
 D0SH0M

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.4973   -1.3147   -0.3456 C   0  0  0  0  0
    2.9965   -1.2563   -0.3316 C   0  0  0  0  0
    3.6621   -0.2489   -1.0428 C   0  0  0  0  0
    5.0570   -0.2057   -1.0690 C   0  0  0  0  0
    5.7940   -1.1789   -0.3971 C   0  0  0  0  0
    5.1429   -2.1591    0.3544 C   0  0  0  0  0
    3.7473   -2.2070    0.3716 C   0  0  0  0  0
    7.1639   -1.0855   -0.4620 O   0  0  0  0  0
    7.8824   -2.2045   -0.8308 C   0  0  0  0  0
    9.2023   -2.2511   -0.3679 C   0  0  0  0  0
    9.9628   -3.3478   -0.7263 C   0  0  0  0  0
    9.4578   -4.3610   -1.5151 C   0  0  0  0  0
    8.1678   -4.3311   -2.0072 C   0  0  0  0  0
    7.3792   -3.2255   -1.6702 C   0  0  0  0  0
   10.5065   -5.3629   -1.6805 C   0  0  0  0  0
   10.3079   -6.4135   -2.2613 O   0  0  0  0  0
   11.6055   -4.8965   -1.0056 N   0  0  0  0  0
   11.3532   -3.6756   -0.4204 C   0  0  0  0  0
   12.0729   -2.9096    0.1950 O   0  0  0  0  0
   12.8136   -5.5526   -1.0249 C   0  0  0  0  0
   13.2663   -6.2524   -1.9188 O   0  0  0  0  0
   13.6093   -5.2721    0.0295 O   0  0  0  0  0
    1.0764   -0.3577   -0.0212 H   0  0  0  0  0
    1.1193   -2.0910    0.3277 H   0  0  0  0  0
    1.1417   -1.5407   -1.3561 H   0  0  0  0  0
    3.0954    0.5067   -1.5827 H   0  0  0  0  0
    5.5660    0.5792   -1.6215 H   0  0  0  0  0
    5.7114   -2.8930    0.9182 H   0  0  0  0  0
    3.2505   -2.9912    0.9387 H   0  0  0  0  0
    9.6143   -1.4586    0.2490 H   0  0  0  0  0
    7.7851   -5.1294   -2.6359 H   0  0  0  0  0
    6.3682   -3.1663   -2.0694 H   0  0  0  0  0
   14.4441   -5.7418   -0.1758 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 18  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 33  1  0  0  0
M  END

>  <Chemical Name>
D0SH0M

>  <PubChem CID>
73755253

>  <Formula>
C16H11NO5

>  <Molecular Weight>
297.266000

>  <IUPAC Name>
5-(4-methylphenoxy)-1,3-dioxoisoindole-2-carboxylic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)OC2=CC3=C(C=C2)C(=O)N(C3=O)C(=O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)OC2=CC3=C(C=C2)C(=O)N(C3=O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C16H11NO5/c1-9-2-4-10(5-3-9)22-11-6-7-12-13(8-11)15(19)17(14(12)18)16(20)21/h2-8H,1H3,(H,20,21)

>  <InChI Key>
QSPCKQSNISDWOH-UHFFFAOYSA-N

