
 CHEMBL3220954

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.9297   -1.5500   -0.3751 C   0  0  0  0  0
   -0.4939   -1.7925    0.0514 C   0  0  0  0  0
    0.3181   -0.5985    0.0046 N   0  0  0  0  0
    1.6815   -0.6249    0.0499 C   0  0  0  0  0
    2.4317   -1.5805    0.0714 O   0  0  0  0  0
    2.0379    0.8220    0.1292 C   0  0  0  0  0
    3.3099    1.2392    0.1343 C   0  0  0  0  0
    3.7850    2.6324    0.1939 C   0  0  0  0  0
    5.0006    2.9643   -0.4195 C   0  0  0  0  0
    5.5021    4.2617   -0.3584 C   0  0  0  0  0
    4.8134    5.2571    0.3237 C   0  0  0  0  0
    3.6115    4.9449    0.9549 C   0  0  0  0  0
    3.1049    3.6404    0.8954 C   0  0  0  0  0
    6.6633    4.5620   -0.9571 F   0  0  0  0  0
    5.6987    2.0264   -1.0811 F   0  0  0  0  0
    0.8870    1.5742    0.1813 N   0  0  0  0  0
   -0.0626    0.6941    0.1207 C   0  0  0  0  0
   -1.7289    1.1445    0.1448 S   0  0  0  0  0
   -2.5445   -0.4370    0.4543 C   0  0  0  0  0
   -1.9757   -1.3036   -1.4433 H   0  0  0  0  0
   -2.5062   -2.4717   -0.2362 H   0  0  0  0  0
   -0.0297   -2.5580   -0.5809 H   0  0  0  0  0
   -0.4583   -2.1672    1.0817 H   0  0  0  0  0
    4.0991    0.4915    0.0569 H   0  0  0  0  0
    5.2179    6.2634    0.3619 H   0  0  0  0  0
    3.0640    5.7126    1.4969 H   0  0  0  0  0
    2.1690    3.4249    1.4077 H   0  0  0  0  0
   -2.4808   -0.6681    1.5233 H   0  0  0  0  0
   -3.6048   -0.3285    0.2051 H   0  0  0  0  0
  1 19  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3 17  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 16  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 27  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 28  1  0  0  0
 19 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3220954

>  <PubChem CID>
85468767

>  <Formula>
C13H10F2N2OS

>  <Molecular Weight>
280.293000

>  <IUPAC Name>
(2Z)-2-[(2,3-difluorophenyl)methylidene]-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-3-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN2C(=O)C(=CC3=C(C(=CC=C3)F)F)N=C2SC1

>  <Isomeric SMILES>
C1CN2C(=O)/C(=C/C3=C(C(=CC=C3)F)F)/N=C2SC1

>  <InChI Std. ID>
InChI=1S/C13H10F2N2OS/c14-9-4-1-3-8(11(9)15)7-10-12(18)17-5-2-6-19-13(17)16-10/h1,3-4,7H,2,5-6H2/b10-7-

>  <InChI Key>
VWUUFSORVXGKJO-YFHOEESVSA-N

