
 AC1NZV0E

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.7630   -2.2065   -0.3074 C   0  0  0  0  0
   -0.3345   -2.0911    0.1908 C   0  0  0  0  0
    0.2058   -0.7592    0.0475 N   0  0  0  0  0
    1.5394   -0.4835    0.1264 C   0  0  0  0  0
    2.4792   -1.2447    0.2549 O   0  0  0  0  0
    1.5730    1.0070    0.0714 C   0  0  0  0  0
    2.7234    1.6925    0.0882 C   0  0  0  0  0
    2.8780    3.1561    0.0554 C   0  0  0  0  0
    1.9943    4.0008   -0.6301 C   0  0  0  0  0
    2.2154    5.3859   -0.6448 C   0  0  0  0  0
    3.3234    5.9416    0.0067 C   0  0  0  0  0
    4.2150    5.1028    0.6718 C   0  0  0  0  0
    3.9953    3.7222    0.6905 C   0  0  0  0  0
    1.2809    6.2647   -1.3590 N   0  0  0  0  0
    1.4710    7.4878   -1.2848 O   0  0  0  0  0
    0.3623    5.7374   -2.0018 O   0  0  0  0  0
    0.2868    1.4917    0.0279 N   0  0  0  0  0
   -0.4489    0.4248    0.0297 C   0  0  0  0  0
   -2.1716    0.5021   -0.0364 S   0  0  0  0  0
   -2.6473   -1.1871    0.3881 C   0  0  0  0  0
   -1.8017   -2.0700   -1.3955 H   0  0  0  0  0
   -2.1357   -3.2162   -0.1000 H   0  0  0  0  0
    0.3159   -2.7938   -0.3425 H   0  0  0  0  0
   -0.2777   -2.3503    1.2551 H   0  0  0  0  0
    3.6545    1.1310    0.1514 H   0  0  0  0  0
    1.1355    3.5824   -1.1514 H   0  0  0  0  0
    3.5060    7.0141    0.0005 H   0  0  0  0  0
    5.0827    5.5209    1.1772 H   0  0  0  0  0
    4.7070    3.0891    1.2188 H   0  0  0  0  0
   -2.5982   -1.3082    1.4757 H   0  0  0  0  0
   -3.6901   -1.3329    0.0891 H   0  0  0  0  0
  1 20  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3 18  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 17  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 29  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 30  1  0  0  0
 20 31  1  0  0  0
M  CHG  2  14   1  16  -1
M  END

>  <Chemical Name>
AC1NZV0E

>  <PubChem CID>
5917569

>  <Formula>
C13H11N3O3S

>  <Molecular Weight>
289.309000

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

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN2C(=O)C(=CC3=CC(=CC=C3)[N+](=O)[O-])N=C2SC1

>  <Isomeric SMILES>
C1CN2C(=O)/C(=C/C3=CC(=CC=C3)[N+](=O)[O-])/N=C2SC1

>  <InChI Std. ID>
InChI=1S/C13H11N3O3S/c17-12-11(14-13-15(12)5-2-6-20-13)8-9-3-1-4-10(7-9)16(18)19/h1,3-4,7-8H,2,5-6H2/b11-8-

>  <InChI Key>
JZGOUOWBFXUHJO-FLIBITNWSA-N

