19880610
  -OEChem-08092309332D

 24 24  0     0  0  0  0  0  0999 V2000
    3.7320   -0.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    2.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.8982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    3.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.1018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19880610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
218

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAACAAACADhgAYAAAMABgCIACFSEACAAAAAAAAICAAIAEADEAAAAAADAAAABiCTAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(2-hydroxyethoxy)ethyl]pyrrole-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(2-hydroxyethoxy)ethyl]pyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(2-hydroxyethoxy)ethyl]pyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME>
1-[2-(2-hydroxyethoxy)ethyl]pyrrole-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(2-hydroxyethyloxy)ethyl]pyrrole-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(2-hydroxyethoxy)ethyl]-3-pyrroline-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11NO4/c10-4-6-13-5-3-9-7(11)1-2-8(9)12/h1-2,10H,3-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
IIYLRYHFPWHINS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
185.06880783

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
185.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)N(C1=O)CCOCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)N(C1=O)CCOCCO

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
185.06880783

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
