
 CHEMBL2392154

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.0313    2.9507   -0.8478 C   0  0  0  0  0
    2.3937    2.6550   -0.9263 C   0  0  0  0  0
    2.9370    1.5886   -0.1932 C   0  0  0  0  0
    2.1131    0.8282    0.6444 C   0  0  0  0  0
    0.7452    1.1341    0.7188 C   0  0  0  0  0
    0.2003    2.1892   -0.0269 C   0  0  0  0  0
   -0.1272    0.3396    1.5931 N   0  0  0  0  0
   -1.3206    0.6625    1.6665 O   0  0  0  0  0
    0.3836   -0.6142    2.1971 O   0  0  0  0  0
    4.4016    1.3353   -0.3011 C   0  0  0  0  0
    5.1357    2.2974   -0.4872 O   0  0  0  0  0
    4.7837    0.0090   -0.2247 N   0  0  0  0  0
    6.1040   -0.5026   -0.2768 C   0  0  0  0  0
    7.2460    0.3044   -0.2471 C   0  0  0  0  0
    8.5246   -0.2613   -0.3094 C   0  0  0  0  0
    8.6767   -1.6422   -0.3990 C   0  0  0  0  0
    7.5427   -2.4555   -0.4187 C   0  0  0  0  0
    6.2653   -1.8972   -0.3546 C   0  0  0  0  0
    5.1265   -2.6718   -0.3777 O   0  0  0  0  0
    5.2638   -4.0475   -0.4618 C   0  0  0  0  0
    6.4337   -4.6959   -0.5261 C   0  0  0  0  0
    7.6783   -3.9167   -0.5143 C   0  0  0  0  0
    8.7667   -4.4701   -0.5855 O   0  0  0  0  0
    4.0338   -4.8728   -0.4951 C   0  0  0  0  0
    3.9713   -6.0896   -0.4912 O   0  0  0  0  0
    2.9233   -4.1150   -0.5466 O   0  0  0  0  0
    0.6225    3.7796   -1.4227 H   0  0  0  0  0
    3.0380    3.2625   -1.5618 H   0  0  0  0  0
    2.5335    0.0328    1.2550 H   0  0  0  0  0
   -0.8590    2.4348    0.0272 H   0  0  0  0  0
    4.0583   -0.7005   -0.2281 H   0  0  0  0  0
    7.1786    1.3858   -0.1685 H   0  0  0  0  0
    9.4009    0.3834   -0.2884 H   0  0  0  0  0
    9.6721   -2.0786   -0.4523 H   0  0  0  0  0
    6.5263   -5.7734   -0.5954 H   0  0  0  0  0
    2.1938   -4.7704   -0.5717 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 35  1  0  0  0
 22 23  2  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 36  1  0  0  0
M  CHG  2   7   1   9  -1
M  END

>  <Chemical Name>
CHEMBL2392154

>  <PubChem CID>
71735033

>  <Formula>
C17H10N2O7

>  <Molecular Weight>
354.274000

>  <IUPAC Name>
8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=CC=CC3=C2OC(=CC3=O)C(=O)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=CC=CC3=C2OC(=CC3=O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H10N2O7/c20-13-8-14(17(22)23)26-15-11(13)5-2-6-12(15)18-16(21)9-3-1-4-10(7-9)19(24)25/h1-8H,(H,18,21)(H,22,23)

>  <InChI Key>
CJNNDPLFFZCEMI-UHFFFAOYSA-N

