-OEChem-10311114443D

 16 16  0     0  0  0  0  0  0999 V2000
    1.6886    4.3905   -0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4522    1.2551    0.5521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    3.9521    1.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831    3.1999    0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    2.0777    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278    1.3281    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230    3.5318    0.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    1.9913    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.4413    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -0.0402   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.0812   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434   -0.6551   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    5.8186   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    1.9064    0.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    6.5629   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    0.8512    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
587794

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
10008631

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,2-benzenedicarboxylic acid, diethyl ester
84-66-2
InChI=1/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H
PHTHALIC ACID,DIETHYL ESTER
diethyl phthalate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
84-66-2

> <PUBCHEM_XREF_EXT_ID>
10008631

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/10008631

> <PUBCHEM_CID_ASSOCIATIONS>
6781  1

> <PUBCHEM_CONFORMER_ID>
0008F81200030001

> <PUBCHEM_COORDINATE_TYPE>
2
3
4

$$$$