
 CHEMBL3220955

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.8812   -1.5810   -0.4183 C   0  0  0  0  0
   -0.4921   -1.7720    0.1617 C   0  0  0  0  0
    0.3381   -0.5962    0.0384 N   0  0  0  0  0
    1.6911   -0.6208    0.2108 C   0  0  0  0  0
    2.4230   -1.5689    0.4195 O   0  0  0  0  0
    2.0605    0.8233    0.1401 C   0  0  0  0  0
    3.3329    1.2334    0.2124 C   0  0  0  0  0
    3.8252    2.6200    0.1423 C   0  0  0  0  0
    5.1114    2.8604   -0.3681 C   0  0  0  0  0
    5.6485    4.1424   -0.4303 C   0  0  0  0  0
    4.8944    5.2078    0.0353 C   0  0  0  0  0
    3.6238    5.0080    0.5621 C   0  0  0  0  0
    3.0923    3.7157    0.6217 C   0  0  0  0  0
    5.3996    6.4470   -0.0162 F   0  0  0  0  0
    5.8582    1.8385   -0.8160 F   0  0  0  0  0
    0.9206    1.5795   -0.0097 N   0  0  0  0  0
   -0.0322    0.7020   -0.0451 C   0  0  0  0  0
   -1.6871    1.1566   -0.2306 S   0  0  0  0  0
   -2.5501   -0.3690    0.2048 C   0  0  0  0  0
   -1.8295   -1.4730   -1.5091 H   0  0  0  0  0
   -2.4814   -2.4755   -0.2155 H   0  0  0  0  0
    0.0147   -2.6129   -0.3255 H   0  0  0  0  0
   -0.5532   -2.0139    1.2299 H   0  0  0  0  0
    4.1131    0.4780    0.3052 H   0  0  0  0  0
    6.6406    4.3037   -0.8339 H   0  0  0  0  0
    3.0523    5.8563    0.9266 H   0  0  0  0  0
    2.1008    3.5808    1.0485 H   0  0  0  0  0
   -2.5835   -0.4614    1.2959 H   0  0  0  0  0
   -3.5829   -0.2899   -0.1491 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 25  1  0  0  0
 11 12  1  0  0  0
 11 14  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>
CHEMBL3220955

>  <PubChem CID>
90667467

>  <Formula>
C13H10F2N2OS

>  <Molecular Weight>
280.293000

>  <IUPAC Name>
(2Z)-2-[(2,4-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=C(C=C3)F)F)N=C2SC1

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

>  <InChI Std. ID>
InChI=1S/C13H10F2N2OS/c14-9-3-2-8(10(15)7-9)6-11-12(18)17-4-1-5-19-13(17)16-11/h2-3,6-7H,1,4-5H2/b11-6-

>  <InChI Key>
GDDXOHJBSCMDQG-WDZFZDKYSA-N

