
 MLS000766664

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.4523    0.2058    1.7878 C   0  0  0  0  0
    4.0110    0.8704    0.6096 O   0  0  0  0  0
    4.9041    1.7190    0.0093 C   0  0  0  0  0
    4.3605    2.7411   -0.7872 C   0  0  0  0  0
    5.2009    3.6440   -1.4569 C   0  0  0  0  0
    6.5878    3.5304   -1.3414 C   0  0  0  0  0
    7.1242    2.4896   -0.5704 C   0  0  0  0  0
    6.2917    1.5852    0.1056 C   0  0  0  0  0
    8.5831    2.3334   -0.4908 N   0  0  0  0  0
    9.0255    1.4022    0.1949 O   0  0  0  0  0
    9.2791    3.1444   -1.1170 O   0  0  0  0  0
    4.6770    4.7105   -2.3356 C   0  0  0  0  0
    3.4434    4.6946   -2.7329 N   0  0  0  0  0
    3.0984    5.6971   -3.5815 N   0  0  0  0  0
    1.8796    5.7796   -4.2292 C   0  0  0  0  0
    1.5788    6.8044   -4.8385 O   0  0  0  0  0
    0.9283    4.6437   -4.1995 C   0  0  0  0  0
    1.3106    3.3016   -4.1373 C   0  0  0  0  0
    0.3296    2.3140   -4.1163 C   0  0  0  0  0
   -1.0014    2.6943   -4.1893 C   0  0  0  0  0
   -1.4070    3.9824   -4.2889 N   0  0  0  0  0
   -0.4307    4.9260   -4.2980 C   0  0  0  0  0
    0.8089    0.4951   -3.9936 Br  0  0  0  0  0
    2.9936    2.8281   -0.8708 O   0  0  0  0  0
    3.5801   -0.2653    2.2522 H   0  0  0  0  0
    4.8758    0.9133    2.5097 H   0  0  0  0  0
    5.1680   -0.5871    1.5470 H   0  0  0  0  0
    7.2404    4.2221   -1.8696 H   0  0  0  0  0
    6.7299    0.7722    0.6781 H   0  0  0  0  0
    5.3888    5.4902   -2.6672 H   0  0  0  0  0
    3.6978    6.5122   -3.6820 H   0  0  0  0  0
    2.3579    3.0179   -4.1185 H   0  0  0  0  0
   -1.8034    1.9620   -4.1770 H   0  0  0  0  0
   -0.7891    5.9499   -4.3877 H   0  0  0  0  0
    2.7610    3.5367   -1.5063 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 29  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 21 22  2  0  0  0
 22 34  1  0  0  0
 24 35  1  0  0  0
M  CHG  2   9   1  11  -1
M  END

>  <Chemical Name>
MLS000766664

>  <PubChem CID>
135549844

>  <Formula>
C14H11BrN4O5

>  <Molecular Weight>
395.169000

>  <IUPAC Name>
5-bromo-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridine-3-carboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C(=CC(=C1)[N+](=O)[O-])C=NNC(=O)C2=CC(=CN=C2)Br)O

>  <Isomeric SMILES>
COC1=C(C(=CC(=C1)[N+](=O)[O-])/C=N/NC(=O)C2=CC(=CN=C2)Br)O

>  <InChI Std. ID>
InChI=1S/C14H11BrN4O5/c1-24-12-4-11(19(22)23)3-8(13(12)20)6-17-18-14(21)9-2-10(15)7-16-5-9/h2-7,20H,1H3,(H,18,21)/b17-6+

>  <InChI Key>
DJSNSDAGFGXYJR-UBKPWBPPSA-N

