
 CHEMBL604677

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.2380    2.1620    0.9815 C   0  0  0  0  0
    1.5125    1.9616    0.4422 C   0  0  0  0  0
    1.9257    0.7048   -0.0325 C   0  0  0  0  0
    1.0179   -0.3580    0.0997 C   0  0  0  0  0
   -0.2522   -0.1684    0.6645 C   0  0  0  0  0
   -0.6562    1.1028    1.0674 C   0  0  0  0  0
   -1.0654   -1.2799    0.7081 O   0  0  0  0  0
   -1.9443   -1.4397    1.7554 C   0  0  0  0  0
   -3.1494   -2.0793    1.4495 C   0  0  0  0  0
   -4.1032   -2.3020    2.4461 C   0  0  0  0  0
   -3.8394   -1.8818    3.7563 C   0  0  0  0  0
   -2.6197   -1.2708    4.0769 C   0  0  0  0  0
   -1.6648   -1.0710    3.0759 C   0  0  0  0  0
   -4.8483   -2.0844    4.8034 N   0  0  0  0  0
   -4.6226   -1.6005    5.9218 O   0  0  0  0  0
   -5.8686   -2.7215    4.5056 O   0  0  0  0  0
    3.2145    0.5271   -0.6238 N   0  0  0  0  0
    3.8030   -0.6904   -0.9108 C   0  0  0  0  0
    3.4290   -1.8378   -0.7425 O   0  0  0  0  0
    5.1169   -0.4067   -1.4869 C   0  0  0  0  0
    5.2625    0.9611   -1.5399 C   0  0  0  0  0
    4.0485    1.5601   -1.0050 C   0  0  0  0  0
    3.9156    2.7708   -0.9859 O   0  0  0  0  0
    6.4052    1.5700   -2.0252 C   0  0  0  0  0
    7.4408    0.7347   -2.4614 C   0  0  0  0  0
    7.2949   -0.6734   -2.4047 C   0  0  0  0  0
    6.1191   -1.2580   -1.9139 C   0  0  0  0  0
    8.7117    1.2914   -2.9801 C   0  0  0  0  0
    9.6630    0.6379   -3.3684 O   0  0  0  0  0
    8.7297    2.6342   -2.9835 O   0  0  0  0  0
   -0.0512    3.1516    1.3273 H   0  0  0  0  0
    2.1690    2.8271    0.4178 H   0  0  0  0  0
    1.2566   -1.3580   -0.2514 H   0  0  0  0  0
   -1.6551    1.2823    1.4538 H   0  0  0  0  0
   -3.3463   -2.4028    0.4296 H   0  0  0  0  0
   -5.0367   -2.7968    2.1860 H   0  0  0  0  0
   -2.3960   -0.9513    5.0928 H   0  0  0  0  0
   -0.7101   -0.6216    3.3384 H   0  0  0  0  0
    6.4826    2.6527   -2.0531 H   0  0  0  0  0
    8.1090   -1.3152   -2.7430 H   0  0  0  0  0
    6.0015   -2.3365   -1.8627 H   0  0  0  0  0
    9.6131    2.8664   -3.3412 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 24  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 39  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 40  1  0  0  0
 27 41  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 42  1  0  0  0
M  CHG  2  14   1  16  -1
M  END

>  <Chemical Name>
CHEMBL604677

>  <PubChem CID>
1365686

>  <Formula>
C21H12N2O7

>  <Molecular Weight>
404.334000

>  <IUPAC Name>
2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H12N2O7/c24-19-17-9-4-12(21(26)27)10-18(17)20(25)22(19)14-2-1-3-16(11-14)30-15-7-5-13(6-8-15)23(28)29/h1-11H,(H,26,27)

>  <InChI Key>
HFYPTENHTPNXGP-UHFFFAOYSA-N

