
 MLS000677316

 36 38  0  0  0  0  0  0  0  0999 V2000
   -2.5444    0.6510   -0.9930 C   0  0  0  0  0
   -2.2933    1.8567   -0.3333 C   0  0  0  0  0
   -0.9931    2.1881    0.0489 C   0  0  0  0  0
    0.0543    1.3107   -0.2271 C   0  0  0  0  0
   -0.1950    0.1046   -0.8820 C   0  0  0  0  0
   -1.4958   -0.2288   -1.2695 C   0  0  0  0  0
    0.9316   -0.8120   -1.1451 C   0  0  0  0  0
    0.7804   -1.8769   -1.7297 O   0  0  0  0  0
    2.2528   -0.3792   -0.6502 C   0  0  0  0  0
    2.3390    0.8114   -0.0416 C   0  0  0  0  0
    1.3083    1.6932    0.1739 O   0  0  0  0  0
    3.4576   -1.2337   -0.7599 C   0  0  0  0  0
    4.6066   -0.8571   -0.2975 N   0  0  0  0  0
    5.6282   -1.7467   -0.3696 N   0  0  0  0  0
    6.8921   -1.4851    0.1332 C   0  0  0  0  0
    7.8197   -2.2661   -0.0636 O   0  0  0  0  0
    7.1388   -0.2234    0.8986 C   0  0  0  0  0
    6.1714    0.3577    1.7274 C   0  0  0  0  0
    6.4357    1.5822    2.3529 C   0  0  0  0  0
    7.6842    2.2010    2.2159 C   0  0  0  0  0
    8.6702    1.5872    1.4427 C   0  0  0  0  0
    8.3977    0.3835    0.7849 C   0  0  0  0  0
    5.3775    2.2363    3.1322 N   0  0  0  0  0
    5.6651    3.2817    3.7330 O   0  0  0  0  0
    4.2530    1.7152    3.1307 O   0  0  0  0  0
   -3.5593    0.3963   -1.2890 H   0  0  0  0  0
   -3.1122    2.5386   -0.1157 H   0  0  0  0  0
   -0.7983    3.1254    0.5646 H   0  0  0  0  0
   -1.6953   -1.1684   -1.7796 H   0  0  0  0  0
    3.2530    1.2207    0.3719 H   0  0  0  0  0
    3.3034   -2.2243   -1.2241 H   0  0  0  0  0
    5.5178   -2.6182   -0.8826 H   0  0  0  0  0
    5.2147   -0.1351    1.8763 H   0  0  0  0  0
    7.9016    3.1505    2.7010 H   0  0  0  0  0
    9.6489    2.0516    1.3392 H   0  0  0  0  0
    9.1696   -0.0779    0.1702 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 29  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 34  1  0  0  0
 21 22  2  0  0  0
 21 35  1  0  0  0
 22 36  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
M  CHG  2  23   1  25  -1
M  END

>  <Chemical Name>
MLS000677316

>  <PubChem CID>
9617885

>  <Formula>
C17H11N3O5

>  <Molecular Weight>
337.291000

>  <IUPAC Name>
3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)C(=CO2)C=NNC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)C(=CO2)/C=N/NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C17H11N3O5/c21-16-12(10-25-15-7-2-1-6-14(15)16)9-18-19-17(22)11-4-3-5-13(8-11)20(23)24/h1-10H,(H,19,22)/b18-9+

>  <InChI Key>
CYNDOHUWRYPYCT-GIJQJNRQSA-N

