
 NCGC00016051-01

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.1346    0.5446   -1.0518 C   0  0  0  0  0
    0.6283    1.1666    0.1111 C   0  0  0  0  0
    0.3546    0.6126    1.3726 C   0  0  0  0  0
   -0.4058   -0.5458    1.4597 C   0  0  0  0  0
   -0.8976   -1.1544    0.3133 C   0  0  0  0  0
   -0.6297   -0.6131   -0.9385 C   0  0  0  0  0
   -1.1374   -1.2585   -2.0308 O   0  0  0  0  0
   -1.6452   -2.2937    0.4347 O   0  0  0  0  0
   -0.6635   -1.0845    2.6861 O   0  0  0  0  0
    1.4492    2.3900    0.0043 C   0  0  0  0  0
    2.7993    2.3023   -0.1205 C   0  0  0  0  0
    3.6149    3.5100   -0.2495 C   0  0  0  0  0
    4.4014    3.8245   -1.3000 C   0  0  0  0  0
    4.5058    2.9951   -2.4548 C   0  0  0  0  0
    4.5909    2.3369   -3.4064 N   0  0  0  0  0
    5.1435    5.0390   -1.2725 C   0  0  0  0  0
    5.7464    6.0298   -1.2233 N   0  0  0  0  0
    3.5199    1.1212   -0.1517 N   0  0  0  0  0
    0.7721    3.6222    0.0075 C   0  0  0  0  0
    0.2177    4.6309    0.0101 N   0  0  0  0  0
    0.3550    0.9679   -2.0285 H   0  0  0  0  0
    0.7256    1.0733    2.2848 H   0  0  0  0  0
   -0.8746   -0.7705   -2.8316 H   0  0  0  0  0
   -1.8825   -2.5277   -0.4867 H   0  0  0  0  0
   -1.2196   -1.8694    2.5016 H   0  0  0  0  0
    3.5486    4.2011    0.5935 H   0  0  0  0  0
    3.0072    0.2954    0.1573 H   0  0  0  0  0
    4.4399    1.1669    0.2827 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  9 25  1  0  0  0
 10 19  1  0  0  0
 10 11  2  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  3  0  0  0
 16 17  3  0  0  0
 18 27  1  0  0  0
 18 28  1  0  0  0
 19 20  3  0  0  0
M  END

>  <Chemical Name>
NCGC00016051-01

>  <PubChem CID>
6604029

>  <Formula>
C13H8N4O3

>  <Molecular Weight>
268.232000

>  <IUPAC Name>
(3Z)-3-amino-4-(3,4,5-trihydroxyphenyl)buta-1,3-diene-1,1,4-tricarbonitrile

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=C(C=C(C(=C1O)O)O)C(=C(C=C(C#N)C#N)N)C#N

>  <Isomeric SMILES>
C1=C(C=C(C(=C1O)O)O)/C(=C(\C=C(C#N)C#N)/N)/C#N

>  <InChI Std. ID>
InChI=1S/C13H8N4O3/c14-4-7(5-15)1-10(17)9(6-16)8-2-11(18)13(20)12(19)3-8/h1-3,18-20H,17H2/b10-9+

>  <InChI Key>
AURCEVGZZLSFSU-MDZDMXLPSA-N

