
 AC1LENQQ

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.4794   -2.8162   -0.1379 C   0  0  0  0  0
   -0.1323   -2.3225    0.3566 C   0  0  0  0  0
    0.0844   -0.9181    0.0968 N   0  0  0  0  0
    1.3123   -0.3276    0.1693 C   0  0  0  0  0
    2.3985   -0.8301    0.3817 O   0  0  0  0  0
    0.9963    1.1181   -0.0245 C   0  0  0  0  0
    1.9521    2.0559   -0.0473 C   0  0  0  0  0
    1.7625    3.5066   -0.2104 C   0  0  0  0  0
    0.7264    4.0572   -0.9790 C   0  0  0  0  0
    0.5985    5.4423   -1.1289 C   0  0  0  0  0
    1.5259    6.2904   -0.5155 C   0  0  0  0  0
    2.5791    5.7608    0.2385 C   0  0  0  0  0
    2.6943    4.3737    0.3822 C   0  0  0  0  0
    1.3965    7.7445   -0.6677 N   0  0  0  0  0
    2.2429    8.4598   -0.1122 O   0  0  0  0  0
    0.4504    8.1731   -1.3440 O   0  0  0  0  0
   -0.3655    1.2765   -0.1381 N   0  0  0  0  0
   -0.8288    0.0701   -0.0442 C   0  0  0  0  0
   -2.5180   -0.2695   -0.1445 S   0  0  0  0  0
   -2.5975   -1.9731    0.4487 C   0  0  0  0  0
   -1.5165   -2.7943   -1.2344 H   0  0  0  0  0
   -1.6122   -3.8615    0.1638 H   0  0  0  0  0
    0.6796   -2.8949   -0.1065 H   0  0  0  0  0
   -0.0455   -2.4679    1.4404 H   0  0  0  0  0
    2.9853    1.7383    0.0865 H   0  0  0  0  0
   -0.0001    3.4147   -1.4732 H   0  0  0  0  0
   -0.2243    5.8341   -1.7233 H   0  0  0  0  0
    3.3127    6.4056    0.7179 H   0  0  0  0  0
    3.5182    3.9765    0.9733 H   0  0  0  0  0
   -2.5513   -1.9727    1.5431 H   0  0  0  0  0
   -3.5684   -2.3892    0.1615 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 27  1  0  0  0
 11 12  1  0  0  0
 11 14  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>
AC1LENQQ

>  <PubChem CID>
738959

>  <Formula>
C13H11N3O3S

>  <Molecular Weight>
289.309000

>  <IUPAC Name>
(2Z)-2-[(4-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=C(C=C3)[N+](=O)[O-])N=C2SC1

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

>  <InChI Std. ID>
InChI=1S/C13H11N3O3S/c17-12-11(14-13-15(12)6-1-7-20-13)8-9-2-4-10(5-3-9)16(18)19/h2-5,8H,1,6-7H2/b11-8-

>  <InChI Key>
UDQJTBXMJOPUMK-FLIBITNWSA-N

