0  0  0  0
   -8.3595   -3.4951   -4.3900 C   0  0  0  0  0
   -8.8789   -2.4212   -5.0060 F   0  0  0  0  0
   -6.1306   -4.4280   -1.6802 F   0  0  0  0  0
   -0.6907    2.7419    1.3735 H   0  0  0  0  0
   -0.1044    2.9955   -0.3071 H   0  0  0  0  0
    1.9642    2.8200    1.3513 H   0  0  0  0  0
    2.5528    0.3157    1.1624 H   0  0  0  0  0
    0.7214   -0.5184   -0.5727 H   0  0  0  0  0
    0.1394   -0.7932    1.1058 H   0  0  0  0  0
   -1.5897   -1.4159   -0.5902 H   0  0  0  0  0
   -4.7796    2.2270   -1.1760 H   0  0  0  0  0
   -2.5713    2.7579   -0.2494 H   0  0  0  0  0
   -5.1409   -2.3350   -2.1631 H   0  0  0  0  0
   -7.8648   -1.2090   -3.0777 H   0  0  0  0  0
   -6.9442   -6.6442   -2.6689 H   0  0  0  0  0
   -8.5322   -6.8873   -4.5775 H   0  0  0  0  0
   -9.4458   -4.8372   -5.6690 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 32  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1081087

>  <PubChem CID>
46880670

>  <Formula>
C18H14F2N2O

>  <Molecular Weight>
312.320000

>  <IUPAC Name>
(E)-3-(2,6-difluorophenyl)-1-[5-(2,5-dihydropyrrol-1-yl)pyridin-2-yl]prop-2-en-1-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C=CCN1C2=CN=C(C=C2)C(=O)C=CC3=C(C=CC=C3F)F

>  <Isomeric SMILES>
C1C=CCN1C2=CN=C(C=C2)C(=O)/C=C/C3=C(C=CC=C3F)F

>  <InChI Std. ID>
InChI=1S/C18H14F2N2O/c19-15-4-3-5-16(20)14(15)7-9-18(23)17-8-6-13(12-21-17)22-10-1-2-11-22/h1-9,12H,10-11H2/b9-7+

>  <InChI Key>
BJPCBXUIPGTZBB-VQHVLOKHSA-N

