3584090
  -OEChem-05231300042D

 52 55  0     1  0  0  0  0  0999 V2000
   13.8186   -1.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0511    1.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0511   -2.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -0.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8241   -1.3917    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4173   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241   -0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1605   -2.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    0.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1617   -0.8717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804   -1.9952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0529   -2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9067   -0.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2164    0.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6997   -3.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5249   -3.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787   -3.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6161   -2.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.3356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    2.9744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    2.9744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 22  2  0  0  0  0
  5 24  1  0  0  0  0
  5 29  1  0  0  0  0
  6 26  1  0  0  0  0
  6 30  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3584090

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAFgBQAAAHgAQAAAADBzhmAYyxoPABACIAiVSUACCCAAlIgAIiAEPbMgOJjLEtZuHMShm1jnY6Yfd28OOwQACAgAQEACCAAQEACAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,5-dimethoxyphenyl)-1,3-dioxo-2-(tetrahydrofuran-2-ylmethyl)isoindoline-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,5-dimethoxyphenyl)-1,3-dioxo-2-(2-oxolanylmethyl)-5-isoindolecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2,5-dimethoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,5-dimethoxyphenyl)-1,3-bis(oxidanylidene)-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,5-dimethoxyphenyl)-1,3-diketo-2-(tetrahydrofurfuryl)isoindoline-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O6/c1-28-14-6-8-19(29-2)18(11-14)23-20(25)13-5-7-16-17(10-13)22(27)24(21(16)26)12-15-4-3-9-30-15/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
WFMMOBVVDZKYGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
410.147786

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
410.41988

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)OC)NC(=O)C2=CC3=C(C=C2)C(=O)N(C3=O)CC4CCCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)OC)NC(=O)C2=CC3=C(C=C2)C(=O)N(C3=O)CC4CCCO4

> <PUBCHEM_CACTVS_TPSA>
94.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.147786

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
23  24  8
23  25  8
24  27  8
25  26  8
26  28  8
27  28  8
9  11  3

$$$$